vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.11.06 20:48:58
running 1 mpi-ranks, on 1 nodes
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = dummy process for control only one TSS job
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 100000000
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
SMASS = -3
POTIM = 0.01
TEBEG = 298.0
NWRITE = -1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 1.02 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: dummy process for control only one TSS j
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.066 0.079 0.987- 75 1.93 73 2.01 86 2.02 87 2.05
2 0.244 0.096 0.385- 102 1.95 74 1.96 78 1.97 120 2.00
3 0.081 0.221 0.116- 88 1.88 75 1.92 156 1.97 194 2.02
4 0.245 0.239 0.244- 76 1.93 74 1.98 77 2.01 194 2.02
5 0.104 0.104 0.507- 78 1.91 82 1.91 80 1.94 79 1.97
6 0.241 0.061 0.862- 81 1.99 108 2.00 196 2.06 86 2.08
7 0.141 0.243 0.626- 93 1.83 215 1.88 82 1.89 85 1.91
8 0.270 0.234 0.767- 85 1.90 84 1.93 83 1.94 81 1.98
9 0.082 0.322 0.964- 208 1.88 88 1.88 99 1.89 98 1.91
10 0.294 0.321 0.403- 197 1.86 76 1.87 92 1.87 134 1.96
11 0.058 0.623 0.157- 91 1.92 195 1.94 170 1.97 218 2.13
12 0.235 0.631 0.226- 91 1.94 90 1.96 89 1.98 217 2.13
13 0.155 0.373 0.511- 93 1.85 92 1.86 214 1.88 220 2.13
14 0.235 0.388 0.899- 98 1.88 142 1.89 94 1.91 83 1.98
15 0.083 0.566 0.709- 198 1.87 209 1.89 177 1.89 97 1.90
16 0.248 0.541 0.784- 97 1.84 94 1.95 96 1.99 95 2.06
17 0.073 0.780 0.016- 112 1.93 101 1.94 195 1.94 111 1.97
18 0.236 0.780 0.346- 105 1.92 100 1.93 89 1.95 146 2.07
19 0.090 0.933 0.125- 101 1.94 73 1.97 104 1.98 182 1.99
20 0.242 0.952 0.253- 103 1.86 100 1.89 104 1.96 102 1.97
21 0.087 0.743 0.458- 105 1.90 106 1.94 222 2.12 221 2.13
22 0.213 0.732 0.882- 199 1.87 111 1.95 107 1.98 95 2.08
23 0.071 0.961 0.640- 200 1.86 80 1.90 110 1.96 190 1.99
24 0.226 0.899 0.755- 108 1.99 110 2.00 109 2.02 107 2.06
25 0.405 0.071 0.985- 113 1.91 127 1.98 196 2.02 115 2.02
26 0.480 0.164 0.377- 143 1.77 210 1.78 114 1.83 119 1.86
27 0.412 0.224 0.118- 280 1.69 115 1.97 128 2.02 77 2.04 118 2.13
28 0.592 0.244 0.250- 114 1.92 117 2.05 116 2.08 118 2.14
29 0.392 0.088 0.516- 121 1.87 119 1.87 120 1.93 123 1.96
30 0.567 0.091 0.857- 122 1.92 149 1.99 127 2.00 165 2.05
31 0.423 0.234 0.649- 135 1.86 126 1.93 84 1.94 123 1.95
32 0.587 0.245 0.737- 126 1.89 122 1.95 125 2.01 124 2.02
33 0.396 0.392 0.001- 142 1.88 128 1.97 130 1.98 141 2.01
34 0.575 0.392 0.400- 129 1.90 172 1.92 133 1.97 116 2.03
35 0.356 0.568 0.085- 211 1.88 130 1.95 90 1.95 223 2.12
36 0.590 0.564 0.306- 201 1.88 131 1.89 132 1.96 129 1.99
37 0.417 0.376 0.525- 134 1.88 135 1.93 133 1.95 137 2.01
38 0.529 0.414 0.844- 216 1.87 124 2.01 136 2.05 141 2.06
39 0.399 0.530 0.659- 96 1.93 140 1.97 137 1.98 228 2.13
40 0.573 0.589 0.733- 139 1.93 140 1.97 136 2.03 138 2.05
41 0.473 0.768 0.921- 152 1.85 224 2.13 226 2.13 229 2.14
42 0.589 0.718 0.397- 131 1.91 185 1.97 145 1.97 225 2.13
43 0.375 0.974 0.138- 144 1.79 113 1.83 103 1.88 212 1.88
44 0.428 0.093 0.242- 144 1.77 143 1.79 202 1.87 213 1.88
45 0.418 0.801 0.457- 203 1.88 145 1.95 148 1.99 146 2.04
46 0.615 0.774 0.820- 152 1.83 147 1.92 193 1.98 138 2.00
47 0.387 0.923 0.611- 121 1.91 148 1.93 109 2.04 151 2.06
48 0.565 0.937 0.724- 147 1.94 150 1.99 149 2.04 151 2.07
49 0.734 0.115 0.987- 204 1.88 154 1.99 164 1.99 165 2.02
50 0.942 0.085 0.389- 153 1.96 79 2.00 158 2.00 181 2.02
51 0.763 0.257 0.128- 166 1.86 117 1.99 154 2.01 157 2.02
52 0.933 0.226 0.251- 155 1.96 156 1.97 153 1.99 157 1.99
53 0.790 0.087 0.527- 159 1.93 161 1.96 158 2.00 231 2.13
54 0.897 0.081 0.869- 164 1.99 160 1.99 189 2.02 87 2.03
55 0.753 0.260 0.628- 163 1.95 125 1.98 173 1.99 161 2.02
56 0.882 0.262 0.780- 162 1.91 163 1.96 160 1.97 232 2.13
57 0.799 0.427 0.065- 168 1.91 166 1.91 178 1.93 235 2.13
58 0.938 0.391 0.347- 155 1.93 167 1.95 233 2.07 219 2.13
59 0.762 0.504 0.238- 205 1.88 132 1.90 168 1.90 171 1.93 233 2.39
60 0.933 0.577 0.290- 170 1.88 167 1.96 171 1.97 169 1.97
61 0.734 0.415 0.506- 206 1.87 172 1.88 173 1.96 175 1.97
62 0.912 0.393 0.921- 99 1.89 178 1.91 162 1.96 174 1.96
63 0.717 0.581 0.604- 207 1.88 175 1.93 139 1.97 186 2.00
64 0.959 0.571 0.840- 177 1.89 176 1.93 174 1.99 234 2.13
65 0.765 0.808 0.941- 192 1.86 193 1.94 180 1.97 236 2.12
66 0.915 0.757 0.381- 106 1.89 169 1.96 179 2.00 184 2.06
67 0.829 0.878 0.109- 180 1.96 183 1.97 230 2.13 227 2.13
68 0.944 0.920 0.254- 182 1.93 183 1.95 179 2.04 181 2.05
69 0.748 0.762 0.510- 185 1.96 186 2.00 184 2.04 188 2.05
70 0.939 0.757 0.890- 192 1.88 112 1.90 176 1.93 187 1.96
71 0.749 0.925 0.639- 159 1.97 191 2.00 150 2.02 188 2.02
72 0.915 0.905 0.754- 190 1.95 187 1.99 189 2.02 191 2.02
73 0.020 0.998 0.060- 19 1.97 1 2.01
74 0.188 0.176 0.324- 2 1.96 4 1.98
75 0.134 0.148 0.047- 3 1.92 1 1.93
76 0.293 0.329 0.293- 10 1.87 4 1.93
77 0.328 0.175 0.188- 4 2.01 27 2.04
78 0.166 0.034 0.444- 5 1.91 2 1.97
79 0.024 0.153 0.439- 5 1.97 50 2.00
80 0.054 0.065 0.601- 23 1.90 5 1.94
81 0.234 0.123 0.763- 8 1.98 6 1.99
82 0.179 0.180 0.543- 7 1.89 5 1.91
83 0.239 0.275 0.869- 8 1.94 14 1.98
84 0.382 0.242 0.756- 8 1.93 31 1.94
85 0.224 0.293 0.684- 8 1.90 7 1.91
86 0.129 0.029 0.899- 1 2.02 6 2.08
87 0.972 0.140 0.941- 54 2.03 1 2.05
88 0.025 0.292 0.053- 9 1.88 3 1.88
89 0.284 0.733 0.253- 18 1.95 12 1.98
90 0.250 0.598 0.117- 35 1.95 12 1.96
91 0.123 0.636 0.248- 11 1.92 12 1.94
92 0.191 0.300 0.438- 13 1.86 10 1.87
93 0.086 0.323 0.580- 7 1.83 13 1.85
94 0.182 0.457 0.828- 14 1.91 16 1.95
95 0.278 0.630 0.862- 16 2.06 22 2.08
96 0.344 0.486 0.747- 39 1.93 16 1.99
97 0.193 0.582 0.701- 16 1.84 15 1.90
98 0.171 0.386 0.989- 14 1.88 9 1.91
99 0.018 0.377 0.891- 9 1.89 62 1.89
100 0.196 0.885 0.330- 20 1.89 18 1.93
101 0.144 0.862 0.053- 17 1.94 19 1.94
102 0.303 0.031 0.311- 2 1.95 20 1.97
103 0.310 0.899 0.186- 20 1.86 43 1.88
104 0.162 0.001 0.186- 20 1.96 19 1.98
105 0.139 0.722 0.361- 21 1.90 18 1.92
106 0.991 0.803 0.449- 66 1.89 21 1.94
107 0.182 0.791 0.787- 22 1.98 24 2.06
108 0.289 0.957 0.834- 24 1.99 6 2.00
109 0.286 0.875 0.655- 24 2.02 47 2.04
110 0.130 0.966 0.738- 23 1.96 24 2.00
111 0.121 0.703 0.943- 22 1.95 17 1.97
112 0.982 0.826 0.966- 70 1.90 17 1.93
113 0.363 0.978 0.031- 43 1.83 25 1.91
114 0.563 0.153 0.309- 26 1.83 28 1.92
115 0.465 0.136 0.065- 27 1.97 25 2.02
116 0.642 0.323 0.329- 34 2.03 28 2.08
117 0.679 0.196 0.182- 51 1.99 28 2.05
118 0.496 0.291 0.183- 27 2.13 28 2.14
119 0.481 0.084 0.452- 26 1.86 29 1.87
120 0.311 0.150 0.465- 197 1.72 29 1.93 2 2.00
121 0.352 0.985 0.524- 29 1.87 47 1.91
122 0.520 0.169 0.790- 30 1.92 32 1.95
123 0.422 0.123 0.621- 31 1.95 29 1.96
124 0.612 0.338 0.807- 38 2.01 32 2.02
125 0.686 0.195 0.699- 55 1.98 32 2.01
126 0.528 0.277 0.648- 32 1.89 31 1.93
127 0.479 0.030 0.905- 25 1.98 30 2.00
128 0.361 0.285 0.030- 33 1.97 27 2.02
129 0.527 0.469 0.333- 34 1.90 36 1.99
130 0.380 0.456 0.097- 35 1.95 33 1.98
131 0.635 0.616 0.393- 36 1.89 42 1.91
132 0.663 0.552 0.218- 59 1.90 36 1.96
133 0.499 0.329 0.460- 210 1.37 37 1.95 34 1.97
134 0.341 0.413 0.454- 37 1.88 10 1.96
135 0.362 0.294 0.580- 31 1.86 37 1.93
136 0.570 0.527 0.835- 40 2.03 38 2.05
137 0.464 0.453 0.601- 39 1.98 37 2.01
138 0.640 0.688 0.744- 46 2.00 40 2.05
139 0.624 0.530 0.650- 40 1.93 63 1.97
140 0.466 0.616 0.698- 40 1.97 39 1.97
141 0.507 0.392 0.961- 33 2.01 38 2.06
142 0.335 0.433 0.918- 33 1.88 14 1.89
143 0.394 0.157 0.319- 26 1.77 44 1.79
144 0.350 0.068 0.177- 44 1.77 43 1.79
145 0.483 0.708 0.443- 45 1.95 42 1.97
146 0.302 0.771 0.448- 45 2.04 18 2.07
147 0.534 0.842 0.780- 46 1.92 48 1.94
148 0.445 0.838 0.565- 47 1.93 45 1.99
149 0.626 0.014 0.792- 30 1.99 48 2.04
150 0.633 0.905 0.634- 48 1.99 71 2.02
151 0.459 0.984 0.686- 47 2.06 48 2.07
152 0.575 0.731 0.910- 46 1.83 41 1.85
153 0.877 0.153 0.323- 50 1.96 52 1.99
154 0.799 0.203 0.029- 49 1.99 51 2.01
155 0.997 0.301 0.311- 58 1.93 52 1.96
156 0.006 0.165 0.184- 52 1.97 3 1.97
157 0.856 0.292 0.193- 52 1.99 51 2.02
158 0.881 0.032 0.475- 53 2.00 50 2.00
159 0.767 0.039 0.627- 53 1.93 71 1.97
160 0.860 0.148 0.780- 56 1.97 54 1.99
161 0.811 0.199 0.544- 53 1.96 55 2.02
162 0.842 0.316 0.871- 56 1.91 62 1.96
163 0.833 0.315 0.689- 55 1.95 56 1.96
164 0.800 0.043 0.923- 49 1.99 54 1.99
165 0.637 0.155 0.933- 49 2.02 30 2.05
166 0.720 0.353 0.098- 51 1.86 57 1.91
167 0.993 0.491 0.338- 58 1.95 60 1.96
168 0.825 0.501 0.146- 59 1.90 57 1.91
169 0.976 0.680 0.321- 66 1.96 60 1.97
170 0.957 0.573 0.182- 60 1.88 11 1.97
171 0.821 0.566 0.314- 59 1.93 60 1.97
172 0.632 0.448 0.480- 61 1.88 34 1.92
173 0.684 0.340 0.578- 61 1.96 55 1.99
174 0.883 0.502 0.897- 62 1.96 64 1.99
175 0.741 0.530 0.505- 63 1.93 61 1.97
176 0.996 0.659 0.902- 64 1.93 70 1.93
177 0.050 0.518 0.803- 64 1.89 15 1.89
178 0.895 0.377 0.031- 62 1.91 57 1.93
179 0.873 0.844 0.313- 66 2.00 68 2.04
180 0.822 0.894 0.995- 67 1.96 65 1.97
181 0.997 0.003 0.323- 50 2.02 68 2.05
182 0.029 0.867 0.200- 68 1.93 19 1.99
183 0.882 0.963 0.167- 68 1.95 67 1.97
184 0.827 0.702 0.442- 69 2.04 66 2.06
185 0.657 0.797 0.448- 69 1.96 42 1.97
186 0.703 0.697 0.597- 63 2.00 69 2.00
187 0.953 0.798 0.784- 70 1.96 72 1.99
188 0.802 0.860 0.555- 71 2.02 69 2.05
189 0.957 0.987 0.829- 54 2.02 72 2.02
190 0.962 0.920 0.651- 72 1.95 23 1.99
191 0.797 0.901 0.744- 71 2.00 72 2.02
192 0.834 0.729 0.911- 65 1.86 70 1.88
193 0.708 0.840 0.847- 65 1.94 46 1.98
194 0.163 0.286 0.172- 237 1.09 240 1.09 3 2.02 4 2.02
195 0.037 0.725 0.110- 241 1.09 238 1.09 11 1.94 17 1.94
196 0.309 0.125 0.940- 239 1.09 242 1.09 25 2.02 6 2.06
197 0.354 0.232 0.422- 263 1.06 264 1.09 265 1.09 120 1.72 10 1.86
198 0.035 0.665 0.702- 266 1.09 268 1.09 267 1.09 15 1.87
199 0.275 0.798 0.946- 269 1.09 270 1.09 271 1.09 22 1.87
200 0.126 0.902 0.566- 273 1.09 274 1.09 272 1.09 23 1.86 222 1.88
201 0.514 0.636 0.269- 275 1.09 276 1.09 277 1.09 36 1.88
202 0.509 0.143 0.186- 280 1.08 279 1.08 278 1.09 44 1.87
203 0.445 0.879 0.382- 283 1.09 282 1.09 281 1.09 45 1.88
204 0.700 0.056 0.075- 286 1.09 285 1.09 284 1.09 49 1.88
205 0.740 0.403 0.274- 289 1.09 287 1.10 288 1.10 233 1.62 59 1.88
206 0.798 0.434 0.593- 291 1.09 292 1.09 290 1.09 61 1.87
207 0.802 0.564 0.673- 294 1.09 295 1.09 293 1.09 63 1.88
208 0.119 0.232 0.912- 298 1.09 297 1.09 296 1.09 9 1.88
209 0.048 0.504 0.624- 301 1.09 299 1.09 300 1.09 15 1.89
210 0.488 0.257 0.425- 304 1.10 303 1.10 302 1.10 133 1.37 26 1.78
211 0.371 0.597 0.980- 307 1.09 306 1.09 305 1.09 35 1.88 224 2.04
212 0.481 0.951 0.161- 309 1.09 308 1.09 310 1.09 43 1.88
213 0.469 0.001 0.288- 312 1.09 313 1.09 311 1.09 44 1.88
214 0.238 0.415 0.570- 315 1.09 314 1.09 316 1.09 13 1.88
215 0.076 0.186 0.695- 317 1.09 319 1.09 318 1.09 7 1.88
216 0.437 0.401 0.785- 321 1.09 320 1.09 322 1.09 38 1.87
217 0.286 0.543 0.299- 243 1.34 12 2.13
218 0.119 0.551 0.074- 244 1.34 11 2.13
219 0.912 0.372 0.469- 245 1.34 58 2.13
220 0.094 0.464 0.451- 246 1.34 13 2.13
221 0.060 0.634 0.512- 247 1.34 21 2.13
222 0.167 0.805 0.531- 248 1.34 274 1.59 200 1.88 21 2.12
223 0.437 0.632 0.156- 249 1.34 35 2.12
224 0.414 0.704 0.011- 250 1.34 211 2.04 41 2.13
225 0.575 0.755 0.278- 251 1.34 42 2.13
226 0.476 0.890 0.951- 252 1.34 41 2.13
227 0.891 0.771 0.129- 253 1.34 67 2.13
228 0.314 0.577 0.579- 254 1.34 39 2.13
229 0.412 0.753 0.813- 255 1.34 41 2.14
230 0.713 0.866 0.154- 256 1.34 67 2.13
231 0.690 0.076 0.453- 257 1.34 53 2.13
232 0.006 0.279 0.774- 258 1.34 56 2.13
233 0.834 0.393 0.285- 259 1.35 288 1.50 287 1.52 205 1.62 58 2.07 59 2.39
234 0.900 0.618 0.740- 260 1.34 64 2.13
235 0.752 0.492 0.969- 261 1.34 57 2.13
236 0.683 0.759 0.021- 262 1.34 65 2.12
237 0.195 0.318 0.126- 194 1.09
238 0.099 0.733 0.125- 195 1.09
239 0.272 0.143 0.989- 196 1.09
240 0.131 0.330 0.207- 194 1.09
241 0.011 0.688 0.065- 195 1.09
242 0.329 0.178 0.910- 196 1.09
243 0.360 0.528 0.275- 217 1.34
244 0.135 0.593 0.010- 218 1.34
245 0.883 0.437 0.500- 219 1.34
246 0.144 0.523 0.435- 220 1.34
247 0.117 0.615 0.563- 221 1.34
248 0.234 0.764 0.539- 222 1.34
249 0.408 0.704 0.170- 223 1.34
250 0.429 0.738 0.081- 224 1.34
251 0.500 0.779 0.267- 225 1.34
252 0.412 0.925 0.923- 226 1.34
253 0.847 0.724 0.176- 227 1.34
254 0.348 0.590 0.509- 228 1.34
255 0.408 0.822 0.775- 229 1.34
256 0.703 0.793 0.180- 230 1.34
257 0.626 0.063 0.497- 231 1.34
258 0.022 0.343 0.731- 232 1.34
259 0.796 0.325 0.300- 233 1.35
260 0.941 0.603 0.675- 234 1.34
261 0.674 0.479 0.964- 235 1.34
262 0.688 0.680 0.017- 236 1.34
263 0.411 0.240 0.398- 197 1.06
264 0.358 0.221 0.485- 197 1.09
265 0.326 0.181 0.393- 197 1.09
266 0.994 0.673 0.750- 198 1.09
267 0.081 0.711 0.705- 198 1.09
268 0.004 0.670 0.646- 198 1.09
269 0.336 0.794 0.926- 199 1.09
270 0.254 0.858 0.941- 199 1.09
271 0.271 0.778 0.007- 199 1.09
272 0.087 0.857 0.541- 200 1.09
273 0.147 0.940 0.519- 200 1.09
274 0.175 0.873 0.595- 200 1.09 222 1.59
275 0.462 0.604 0.250- 201 1.09
276 0.498 0.676 0.316- 201 1.09
277 0.539 0.669 0.220- 201 1.09
278 0.563 0.142 0.220- 202 1.09
279 0.518 0.111 0.131- 202 1.08
280 0.492 0.203 0.173- 202 1.08 27 1.69
281 0.407 0.913 0.421- 203 1.09
282 0.432 0.830 0.343- 203 1.09
283 0.410 0.909 0.339- 203 1.09
284 0.740 0.067 0.124- 204 1.09
285 0.641 0.075 0.091- 204 1.09
286 0.700 0.994 0.061- 204 1.09
287 0.767 0.359 0.235- 205 1.10 233 1.52
288 0.761 0.395 0.335- 205 1.10 233 1.50
289 0.676 0.394 0.274- 205 1.09
290 0.829 0.489 0.585- 206 1.09
291 0.761 0.437 0.646- 206 1.09
292 0.840 0.386 0.600- 206 1.09
293 0.791 0.593 0.729- 207 1.09
294 0.810 0.501 0.683- 207 1.09
295 0.856 0.588 0.646- 207 1.09
296 0.133 0.246 0.851- 208 1.09
297 0.171 0.210 0.941- 208 1.09
298 0.073 0.187 0.913- 208 1.09
299 0.079 0.448 0.624- 209 1.09
300 0.985 0.493 0.630- 209 1.09
301 0.059 0.535 0.569- 209 1.09
302 0.465 0.303 0.386- 210 1.10
303 0.454 0.256 0.480- 210 1.10
304 0.550 0.268 0.437- 210 1.10
305 0.336 0.650 0.967- 211 1.09
306 0.433 0.609 0.969- 211 1.09
307 0.352 0.549 0.942- 211 1.09
308 0.513 0.939 0.106- 212 1.09
309 0.508 0.002 0.190- 212 1.09
310 0.485 0.900 0.199- 212 1.09
311 0.531 0.996 0.274- 213 1.09
312 0.438 0.950 0.265- 213 1.09
313 0.461 0.004 0.352- 213 1.09
314 0.284 0.371 0.577- 214 1.09
315 0.263 0.466 0.540- 214 1.09
316 0.217 0.433 0.628- 214 1.09
317 0.084 0.123 0.685- 215 1.09
318 0.091 0.200 0.755- 215 1.09
319 0.015 0.201 0.684- 215 1.09
320 0.386 0.406 0.824- 216 1.09
321 0.434 0.446 0.740- 216 1.09
322 0.438 0.343 0.757- 216 1.09
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4913.0000
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 17.000000000 0.000000000 0.000000000 0.058823529 0.000000000
0.000000000 0.000000000 17.000000000 0.000000000 0.000000000 0.058823529
length of vectors
17.000000000 17.000000000 17.000000000 0.058823529 0.058823529 0.058823529
position of ions in fractional coordinates (direct lattice)
0.066040050 0.079311610 0.987243790
0.243598970 0.096111140 0.385122990
0.081383190 0.220645720 0.116105770
0.244753440 0.238644290 0.243571260
0.104450860 0.103963280 0.506525520
0.240907340 0.060740210 0.862486750
0.141374170 0.243270190 0.626312880
0.269778040 0.234262060 0.767019450
0.082023890 0.322438430 0.963622950
0.293699430 0.320517560 0.402843660
0.057673530 0.623267710 0.156561420
0.234815100 0.631283860 0.225709070
0.154613780 0.373006420 0.511317400
0.235096210 0.387832920 0.898581760
0.082672980 0.566025790 0.708818010
0.247747760 0.541038190 0.784479320
0.073299510 0.780289690 0.016210460
0.235586930 0.780010830 0.346251200
0.090018100 0.932647210 0.125251650
0.241932580 0.951581200 0.253040700
0.087355610 0.743127050 0.457663690
0.213259390 0.731952660 0.882400430
0.070693670 0.961284140 0.639601690
0.226017930 0.899329470 0.754739120
0.404999670 0.071214740 0.985020780
0.480349200 0.164011080 0.377144030
0.412439780 0.224443740 0.118056160
0.591957020 0.244488330 0.249998920
0.391537190 0.087556190 0.515811060
0.567476810 0.091490510 0.856774380
0.422989290 0.234336960 0.648991250
0.586658730 0.245479750 0.737070590
0.395910980 0.391881270 0.001310560
0.575177860 0.392333980 0.399777130
0.356485440 0.567711070 0.085430790
0.589681610 0.563796780 0.305954070
0.417297700 0.375564240 0.524596440
0.529171330 0.413706520 0.844283760
0.398875160 0.529940250 0.658509860
0.572773410 0.588565650 0.733044350
0.473421770 0.767646360 0.921243490
0.589216970 0.718420510 0.397179690
0.375344650 0.974013240 0.137935960
0.428130700 0.093120100 0.242103320
0.417554020 0.801319180 0.456719120
0.615323380 0.774463430 0.820395760
0.386698670 0.922871440 0.611191590
0.564549780 0.936755280 0.723742570
0.734448940 0.114651980 0.987401000
0.942373610 0.084756240 0.389426520
0.763325770 0.257202040 0.127934920
0.933213990 0.225904780 0.251210050
0.790349970 0.086726710 0.526802170
0.896806950 0.081318750 0.868596080
0.752788800 0.259846980 0.627931810
0.881633440 0.262376000 0.779821720
0.798937910 0.426965180 0.065453070
0.938405750 0.390733400 0.347276730
0.762029120 0.504396080 0.238174980
0.933427970 0.576993860 0.289754260
0.733996720 0.414679360 0.505906170
0.912272660 0.393048920 0.921003400
0.716971760 0.580794900 0.604205900
0.959291220 0.571190480 0.839669580
0.765207830 0.808471300 0.940813090
0.915203330 0.757326840 0.381051200
0.829199870 0.878054310 0.108552180
0.944079700 0.920129310 0.253528290
0.748148250 0.762166650 0.509897810
0.939141600 0.756509360 0.890250050
0.749418380 0.925053820 0.638553510
0.915057410 0.905181750 0.754100320
0.019939910 0.998385640 0.059989450
0.187664100 0.176058130 0.323913770
0.133504390 0.147660460 0.047346120
0.292600060 0.328747630 0.293205840
0.327755120 0.175226910 0.187612550
0.165638730 0.033908350 0.443863610
0.023680780 0.153264610 0.439231140
0.054383250 0.064994350 0.601229100
0.234424910 0.123194580 0.763348270
0.178976440 0.179815180 0.543132690
0.239240310 0.274975470 0.869316520
0.382388030 0.241666380 0.755660080
0.224260580 0.292882300 0.683646440
0.128600520 0.029486740 0.899497400
0.972283670 0.139606110 0.940928890
0.024595760 0.292160360 0.053368760
0.283568020 0.733201420 0.252817950
0.250313710 0.597989050 0.116687250
0.122958680 0.636047000 0.247695620
0.191419420 0.300325590 0.438494000
0.086053370 0.322597980 0.579587380
0.182147630 0.457442160 0.827605640
0.277566880 0.629669150 0.861683470
0.343753030 0.485612690 0.747426710
0.193156490 0.581554010 0.700513940
0.171273310 0.385792630 0.988697400
0.018255250 0.377481980 0.891329840
0.196092460 0.885279000 0.330022060
0.143794270 0.862359210 0.052788810
0.302611390 0.031010140 0.311310560
0.310400260 0.898660820 0.185721430
0.161790220 0.001309250 0.186307870
0.139188430 0.722436270 0.360621440
0.990816020 0.803100160 0.448717860
0.182227160 0.790915270 0.786825190
0.289373670 0.957147210 0.834242920
0.285744540 0.874856740 0.654929780
0.130362940 0.966232890 0.737979710
0.120825120 0.703316060 0.943441020
0.982288140 0.826025480 0.966222660
0.362963520 0.977970980 0.031063730
0.562985450 0.152859260 0.308945670
0.464940270 0.135884510 0.064879800
0.641842540 0.323471990 0.328601970
0.679154090 0.196110070 0.182251890
0.495987120 0.291489270 0.183435220
0.481232830 0.084057220 0.451943850
0.311350380 0.150139630 0.465091540
0.351740540 0.985215280 0.524399860
0.519691190 0.168591680 0.789541790
0.422495460 0.123096440 0.621056140
0.612442860 0.338085550 0.807017400
0.686320460 0.195114630 0.698519450
0.527897100 0.277146750 0.648381650
0.479475860 0.030423840 0.904903400
0.360914500 0.284933530 0.029622780
0.527382950 0.468847930 0.333388250
0.380016280 0.456118210 0.097084570
0.635461780 0.615915420 0.392888810
0.662848330 0.551578130 0.217572980
0.499481680 0.328551560 0.459621470
0.340851160 0.412527960 0.454014140
0.361831470 0.293922460 0.580303570
0.570303520 0.526720920 0.835494350
0.464309210 0.452748510 0.600643970
0.640230350 0.688247710 0.743883820
0.623631940 0.529800990 0.650410440
0.465935710 0.615692920 0.698204420
0.507224640 0.391750810 0.961425000
0.335022100 0.433084510 0.918395880
0.394469040 0.156766990 0.319110680
0.349982540 0.068449060 0.177469360
0.483028270 0.707862520 0.442704150
0.301638670 0.771456410 0.447893050
0.534444000 0.842310150 0.780280880
0.445331580 0.837545890 0.564671890
0.626197100 0.013934890 0.792081740
0.632628520 0.904756690 0.634392650
0.459008360 0.984470420 0.686307890
0.575151670 0.730989570 0.910295850
0.876906060 0.152799990 0.322957110
0.798743290 0.202659990 0.029496740
0.997222770 0.300811490 0.310692460
0.005693780 0.164816560 0.184191900
0.856074430 0.292346980 0.193010550
0.880606680 0.032290420 0.474909660
0.767321240 0.039130320 0.627458710
0.859970480 0.148291470 0.779739780
0.810830550 0.199072210 0.543801680
0.842458170 0.316022520 0.870695810
0.833420690 0.314595550 0.688713700
0.800437510 0.042978960 0.922749320
0.636690680 0.154600580 0.932637500
0.720322530 0.352971170 0.097596280
0.993358610 0.491119180 0.337600350
0.825232200 0.500573750 0.145782520
0.975943560 0.680271810 0.320764620
0.956578670 0.572963220 0.181552080
0.820903610 0.565501250 0.313599510
0.631621570 0.448124610 0.480113940
0.683752000 0.340045540 0.577687880
0.883411900 0.502263720 0.896616840
0.741457020 0.530457220 0.505434390
0.995832960 0.658651090 0.902226890
0.049514000 0.517885290 0.803384700
0.895056740 0.377389190 0.030858200
0.872885140 0.843801940 0.312984090
0.821634090 0.894401890 0.994600260
0.997433240 0.003178990 0.323001590
0.028643990 0.866689570 0.200071200
0.882149990 0.962733420 0.167269820
0.826604030 0.701695370 0.442413720
0.657267130 0.797130410 0.448462850
0.702550080 0.697138990 0.596761760
0.953023070 0.798486850 0.783809380
0.802371780 0.859896070 0.554500180
0.957483840 0.987234980 0.829041680
0.961900790 0.919970710 0.650519700
0.796534180 0.900824460 0.743891310
0.833733780 0.728798770 0.910546150
0.707895770 0.840247070 0.847102980
0.163097190 0.286467570 0.171710530
0.037405510 0.725016080 0.109590040
0.309034900 0.124834530 0.939906650
0.353932040 0.231581360 0.422280700
0.035369040 0.665261290 0.701713540
0.275219530 0.797708670 0.945639540
0.125757060 0.901816500 0.565870310
0.514305390 0.635712620 0.269061680
0.508741440 0.142532670 0.185630930
0.444754760 0.878667490 0.382495080
0.700401390 0.056479550 0.075072720
0.739569480 0.402523380 0.274464530
0.797736900 0.433540010 0.593393430
0.802334800 0.563879110 0.672606480
0.118778600 0.231647420 0.911955340
0.047917940 0.503858950 0.623786320
0.487969720 0.256916750 0.424626430
0.370863720 0.596870830 0.979886650
0.481312610 0.951238010 0.160676600
0.468742370 0.000877670 0.288091770
0.238483370 0.415320720 0.570032660
0.076064570 0.185916470 0.694713600
0.437055580 0.400683130 0.785047510
0.285839080 0.543413520 0.299293500
0.119196010 0.551421600 0.074297080
0.912440020 0.371595390 0.468605420
0.093666290 0.464336150 0.451233830
0.060103850 0.633587840 0.511717590
0.166885460 0.805245930 0.531426210
0.437190840 0.632360900 0.155632820
0.414384420 0.703926570 0.011381090
0.574506050 0.755374700 0.278317070
0.476303100 0.889538500 0.951027030
0.890909550 0.771072960 0.129435500
0.313895140 0.577088430 0.579335230
0.412031250 0.752594980 0.812637220
0.713061980 0.866407700 0.153730980
0.689726080 0.076344570 0.452797230
0.005965760 0.278773020 0.773810470
0.833671120 0.392928020 0.284744280
0.899613320 0.617877050 0.739914590
0.751998430 0.491869950 0.968953350
0.683403290 0.758589210 0.020999240
0.194890650 0.318481260 0.126325870
0.099158620 0.732940290 0.125327070
0.271679640 0.142571790 0.988879070
0.131044950 0.329702560 0.206551360
0.011372770 0.687559260 0.064846700
0.328579160 0.177868470 0.909668020
0.359565500 0.528496690 0.275098670
0.135380500 0.593323990 0.009664820
0.883065580 0.437422830 0.500150820
0.143525560 0.523068510 0.435386690
0.116694960 0.615074730 0.563221780
0.233684290 0.764237570 0.538606750
0.407575450 0.703933500 0.170097690
0.428584520 0.737750550 0.080973410
0.500180080 0.778871170 0.267125450
0.411883590 0.925186170 0.922758800
0.847332300 0.724336160 0.175583120
0.347611430 0.590359630 0.509394990
0.407551560 0.821740720 0.774863030
0.702528780 0.792988860 0.180035450
0.625851810 0.063462320 0.497003910
0.022112250 0.343273350 0.731371470
0.795565870 0.324810190 0.299614550
0.941484650 0.602786150 0.674914820
0.674345280 0.478727220 0.963683360
0.688404840 0.679901820 0.017219180
0.410795730 0.239646940 0.397811360
0.358493270 0.221328990 0.485482240
0.326343460 0.181346660 0.393283520
0.993987050 0.672748080 0.749957220
0.080694520 0.710533450 0.705217260
0.004467770 0.670303690 0.645837770
0.336175040 0.794413130 0.926399190
0.254366820 0.858030530 0.940742380
0.271047360 0.778498480 0.006801700
0.086670230 0.857429180 0.541026790
0.147234510 0.940040330 0.519214180
0.175357890 0.873233520 0.594766140
0.462168010 0.603971870 0.249852880
0.498493260 0.676126250 0.316303250
0.538615090 0.668867590 0.219806200
0.562507980 0.141777630 0.220025830
0.518432690 0.111352500 0.130818350
0.492224440 0.202679860 0.173400930
0.406903170 0.913349570 0.420887210
0.432017000 0.829877500 0.342979350
0.409830540 0.909255790 0.338554450
0.740354480 0.066694470 0.124226110
0.641277980 0.075103060 0.091430270
0.699937540 0.994078220 0.060542990
0.767030570 0.359420960 0.235247180
0.761134830 0.395337770 0.334773300
0.676134800 0.393726840 0.273720910
0.829178070 0.488892250 0.585385890
0.761279870 0.436879680 0.645829180
0.839936420 0.385700750 0.599608870
0.790964320 0.593123810 0.728560250
0.809980890 0.501191790 0.682516510
0.855597070 0.588000750 0.646395240
0.133032930 0.246296450 0.851020100
0.171338750 0.209891100 0.941439680
0.073390480 0.186503930 0.912890720
0.079347840 0.447969060 0.623780420
0.984930310 0.492896260 0.629706190
0.059072310 0.534638020 0.568741120
0.464725970 0.302860580 0.385545060
0.454184830 0.255653400 0.479572820
0.550150330 0.268358980 0.437386960
0.336325900 0.649566840 0.967446210
0.432900510 0.609007990 0.969382350
0.351591140 0.549269930 0.941692180
0.512695400 0.938887180 0.106108240
0.508179940 0.001528500 0.189651240
0.484504800 0.899995850 0.199162010
0.531276250 0.995853360 0.274472750
0.437675520 0.949996380 0.264901740
0.461052490 0.003535520 0.351736040
0.284179800 0.370951330 0.577266740
0.262587490 0.466150890 0.539526090
0.216956520 0.433321270 0.627862960
0.084340550 0.123235280 0.684809530
0.091105870 0.200149020 0.755480800
0.014834380 0.201451340 0.683727600
0.386020940 0.405566380 0.823523520
0.434213100 0.445845100 0.739803440
0.437555640 0.342802650 0.757476970
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.058823529 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058823529 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058823529 0.000000000 0.000000000 1.000000000
Length of vectors
0.058823529 0.058823529 0.058823529
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 818
number of dos NEDOS = 301 number of ions NIONS = 322
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4233
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 72 121 23 20 86
NGX,Y,Z is equivalent to a cutoff of 8.21, 8.21, 8.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.43, 16.43, 16.43 a.u.
SYSTEM = dummy process for control only one TSS j
POSCAR = dummy process for control only one TSS j
Startparameter for this run:
NWRITE = -1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.72 27.72 27.72*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = ****** number of steps for IOM
NBLOCK = 1; KBLOCK = ****** inner block; outer block
IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 12 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.0100 time-step for ionic-motion
TEIN = 298.0 initial temperature
TEBEG = 298.0; TEEND = 298.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+48 mass= -0.660E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 32.07 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 1.02 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 1312.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 15.26 102.96
Fermi-wavevector in a.u.,A,eV,Ry = 1.054234 1.992214 15.121654 1.111410
Thomas-Fermi vector in A = 2.189387
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using a microcanonical ensemble
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 162
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4913.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 17.000000000 0.000000000 0.000000000 0.058823529 0.000000000
0.000000000 0.000000000 17.000000000 0.000000000 0.000000000 0.058823529
length of vectors
17.000000000 17.000000000 17.000000000 0.058823529 0.058823529 0.058823529
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06604005 0.07931161 0.98724379
0.24359897 0.09611114 0.38512299
0.08138319 0.22064572 0.11610577
0.24475344 0.23864429 0.24357126
0.10445086 0.10396328 0.50652552
0.24090734 0.06074021 0.86248675
0.14137417 0.24327019 0.62631288
0.26977804 0.23426206 0.76701945
0.08202389 0.32243843 0.96362295
0.29369943 0.32051756 0.40284366
0.05767353 0.62326771 0.15656142
0.23481510 0.63128386 0.22570907
0.15461378 0.37300642 0.51131740
0.23509621 0.38783292 0.89858176
0.08267298 0.56602579 0.70881801
0.24774776 0.54103819 0.78447932
0.07329951 0.78028969 0.01621046
0.23558693 0.78001083 0.34625120
0.09001810 0.93264721 0.12525165
0.24193258 0.95158120 0.25304070
0.08735561 0.74312705 0.45766369
0.21325939 0.73195266 0.88240043
0.07069367 0.96128414 0.63960169
0.22601793 0.89932947 0.75473912
0.40499967 0.07121474 0.98502078
0.48034920 0.16401108 0.37714403
0.41243978 0.22444374 0.11805616
0.59195702 0.24448833 0.24999892
0.39153719 0.08755619 0.51581106
0.56747681 0.09149051 0.85677438
0.42298929 0.23433696 0.64899125
0.58665873 0.24547975 0.73707059
0.39591098 0.39188127 0.00131056
0.57517786 0.39233398 0.39977713
0.35648544 0.56771107 0.08543079
0.58968161 0.56379678 0.30595407
0.41729770 0.37556424 0.52459644
0.52917133 0.41370652 0.84428376
0.39887516 0.52994025 0.65850986
0.57277341 0.58856565 0.73304435
0.47342177 0.76764636 0.92124349
0.58921697 0.71842051 0.39717969
0.37534465 0.97401324 0.13793596
0.42813070 0.09312010 0.24210332
0.41755402 0.80131918 0.45671912
0.61532338 0.77446343 0.82039576
0.38669867 0.92287144 0.61119159
0.56454978 0.93675528 0.72374257
0.73444894 0.11465198 0.98740100
0.94237361 0.08475624 0.38942652
0.76332577 0.25720204 0.12793492
0.93321399 0.22590478 0.25121005
0.79034997 0.08672671 0.52680217
0.89680695 0.08131875 0.86859608
0.75278880 0.25984698 0.62793181
0.88163344 0.26237600 0.77982172
0.79893791 0.42696518 0.06545307
0.93840575 0.39073340 0.34727673
0.76202912 0.50439608 0.23817498
0.93342797 0.57699386 0.28975426
0.73399672 0.41467936 0.50590617
0.91227266 0.39304892 0.92100340
0.71697176 0.58079490 0.60420590
0.95929122 0.57119048 0.83966958
0.76520783 0.80847130 0.94081309
0.91520333 0.75732684 0.38105120
0.82919987 0.87805431 0.10855218
0.94407970 0.92012931 0.25352829
0.74814825 0.76216665 0.50989781
0.93914160 0.75650936 0.89025005
0.74941838 0.92505382 0.63855351
0.91505741 0.90518175 0.75410032
0.01993991 0.99838564 0.05998945
0.18766410 0.17605813 0.32391377
0.13350439 0.14766046 0.04734612
0.29260006 0.32874763 0.29320584
0.32775512 0.17522691 0.18761255
0.16563873 0.03390835 0.44386361
0.02368078 0.15326461 0.43923114
0.05438325 0.06499435 0.60122910
0.23442491 0.12319458 0.76334827
0.17897644 0.17981518 0.54313269
0.23924031 0.27497547 0.86931652
0.38238803 0.24166638 0.75566008
0.22426058 0.29288230 0.68364644
0.12860052 0.02948674 0.89949740
0.97228367 0.13960611 0.94092889
0.02459576 0.29216036 0.05336876
0.28356802 0.73320142 0.25281795
0.25031371 0.59798905 0.11668725
0.12295868 0.63604700 0.24769562
0.19141942 0.30032559 0.43849400
0.08605337 0.32259798 0.57958738
0.18214763 0.45744216 0.82760564
0.27756688 0.62966915 0.86168347
0.34375303 0.48561269 0.74742671
0.19315649 0.58155401 0.70051394
0.17127331 0.38579263 0.98869740
0.01825525 0.37748198 0.89132984
0.19609246 0.88527900 0.33002206
0.14379427 0.86235921 0.05278881
0.30261139 0.03101014 0.31131056
0.31040026 0.89866082 0.18572143
0.16179022 0.00130925 0.18630787
0.13918843 0.72243627 0.36062144
0.99081602 0.80310016 0.44871786
0.18222716 0.79091527 0.78682519
0.28937367 0.95714721 0.83424292
0.28574454 0.87485674 0.65492978
0.13036294 0.96623289 0.73797971
0.12082512 0.70331606 0.94344102
0.98228814 0.82602548 0.96622266
0.36296352 0.97797098 0.03106373
0.56298545 0.15285926 0.30894567
0.46494027 0.13588451 0.06487980
0.64184254 0.32347199 0.32860197
0.67915409 0.19611007 0.18225189
0.49598712 0.29148927 0.18343522
0.48123283 0.08405722 0.45194385
0.31135038 0.15013963 0.46509154
0.35174054 0.98521528 0.52439986
0.51969119 0.16859168 0.78954179
0.42249546 0.12309644 0.62105614
0.61244286 0.33808555 0.80701740
0.68632046 0.19511463 0.69851945
0.52789710 0.27714675 0.64838165
0.47947586 0.03042384 0.90490340
0.36091450 0.28493353 0.02962278
0.52738295 0.46884793 0.33338825
0.38001628 0.45611821 0.09708457
0.63546178 0.61591542 0.39288881
0.66284833 0.55157813 0.21757298
0.49948168 0.32855156 0.45962147
0.34085116 0.41252796 0.45401414
0.36183147 0.29392246 0.58030357
0.57030352 0.52672092 0.83549435
0.46430921 0.45274851 0.60064397
0.64023035 0.68824771 0.74388382
0.62363194 0.52980099 0.65041044
0.46593571 0.61569292 0.69820442
0.50722464 0.39175081 0.96142500
0.33502210 0.43308451 0.91839588
0.39446904 0.15676699 0.31911068
0.34998254 0.06844906 0.17746936
0.48302827 0.70786252 0.44270415
0.30163867 0.77145641 0.44789305
0.53444400 0.84231015 0.78028088
0.44533158 0.83754589 0.56467189
0.62619710 0.01393489 0.79208174
0.63262852 0.90475669 0.63439265
0.45900836 0.98447042 0.68630789
0.57515167 0.73098957 0.91029585
0.87690606 0.15279999 0.32295711
0.79874329 0.20265999 0.02949674
0.99722277 0.30081149 0.31069246
0.00569378 0.16481656 0.18419190
0.85607443 0.29234698 0.19301055
0.88060668 0.03229042 0.47490966
0.76732124 0.03913032 0.62745871
0.85997048 0.14829147 0.77973978
0.81083055 0.19907221 0.54380168
0.84245817 0.31602252 0.87069581
0.83342069 0.31459555 0.68871370
0.80043751 0.04297896 0.92274932
0.63669068 0.15460058 0.93263750
0.72032253 0.35297117 0.09759628
0.99335861 0.49111918 0.33760035
0.82523220 0.50057375 0.14578252
0.97594356 0.68027181 0.32076462
0.95657867 0.57296322 0.18155208
0.82090361 0.56550125 0.31359951
0.63162157 0.44812461 0.48011394
0.68375200 0.34004554 0.57768788
0.88341190 0.50226372 0.89661684
0.74145702 0.53045722 0.50543439
0.99583296 0.65865109 0.90222689
0.04951400 0.51788529 0.80338470
0.89505674 0.37738919 0.03085820
0.87288514 0.84380194 0.31298409
0.82163409 0.89440189 0.99460026
0.99743324 0.00317899 0.32300159
0.02864399 0.86668957 0.20007120
0.88214999 0.96273342 0.16726982
0.82660403 0.70169537 0.44241372
0.65726713 0.79713041 0.44846285
0.70255008 0.69713899 0.59676176
0.95302307 0.79848685 0.78380938
0.80237178 0.85989607 0.55450018
0.95748384 0.98723498 0.82904168
0.96190079 0.91997071 0.65051970
0.79653418 0.90082446 0.74389131
0.83373378 0.72879877 0.91054615
0.70789577 0.84024707 0.84710298
0.16309719 0.28646757 0.17171053
0.03740551 0.72501608 0.10959004
0.30903490 0.12483453 0.93990665
0.35393204 0.23158136 0.42228070
0.03536904 0.66526129 0.70171354
0.27521953 0.79770867 0.94563954
0.12575706 0.90181650 0.56587031
0.51430539 0.63571262 0.26906168
0.50874144 0.14253267 0.18563093
0.44475476 0.87866749 0.38249508
0.70040139 0.05647955 0.07507272
0.73956948 0.40252338 0.27446453
0.79773690 0.43354001 0.59339343
0.80233480 0.56387911 0.67260648
0.11877860 0.23164742 0.91195534
0.04791794 0.50385895 0.62378632
0.48796972 0.25691675 0.42462643
0.37086372 0.59687083 0.97988665
0.48131261 0.95123801 0.16067660
0.46874237 0.00087767 0.28809177
0.23848337 0.41532072 0.57003266
0.07606457 0.18591647 0.69471360
0.43705558 0.40068313 0.78504751
0.28583908 0.54341352 0.29929350
0.11919601 0.55142160 0.07429708
0.91244002 0.37159539 0.46860542
0.09366629 0.46433615 0.45123383
0.06010385 0.63358784 0.51171759
0.16688546 0.80524593 0.53142621
0.43719084 0.63236090 0.15563282
0.41438442 0.70392657 0.01138109
0.57450605 0.75537470 0.27831707
0.47630310 0.88953850 0.95102703
0.89090955 0.77107296 0.12943550
0.31389514 0.57708843 0.57933523
0.41203125 0.75259498 0.81263722
0.71306198 0.86640770 0.15373098
0.68972608 0.07634457 0.45279723
0.00596576 0.27877302 0.77381047
0.83367112 0.39292802 0.28474428
0.89961332 0.61787705 0.73991459
0.75199843 0.49186995 0.96895335
0.68340329 0.75858921 0.02099924
0.19489065 0.31848126 0.12632587
0.09915862 0.73294029 0.12532707
0.27167964 0.14257179 0.98887907
0.13104495 0.32970256 0.20655136
0.01137277 0.68755926 0.06484670
0.32857916 0.17786847 0.90966802
0.35956550 0.52849669 0.27509867
0.13538050 0.59332399 0.00966482
0.88306558 0.43742283 0.50015082
0.14352556 0.52306851 0.43538669
0.11669496 0.61507473 0.56322178
0.23368429 0.76423757 0.53860675
0.40757545 0.70393350 0.17009769
0.42858452 0.73775055 0.08097341
0.50018008 0.77887117 0.26712545
0.41188359 0.92518617 0.92275880
0.84733230 0.72433616 0.17558312
0.34761143 0.59035963 0.50939499
0.40755156 0.82174072 0.77486303
0.70252878 0.79298886 0.18003545
0.62585181 0.06346232 0.49700391
0.02211225 0.34327335 0.73137147
0.79556587 0.32481019 0.29961455
0.94148465 0.60278615 0.67491482
0.67434528 0.47872722 0.96368336
0.68840484 0.67990182 0.01721918
0.41079573 0.23964694 0.39781136
0.35849327 0.22132899 0.48548224
0.32634346 0.18134666 0.39328352
0.99398705 0.67274808 0.74995722
0.08069452 0.71053345 0.70521726
0.00446777 0.67030369 0.64583777
0.33617504 0.79441313 0.92639919
0.25436682 0.85803053 0.94074238
0.27104736 0.77849848 0.00680170
0.08667023 0.85742918 0.54102679
0.14723451 0.94004033 0.51921418
0.17535789 0.87323352 0.59476614
0.46216801 0.60397187 0.24985288
0.49849326 0.67612625 0.31630325
0.53861509 0.66886759 0.21980620
0.56250798 0.14177763 0.22002583
0.51843269 0.11135250 0.13081835
0.49222444 0.20267986 0.17340093
0.40690317 0.91334957 0.42088721
0.43201700 0.82987750 0.34297935
0.40983054 0.90925579 0.33855445
0.74035448 0.06669447 0.12422611
0.64127798 0.07510306 0.09143027
0.69993754 0.99407822 0.06054299
0.76703057 0.35942096 0.23524718
0.76113483 0.39533777 0.33477330
0.67613480 0.39372684 0.27372091
0.82917807 0.48889225 0.58538589
0.76127987 0.43687968 0.64582918
0.83993642 0.38570075 0.59960887
0.79096432 0.59312381 0.72856025
0.80998089 0.50119179 0.68251651
0.85559707 0.58800075 0.64639524
0.13303293 0.24629645 0.85102010
0.17133875 0.20989110 0.94143968
0.07339048 0.18650393 0.91289072
0.07934784 0.44796906 0.62378042
0.98493031 0.49289626 0.62970619
0.05907231 0.53463802 0.56874112
0.46472597 0.30286058 0.38554506
0.45418483 0.25565340 0.47957282
0.55015033 0.26835898 0.43738696
0.33632590 0.64956684 0.96744621
0.43290051 0.60900799 0.96938235
0.35159114 0.54926993 0.94169218
0.51269540 0.93888718 0.10610824
0.50817994 0.00152850 0.18965124
0.48450480 0.89999585 0.19916201
0.53127625 0.99585336 0.27447275
0.43767552 0.94999638 0.26490174
0.46105249 0.00353552 0.35173604
0.28417980 0.37095133 0.57726674
0.26258749 0.46615089 0.53952609
0.21695652 0.43332127 0.62786296
0.08434055 0.12323528 0.68480953
0.09110587 0.20014902 0.75548080
0.01483438 0.20145134 0.68372760
0.38602094 0.40556638 0.82352352
0.43421310 0.44584510 0.73980344
0.43755564 0.34280265 0.75747697
position of ions in cartesian coordinates (Angst):
1.12268085 1.34829737 16.78314443
4.14118249 1.63388938 6.54709083
1.38351423 3.75097724 1.97379809
4.16080848 4.05695293 4.14071142
1.77566462 1.76737576 8.61093384
4.09542478 1.03258357 14.66227475
2.40336089 4.13559323 10.64731896
4.58622668 3.98245502 13.03933065
1.39440613 5.48145331 16.38159015
4.99289031 5.44879852 6.84834222
0.98045001 10.59555107 2.66154414
3.99185670 10.73182562 3.83705419
2.62843426 6.34110914 8.69239580
3.99663557 6.59315964 15.27588992
1.40544066 9.62243843 12.04990617
4.21171192 9.19764923 13.33614844
1.24609167 13.26492473 0.27557782
4.00497781 13.26018411 5.88627040
1.53030770 15.85500257 2.12927805
4.11285386 16.17688040 4.30169190
1.48504537 12.63315985 7.78028273
3.62540963 12.44319522 15.00080731
1.20179239 16.34183038 10.87322873
3.84230481 15.28860099 12.83056504
6.88499439 1.21065058 16.74535326
8.16593640 2.78818836 6.41144851
7.01147626 3.81554358 2.00695472
10.06326934 4.15630161 4.24998164
6.65613223 1.48845523 8.76878802
9.64710577 1.55533867 14.56516446
7.19081793 3.98372832 11.03285125
9.97319841 4.17315575 12.53020003
6.73048666 6.66198159 0.02227952
9.77802362 6.66967766 6.79621121
6.06025248 9.65108819 1.45232343
10.02458737 9.58454526 5.20121919
7.09406090 6.38459208 8.91813948
8.99591261 7.03301084 14.35282392
6.78087772 9.00898425 11.19466762
9.73714797 10.00561605 12.46175395
8.04817009 13.04998812 15.66113933
10.01668849 12.21314867 6.75205473
6.38085905 16.55822508 2.34491132
7.27822190 1.58304170 4.11575644
7.09841834 13.62242606 7.76422504
10.46049746 13.16587831 13.94672792
6.57387739 15.68881448 10.39025703
9.59734626 15.92483976 12.30362369
12.48563198 1.94908366 16.78581700
16.02035137 1.44085608 6.62025084
12.97653809 4.37243468 2.17489364
15.86463783 3.84038126 4.27057085
13.43594949 1.47435407 8.95563689
15.24571815 1.38241875 14.76613336
12.79740960 4.41739866 10.67484077
14.98776848 4.46039200 13.25696924
13.58194447 7.25840806 1.11270219
15.95289775 6.64246780 5.90370441
12.95449504 8.57473336 4.04897466
15.86827549 9.80889562 4.92582242
12.47794424 7.04954912 8.60040489
15.50863522 6.68183164 15.65705780
12.18851992 9.87351330 10.27150030
16.30795074 9.71023816 14.27438286
13.00853311 13.74401210 15.99382253
15.55845661 12.87455628 6.47787040
14.09639779 14.92692327 1.84538706
16.04935490 15.64219827 4.30998093
12.71852025 12.95683305 8.66826277
15.96540720 12.86065912 15.13425085
12.74011246 15.72591494 10.85540967
15.55597597 15.38808975 12.81970544
0.33897847 16.97255588 1.01982065
3.19028970 2.99298821 5.50653409
2.26957463 2.51022782 0.80488404
4.97420102 5.58870971 4.98449928
5.57183704 2.97885747 3.18941335
2.81585841 0.57644195 7.54568137
0.40257326 2.60549837 7.46692938
0.92451525 1.10490395 10.22089470
3.98522347 2.09430786 12.97692059
3.04259948 3.05685806 9.23325573
4.06708527 4.67458299 14.77838084
6.50059651 4.10832846 12.84622136
3.81242986 4.97899910 11.62198948
2.18620884 0.50127458 15.29145580
16.52882239 2.37330387 15.99579113
0.41812792 4.96672612 0.90726892
4.82065634 12.46442414 4.29790515
4.25533307 10.16581385 1.98368325
2.09029756 10.81279900 4.21082554
3.25413014 5.10553503 7.45439800
1.46290729 5.48416566 9.85298546
3.09650971 7.77651672 14.06929588
4.71863696 10.70437555 14.64861899
5.84380151 8.25541573 12.70625407
3.28366033 9.88641817 11.90873698
2.91164627 6.55847471 16.80785580
0.31033925 6.41719366 15.15260728
3.33357182 15.04974300 5.61037502
2.44450259 14.66010657 0.89740977
5.14439363 0.52717238 5.29227952
5.27680442 15.27723394 3.15726431
2.75043374 0.02225725 3.16723379
2.36620331 12.28141659 6.13056448
16.84387234 13.65270272 7.62820362
3.09786172 13.44555959 13.37602823
4.91935239 16.27150257 14.18212964
4.85765718 14.87256458 11.13380626
2.21616998 16.42595913 12.54565507
2.05402704 11.95637302 16.03849734
16.69889838 14.04243316 16.42578522
6.17037984 16.62550666 0.52808341
9.57075265 2.59860742 5.25207639
7.90398459 2.31003667 1.10295660
10.91132318 5.49902383 5.58623349
11.54561953 3.33387119 3.09828213
8.43178104 4.95531759 3.11839874
8.18095811 1.42897274 7.68304545
5.29295646 2.55237371 7.90655618
5.97958918 16.74865976 8.91479762
8.83475023 2.86605856 13.42221043
7.18242282 2.09263948 10.55795438
10.41152862 5.74745435 13.71929580
11.66744782 3.31694871 11.87483065
8.97425070 4.71149475 11.02248805
8.15108962 0.51720528 15.38335780
6.13554650 4.84387001 0.50358726
8.96551015 7.97041481 5.66760025
6.46027676 7.75400957 1.65043769
10.80285026 10.47056214 6.67910977
11.26842161 9.37682821 3.69874066
8.49118856 5.58537652 7.81356499
5.79446972 7.01297532 7.71824038
6.15113499 4.99668182 9.86516069
9.69515984 8.95425564 14.20340395
7.89325657 7.69672467 10.21094749
10.88391595 11.70021107 12.64602494
10.60174298 9.00661683 11.05697748
7.92090707 10.46677964 11.86947514
8.62281888 6.65976377 16.34422500
5.69537570 7.36243667 15.61272996
6.70597368 2.66503883 5.42488156
5.94970318 1.16363402 3.01697912
8.21148059 12.03366284 7.52597055
5.12785739 13.11475897 7.61418185
9.08554800 14.31927255 13.26477496
7.57063686 14.23828013 9.59942213
10.64535070 0.23689313 13.46538958
10.75468484 15.38086373 10.78467505
7.80314212 16.73599714 11.66723413
9.77757839 12.42682269 15.47502945
14.90740302 2.59759983 5.49027087
13.57863593 3.44521983 0.50144458
16.95278709 5.11379533 5.28177182
0.09679426 2.80188152 3.13126230
14.55326531 4.96989866 3.28117935
14.97031356 0.54893714 8.07346422
13.04446108 0.66521544 10.66679807
14.61949816 2.52095499 13.25557626
13.78411935 3.38422757 9.24462856
14.32178889 5.37238284 14.80182877
14.16815173 5.34812435 11.70813290
13.60743767 0.73064232 15.68673844
10.82374156 2.62820986 15.85483750
12.24548301 6.00050989 1.65913676
16.88709637 8.34902606 5.73920595
14.02894740 8.50975375 2.47830284
16.59104052 11.56462077 5.45299854
16.26183739 9.74037474 3.08638536
13.95536137 9.61352125 5.33119167
10.73756669 7.61811837 8.16193698
11.62378400 5.78077418 9.82069396
15.01800230 8.53848324 15.24248628
12.60476934 9.01777274 8.59238463
16.92916032 11.19706853 15.33785713
0.84173800 8.80404993 13.65753990
15.21596458 6.41561623 0.52458940
14.83904738 14.34463298 5.32072953
13.96777953 15.20483213 16.90820442
16.95636508 0.05404283 5.49102703
0.48694783 14.73372269 3.40121040
14.99654983 16.36646814 2.84358694
14.05226851 11.92882129 7.52103324
11.17354121 13.55121697 7.62386845
11.94335136 11.85136283 10.14494992
16.20139219 13.57427645 13.32475946
13.64032026 14.61823319 9.42650306
16.27722528 16.78299466 14.09370856
16.35231343 15.63950207 11.05883490
13.54108106 15.31401582 12.64615227
14.17347426 12.38957909 15.47928455
12.03422809 14.28420019 14.40075066
2.77265223 4.86994869 2.91907901
0.63589367 12.32527336 1.86303068
5.25359330 2.12218701 15.97841305
6.01684468 3.93688312 7.17877190
0.60127368 11.30944193 11.92913018
4.67873201 13.56104739 16.07587218
2.13787002 15.33088050 9.61979527
8.74319163 10.80711454 4.57404856
8.64860448 2.42305539 3.15572581
7.56083092 14.93734733 6.50241636
11.90682363 0.96015235 1.27623624
12.57268116 6.84289746 4.66589701
13.56152730 7.37018017 10.08768831
13.63969160 9.58594487 11.43431016
2.01923620 3.93800614 15.50324078
0.81460498 8.56560215 10.60436744
8.29548524 4.36758475 7.21864931
6.30468324 10.14680411 16.65807305
8.18231437 16.17104617 2.73150220
7.96862029 0.01492039 4.89756009
4.05421729 7.06045224 9.69055522
1.29309769 3.16057999 11.81013120
7.42994486 6.81161321 13.34580767
4.85926436 9.23802984 5.08798950
2.02633217 9.37416720 1.26305036
15.51148034 6.31712163 7.96629214
1.59232693 7.89371455 7.67097511
1.02176545 10.77099328 8.69919903
2.83705282 13.68918081 9.03424557
7.43224428 10.75013530 2.64575794
7.04453514 11.96675169 0.19347853
9.76660285 12.84136990 4.73139019
8.09715270 15.12215450 16.16745951
15.14546235 13.10824032 2.20040350
5.33621738 9.81050331 9.84869891
7.00453125 12.79411466 13.81483274
12.12205366 14.72893090 2.61342666
11.72534336 1.29785769 7.69755291
0.10141792 4.73914134 13.15477799
14.17240904 6.67977634 4.84065276
15.29342644 10.50390985 12.57854803
12.78397331 8.36178915 16.47220695
11.61785593 12.89601657 0.35698708
3.31314105 5.41418142 2.14753979
1.68569654 12.45998493 2.13056019
4.61855388 2.42372043 16.81094419
2.22776415 5.60494352 3.51137312
0.19333709 11.68850742 1.10239390
5.58584572 3.02376399 15.46435634
6.11261350 8.98444373 4.67667739
2.30146850 10.08650783 0.16430194
15.01211486 7.43618811 8.50256394
2.43993452 8.89216467 7.40157373
1.98381432 10.45627041 9.57477026
3.97263293 12.99203869 9.15631475
6.92878265 11.96686950 2.89166073
7.28593684 12.54175935 1.37654797
8.50306136 13.24080989 4.54113265
7.00202103 15.72816489 15.68689960
14.40464910 12.31371472 2.98491304
5.90939431 10.03611371 8.65971483
6.92837652 13.96959224 13.17267151
11.94298926 13.48081062 3.06060265
10.63948077 1.07885944 8.44906647
0.37590825 5.83564695 12.43331499
13.52461979 5.52177323 5.09344735
16.00523905 10.24736455 11.47355194
11.46386976 8.13836274 16.38261712
11.70288228 11.55833094 0.29272606
6.98352741 4.07399798 6.76279312
6.09438559 3.76259283 8.25319808
5.54783882 3.08289322 6.68581984
16.89777985 11.43671736 12.74927274
1.37180684 12.07906865 11.98869342
0.07595209 11.39516273 10.97924209
5.71497568 13.50502321 15.74878623
4.32423594 14.58651901 15.99262046
4.60780512 13.23447416 0.11562890
1.47339391 14.57629606 9.19745543
2.50298667 15.98068561 8.82664106
2.98108413 14.84496984 10.11102438
7.85685617 10.26752179 4.24749896
8.47438542 11.49414625 5.37715525
9.15645653 11.37074903 3.73670540
9.56263566 2.41021971 3.74043911
8.81335573 1.89299250 2.22391195
8.36781548 3.44555762 2.94781581
6.91735389 15.52694269 7.15508257
7.34428900 14.10791750 5.83064895
6.96711918 15.45734843 5.75542565
12.58602616 1.13380599 2.11184387
10.90172566 1.27675202 1.55431459
11.89893818 16.89932974 1.02923083
13.03951969 6.11015632 3.99920206
12.93929211 6.72074209 5.69114610
11.49429160 6.69335628 4.65325547
14.09602719 8.31116825 9.95156013
12.94175779 7.42695456 10.97909606
14.27891914 6.55691275 10.19335079
13.44639344 10.08310477 12.38552425
13.76967513 8.52026043 11.60278067
14.54515019 9.99601275 10.98871908
2.26155981 4.18703965 14.46734170
2.91275875 3.56814870 16.00447456
1.24763816 3.17056681 15.51914224
1.34891328 7.61547402 10.60426714
16.74381527 8.37923642 10.70500523
1.00422927 9.08884634 9.66859904
7.90034149 5.14862986 6.55426602
7.72114211 4.34610780 8.15273794
9.35255561 4.56210266 7.43557832
5.71754030 11.04263628 16.44658557
7.35930867 10.35313583 16.47949995
5.97704938 9.33758881 16.00876706
8.71582180 15.96108206 1.80384008
8.63905898 0.02598450 3.22407108
8.23658160 15.29992945 3.38575417
9.03169625 16.92950712 4.66603675
7.44048384 16.14993846 4.50332958
7.83789233 0.06010384 5.97951268
4.83105660 6.30617261 9.81353458
4.46398733 7.92456513 9.17194353
3.68826084 7.36646159 10.67367032
1.43378935 2.09499976 11.64176201
1.54879979 3.40253334 12.84317360
0.25218446 3.42467278 11.62336920
6.56235598 6.89462846 13.99989984
7.38162270 7.57936670 12.57665848
7.43844588 5.82764505 12.87710849
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44480
maximum and minimum number of plane-waves per node : 44480 44480
maximum number of plane-waves: 44480
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= 0 IYMIN= -27 IZMIN= -27
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1441219. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 243394. kBytes
fftplans : 163244. kBytes
grid : 406764. kBytes
one-center: 494. kBytes
wavefun : 597323. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1312.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 3926 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) : 0.9686790E+04 (-0.6043153E+05)
number of electron 1312.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -30958.88561711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3378.88686188
PAW double counting = 55306.61634208 -54207.59245349
entropy T*S EENTRO = 0.02643126
eigenvalues EBANDS = 613.86412809
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9686.78992936 eV
energy without entropy = 9686.76349810 energy(sigma->0) = 9686.78111894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1050500E+05 (-0.1012006E+05)
number of electron 1312.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -30958.88561711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3378.88686188
PAW double counting = 55306.61634208 -54207.59245349
entropy T*S EENTRO = -0.06860053
eigenvalues EBANDS = -9891.04504635
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -818.21427688 eV
energy without entropy = -818.14567634 energy(sigma->0) = -818.19141003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1168907E+04 (-0.1150485E+04)
number of electron 1312.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -30958.88561711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3378.88686188
PAW double counting = 55306.61634208 -54207.59245349
entropy T*S EENTRO = -0.03571036
eigenvalues EBANDS = -11059.98480450
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1987.12114485 eV
energy without entropy = -1987.08543449 energy(sigma->0) = -1987.10924140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4007716E+02 (-0.3978160E+02)
number of electron 1312.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -30958.88561711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3378.88686188
PAW double counting = 55306.61634208 -54207.59245349
entropy T*S EENTRO = -0.02654926
eigenvalues EBANDS = -11100.07112182
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.19830107 eV
energy without entropy = -2027.17175181 energy(sigma->0) = -2027.18945132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1061256E+01 (-0.1058589E+01)
number of electron 1312.0000341 magnetization
Broyden mixing:
rms(total) = 0.10597E+02 rms(broyden)= 0.10590E+02
rms(prec ) = 0.11679E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -30958.88561711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3378.88686188
PAW double counting = 55306.61634208 -54207.59245349
entropy T*S EENTRO = -0.02601405
eigenvalues EBANDS = -11101.13291261
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2028.25955665 eV
energy without entropy = -2028.23354260 energy(sigma->0) = -2028.25088530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2166368E+03 (-0.1084746E+03)
number of electron 1312.0000290 magnetization
Broyden mixing:
rms(total) = 0.62817E+01 rms(broyden)= 0.62771E+01
rms(prec ) = 0.65012E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33238.73361846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3528.14997946
PAW double counting = 75682.34690542 -74608.24506535
entropy T*S EENTRO = 0.01205313
eigenvalues EBANDS = -8729.02720933
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1811.62271849 eV
energy without entropy = -1811.63477162 energy(sigma->0) = -1811.62673620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9774410E+01 (-0.1038130E+02)
number of electron 1312.0000318 magnetization
Broyden mixing:
rms(total) = 0.37623E+01 rms(broyden)= 0.37617E+01
rms(prec ) = 0.39227E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -32989.91305000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3514.78245667
PAW double counting = 89483.41930764 -88395.79156216
entropy T*S EENTRO = 0.02431798
eigenvalues EBANDS = -8968.24401523
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1801.84830846 eV
energy without entropy = -1801.87262644 energy(sigma->0) = -1801.85641445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3320458E+00 (-0.2281495E+01)
number of electron 1312.0000311 magnetization
Broyden mixing:
rms(total) = 0.18109E+01 rms(broyden)= 0.18100E+01
rms(prec ) = 0.20867E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33103.23349168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3523.50110630
PAW double counting = 98231.26890924 -97139.84139805
entropy T*S EENTRO = -0.01307075
eigenvalues EBANDS = -8867.07255432
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1801.51626262 eV
energy without entropy = -1801.50319186 energy(sigma->0) = -1801.51190570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) : 0.2739290E+01 (-0.1496265E+01)
number of electron 1312.0000309 magnetization
Broyden mixing:
rms(total) = 0.10023E+01 rms(broyden)= 0.10020E+01
rms(prec ) = 0.10991E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33215.56487692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3532.10416782
PAW double counting = 103394.64745641 -102301.65001224
entropy T*S EENTRO = -0.06968209
eigenvalues EBANDS = -8762.11826271
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.77697308 eV
energy without entropy = -1798.70729100 energy(sigma->0) = -1798.75374572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5743489E-01 (-0.1025789E+01)
number of electron 1312.0000319 magnetization
Broyden mixing:
rms(total) = 0.91262E+00 rms(broyden)= 0.91103E+00
rms(prec ) = 0.11216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33267.97024066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3536.27197243
PAW double counting = 105694.94221880 -104600.95532319
entropy T*S EENTRO = -0.04673686
eigenvalues EBANDS = -8714.95053514
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.83440798 eV
energy without entropy = -1798.78767112 energy(sigma->0) = -1798.81882902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.5184641E+00 (-0.4699494E+00)
number of electron 1312.0000307 magnetization
Broyden mixing:
rms(total) = 0.42927E+00 rms(broyden)= 0.42691E+00
rms(prec ) = 0.50511E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33278.67052812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3536.82035683
PAW double counting = 105555.39869618 -104461.33253991
entropy T*S EENTRO = 0.02966410
eigenvalues EBANDS = -8704.43582960
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.31594386 eV
energy without entropy = -1798.34560796 energy(sigma->0) = -1798.32583189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1367627E+00 (-0.8879780E-01)
number of electron 1312.0000311 magnetization
Broyden mixing:
rms(total) = 0.28382E+00 rms(broyden)= 0.28356E+00
rms(prec ) = 0.34766E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33282.08427121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.08515623
PAW double counting = 105363.44627330 -104269.24120901
entropy T*S EENTRO = -0.07525450
eigenvalues EBANDS = -8701.18411266
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.17918120 eV
energy without entropy = -1798.10392670 energy(sigma->0) = -1798.15409637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) : 0.2667869E-01 (-0.1013507E+00)
number of electron 1312.0000307 magnetization
Broyden mixing:
rms(total) = 0.28017E+00 rms(broyden)= 0.27999E+00
rms(prec ) = 0.31787E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33288.36782795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.47028178
PAW double counting = 105194.65782227 -104100.32267001
entropy T*S EENTRO = -0.05983802
eigenvalues EBANDS = -8695.40450723
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.15250251 eV
energy without entropy = -1798.09266449 energy(sigma->0) = -1798.13255650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.9863024E-03 (-0.6190566E-01)
number of electron 1312.0000310 magnetization
Broyden mixing:
rms(total) = 0.24833E+00 rms(broyden)= 0.24813E+00
rms(prec ) = 0.28867E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33294.64726474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.80991635
PAW double counting = 104953.31587701 -103858.89381261
entropy T*S EENTRO = -0.04212362
eigenvalues EBANDS = -8689.57031785
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.15348881 eV
energy without entropy = -1798.11136520 energy(sigma->0) = -1798.13944761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1580043E-01 (-0.1196241E-01)
number of electron 1312.0000309 magnetization
Broyden mixing:
rms(total) = 0.14524E+00 rms(broyden)= 0.14509E+00
rms(prec ) = 0.17217E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33298.74839914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.07259938
PAW double counting = 104821.77630931 -103727.28635586
entropy T*S EENTRO = -0.08729785
eigenvalues EBANDS = -8685.73878087
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.13768839 eV
energy without entropy = -1798.05039054 energy(sigma->0) = -1798.10858910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8390904E-02 (-0.1710032E-01)
number of electron 1312.0000310 magnetization
Broyden mixing:
rms(total) = 0.14327E+00 rms(broyden)= 0.14311E+00
rms(prec ) = 0.18195E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33302.82577287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.32948298
PAW double counting = 104763.75045338 -103669.19590537
entropy T*S EENTRO = -0.06081072
eigenvalues EBANDS = -8682.01776333
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.14607929 eV
energy without entropy = -1798.08526858 energy(sigma->0) = -1798.12580905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1071898E-01 (-0.2925697E-02)
number of electron 1312.0000309 magnetization
Broyden mixing:
rms(total) = 0.76832E-01 rms(broyden)= 0.76731E-01
rms(prec ) = 0.87723E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33305.17581775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.46533637
PAW double counting = 104710.59289811 -103616.02824585
entropy T*S EENTRO = -0.06091731
eigenvalues EBANDS = -8679.80285053
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.13536032 eV
energy without entropy = -1798.07444300 energy(sigma->0) = -1798.11505454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.5695821E-03 (-0.1302648E-02)
number of electron 1312.0000309 magnetization
Broyden mixing:
rms(total) = 0.67787E-01 rms(broyden)= 0.67780E-01
rms(prec ) = 0.80123E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33306.38412006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.54063430
PAW double counting = 104710.56563689 -103615.97931224
entropy T*S EENTRO = -0.06713600
eigenvalues EBANDS = -8678.68473027
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.13479073 eV
energy without entropy = -1798.06765474 energy(sigma->0) = -1798.11241207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1223310E-02 (-0.3939665E-03)
number of electron 1312.0000309 magnetization
Broyden mixing:
rms(total) = 0.32580E-01 rms(broyden)= 0.32559E-01
rms(prec ) = 0.37306E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33306.51149738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.55460727
PAW double counting = 104699.35601914 -103604.76010918
entropy T*S EENTRO = -0.07176786
eigenvalues EBANDS = -8678.57505605
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.13356742 eV
energy without entropy = -1798.06179957 energy(sigma->0) = -1798.10964480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1480238E-04 (-0.2447048E-03)
number of electron 1312.0000309 magnetization
Broyden mixing:
rms(total) = 0.14977E-01 rms(broyden)= 0.14961E-01
rms(prec ) = 0.18886E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33307.04984301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.58310470
PAW double counting = 104700.47941966 -103605.87180926
entropy T*S EENTRO = -0.07096916
eigenvalues EBANDS = -8678.07772181
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.13358222 eV
energy without entropy = -1798.06261306 energy(sigma->0) = -1798.10992584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1251640E-03 (-0.1341691E-03)
number of electron 1312.0000309 magnetization
Broyden mixing:
rms(total) = 0.68084E-02 rms(broyden)= 0.67918E-02
rms(prec ) = 0.85633E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33307.51135520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.61273461
PAW double counting = 104699.02628477 -103604.41038334
entropy T*S EENTRO = -0.07255686
eigenvalues EBANDS = -8677.65241768
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.13345706 eV
energy without entropy = -1798.06090020 energy(sigma->0) = -1798.10927144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3665715E-05 (-0.3612496E-04)
number of electron 1312.0000309 magnetization
Broyden mixing:
rms(total) = 0.44419E-02 rms(broyden)= 0.44279E-02
rms(prec ) = 0.54831E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33307.79882687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.62921017
PAW double counting = 104698.91075512 -103604.29151831
entropy T*S EENTRO = -0.07232137
eigenvalues EBANDS = -8677.38498877
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.13345340 eV
energy without entropy = -1798.06113203 energy(sigma->0) = -1798.10934627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5733178E-05 (-0.9506182E-05)
number of electron 1312.0000309 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.59618982
Ewald energy TEWEN = -35390.75901547
-Hartree energ DENC = -33307.93889771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.63603502
PAW double counting = 104699.13917133 -103604.51852367
entropy T*S EENTRO = -0.07229629
eigenvalues EBANDS = -8677.25317298
atomic energy EATOM = 69718.03706229
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1798.13344766 eV
energy without entropy = -1798.06115137 energy(sigma->0) = -1798.10934890
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.9698 0.5201
(the norm of the test charge is 1.0000)
1 -90.7918 2 -90.8505 3 -90.1065 4 -90.0680 5 -90.6029
6 -90.5567 7 -89.5255 8 -90.8188 9 -89.6782 10 -89.6211
11 -89.8756 12 -90.3746 13 -88.8893 14 -90.8908 15 -88.9957
16 -90.6571 17 -90.3852 18 -90.8590 19 -90.7764 20 -90.8463
21 -90.2441 22 -89.8787 23 -90.0090 24 -90.9283 25 -90.2001
26 -90.0022 27 -90.6769 28 -90.6926 29 -90.9220 30 -90.5779
31 -90.8768 32 -90.5992 33 -90.7525 34 -90.5222 35 -89.4689
36 -90.1171 37 -90.7134 38 -89.8409 39 -90.3853 40 -90.4215
41 -89.2655 42 -90.4852 43 -89.4316 44 -88.6199 45 -90.5125
46 -90.4001 47 -90.9015 48 -90.6811 49 -89.6775 50 -90.7142
51 -90.6292 52 -90.9346 53 -90.0633 54 -90.6385 55 -90.3465
56 -90.0262 57 -90.2655 58 -89.7358 59 -90.3823 60 -90.6461
61 -88.8544 62 -90.4657 63 -89.3823 64 -90.1512 65 -90.0196
66 -90.8304 67 -89.6651 68 -90.6420 69 -90.5539 70 -90.4920
71 -90.5740 72 -90.5784 73 -74.7336 74 -74.7421 75 -74.9982
76 -74.4654 77 -74.9863 78 -75.1339 79 -74.6960 80 -74.8185
81 -74.8217 82 -74.6062 83 -75.2628 84 -75.1329 85 -74.9763
86 -74.4796 87 -74.7981 88 -74.6004 89 -75.0170 90 -74.6396
91 -74.6909 92 -74.2059 93 -74.6594 94 -75.1953 95 -74.4944
96 -75.1514 97 -75.0429 98 -75.0059 99 -74.8348 100 -75.2341
101 -74.9847 102 -75.2564 103 -75.1715 104 -74.9239 105 -74.8380
106 -75.2290 107 -74.4673 108 -75.0955 109 -75.0765 110 -74.7850
111 -74.6723 112 -74.8459 113 -74.7766 114 -75.1324 115 -74.9363
116 -75.1664 117 -74.7723 118 -73.9526 119 -75.3764 120 -76.7882
121 -75.5325 122 -74.8834 123 -75.0153 124 -74.1636 125 -74.6192
126 -75.1757 127 -74.8079 128 -74.8192 129 -74.9854 130 -74.6633
131 -74.8521 132 -74.9628 133 -77.9850 134 -74.8513 135 -75.4607
136 -74.2213 137 -74.6802 138 -74.4585 139 -74.3712 140 -74.6221
141 -74.3773 142 -75.5972 143 -75.1270 144 -74.7151 145 -74.8269
146 -74.8070 147 -74.9431 148 -74.8436 149 -74.6310 150 -74.7161
151 -74.8306 152 -74.7931 153 -75.0371 154 -74.3198 155 -74.8199
156 -74.7488 157 -75.4498 158 -74.6338 159 -74.4445 160 -74.6924
161 -74.3693 162 -74.3566 163 -74.6376 164 -74.3934 165 -74.2412
166 -75.2180 167 -74.7993 168 -74.9444 169 -75.1547 170 -74.7135
171 -75.1834 172 -74.3586 173 -73.8600 174 -74.7908 175 -73.2402
176 -74.7854 177 -74.5387 178 -74.7325 179 -74.7064 180 -74.3537
181 -74.6602 182 -74.8380 183 -74.4972 184 -74.7685 185 -74.6948
186 -74.2302 187 -74.7401 188 -74.5853 189 -74.6230 190 -74.5439
191 -74.5407 192 -74.8886 193 -74.4199 194 -53.4938 195 -53.1084
196 -53.7751 197 -53.3747 198 -52.4555 199 -52.5804 200 -54.4865
201 -52.9709 202 -52.2402 203 -53.2206 204 -52.5489 205 -55.0151
206 -52.4918 207 -53.1539 208 -52.4416 209 -52.6695 210 -55.4283
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.166 26.747 0.003 -0.001 -0.004 0.005 -0.002 -0.008
26.747 37.331 0.004 -0.002 -0.006 0.007 -0.003 -0.011
0.003 0.004 4.247 0.000 0.000 7.923 0.000 0.000
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-0.004 -0.006 0.000 0.000 4.246 0.000 0.001 7.921
0.005 0.007 7.923 0.000 0.000 14.790 0.001 0.000
-0.002 -0.003 0.000 7.920 0.001 0.001 14.784 0.001
-0.008 -0.011 0.000 0.001 7.921 0.000 0.001 14.786
total augmentation occupancy for first ion, spin component: 1
3.291 -1.251 0.231 0.218 0.215 -0.074 -0.071 -0.082
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0.231 -0.147 1.894 0.074 0.155 -0.463 -0.028 -0.057
0.218 -0.131 0.074 1.947 0.064 -0.028 -0.470 -0.022
0.215 -0.112 0.155 0.064 1.885 -0.058 -0.022 -0.462
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.7499826 -504.2753960 -538.5277947 -6.7538758 -3.7285148 42.2186849
in kB -172.7566482 -164.4491365 -175.6191785 -2.2025049 -1.2159051 13.7679259
external PRESSURE = -170.9416544 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.69 kB
total pressure = -168.25 kB
Total+kin. -169.896 -161.976 -172.888 -2.299 -1.077 13.685
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12268 1.34830 16.78314 0.231601 -0.786378 0.056183
4.14118 1.63389 6.54709 -2.401047 -1.000381 -1.521646
1.38351 3.75098 1.97380 -1.276488 -0.297605 -0.789618
4.16081 4.05695 4.14071 0.721398 0.493136 1.216222
1.77566 1.76738 8.61093 0.038964 0.982374 0.090969
4.09542 1.03258 14.66227 -1.013049 -0.750938 -1.371099
2.40336 4.13559 10.64732 0.619864 0.704151 -1.444777
4.58623 3.98246 13.03933 0.191789 -0.110573 -0.481444
1.39441 5.48145 16.38159 -1.149413 1.169077 0.870359
4.99289 5.44880 6.84834 -2.333216 1.173259 -1.026918
0.98045 10.59555 2.66154 -0.682787 -0.169515 2.082756
3.99186 10.73183 3.83705 -1.056856 1.034314 -1.729345
2.62843 6.34111 8.69240 0.740627 -2.152011 -0.150305
3.99664 6.59316 15.27589 -0.704710 0.502122 0.591006
1.40544 9.62244 12.04991 0.979907 -0.710230 1.653341
4.21171 9.19765 13.33615 -0.200758 0.295157 -0.385686
1.24609 13.26492 0.27558 -0.170824 1.136880 -0.974834
4.00498 13.26018 5.88627 -1.324344 -0.471255 -0.270657
1.53031 15.85500 2.12928 -0.372125 0.260640 -0.167595
4.11285 16.17688 4.30169 -0.410493 0.019478 -0.344323
1.48505 12.63316 7.78028 -0.661833 -0.343603 -3.424428
3.62541 12.44320 15.00081 -1.405889 -0.649918 -1.216428
1.20179 16.34183 10.87323 -2.587111 2.389535 2.592020
3.84230 15.28860 12.83057 -0.733142 -0.062381 0.291228
6.88499 1.21065 16.74535 0.737931 -0.792131 0.247743
8.16594 2.78819 6.41145 1.569539 -5.018555 -1.830365
7.01148 3.81554 2.00695 -0.920920 0.462582 -1.195152
10.06327 4.15630 4.24998 0.501680 -0.163378 -0.445877
6.65613 1.48846 8.76879 0.985215 -1.346255 1.536801
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7.19082 3.98373 11.03285 0.159498 -0.595569 0.451170
9.97320 4.17316 12.53020 0.342533 0.307305 0.162262
6.73049 6.66198 0.02228 0.713099 -0.214720 0.565164
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6.06025 9.65109 1.45232 -2.352392 -1.729899 0.460149
10.02459 9.58455 5.20122 0.881233 -0.444482 0.610515
7.09406 6.38459 8.91814 -1.916014 1.827812 1.659928
8.99591 7.03301 14.35282 1.922174 -0.037076 0.713461
6.78088 9.00898 11.19467 2.286293 0.014672 0.533966
9.73715 10.00562 12.46175 0.218344 -0.334296 -0.576803
8.04817 13.04999 15.66114 2.299880 0.800452 -0.706889
10.01669 12.21315 6.75205 0.558174 -0.216307 3.146221
6.38086 16.55823 2.34491 -1.697262 0.318123 -1.268336
7.27822 1.58304 4.11576 -2.056186 0.291386 0.105773
7.09842 13.62243 7.76423 0.355367 -1.863799 1.898278
10.46050 13.16588 13.94673 0.179841 -0.189349 0.119658
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12.48563 1.94908 16.78582 0.772215 1.037524 -1.345769
16.02035 1.44086 6.62025 0.316953 -0.050900 0.271460
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13.43595 1.47435 8.95564 1.448457 0.194246 2.360654
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15.86828 9.80890 4.92582 0.746134 -0.382863 -0.878422
12.47794 7.04955 8.60040 -4.215453 2.312622 2.299511
15.50864 6.68183 15.65706 -0.366730 -0.359992 0.120903
12.18852 9.87351 10.27150 -2.368861 0.432278 -2.905492
16.30795 9.71024 14.27438 2.256873 -1.361267 2.337096
13.00853 13.74401 15.99382 1.366050 0.140561 -1.344296
15.55846 12.87456 6.47787 0.172408 0.557971 -0.099671
14.09640 14.92692 1.84539 0.475527 0.821490 -0.661607
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12.71852 12.95683 8.66826 -0.845001 0.002249 0.431969
15.96541 12.86066 15.13425 0.137079 -0.333638 0.191470
12.74011 15.72591 10.85541 0.407143 0.511211 0.192041
15.55598 15.38809 12.81971 0.340727 -0.139116 -0.912621
0.33898 16.97256 1.01982 3.845558 0.468308 -0.108040
3.19029 2.99299 5.50653 3.834401 -1.057118 -0.583799
2.26957 2.51023 0.80488 -4.079262 -0.320831 0.855592
4.97420 5.58871 4.98450 -1.441130 -2.758778 2.093425
5.57184 2.97886 3.18941 -1.213822 7.337220 -0.532875
2.81586 0.57644 7.54568 0.172441 4.103629 0.356603
0.40257 2.60550 7.46693 0.031571 -3.928559 0.593785
0.92452 1.10490 10.22089 2.010599 -2.563836 -2.787469
3.98522 2.09431 12.97692 1.377133 1.930084 3.184461
3.04260 3.05686 9.23326 -3.846653 -0.942167 1.424168
4.06709 4.67458 14.77838 3.112848 3.347979 -3.391327
6.50060 4.10833 12.84622 -2.882091 -0.755632 -3.216547
3.81243 4.97900 11.62199 -0.779726 -3.885471 1.424487
2.18621 0.50127 15.29146 1.330712 2.528979 1.923813
16.52882 2.37330 15.99579 0.210876 -3.935961 -0.876626
0.41813 4.96673 0.90727 3.923693 -1.181450 -0.739795
4.82066 12.46442 4.29791 -3.027530 -1.159424 2.235206
4.25533 10.16581 1.98368 3.597931 0.770424 2.676362
2.09030 10.81280 4.21083 1.873369 -0.922896 -3.898658
3.25413 5.10554 7.45440 2.482901 3.302407 0.849130
1.46291 5.48417 9.85299 3.731145 -0.995407 -0.730707
3.09651 7.77652 14.06930 4.644019 -0.004678 1.121333
4.71864 10.70438 14.64862 -3.455843 -0.115687 -2.367670
5.84380 8.25542 12.70625 -3.570797 4.954878 -2.071944
3.28366 9.88642 11.90874 -1.456860 -2.072076 3.553420
2.91165 6.55847 16.80786 -0.231077 -1.754992 -3.905959
0.31034 6.41719 15.15261 -1.757981 -0.566663 4.569875
3.33357 15.04974 5.61038 3.157881 -1.128187 -2.276026
2.44450 14.66011 0.89741 -3.860366 -0.285666 1.305569
5.14439 0.52717 5.29228 -4.351223 -0.995031 1.243210
5.27680 15.27723 3.15726 -0.449156 3.870145 1.066518
2.75043 0.02226 3.16723 0.422033 -3.885284 0.241526
2.36620 12.28142 6.13056 1.938576 2.994623 2.842830
16.84387 13.65270 7.62820 1.086801 -3.338249 -1.782110
3.09786 13.44556 13.37603 2.170219 1.366608 1.678413
4.91935 16.27150 14.18213 -3.648067 1.345611 -1.801127
4.85766 14.87256 11.13381 1.010961 2.140952 1.798804
2.21617 16.42596 12.54566 1.305895 -2.330824 -2.620485
2.05403 11.95637 16.03850 2.236708 3.614530 0.374881
16.69890 14.04243 16.42579 1.653703 -3.964007 -1.199813
6.17038 16.62551 0.52808 1.204616 3.178080 1.933242
9.57075 2.59861 5.25208 -0.761418 2.948230 4.500407
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10.91132 5.49902 5.58623 -3.813400 -0.932780 0.447323
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8.43178 4.95532 3.11840 0.202347 0.204774 0.233570
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5.29296 2.55237 7.90656 -2.238661 -10.050022 3.178631
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0.63589 12.32527 1.86303 0.683436 0.656048 -0.274550
5.25359 2.12219 15.97841 0.698786 -2.269681 -0.656323
6.01684 3.93688 7.17877 -2.621880 5.589270 -0.183487
0.60127 11.30944 11.92913 2.830108 0.392248 -0.103135
4.67873 13.56105 16.07587 -0.617302 -0.540121 -0.168971
2.13787 15.33088 9.61980 -2.176890 5.085413 1.215331
8.74319 10.80711 4.57405 0.403655 -3.456071 1.991853
8.64860 2.42306 3.15573 -1.028279 -2.957439 -0.256213
7.56083 14.93735 6.50242 1.486626 -1.615965 1.588982
11.90682 0.96015 1.27624 0.188452 0.159471 -0.674740
12.57268 6.84290 4.66590 -9.274478 5.535482 -3.040542
13.56153 7.37018 10.08769 1.923496 -0.898955 -0.699736
13.63969 9.58594 11.43431 -2.555996 -0.021289 -0.478081
2.01924 3.93801 15.50324 -0.741796 0.453822 0.266779
0.81460 8.56560 10.60437 0.640056 -0.001637 1.675798
8.29549 4.36758 7.21865 2.422944 -3.941164 -1.283504
6.30468 10.14680 16.65807 -1.896111 -4.467554 -1.240980
8.18231 16.17105 2.73150 -0.189795 -1.020618 -2.901140
7.96862 0.01492 4.89756 -0.449913 1.940711 2.271780
4.05422 7.06045 9.69056 -1.303984 -0.490006 -0.105828
1.29310 3.16058 11.81013 1.874425 -0.771921 -1.352768
7.42994 6.81161 13.34581 1.960088 -0.977518 0.914636
4.85926 9.23803 5.08799 -1.022352 -0.227758 0.864842
2.02633 9.37417 1.26305 -1.642270 -1.710338 0.525838
15.51148 6.31712 7.96629 0.521521 -1.409022 0.218260
1.59233 7.89371 7.67098 -0.820782 -1.123308 -0.351023
1.02177 10.77099 8.69920 -1.172046 0.888854 -1.263565
2.83705 13.68918 9.03425 2.723420 -6.943872 -3.367426
7.43224 10.75014 2.64576 -1.488874 -1.954098 -3.089717
7.04454 11.96675 0.19348 2.744643 5.721220 2.652056
9.76660 12.84137 4.73139 4.141493 5.914662 0.575755
8.09715 15.12215 16.16746 1.350626 -0.856257 0.604809
15.14546 13.10824 2.20040 0.161651 0.238596 -0.525113
5.33622 9.81050 9.84870 -0.315870 1.067329 0.796907
7.00453 12.79411 13.81483 -0.835114 -1.698789 -0.361460
12.12205 14.72893 2.61343 -0.721634 2.031781 0.831667
11.72534 1.29786 7.69755 0.639609 0.022959 -1.139370
0.10142 4.73914 13.15478 -3.177151 1.817199 1.775500
14.17241 6.67978 4.84065 14.174493 -0.794380 1.552145
15.29343 10.50391 12.57855 0.160254 0.672386 3.960112
12.78397 8.36179 16.47221 0.209042 0.433951 -0.049004
11.61786 12.89602 0.35699 0.252403 0.233696 0.557771
3.31314 5.41418 2.14754 0.311627 0.083588 -0.428319
1.68570 12.45998 2.13056 1.328709 -0.585203 -0.316573
4.61855 2.42372 16.81094 -0.240437 -0.123872 0.353703
2.22776 5.60494 3.51137 -0.276049 0.087611 0.364037
0.19334 11.68851 1.10239 0.253308 -1.068349 -1.064708
5.58585 3.02376 15.46436 0.118338 0.135589 -0.232012
6.11261 8.98444 4.67668 0.116416 0.370895 -0.505831
2.30147 10.08651 0.16430 -0.284673 0.892505 -0.031635
15.01211 7.43619 8.50256 0.283654 0.744085 -0.626949
2.43993 8.89216 7.40157 0.789759 -0.252174 0.099450
1.98381 10.45627 9.57477 0.782758 0.943301 -0.180843
3.97263 12.99204 9.15631 1.144302 -1.636939 -0.619744
6.92878 11.96687 2.89166 -0.673928 0.157689 0.166414
7.28594 12.54176 1.37655 1.049897 2.398422 -0.033722
8.50306 13.24081 4.54113 -0.145662 -0.084924 0.337833
7.00202 15.72816 15.68690 -0.313078 -0.892784 -0.435024
14.40465 12.31371 2.98491 -0.807441 0.349826 0.179703
5.90939 10.03611 8.65971 0.926962 -0.117295 -0.070086
6.92838 13.96959 13.17267 0.288566 0.393248 0.494172
11.94299 13.48081 3.06060 0.674211 -0.281308 -0.103090
10.63948 1.07886 8.44907 0.106669 -0.056201 0.812596
0.37591 5.83565 12.43331 -0.595230 0.351645 -0.194809
13.52462 5.52177 5.09345 3.886322 -2.697961 2.020339
16.00524 10.24736 11.47355 0.318520 -0.465046 0.554535
11.46387 8.13836 16.38262 -0.400835 -0.564001 0.628130
11.70288 11.55833 0.29273 0.421980 -0.312023 -0.765031
6.98353 4.07400 6.76279 -2.267717 0.139891 -0.823761
6.09439 3.76259 8.25320 0.983238 2.378783 0.786674
5.54784 3.08289 6.68582 0.008811 1.840186 -2.973906
16.89778 11.43672 12.74927 0.855741 0.954897 -0.070739
1.37181 12.07907 11.98869 0.350331 0.376786 -0.037680
0.07595 11.39516 10.97924 0.056229 0.414393 -0.203065
5.71498 13.50502 15.74879 -0.287710 0.202691 -0.078170
4.32424 14.58652 15.99262 -0.268280 0.258465 -0.083634
4.60781 13.23447 0.11563 -0.079591 0.029775 0.150952
1.47339 14.57630 9.19746 -2.418516 1.449993 0.635823
2.50299 15.98069 8.82664 0.150597 0.502848 -0.176989
2.98108 14.84497 10.11102 0.388482 2.173640 2.492124
7.85686 10.26752 4.24750 -0.053565 -0.985315 1.530383
8.47439 11.49415 5.37716 -1.059953 -1.363777 0.131092
9.15646 11.37075 3.73671 -0.243288 -1.268915 -0.214686
9.56264 2.41022 3.74044 0.149054 -0.643439 -0.870247
8.81336 1.89299 2.22391 0.790590 -0.385798 0.318249
8.36782 3.44556 2.94782 1.192467 0.104506 0.483560
6.91735 15.52694 7.15508 -0.967357 0.182496 0.870996
7.34429 14.10792 5.83065 -0.563066 -0.965484 -0.095387
6.96712 15.45735 5.75543 -0.529001 0.649563 -0.648830
12.58603 1.13381 2.11184 0.177195 0.024050 0.134675
10.90173 1.27675 1.55431 -0.148735 0.122642 0.010051
11.89894 16.89933 1.02923 -0.051066 -0.288900 -0.186143
13.03952 6.11016 3.99920 -3.586370 -0.571039 -2.801642
12.93929 6.72074 5.69115 -3.491791 0.805847 2.199929
11.49429 6.69336 4.65326 -1.131335 -0.620730 0.309402
14.09603 8.31117 9.95156 0.268772 -0.653685 -0.552225
12.94176 7.42695 10.97910 -0.549609 -0.533661 -0.362146
14.27892 6.55691 10.19335 0.147087 -0.188205 0.312790
13.44639 10.08310 12.38552 -1.428987 -0.100906 -0.392341
13.76968 8.52026 11.60278 0.255501 0.737592 0.908802
14.54515 9.99601 10.98872 -1.210403 -0.293524 -1.467707
2.26156 4.18704 14.46734 -0.578536 -0.198041 0.274696
2.91276 3.56815 16.00447 -0.242534 0.082383 0.039453
1.24764 3.17057 15.51914 -0.521980 0.184500 -0.158504
1.34891 7.61547 10.60427 -0.180154 -0.243058 -0.033455
16.74382 8.37924 10.70501 -0.242534 -0.147904 0.018405
1.00423 9.08885 9.66860 -0.258529 -0.880108 0.292339
7.90034 5.14863 6.55427 -0.951866 -1.361065 -4.306680
7.72114 4.34611 8.15274 -0.909304 -3.424896 1.244735
9.35256 4.56210 7.43558 3.356356 -3.514675 -1.423147
5.71754 11.04264 16.44659 -1.063616 -1.493026 -0.902026
7.35931 10.35314 16.47950 0.265818 -1.709136 -0.645664
5.97705 9.33759 16.00877 -0.257912 -0.490708 -0.304206
8.71582 15.96108 1.80384 0.040718 -0.221628 -0.441278
8.63906 0.02598 3.22407 0.252389 -0.493998 -1.313564
8.23658 15.29993 3.38575 0.429164 -0.223765 -0.380862
9.03170 16.92951 4.66604 0.089928 -0.147772 0.912569
7.44048 16.14994 4.50333 -0.068963 0.459801 0.597917
7.83789 0.06010 5.97951 0.179555 0.264641 0.033170
4.83106 6.30617 9.81353 -0.348797 0.057983 0.344622
4.46399 7.92457 9.17194 -0.336397 -0.245059 -0.054562
3.68826 7.36646 10.67367 -0.056237 0.041481 0.158372
1.43379 2.09500 11.64176 0.402673 -0.026840 0.053546
1.54880 3.40253 12.84317 0.561739 -0.650910 -0.384080
0.25218 3.42467 11.62337 0.368832 -0.624469 -0.682127
6.56236 6.89463 13.99990 0.458873 -0.109604 -0.017449
7.38162 7.57937 12.57666 1.139830 -0.618950 0.260483
7.43845 5.82765 12.87711 0.167102 0.024616 0.102927
-----------------------------------------------------------------------------------
total drift: 0.033618 0.015760 -0.073694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1334476621 eV
energy without entropy= -1798.0611513721 energy(sigma->0) = -1798.10934890
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------------
Iteration 2( 1) number of electron 1312.0000308 magnetization
--------------------------------------------
Iteration 2( 2) number of electron 1312.0000308 magnetization
--------------------------------------------
Iteration 2( 3) number of electron 1312.0000308 magnetization
--------------------------------------------
Iteration 2( 4) number of electron 1312.0000308 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.7418993 -504.2691359 -538.5597366 -6.7251243 -3.7097897 42.1846532
in kB -172.7540122 -164.4470950 -175.6295951 -2.1931288 -1.2097987 13.7568278
external PRESSURE = -170.9435674 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.69 kB
total pressure = -168.26 kB
Total+kin. -169.894 -161.973 -172.899 -2.290 -1.071 13.674
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12269 1.34824 16.78316 0.230671 -0.785437 0.056043
4.14116 1.63389 6.54711 -2.400661 -1.000250 -1.521482
1.38348 3.75095 1.97380 -1.276052 -0.297269 -0.789138
4.16079 4.05696 4.14067 0.722082 0.493602 1.217158
1.77566 1.76738 8.61098 0.038435 0.982351 0.091221
4.09538 1.03258 14.66229 -1.012834 -0.751075 -1.371008
2.40336 4.13555 10.64732 0.620681 0.705940 -1.446277
4.58616 3.98247 13.03928 0.192399 -0.109872 -0.481421
1.39442 5.48144 16.38163 -1.149370 1.168497 0.869546
4.99292 5.44877 6.84831 -2.334298 1.174486 -1.027312
0.98044 10.59557 2.66153 -0.682505 -0.169251 2.083608
3.99188 10.73184 3.83707 -1.057666 1.034378 -1.730230
2.62845 6.34117 8.69240 0.741023 -2.154271 -0.150010
3.99665 6.59319 15.27588 -0.705212 0.501378 0.590690
1.40538 9.62241 12.04986 0.981381 -0.709346 1.654234
4.21172 9.19761 13.33618 -0.200581 0.295209 -0.387098
1.24606 13.26491 0.27557 -0.170706 1.137003 -0.974935
4.00502 13.26017 5.88624 -1.324807 -0.471249 -0.270008
1.53028 15.85500 2.12925 -0.371815 0.260492 -0.167272
4.11278 16.17686 4.30168 -0.410043 0.019921 -0.344392
1.48507 12.63316 7.78025 -0.660104 -0.343387 -3.423357
3.62546 12.44323 15.00081 -1.406971 -0.651377 -1.217476
1.20183 16.34182 10.87322 -2.588092 2.390385 2.590518
3.84225 15.28866 12.83059 -0.733099 -0.062892 0.290852
6.88494 1.21067 16.74537 0.738829 -0.792651 0.247128
8.16593 2.78818 6.41141 1.570381 -5.017366 -1.828528
7.01148 3.81551 2.00693 -0.918742 0.461299 -1.193948
10.06323 4.15630 4.24996 0.501814 -0.163508 -0.446287
6.65608 1.48845 8.76883 0.985127 -1.345850 1.535821
9.64707 1.55537 14.56516 0.112762 0.191739 -0.444182
7.19081 3.98374 11.03286 0.159326 -0.595013 0.451235
9.97323 4.17315 12.53019 0.342390 0.307965 0.162916
6.73049 6.66199 0.02228 0.713708 -0.214376 0.565136
9.77801 6.66971 6.79621 2.146268 3.158303 -0.345380
6.06024 9.65108 1.45235 -2.351207 -1.728981 0.459575
10.02456 9.58454 5.20127 0.881203 -0.443823 0.610738
7.09407 6.38459 8.91820 -1.916455 1.826984 1.659194
8.99586 7.03300 14.35285 1.923112 -0.037058 0.713278
6.78087 9.00897 11.19465 2.286361 0.015576 0.534566
9.73717 10.00558 12.46171 0.217841 -0.334347 -0.577289
8.04817 13.04998 15.66119 2.300415 0.802010 -0.707347
10.01668 12.21317 6.75214 0.557900 -0.216221 3.145215
6.38084 16.55822 2.34492 -1.696798 0.318609 -1.268666
7.27825 1.58306 4.11576 -2.055627 0.289579 0.105632
7.09839 13.62237 7.76423 0.355429 -1.863857 1.897827
10.46053 13.16592 13.94667 0.179280 -0.190037 0.119686
6.57391 15.68886 10.39025 0.682819 -0.857126 -0.617582
9.59732 15.92481 12.30365 0.351411 -0.368308 -0.012739
12.48563 1.94908 16.78579 0.772536 1.037401 -1.346276
16.02039 1.44084 6.62023 0.317425 -0.051027 0.271732
12.97651 4.37242 2.17488 -0.643559 -0.500650 -1.650480
15.86463 3.84038 4.27059 1.243884 -0.250215 0.264530
13.43597 1.47433 8.95559 1.448867 0.194078 2.361503
15.24572 1.38241 14.76609 -0.653964 -0.631174 0.047948
12.79741 4.41744 10.67484 -0.583332 0.499203 -0.171693
14.98776 4.46037 13.25698 -2.493532 0.691159 0.138350
13.58200 7.25843 1.11272 0.752697 -0.906958 1.185716
15.95291 6.64252 5.90373 4.273313 0.628377 0.222919
12.95451 8.57475 4.04905 0.208769 4.473286 -2.229726
15.86832 9.80885 4.92584 0.745659 -0.382370 -0.879222
12.47790 7.04958 8.60038 -4.216712 2.314187 2.302264
15.50866 6.68184 15.65703 -0.367082 -0.360655 0.121140
12.18853 9.87353 10.27150 -2.367845 0.430961 -2.904719
16.30799 9.71023 14.27435 2.255600 -1.358506 2.334301
13.00854 13.74400 15.99381 1.366135 0.141188 -1.344564
15.55846 12.87452 6.47786 0.172225 0.558240 -0.099460
14.09643 14.92691 1.84536 0.474624 0.821821 -0.661404
16.04938 15.64219 4.31003 0.080148 -0.234433 -1.017042
12.71848 12.95684 8.66830 -0.844899 0.002048 0.432063
15.96537 12.86064 15.13424 0.138400 -0.333939 0.191756
12.74013 15.72590 10.85540 0.406956 0.510878 0.192431
15.55598 15.38810 12.81972 0.340707 -0.138363 -0.913278
0.33895 16.97256 1.01986 3.846203 0.468005 -0.108233
3.19031 2.99305 5.50657 3.834656 -1.057629 -0.584125
2.26954 2.51022 0.80482 -4.079003 -0.321477 0.855515
4.97420 5.58864 4.98450 -1.441332 -2.758600 2.092857
5.57178 2.97886 3.18946 -1.212220 7.335256 -0.534224
2.81587 0.57643 7.54567 0.172841 4.103661 0.356558
0.40258 2.60546 7.46699 0.031507 -3.928503 0.593471
0.92446 1.10489 10.22091 2.010902 -2.562983 -2.787455
3.98522 2.09429 12.97692 1.377206 1.929971 3.184642
3.04262 3.05685 9.23327 -3.846192 -0.942342 1.424055
4.06706 4.67467 14.77840 3.113110 3.347995 -3.391049
6.50057 4.10833 12.84622 -2.882230 -0.755808 -3.216487
3.81239 4.97904 11.62202 -0.779094 -3.885747 1.424692
2.18623 0.50123 15.29141 1.331401 2.529147 1.923893
16.52890 2.37332 15.99576 0.211161 -3.936422 -0.876155
0.41814 4.96674 0.90729 3.923642 -1.181727 -0.739623
4.82066 12.46448 4.29794 -3.027306 -1.159359 2.235475
4.25526 10.16586 1.98371 3.598707 0.770613 2.676727
2.09030 10.81282 4.21082 1.873759 -0.922945 -3.898299
3.25410 5.10555 7.45438 2.483501 3.302502 0.849138
1.46290 5.48419 9.85302 3.730772 -0.995337 -0.730684
3.09652 7.77654 14.06927 4.644281 -0.004632 1.121511
4.71868 10.70443 14.64868 -3.456057 -0.115051 -2.367340
5.84378 8.25547 12.70619 -3.569507 4.953257 -2.070762
3.28367 9.88645 11.90871 -1.457390 -2.072143 3.553140
2.91164 6.55843 16.80782 -0.230696 -1.754565 -3.905333
0.31037 6.41719 15.15266 -1.758073 -0.566876 4.569135
3.33359 15.04981 5.61038 3.157793 -1.128177 -2.276558
2.44456 14.66003 0.89741 -3.860859 -0.285133 1.305502
5.14438 0.52726 5.29227 -4.351208 -0.995180 1.243633
5.27683 15.27724 3.15721 -0.448970 3.870096 1.066465
2.75046 0.02222 3.16714 0.421753 -3.885313 0.241724
2.36616 12.28141 6.13057 1.938935 2.994523 2.842031
16.84384 13.65268 7.62822 1.086552 -3.337944 -1.782302
3.09784 13.44559 13.37602 2.170278 1.366701 1.678415
4.91939 16.27156 14.18209 -3.648466 1.345655 -1.800835
4.85768 14.87255 11.13386 1.010756 2.141389 1.798667
2.21615 16.42595 12.54562 1.306468 -2.330761 -2.619965
2.05404 11.95634 16.03852 2.236796 3.614730 0.374967
16.69893 14.04242 16.42579 1.653233 -3.963677 -1.199803
6.17039 16.62554 0.52802 1.204535 3.178473 1.933989
9.57071 2.59859 5.25213 -0.760624 2.949406 4.499084
7.90401 2.31006 1.10292 -5.088896 0.353795 -4.357523
10.91133 5.49903 5.58617 -3.814656 -0.935457 0.443731
11.54560 3.33385 3.09827 0.826497 3.613130 0.261736
8.43179 4.95531 3.11843 0.203402 0.207497 0.234745
8.18100 1.42901 7.68312 -3.117204 2.428104 0.150813
5.29299 2.55236 7.90656 -2.239552 -10.052860 3.178911
5.97961 16.74877 8.91475 2.417787 1.458172 2.421443
8.83470 2.86609 13.42225 4.008346 -0.011884 0.479186
7.18241 2.09263 10.55798 -1.116829 2.866555 -2.572212
10.41155 5.74748 13.71930 -2.991925 -0.707325 -1.056679
11.66748 3.31694 11.87484 -1.197821 3.748091 -0.905080
8.97426 4.71147 11.02244 -2.114091 -2.628764 2.849155
8.15112 0.51722 15.38335 0.552831 3.940638 0.914086
6.13554 4.84384 0.50360 2.490522 2.196069 1.336846
8.96543 7.97037 5.66760 3.716865 0.326193 1.320144
6.46029 7.75403 1.65046 -0.190904 1.254401 -3.402302
10.80286 10.47057 6.67907 -2.702773 1.719946 -2.283867
11.26840 9.37683 3.69866 1.115358 -1.145720 3.722382
8.49109 5.58531 7.81357 2.048874 15.975126 7.827578
5.79445 7.01295 7.71826 1.565937 -3.678499 0.016820
6.15105 4.99670 9.86520 4.138871 -0.079520 1.224473
9.69516 8.95423 14.20347 -0.908122 -1.358606 -2.541705
7.89328 7.69675 10.21097 -3.554475 -0.127630 -0.641096
10.88398 11.70022 12.64602 -2.839781 -0.344772 2.380737
10.60172 9.00661 11.05694 0.988989 3.914005 1.700175
7.92088 10.46677 11.86941 1.456669 -3.936033 -0.084786
8.62288 6.65973 16.34419 -2.917977 0.802771 -1.819852
5.69539 7.36242 15.61268 -2.088419 -3.113234 2.194928
6.70600 2.66507 5.42492 4.327116 -2.555911 -1.624994
5.94975 1.16357 3.01692 3.093305 -6.611336 -0.819201
8.21152 12.03356 7.52592 1.075324 3.251078 -0.867308
5.12783 13.11476 7.61418 1.505053 0.627313 -2.592097
9.08553 14.31936 13.26478 4.360178 1.407990 -1.112332
7.57066 14.23824 9.59952 -3.128878 1.617648 -1.682582
10.64537 0.23691 13.46535 -4.010146 0.195984 0.018837
10.75469 15.38080 10.78475 1.604816 1.718282 3.143896
7.80312 16.73599 11.66724 0.821038 -3.553099 -1.208378
9.77753 12.42685 15.47499 -2.119771 2.144629 -3.047983
14.90745 2.59756 5.49026 3.815179 0.306164 -0.277199
13.57863 3.44517 0.50139 -3.145396 -0.855753 1.847247
16.95280 5.11376 5.28180 -3.611547 -0.036382 -0.941838
0.09689 2.80181 3.13134 -0.176620 3.883075 0.059309
14.55327 4.96984 3.28116 -0.706656 -4.050550 -1.107347
14.97032 0.54887 8.07342 -0.826157 3.702321 -1.431002
13.04444 0.66520 10.66679 0.491453 -2.347183 -2.959835
14.61951 2.52097 13.25566 2.077615 1.751395 3.004881
13.78406 3.38427 9.24454 -2.244283 -1.812043 2.361977
14.32183 5.37237 14.80188 3.311931 0.838280 -1.120642
14.16819 5.34818 11.70811 -1.122107 -4.185766 1.312116
13.60735 0.73071 15.68674 1.386321 3.981691 0.067657
10.82376 2.62821 15.85490 0.693652 -3.258242 -1.167896
12.24545 6.00054 1.65917 4.117466 -0.815111 0.537232
16.88709 8.34897 5.73922 -4.072530 0.306484 -1.718430
14.02892 8.50986 2.47833 -3.333147 -2.490123 0.639138
16.59100 11.56470 5.45298 -3.742310 -0.935949 1.422617
16.26179 9.74038 3.08642 2.521285 1.911689 3.222106
13.95538 9.61347 5.33123 1.532830 -1.454544 -3.275019
10.73753 7.61812 8.16197 -0.458523 -3.572815 -3.674338
11.62378 5.78074 9.82069 3.126621 -2.709723 -0.038925
15.01803 8.53851 15.24250 4.064969 -1.101818 -1.481952
12.60478 9.01777 8.59235 -0.846987 0.943024 3.120421
16.92914 11.19708 15.33789 -3.846045 0.298076 -2.389513
0.84178 8.80402 13.65752 -2.169649 3.264491 -1.355830
15.21593 6.41561 0.52455 -2.787330 2.506280 -2.340298
14.83903 14.34460 5.32073 3.509368 -0.618620 0.624108
13.96777 15.20482 16.90831 -1.586779 -2.806365 1.350900
16.95637 0.05406 5.49103 -3.515769 0.037776 0.072214
0.48694 14.73377 3.40125 -0.429571 4.140215 -0.507347
14.99658 16.36641 2.84355 0.301254 -3.505614 0.996005
14.05221 11.92885 7.52105 0.585258 3.720445 0.079749
11.17353 13.55121 7.62384 0.780037 -3.921835 0.177921
11.94342 11.85141 10.14502 2.191227 -1.204317 -3.065277
16.20141 13.57431 13.32478 -1.748700 2.201559 2.863222
13.64028 14.61822 9.42646 -3.522867 -1.045014 1.162026
16.27719 16.78302 14.09365 -3.400577 0.464767 -1.037967
16.35228 15.63957 11.05880 1.870656 0.738817 3.518716
13.54106 15.31407 12.64611 2.487840 0.992356 -3.234008
14.17345 12.38957 15.47930 1.821864 3.632247 0.025838
12.03420 14.28421 14.40074 -1.348189 -3.114128 2.068330
2.77271 4.86994 2.91910 -0.014275 -2.314414 0.404411
0.63600 12.32529 1.86303 0.682536 0.657734 -0.272568
5.25361 2.12216 15.97842 0.695783 -2.270658 -0.653007
6.01689 3.93700 7.17872 -2.621023 5.588773 -0.187875
0.60132 11.30946 11.92913 2.839597 0.392930 -0.104592
4.67869 13.56104 16.07579 -0.611551 -0.537301 -0.167515
2.13787 15.33091 9.61981 -2.175548 5.092973 1.219264
8.74323 10.80706 4.57408 0.406481 -3.457294 1.983611
8.64865 2.42301 3.15566 -1.024552 -2.960052 -0.255687
7.56083 14.93732 6.50239 1.490810 -1.621712 1.583182
11.90686 0.96016 1.27623 0.197846 0.158498 -0.673931
12.57262 6.84279 4.66587 -9.272768 5.535842 -3.042150
13.56153 7.37017 10.08775 1.916739 -0.899625 -0.697756
13.63970 9.58591 11.43428 -2.568774 -0.011673 -0.471618
2.01924 3.93798 15.50316 -0.740870 0.458929 0.265765
0.81455 8.56561 10.60439 0.642899 -0.001751 1.670679
8.29552 4.36760 7.21867 2.427633 -3.940640 -1.285747
6.30472 10.14676 16.65807 -1.903222 -4.457141 -1.240985
8.18231 16.17112 2.73152 -0.189312 -1.020529 -2.903213
7.96862 0.01479 4.89762 -0.456329 1.941603 2.268394
4.05427 7.06041 9.69061 -1.307515 -0.487430 -0.107470
1.29317 3.16064 11.81008 1.876534 -0.772084 -1.346808
7.42987 6.81155 13.34582 1.957790 -0.967365 0.917427
4.85933 9.23804 5.08793 -1.026061 -0.227027 0.866706
2.02638 9.37414 1.26313 -1.642716 -1.710485 0.526536
15.51145 6.31709 7.96630 0.518616 -1.403689 0.220621
1.59233 7.89372 7.67097 -0.821946 -1.124266 -0.350722
1.02174 10.77097 8.69918 -1.168106 0.888319 -1.259737
2.83711 13.68918 9.03423 2.728755 -6.950101 -3.367876
7.43225 10.75017 2.64577 -1.490953 -1.949873 -3.088562
7.04453 11.96676 0.19345 2.742935 5.717004 2.645985
9.76660 12.84135 4.73142 4.143522 5.915920 0.576395
8.09713 15.12220 16.16746 1.351185 -0.856865 0.604985
15.14544 13.10824 2.20032 0.165808 0.242160 -0.529486
5.33617 9.81048 9.84872 -0.315960 1.067145 0.796426
7.00458 12.79410 13.81487 -0.834981 -1.702593 -0.360161
12.12203 14.72894 2.61339 -0.721134 2.033309 0.830916
11.72534 1.29791 7.69755 0.640676 0.024066 -1.141017
0.10142 4.73919 13.15480 -3.173758 1.814170 1.775926
14.17242 6.67976 4.84067 14.175017 -0.791871 1.551132
15.29348 10.50391 12.57856 0.161196 0.671747 3.972505
12.78399 8.36175 16.47222 0.213460 0.435946 -0.048484
11.61790 12.89604 0.35697 0.251464 0.233664 0.558187
3.31282 5.41433 2.14760 0.314819 0.085041 -0.431474
1.68571 12.46000 2.13046 1.332339 -0.585219 -0.315511
4.61857 2.42362 16.81111 -0.238835 -0.124303 0.351115
2.22774 5.60482 3.51124 -0.278041 0.089925 0.366887
0.19383 11.68837 1.10251 0.251439 -1.071206 -1.068721
5.58574 3.02369 15.46435 0.119135 0.137741 -0.232752
6.11247 8.98441 4.67660 0.120526 0.370171 -0.507278
2.30129 10.08656 0.16443 -0.284210 0.892818 -0.032830
15.01213 7.43640 8.50275 0.286077 0.738868 -0.629269
2.43988 8.89212 7.40161 0.791030 -0.250595 0.099027
1.98408 10.45631 9.57479 0.778504 0.944193 -0.184432
3.97265 12.99198 9.15620 1.142542 -1.638976 -0.621255
6.92880 11.96714 2.89154 -0.671912 0.153736 0.165484
7.28580 12.54160 1.37631 1.051258 2.401295 -0.028079
8.50314 13.24077 4.54106 -0.147202 -0.084558 0.337596
7.00193 15.72799 15.68692 -0.313505 -0.892110 -0.435124
14.40496 12.31370 2.98467 -0.811736 0.345936 0.184066
5.90922 10.03616 8.65968 0.927082 -0.117329 -0.070079
6.92799 13.96929 13.17252 0.288776 0.396946 0.492861
11.94297 13.48089 3.06053 0.674004 -0.283133 -0.102274
10.63954 1.07855 8.44888 0.104861 -0.056687 0.814073
0.37566 5.83568 12.43331 -0.594435 0.353019 -0.196094
13.52445 5.52197 5.09349 3.886904 -2.702201 2.022235
16.00521 10.24750 11.47376 0.320945 -0.465964 0.550646
11.46415 8.13816 16.38242 -0.406428 -0.565025 0.627972
11.70308 11.55840 0.29267 0.421693 -0.313193 -0.764835
6.98358 4.07390 6.76260 -2.269336 0.141041 -0.822301
6.09396 3.76263 8.25308 0.984646 2.379930 0.788808
5.54786 3.08293 6.68583 0.008984 1.841400 -2.972396
16.89831 11.43682 12.74916 0.850117 0.955581 -0.064819
1.37191 12.07900 11.98858 0.350963 0.375850 -0.038562
0.07594 11.39532 10.97951 0.053800 0.414696 -0.207696
5.71518 13.50507 15.74879 -0.294072 0.203460 -0.076969
4.32409 14.58662 15.99289 -0.267005 0.255553 -0.084099
4.60784 13.23431 0.11555 -0.079685 0.029868 0.150206
1.47363 14.57631 9.19738 -2.420170 1.450733 0.635853
2.50308 15.98087 8.82672 0.149351 0.500458 -0.174872
2.98108 14.84516 10.11115 0.384997 2.174612 2.489352
7.85686 10.26769 4.24759 -0.054570 -0.986721 1.529758
8.47450 11.49405 5.37687 -1.061389 -1.359078 0.137750
9.15655 11.37100 3.73681 -0.244805 -1.272695 -0.212920
9.56266 2.41015 3.74060 0.146805 -0.645247 -0.872195
8.81332 1.89273 2.22380 0.790471 -0.382667 0.321656
8.36811 3.44566 2.94812 1.189456 0.103996 0.480418
6.91754 15.52677 7.15486 -0.972243 0.187628 0.876982
7.34437 14.10775 5.83074 -0.562291 -0.964263 -0.095036
6.96710 15.45729 5.75539 -0.528964 0.648628 -0.649031
12.58624 1.13379 2.11188 0.173877 0.023398 0.131363
10.90199 1.27690 1.55407 -0.155668 0.124251 0.013031
11.89895 16.89934 1.02920 -0.051419 -0.288869 -0.186049
13.03976 6.10998 3.99926 -3.589087 -0.570022 -2.801846
12.93932 6.72092 5.69113 -3.492120 0.805729 2.200275
11.49418 6.69339 4.65338 -1.131052 -0.621092 0.308694
14.09589 8.31099 9.95168 0.272525 -0.647610 -0.553085
12.94166 7.42701 10.97910 -0.549460 -0.533556 -0.362202
14.27867 6.55694 10.19344 0.151217 -0.192454 0.312930
13.44627 10.08321 12.38574 -1.426570 -0.106906 -0.403743
13.76990 8.52049 11.60285 0.255456 0.730584 0.909742
14.54502 9.99602 10.98889 -1.206836 -0.291043 -1.469508
2.26152 4.18723 14.46726 -0.578505 -0.199066 0.276425
2.91264 3.56826 16.00455 -0.240014 0.081346 0.039563
1.24778 3.17061 15.51910 -0.525160 0.181477 -0.158789
1.34903 7.61555 10.60388 -0.181104 -0.242645 -0.031597
16.74381 8.37912 10.70490 -0.243667 -0.148192 0.018362
1.00433 9.08882 9.66851 -0.259987 -0.880469 0.295252
7.90018 5.14866 6.55426 -0.951186 -1.362372 -4.305253
7.72107 4.34584 8.15263 -0.908708 -3.423685 1.245789
9.35285 4.56229 7.43546 3.350662 -3.514673 -1.423992
5.71720 11.04277 16.44640 -1.055729 -1.502023 -0.898876
7.35927 10.35322 16.47934 0.266228 -1.709573 -0.645960
5.97694 9.33745 16.00908 -0.258069 -0.492083 -0.305993
8.71589 15.96117 1.80390 0.040423 -0.221900 -0.441501
8.63924 0.02592 3.22406 0.252032 -0.492564 -1.312269
8.23650 15.30003 3.38569 0.429569 -0.225767 -0.379703
9.03158 16.92946 4.66620 0.094046 -0.148771 0.911255
7.44031 16.14987 4.50324 -0.067350 0.461779 0.599356
7.83775 0.06006 5.97946 0.179350 0.264347 0.035918
4.83105 6.30627 9.81353 -0.346063 0.054650 0.345232
4.46399 7.92438 9.17170 -0.336495 -0.244303 -0.052943
3.68817 7.36634 10.67372 -0.055267 0.042349 0.157753
1.43371 2.09497 11.64193 0.401738 -0.026417 0.052433
1.54915 3.40234 12.84324 0.560020 -0.649674 -0.386405
0.25232 3.42486 11.62340 0.365991 -0.624045 -0.682361
6.56232 6.89467 14.00017 0.461272 -0.109103 -0.021372
7.38191 7.57913 12.57630 1.138143 -0.620302 0.263731
7.43835 5.82785 12.87723 0.167020 0.015589 0.099800
-----------------------------------------------------------------------------------
total drift: 0.035258 0.017678 -0.069610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1339774097 eV
energy without entropy= -1798.0620984139 energy(sigma->0) = -1798.11001774
d Force = 0.5336754E-03[ 0.497E-03, 0.570E-03] d Energy = 0.5297476E-03 0.393E-05
d Force =-0.1201941E+00[-0.120E+00,-0.120E+00] d Ewald =-0.1201936E+00-0.564E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 1.000 BETA= 0.000
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------------
Iteration 3( 1) number of electron 1312.0000307 magnetization
--------------------------------------------
Iteration 3( 2) number of electron 1312.0000307 magnetization
--------------------------------------------
Iteration 3( 3) number of electron 1312.0000307 magnetization
--------------------------------------------
Iteration 3( 4) number of electron 1312.0000307 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.7176356 -504.2643488 -538.5338376 -6.7082184 -3.7007042 42.1737599
in kB -172.7460995 -164.4455339 -175.6211492 -2.1876156 -1.2068358 13.7532754
external PRESSURE = -170.9375942 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.69 kB
total pressure = -168.25 kB
Total+kin. -169.887 -161.970 -172.891 -2.286 -1.067 13.670
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12271 1.34818 16.78318 0.229974 -0.784446 0.055793
4.14113 1.63388 6.54713 -2.400189 -1.000114 -1.521331
1.38344 3.75092 1.97380 -1.275569 -0.297166 -0.788521
4.16076 4.05696 4.14063 0.723616 0.492985 1.217674
1.77566 1.76738 8.61103 0.038346 0.982275 0.090535
4.09534 1.03257 14.66230 -1.012480 -0.751321 -1.370931
2.40336 4.13550 10.64732 0.621567 0.707646 -1.447663
4.58610 3.98249 13.03923 0.193039 -0.109355 -0.481203
1.39444 5.48142 16.38167 -1.149642 1.168161 0.868526
4.99296 5.44873 6.84827 -2.335385 1.175764 -1.027705
0.98043 10.59559 2.66152 -0.682241 -0.168893 2.084597
3.99191 10.73185 3.83708 -1.058554 1.034442 -1.730866
2.62848 6.34122 8.69241 0.741258 -2.156218 -0.149817
3.99667 6.59321 15.27587 -0.705693 0.500372 0.590217
1.40533 9.62239 12.04982 0.983110 -0.709582 1.654925
4.21173 9.19758 13.33621 -0.200654 0.295539 -0.388822
1.24604 13.26489 0.27555 -0.170516 1.137278 -0.975195
4.00506 13.26016 5.88622 -1.325028 -0.471008 -0.269861
1.53025 15.85499 2.12922 -0.371392 0.260189 -0.166929
4.11270 16.17683 4.30168 -0.409486 0.020296 -0.344554
1.48510 12.63316 7.78022 -0.662971 -0.342913 -3.423739
3.62552 12.44326 15.00082 -1.407990 -0.652653 -1.218639
1.20186 16.34180 10.87320 -2.590276 2.390597 2.592966
3.84219 15.28871 12.83062 -0.732619 -0.063496 0.290516
6.88488 1.21068 16.74538 0.740049 -0.793279 0.246748
8.16592 2.78818 6.41138 1.571951 -5.016632 -1.826607
7.01149 3.81548 2.00691 -0.917416 0.461349 -1.192931
10.06318 4.15630 4.24994 0.502696 -0.161934 -0.446487
6.65602 1.48844 8.76886 0.985341 -1.345574 1.534978
9.64704 1.55541 14.56516 0.112821 0.191324 -0.443639
7.19080 3.98375 11.03287 0.158968 -0.594901 0.451327
9.97327 4.17315 12.53018 0.342138 0.308423 0.163403
6.73048 6.66199 0.02228 0.713568 -0.215362 0.565127
9.77799 6.66973 6.79620 2.146403 3.157075 -0.345202
6.06023 9.65108 1.45238 -2.349818 -1.727606 0.458895
10.02454 9.58454 5.20132 0.881453 -0.443270 0.610419
7.09408 6.38460 8.91826 -1.917084 1.826040 1.658412
8.99580 7.03298 14.35288 1.923959 -0.037015 0.713094
6.78087 9.00896 11.19464 2.285991 0.016543 0.535000
9.73720 10.00554 12.46166 0.217166 -0.334075 -0.577375
8.04816 13.04997 15.66124 2.300583 0.803808 -0.707673
10.01668 12.21319 6.75222 0.557448 -0.216023 3.143773
6.38083 16.55822 2.34492 -1.696283 0.319304 -1.268935
7.27827 1.58308 4.11577 -2.055611 0.287746 0.105316
7.09837 13.62231 7.76423 0.355668 -1.864084 1.898090
10.46056 13.16596 13.94662 0.178689 -0.190505 0.119920
6.57394 15.68891 10.39025 0.683071 -0.857565 -0.616756
9.59729 15.92478 12.30367 0.352021 -0.368242 -0.012520
12.48562 1.94908 16.78577 0.773042 1.037297 -1.346643
16.02042 1.44082 6.62020 0.317680 -0.051267 0.271975
12.97648 4.37240 2.17486 -0.644136 -0.501375 -1.650465
15.86462 3.84037 4.27061 1.244165 -0.250056 0.264789
13.43598 1.47431 8.95555 1.448903 0.193829 2.362068
15.24572 1.38241 14.76605 -0.654470 -0.630643 0.047969
12.79741 4.41749 10.67483 -0.583965 0.499228 -0.172049
14.98776 4.46035 13.25698 -2.492959 0.691043 0.139057
13.58205 7.25846 1.11274 0.752193 -0.907415 1.186008
15.95292 6.64257 5.90376 4.273157 0.628026 0.223373
12.95452 8.57477 4.04912 0.208324 4.471584 -2.230723
15.86837 9.80881 4.92586 0.744992 -0.381966 -0.879920
12.47785 7.04961 8.60035 -4.215240 2.313868 2.301552
15.50868 6.68185 15.65699 -0.367189 -0.360924 0.121504
12.18853 9.87354 10.27149 -2.368899 0.431735 -2.904403
16.30802 9.71023 14.27431 2.255852 -1.359271 2.335463
13.00854 13.74399 15.99379 1.366268 0.141605 -1.344522
15.55847 12.87449 6.47785 0.172247 0.558718 -0.099075
14.09646 14.92689 1.84533 0.473627 0.822044 -0.661073
16.04940 15.64217 4.31008 0.080042 -0.234763 -1.017471
12.71845 12.95685 8.66833 -0.844241 0.002047 0.431992
15.96534 12.86063 15.13422 0.139505 -0.333992 0.192086
12.74015 15.72588 10.85539 0.406740 0.510673 0.192835
15.55598 15.38810 12.81974 0.340753 -0.137710 -0.913852
0.33893 16.97256 1.01990 3.846383 0.467804 -0.108455
3.19032 2.99311 5.50661 3.834145 -1.057848 -0.584119
2.26950 2.51021 0.80476 -4.078682 -0.321883 0.855469
4.97421 5.58858 4.98450 -1.441488 -2.757849 2.091989
5.57172 2.97887 3.18950 -1.214419 7.335718 -0.532404
2.81588 0.57641 7.54565 0.172987 4.103880 0.356632
0.40259 2.60542 7.46705 0.031317 -3.928281 0.593120
0.92441 1.10488 10.22092 2.011677 -2.564370 -2.787008
3.98521 2.09427 12.97692 1.376988 1.930093 3.184523
3.04263 3.05684 9.23329 -3.846371 -0.942431 1.424123
4.06704 4.67475 14.77842 3.113130 3.347908 -3.391007
6.50054 4.10834 12.84623 -2.882297 -0.755793 -3.216641
3.81234 4.97907 11.62205 -0.778926 -3.886204 1.424748
2.18624 0.50119 15.29137 1.331697 2.529081 1.923940
16.52898 2.37333 15.99573 0.211266 -3.936760 -0.875914
0.41816 4.96675 0.90730 3.923499 -1.181865 -0.739276
4.82066 12.46453 4.29797 -3.027280 -1.159344 2.235770
4.25519 10.16591 1.98374 3.599082 0.770461 2.676816
2.09030 10.81283 4.21082 1.873952 -0.923018 -3.897715
3.25406 5.10556 7.45437 2.483772 3.302608 0.849177
1.46289 5.48421 9.85305 3.731053 -0.995560 -0.730728
3.09653 7.77657 14.06924 4.644498 -0.004631 1.121765
4.71872 10.70449 14.64874 -3.456400 -0.114626 -2.367245
5.84375 8.25553 12.70613 -3.568300 4.951893 -2.069860
3.28368 9.88648 11.90869 -1.458255 -2.072739 3.553541
2.91162 6.55839 16.80778 -0.230508 -1.754197 -3.904907
0.31039 6.41719 15.15272 -1.758304 -0.566551 4.568645
3.33362 15.04987 5.61038 3.157642 -1.128286 -2.276916
2.44461 14.65996 0.89741 -3.861355 -0.284496 1.305501
5.14436 0.52735 5.29226 -4.351244 -0.995238 1.243805
5.27685 15.27725 3.15717 -0.449159 3.869805 1.066602
2.75048 0.02218 3.16706 0.421428 -3.885148 0.242058
2.36611 12.28141 6.13057 1.939365 2.994418 2.842571
16.84381 13.65266 7.62823 1.086480 -3.338166 -1.782576
3.09782 13.44562 13.37601 2.170312 1.367102 1.678319
4.91943 16.27163 14.18206 -3.649143 1.345579 -1.800793
4.85770 14.87254 11.13391 1.010418 2.141743 1.798389
2.21613 16.42594 12.54559 1.306702 -2.330741 -2.620132
2.05404 11.95631 16.03854 2.236684 3.614990 0.375152
16.69897 14.04241 16.42580 1.652769 -3.963824 -1.200121
6.17039 16.62557 0.52796 1.204090 3.178407 1.934314
9.57066 2.59857 5.25219 -0.760736 2.947751 4.499337
7.90403 2.31008 1.10288 -5.088811 0.353116 -4.357563
10.91133 5.49903 5.58612 -3.812775 -0.933513 0.446764
11.54559 3.33384 3.09825 0.828981 3.612806 0.260481
8.43181 4.95531 3.11846 0.203087 0.204232 0.234366
8.18104 1.42904 7.68320 -3.117479 2.428037 0.150621
5.29301 2.55235 7.90656 -2.240151 -10.055989 3.179400
5.97963 16.74889 8.91470 2.417413 1.457500 2.422176
8.83466 2.86611 13.42229 4.008452 -0.011976 0.478821
7.18240 2.09262 10.55800 -1.117066 2.866493 -2.572415
10.41158 5.74750 13.71930 -2.991899 -0.707702 -1.057009
11.66752 3.31694 11.87484 -1.197875 3.748188 -0.905388
8.97426 4.71145 11.02240 -2.114098 -2.628749 2.849119
8.15116 0.51724 15.38334 0.552681 3.940810 0.913734
6.13554 4.84381 0.50360 2.489775 2.197457 1.335243
8.96535 7.97032 5.66760 3.717110 0.326312 1.320422
6.46031 7.75405 1.65048 -0.191095 1.254121 -3.402038
10.80287 10.47057 6.67903 -2.702431 1.719340 -2.283707
11.26838 9.37684 3.69857 1.115691 -1.145778 3.722787
8.49100 5.58525 7.81357 2.047742 15.974771 7.830242
5.79442 7.01292 7.71828 1.566207 -3.677909 0.016851
6.15097 4.99672 9.86523 4.139638 -0.079766 1.224401
9.69516 8.95420 14.20353 -0.908199 -1.358902 -2.541579
7.89330 7.69677 10.21100 -3.554375 -0.128289 -0.641539
10.88404 11.70022 12.64602 -2.839521 -0.344437 2.380897
10.60169 9.00661 11.05690 0.989575 3.914006 1.700331
7.92086 10.46676 11.86935 1.456898 -3.936453 -0.084621
8.62294 6.65970 16.34416 -2.918238 0.803035 -1.819824
5.69540 7.36241 15.61263 -2.088649 -3.112789 2.195223
6.70604 2.66510 5.42496 4.326359 -2.556679 -1.626192
5.94979 1.16351 3.01687 3.093480 -6.610513 -0.818970
8.21157 12.03346 7.52588 1.075182 3.251546 -0.867045
5.12780 13.11476 7.61418 1.504334 0.626928 -2.591410
9.08551 14.31944 13.26479 4.360071 1.407695 -1.112426
7.57068 14.23820 9.59963 -3.129168 1.618242 -1.683107
10.64539 0.23693 13.46532 -4.010358 0.195865 0.018632
10.75469 15.38073 10.78482 1.604797 1.718663 3.143480
7.80309 16.73597 11.66724 0.820735 -3.552864 -1.208796
9.77748 12.42689 15.47495 -2.119106 2.144514 -3.047770
14.90750 2.59753 5.49025 3.814713 0.306359 -0.276961
13.57862 3.44512 0.50134 -3.145075 -0.855258 1.847346
16.95282 5.11372 5.28184 -3.611838 -0.035591 -0.941793
0.09698 2.80174 3.13141 -0.176897 3.883243 0.058818
14.55327 4.96977 3.28114 -0.706409 -4.049491 -1.106270
14.97032 0.54880 8.07338 -0.826411 3.702614 -1.430940
13.04443 0.66519 10.66677 0.491554 -2.347027 -2.960441
14.61952 2.52098 13.25575 2.077698 1.751399 3.004385
13.78400 3.38431 9.24445 -2.243937 -1.812121 2.361703
14.32187 5.37235 14.80192 3.312097 0.838550 -1.121138
14.16822 5.34823 11.70809 -1.122196 -4.186167 1.312163
13.60726 0.73078 15.68673 1.386991 3.981219 0.067402
10.82378 2.62821 15.85496 0.693541 -3.258169 -1.168025
12.24541 6.00057 1.65921 4.117646 -0.814973 0.537218
16.88709 8.34891 5.73924 -4.072363 0.306520 -1.718314
14.02889 8.50997 2.47836 -3.332244 -2.490315 0.639019
16.59097 11.56477 5.45297 -3.742266 -0.936548 1.422966
16.26174 9.74038 3.08645 2.521267 1.911370 3.222494
13.95540 9.61342 5.33126 1.532501 -1.455061 -3.274321
10.73750 7.61812 8.16200 -0.459106 -3.572743 -3.674048
11.62377 5.78070 9.82069 3.126754 -2.709878 -0.038634
15.01806 8.53853 15.24252 4.065146 -1.101963 -1.482343
12.60478 9.01777 8.59232 -0.846304 0.941607 3.120776
16.92913 11.19710 15.33791 -3.846474 0.297969 -2.390312
0.84181 8.80400 13.65750 -2.170254 3.264912 -1.356154
15.21589 6.41561 0.52451 -2.787158 2.506598 -2.339681
14.83902 14.34457 5.32072 3.509589 -0.618370 0.623922
13.96777 15.20481 16.90841 -1.586467 -2.806323 1.350337
16.95638 0.05407 5.49103 -3.515888 0.037758 0.072306
0.48694 14.73381 3.40129 -0.429604 4.140015 -0.507348
14.99661 16.36636 2.84350 0.301100 -3.505383 0.996176
14.05215 11.92888 7.52107 0.585515 3.719938 0.079792
11.17353 13.55121 7.62382 0.779840 -3.922241 0.178179
11.94349 11.85145 10.14508 2.191430 -1.204618 -3.065638
16.20143 13.57434 13.32481 -1.749188 2.201454 2.863188
13.64023 14.61822 9.42642 -3.522930 -1.044942 1.162325
16.27715 16.78304 14.09358 -3.400688 0.464644 -1.037749
16.35224 15.63964 11.05877 1.871247 0.738346 3.518764
13.54105 15.31413 12.64607 2.488019 0.992019 -3.234044
14.17343 12.38957 15.47932 1.821725 3.632362 0.025626
12.03418 14.28423 14.40073 -1.347786 -3.114235 2.068510
2.77277 4.86994 2.91912 -0.016347 -2.318698 0.404562
0.63611 12.32531 1.86304 0.680306 0.659401 -0.270119
5.25362 2.12214 15.97844 0.692548 -2.271701 -0.649603
6.01693 3.93711 7.17866 -2.620050 5.587731 -0.192308
0.60137 11.30947 11.92913 2.848191 0.390498 -0.108671
4.67864 13.56103 16.07570 -0.605423 -0.533923 -0.166003
2.13786 15.33094 9.61982 -2.167590 5.087575 1.210681
8.74327 10.80701 4.57412 0.409261 -3.460107 1.975098
8.64869 2.42297 3.15559 -1.021621 -2.961430 -0.255660
7.56083 14.93729 6.50236 1.495718 -1.627793 1.576982
11.90689 0.96017 1.27622 0.208121 0.157068 -0.672888
12.57255 6.84269 4.66584 -9.268947 5.536821 -3.044267
13.56153 7.37015 10.08781 1.907420 -0.900477 -0.697934
13.63971 9.58588 11.43425 -2.572567 -0.003173 -0.460702
2.01924 3.93795 15.50309 -0.739962 0.464543 0.264707
0.81449 8.56561 10.60441 0.645672 -0.001740 1.665551
8.29556 4.36761 7.21868 2.432796 -3.938999 -1.288169
6.30477 10.14672 16.65807 -1.911131 -4.447019 -1.241934
8.18231 16.17120 2.73154 -0.189227 -1.020607 -2.905496
7.96863 0.01466 4.89768 -0.463009 1.942545 2.264560
4.05433 7.06037 9.69067 -1.311762 -0.484107 -0.108964
1.29325 3.16069 11.81002 1.877532 -0.773884 -1.341145
7.42979 6.81149 13.34584 1.955500 -0.955601 0.920338
4.85940 9.23804 5.08787 -1.030432 -0.226306 0.868696
2.02642 9.37412 1.26320 -1.643307 -1.710651 0.527391
15.51143 6.31706 7.96632 0.516243 -1.397782 0.222911
1.59233 7.89372 7.67096 -0.823278 -1.125466 -0.350293
1.02172 10.77095 8.69915 -1.163155 0.887786 -1.255491
2.83716 13.68919 9.03422 2.721066 -6.935704 -3.364250
7.43226 10.75020 2.64578 -1.493678 -1.945566 -3.087447
7.04453 11.96677 0.19342 2.741356 5.714100 2.639497
9.76661 12.84133 4.73144 4.146214 5.917708 0.577396
8.09711 15.12224 16.16746 1.351872 -0.857668 0.604885
15.14541 13.10823 2.20025 0.170597 0.245730 -0.534152
5.33611 9.81046 9.84874 -0.316325 1.066978 0.796125
7.00463 12.79408 13.81490 -0.834720 -1.706644 -0.358994
12.12201 14.72895 2.61335 -0.720343 2.035003 0.830179
11.72534 1.29797 7.69754 0.642447 0.025012 -1.142767
0.10142 4.73923 13.15482 -3.173456 1.812495 1.775871
14.17244 6.67974 4.84068 14.174675 -0.789055 1.550966
15.29354 10.50392 12.57856 0.157015 0.674023 3.974585
12.78400 8.36171 16.47223 0.219143 0.437811 -0.048311
11.61795 12.89606 0.35696 0.251108 0.233706 0.558414
3.31251 5.41449 2.14767 0.318194 0.086827 -0.435069
1.68573 12.46001 2.13035 1.336503 -0.585035 -0.314155
4.61858 2.42351 16.81127 -0.237209 -0.124802 0.348421
2.22772 5.60470 3.51112 -0.280427 0.092526 0.370186
0.19432 11.68824 1.10262 0.249338 -1.074159 -1.072846
5.58564 3.02361 15.46435 0.119829 0.139913 -0.233507
6.11233 8.98437 4.67651 0.124927 0.369328 -0.508779
2.30111 10.08661 0.16455 -0.283831 0.893159 -0.034019
15.01215 7.43661 8.50294 0.288419 0.733215 -0.631851
2.43983 8.89208 7.40164 0.792312 -0.248943 0.098651
1.98435 10.45636 9.57481 0.774012 0.945125 -0.188137
3.97267 12.99192 9.15608 1.145862 -1.636593 -0.618549
6.92882 11.96740 2.89142 -0.669807 0.149607 0.164231
7.28566 12.54144 1.37607 1.052592 2.404616 -0.021862
8.50322 13.24073 4.54099 -0.148755 -0.084216 0.337441
7.00183 15.72782 15.68694 -0.314018 -0.891397 -0.435313
14.40527 12.31369 2.98443 -0.816082 0.341830 0.188571
5.90904 10.03621 8.65964 0.927110 -0.117364 -0.069923
6.92760 13.96899 13.17237 0.288948 0.400517 0.491508
11.94296 13.48096 3.06046 0.673822 -0.285074 -0.101464
10.63960 1.07824 8.44869 0.102912 -0.057302 0.815658
0.37541 5.83572 12.43331 -0.594017 0.353950 -0.196779
13.52429 5.52216 5.09354 3.887681 -2.705766 2.024232
16.00519 10.24763 11.47397 0.323828 -0.467410 0.545525
11.46443 8.13796 16.38221 -0.412211 -0.566148 0.627669
11.70328 11.55847 0.29261 0.421554 -0.314400 -0.764721
6.98363 4.07381 6.76241 -2.270975 0.141994 -0.820667
6.09353 3.76267 8.25297 0.986104 2.380865 0.791039
5.54788 3.08296 6.68583 0.009215 1.842885 -2.970721
16.89885 11.43692 12.74905 0.840701 0.956624 -0.054472
1.37202 12.07894 11.98847 0.352368 0.376792 -0.038440
0.07593 11.39548 10.97977 0.050710 0.414918 -0.213989
5.71539 13.50512 15.74880 -0.301425 0.204328 -0.075444
4.32395 14.58671 15.99317 -0.265414 0.251816 -0.084413
4.60787 13.23414 0.11547 -0.079667 0.030292 0.148536
1.47386 14.57633 9.19730 -2.425989 1.446787 0.632793
2.50318 15.98106 8.82680 0.148736 0.499224 -0.174482
2.98108 14.84535 10.11127 0.390858 2.168903 2.490272
7.85685 10.26785 4.24769 -0.055099 -0.988312 1.529581
8.47461 11.49395 5.37658 -1.062924 -1.353879 0.145166
9.15664 11.37125 3.73691 -0.246067 -1.276337 -0.211314
9.56268 2.41008 3.74076 0.144535 -0.646492 -0.873848
8.81328 1.89247 2.22369 0.790097 -0.379215 0.325164
8.36840 3.44576 2.94842 1.186820 0.105206 0.477604
6.91772 15.52660 7.15463 -0.977450 0.193443 0.883559
7.34445 14.10758 5.83084 -0.561356 -0.963467 -0.095067
6.96707 15.45723 5.75535 -0.529398 0.647827 -0.649582
12.58646 1.13377 2.11192 0.170428 0.022706 0.127840
10.90225 1.27706 1.55382 -0.162610 0.125915 0.016033
11.89897 16.89935 1.02917 -0.051667 -0.288783 -0.185917
13.03999 6.10980 3.99932 -3.591916 -0.568323 -2.801773
12.93934 6.72110 5.69111 -3.492605 0.805785 2.200889
11.49407 6.69342 4.65351 -1.129806 -0.621396 0.308384
14.09574 8.31082 9.95179 0.276388 -0.641509 -0.554173
12.94157 7.42706 10.97910 -0.549596 -0.533308 -0.362088
14.27843 6.55697 10.19354 0.155655 -0.196820 0.313232
13.44614 10.08332 12.38595 -1.424450 -0.110392 -0.410312
13.77014 8.52073 11.60292 0.255452 0.722759 0.910682
14.54488 9.99602 10.98906 -1.201347 -0.288137 -1.472793
2.26149 4.18742 14.46718 -0.578428 -0.199928 0.277935
2.91253 3.56838 16.00462 -0.237284 0.080241 0.039786
1.24792 3.17065 15.51906 -0.528649 0.178169 -0.159069
1.34916 7.61562 10.60350 -0.182076 -0.242096 -0.029865
16.74380 8.37900 10.70479 -0.244677 -0.148400 0.018377
1.00444 9.08880 9.66843 -0.261444 -0.880788 0.298258
7.90001 5.14870 6.55424 -0.949964 -1.364377 -4.303231
7.72101 4.34556 8.15252 -0.907868 -3.422424 1.246361
9.35315 4.56247 7.43533 3.343931 -3.514730 -1.425178
5.71686 11.04291 16.44621 -1.047299 -1.511684 -0.895758
7.35923 10.35329 16.47917 0.265857 -1.710089 -0.646356
5.97684 9.33731 16.00939 -0.258385 -0.493352 -0.307442
8.71595 15.96126 1.80395 0.040247 -0.222241 -0.441969
8.63941 0.02586 3.22404 0.251902 -0.490788 -1.310762
8.23642 15.30013 3.38563 0.429982 -0.227950 -0.378350
9.03147 16.92941 4.66636 0.098148 -0.149747 0.909941
7.44014 16.14981 4.50315 -0.065743 0.463877 0.600681
7.83761 0.06002 5.97941 0.179033 0.264197 0.039015
4.83105 6.30637 9.81353 -0.343099 0.051124 0.345889
4.46398 7.92420 9.17145 -0.336776 -0.243610 -0.051285
3.68807 7.36621 10.67376 -0.054314 0.043251 0.156908
1.43362 2.09493 11.64209 0.401233 -0.025321 0.051308
1.54951 3.40215 12.84330 0.557647 -0.648662 -0.389711
0.25246 3.42505 11.62343 0.364982 -0.624043 -0.682029
6.56229 6.89471 14.00045 0.464069 -0.108412 -0.025552
7.38220 7.57889 12.57594 1.136489 -0.622099 0.267489
7.43826 5.82806 12.87735 0.166942 0.006319 0.096545
-----------------------------------------------------------------------------------
total drift: 0.035381 0.018046 -0.068686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1348737657 eV
energy without entropy= -1798.0627758587 energy(sigma->0) = -1798.11084113
d Force = 0.9018712E-03[ 0.861E-03, 0.943E-03] d Energy = 0.8963561E-03 0.552E-05
d Force =-0.1194508E+00[-0.120E+00,-0.119E+00] d Ewald =-0.1194510E+00 0.214E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------------
Iteration 4( 1) number of electron 1312.0000306 magnetization
--------------------------------------------
Iteration 4( 2) number of electron 1312.0000306 magnetization
--------------------------------------------
Iteration 4( 3) number of electron 1312.0000306 magnetization
--------------------------------------------
Iteration 4( 4) number of electron 1312.0000306 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.6956344 -504.2466591 -538.5217135 -6.6941213 -3.6937678 42.1405284
in kB -172.7389247 -164.4397651 -175.6171954 -2.1830184 -1.2045738 13.7424383
external PRESSURE = -170.9319617 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.69 kB
total pressure = -168.24 kB
Total+kin. -169.881 -161.963 -172.887 -2.282 -1.065 13.659
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12272 1.34812 16.78319 0.229337 -0.783380 0.055502
4.14110 1.63388 6.54715 -2.399692 -1.000024 -1.521383
1.38341 3.75089 1.97381 -1.274929 -0.296963 -0.787892
4.16074 4.05697 4.14060 0.724752 0.492860 1.218313
1.77566 1.76738 8.61108 0.037884 0.982067 0.090355
4.09529 1.03257 14.66232 -1.011954 -0.751450 -1.370821
2.40336 4.13545 10.64731 0.622475 0.709700 -1.449105
4.58603 3.98250 13.03919 0.193801 -0.108888 -0.480848
1.39446 5.48140 16.38171 -1.149740 1.167581 0.867446
4.99299 5.44870 6.84824 -2.336544 1.177188 -1.028075
0.98042 10.59561 2.66151 -0.682016 -0.168630 2.085690
3.99193 10.73187 3.83710 -1.059412 1.034444 -1.731573
2.62850 6.34128 8.69242 0.741572 -2.158097 -0.149560
3.99669 6.59324 15.27586 -0.706299 0.499276 0.589673
1.40527 9.62236 12.04977 0.984709 -0.709447 1.655647
4.21174 9.19755 13.33625 -0.200852 0.295945 -0.390660
1.24601 13.26488 0.27554 -0.170403 1.137541 -0.975493
4.00510 13.26015 5.88619 -1.325388 -0.471080 -0.269410
1.53021 15.85499 2.12920 -0.370974 0.259847 -0.166517
4.11263 16.17681 4.30167 -0.408701 0.020772 -0.344834
1.48513 12.63316 7.78019 -0.662633 -0.342861 -3.422816
3.62557 12.44329 15.00083 -1.409111 -0.654198 -1.219951
1.20190 16.34179 10.87319 -2.591644 2.391089 2.592489
3.84214 15.28877 12.83064 -0.732033 -0.064073 0.290278
6.88482 1.21070 16.74539 0.741107 -0.793910 0.246229
8.16592 2.78817 6.41134 1.573323 -5.016087 -1.824575
7.01149 3.81546 2.00689 -0.915508 0.460403 -1.191746
10.06314 4.15630 4.24992 0.503322 -0.161341 -0.446629
6.65597 1.48844 8.76890 0.985985 -1.345336 1.534166
9.64701 1.55544 14.56515 0.112828 0.190917 -0.443065
7.19079 3.98376 11.03288 0.158641 -0.594901 0.451448
9.97330 4.17314 12.53016 0.341870 0.308781 0.163857
6.73048 6.66200 0.02228 0.713753 -0.215864 0.565242
9.77798 6.66976 6.79620 2.145471 3.155923 -0.345182
6.06022 9.65107 1.45241 -2.348869 -1.726453 0.458386
10.02452 9.58454 5.20137 0.881983 -0.442961 0.609724
7.09409 6.38460 8.91832 -1.917684 1.824999 1.657490
8.99574 7.03296 14.35290 1.924905 -0.036944 0.713005
6.78086 9.00895 11.19462 2.285512 0.017421 0.535432
9.73722 10.00550 12.46161 0.216368 -0.333804 -0.577297
8.04816 13.04996 15.66130 2.301444 0.805479 -0.708471
10.01667 12.21321 6.75231 0.556935 -0.216026 3.142416
6.38081 16.55822 2.34493 -1.695612 0.319948 -1.269282
7.27830 1.58310 4.11578 -2.055334 0.285793 0.104980
7.09834 13.62225 7.76424 0.355623 -1.864139 1.897865
10.46059 13.16601 13.94656 0.178016 -0.190906 0.120446
6.57397 15.68895 10.39024 0.683321 -0.857937 -0.615879
9.59726 15.92474 12.30369 0.352601 -0.368088 -0.012244
12.48562 1.94908 16.78574 0.773401 1.037195 -1.346884
16.02045 1.44080 6.62018 0.317776 -0.051504 0.272180
12.97645 4.37238 2.17484 -0.644423 -0.501244 -1.650830
15.86460 3.84037 4.27063 1.244694 -0.249565 0.265352
13.43600 1.47429 8.95550 1.448792 0.193728 2.362529
15.24572 1.38241 14.76601 -0.655060 -0.630060 0.048075
12.79740 4.41753 10.67483 -0.584467 0.498978 -0.172435
14.98775 4.46032 13.25699 -2.493086 0.690854 0.139693
13.58211 7.25849 1.11276 0.751631 -0.907664 1.186241
15.95293 6.64261 5.90379 4.271913 0.626626 0.221757
12.95453 8.57479 4.04920 0.208493 4.469038 -2.231040
15.86841 9.80876 4.92588 0.744058 -0.381625 -0.880563
12.47780 7.04965 8.60033 -4.214328 2.314104 2.302825
15.50870 6.68186 15.65696 -0.367532 -0.361000 0.122004
12.18854 9.87355 10.27149 -2.369560 0.432050 -2.904259
16.30806 9.71022 14.27427 2.255942 -1.359797 2.336265
13.00854 13.74397 15.99378 1.366245 0.141967 -1.344233
15.55847 12.87446 6.47784 0.172260 0.559197 -0.098742
14.09650 14.92687 1.84531 0.472444 0.822255 -0.660635
16.04942 15.64216 4.31013 0.079764 -0.235060 -1.018065
12.71841 12.95686 8.66837 -0.843495 0.002056 0.431714
15.96530 12.86062 15.13420 0.140515 -0.334174 0.192503
12.74017 15.72587 10.85538 0.406482 0.510683 0.193250
15.55598 15.38811 12.81975 0.340749 -0.137077 -0.914624
0.33890 16.97255 1.01993 3.846856 0.467624 -0.108804
3.19034 2.99317 5.50664 3.834022 -1.058195 -0.584281
2.26946 2.51020 0.80470 -4.078503 -0.322322 0.855442
4.97421 5.58851 4.98450 -1.441444 -2.757390 2.091351
5.57166 2.97887 3.18955 -1.214664 7.334736 -0.532130
2.81590 0.57640 7.54564 0.173112 4.104223 0.356603
0.40260 2.60538 7.46711 0.031325 -3.928151 0.592820
0.92436 1.10487 10.22094 2.012202 -2.563634 -2.787012
3.98521 2.09425 12.97692 1.376723 1.930285 3.184456
3.04265 3.05683 9.23330 -3.846154 -0.942527 1.424072
4.06702 4.67483 14.77844 3.113187 3.347837 -3.390821
6.50050 4.10834 12.84623 -2.882240 -0.755755 -3.216695
3.81230 4.97911 11.62208 -0.778648 -3.886677 1.424793
2.18626 0.50115 15.29133 1.331988 2.529100 1.924150
16.52906 2.37335 15.99569 0.211307 -3.937146 -0.875649
0.41817 4.96677 0.90732 3.923389 -1.182090 -0.739036
4.82066 12.46458 4.29801 -3.027100 -1.159394 2.235885
4.25512 10.16596 1.98377 3.599826 0.770376 2.676839
2.09030 10.81285 4.21081 1.874202 -0.923107 -3.897423
3.25403 5.10557 7.45435 2.484382 3.302512 0.849125
1.46288 5.48423 9.85308 3.730847 -0.995915 -0.730604
3.09653 7.77659 14.06921 4.644854 -0.004774 1.122310
4.71876 10.70455 14.64880 -3.456551 -0.114190 -2.366960
5.84372 8.25558 12.70607 -3.566818 4.950261 -2.068690
3.28370 9.88651 11.90866 -1.458664 -2.073030 3.553664
2.91161 6.55834 16.80774 -0.230142 -1.753639 -3.904269
0.31042 6.41719 15.15277 -1.758570 -0.566503 4.567960
3.33364 15.04993 5.61039 3.157453 -1.128311 -2.277343
2.44467 14.65988 0.89742 -3.861926 -0.283791 1.305468
5.14434 0.52744 5.29225 -4.351239 -0.995353 1.243854
5.27688 15.27725 3.15712 -0.449293 3.869431 1.066706
2.75051 0.02214 3.16697 0.421184 -3.884951 0.242391
2.36607 12.28141 6.13057 1.939920 2.994564 2.841916
16.84379 13.65263 7.62824 1.086242 -3.338052 -1.782964
3.09780 13.44564 13.37600 2.170387 1.367482 1.678364
4.91947 16.27169 14.18202 -3.649791 1.345386 -1.800651
4.85772 14.87253 11.13396 1.010523 2.142094 1.798465
2.21612 16.42593 12.54556 1.307273 -2.330717 -2.619488
2.05405 11.95628 16.03857 2.236550 3.615144 0.375402
16.69901 14.04240 16.42581 1.652334 -3.963582 -1.200342
6.17040 16.62561 0.52790 1.203825 3.178243 1.934952
9.57061 2.59855 5.25224 -0.760444 2.947817 4.498414
7.90405 2.31010 1.10284 -5.089099 0.353523 -4.357059
10.91134 5.49903 5.58606 -3.813786 -0.934660 0.447096
11.54557 3.33382 3.09824 0.828894 3.612698 0.260537
8.43182 4.95531 3.11850 0.203433 0.204309 0.234793
8.18108 1.42908 7.68327 -3.117824 2.428192 0.149824
5.29304 2.55233 7.90657 -2.240419 -10.057544 3.178985
5.97965 16.74900 8.91465 2.417155 1.456649 2.422959
8.83461 2.86614 13.42233 4.008747 -0.012103 0.478579
7.18239 2.09262 10.55803 -1.117426 2.866534 -2.572687
10.41160 5.74753 13.71931 -2.991961 -0.708064 -1.057254
11.66756 3.31693 11.87485 -1.198004 3.748269 -0.905399
8.97427 4.71143 11.02235 -2.114161 -2.628569 2.849321
8.15119 0.51725 15.38334 0.552569 3.940503 0.913500
6.13554 4.84378 0.50361 2.489739 2.197693 1.335099
8.96527 7.97028 5.66760 3.717586 0.326383 1.320745
6.46032 7.75407 1.65050 -0.191256 1.253887 -3.402062
10.80287 10.47058 6.67899 -2.702372 1.718881 -2.283260
11.26836 9.37685 3.69849 1.115520 -1.145541 3.723716
8.49091 5.58518 7.81357 2.046699 15.973979 7.832182
5.79440 7.01289 7.71830 1.566469 -3.677514 0.016795
6.15088 4.99673 9.86527 4.140496 -0.080109 1.224276
9.69515 8.95418 14.20359 -0.908291 -1.359043 -2.541539
7.89332 7.69679 10.21102 -3.554382 -0.128846 -0.641809
10.88411 11.70023 12.64602 -2.839376 -0.344067 2.380799
10.60166 9.00661 11.05686 0.989906 3.913987 1.700521
7.92084 10.46675 11.86928 1.457194 -3.936460 -0.084448
8.62299 6.65966 16.34413 -2.918830 0.803310 -1.819900
5.69541 7.36239 15.61258 -2.088843 -3.112546 2.196026
6.70607 2.66513 5.42500 4.325867 -2.557338 -1.627518
5.94984 1.16345 3.01681 3.092964 -6.608387 -0.818388
8.21161 12.03336 7.52583 1.075105 3.252093 -0.866723
5.12777 13.11476 7.61418 1.505029 0.626752 -2.592008
9.08549 14.31952 13.26480 4.359951 1.407391 -1.112496
7.57070 14.23815 9.59973 -3.129297 1.618791 -1.683635
10.64541 0.23696 13.46528 -4.010633 0.195690 0.018567
10.75469 15.38067 10.78490 1.604663 1.718823 3.142990
7.80307 16.73596 11.66725 0.820498 -3.552719 -1.209156
9.77744 12.42692 15.47491 -2.118416 2.144149 -3.047170
14.90755 2.59750 5.49023 3.814374 0.306296 -0.276946
13.57862 3.44507 0.50129 -3.145029 -0.854658 1.847710
16.95283 5.11369 5.28187 -3.611699 -0.036521 -0.942193
0.09707 2.80167 3.13149 -0.177205 3.883417 0.058049
14.55326 4.96971 3.28112 -0.706600 -4.049440 -1.105907
14.97032 0.54873 8.07333 -0.826571 3.703013 -1.430881
13.04441 0.66517 10.66676 0.491623 -2.347020 -2.960724
14.61953 2.52099 13.25583 2.077618 1.751213 3.003776
13.78394 3.38436 9.24437 -2.243493 -1.812415 2.361755
14.32190 5.37234 14.80197 3.312026 0.838586 -1.121649
14.16826 5.34828 11.70807 -1.122370 -4.186626 1.312342
13.60717 0.73085 15.68673 1.387613 3.980565 0.067076
10.82379 2.62820 15.85502 0.693411 -3.258015 -1.168199
12.24537 6.00059 1.65924 4.118164 -0.815552 0.537023
16.88708 8.34886 5.73925 -4.072080 0.307368 -1.718249
14.02886 8.51007 2.47839 -3.331803 -2.490907 0.638155
16.59093 11.56485 5.45295 -3.742114 -0.937127 1.423155
16.26169 9.74038 3.08648 2.521602 1.911240 3.222653
13.95541 9.61337 5.33129 1.532287 -1.454309 -3.274099
10.73746 7.61813 8.16204 -0.459152 -3.572720 -3.674256
11.62376 5.78066 9.82069 3.126665 -2.709823 -0.038459
15.01810 8.53856 15.24254 4.065137 -1.102160 -1.482643
12.60479 9.01777 8.59229 -0.845667 0.940799 3.121067
16.92911 11.19711 15.33794 -3.846368 0.297938 -2.390722
0.84185 8.80397 13.65749 -2.170703 3.265167 -1.356137
15.21585 6.41561 0.52447 -2.786650 2.506627 -2.338986
14.83901 14.34455 5.32072 3.509800 -0.618044 0.623742
13.96776 15.20480 16.90852 -1.586100 -2.806116 1.349567
16.95639 0.05408 5.49103 -3.516067 0.037729 0.072337
0.48694 14.73385 3.40133 -0.429428 4.139724 -0.507464
14.99664 16.36630 2.84346 0.301005 -3.505067 0.996296
14.05210 11.92891 7.52109 0.585586 3.719619 0.079812
11.17352 13.55121 7.62379 0.779474 -3.922384 0.178576
11.94356 11.85149 10.14515 2.191139 -1.204705 -3.065869
16.20144 13.57438 13.32483 -1.749535 2.201312 2.862993
13.64019 14.61821 9.42638 -3.523027 -1.044848 1.162649
16.27712 16.78307 14.09352 -3.400567 0.464493 -1.037358
16.35220 15.63972 11.05874 1.871116 0.737813 3.519562
13.54103 15.31418 12.64604 2.488010 0.991632 -3.233827
14.17340 12.38956 15.47934 1.821598 3.632532 0.025340
12.03415 14.28424 14.40071 -1.347496 -3.114227 2.068500
2.77283 4.86993 2.91914 -0.018135 -2.322979 0.404531
0.63622 12.32533 1.86304 0.678173 0.661136 -0.267910
5.25363 2.12212 15.97845 0.689378 -2.272721 -0.646205
6.01698 3.93722 7.17860 -2.619200 5.586258 -0.196028
0.60141 11.30948 11.92913 2.856797 0.388389 -0.112421
4.67859 13.56102 16.07561 -0.598986 -0.530732 -0.164274
2.13786 15.33097 9.61983 -2.164976 5.092707 1.211679
8.74330 10.80695 4.57415 0.413529 -3.460895 1.966081
8.64874 2.42293 3.15552 -1.018519 -2.962884 -0.255574
7.56083 14.93725 6.50233 1.500502 -1.633682 1.570680
11.90693 0.96018 1.27621 0.218041 0.155949 -0.671988
12.57249 6.84259 4.66582 -9.271266 5.536547 -3.045970
13.56153 7.37014 10.08787 1.898597 -0.901264 -0.697859
13.63972 9.58585 11.43423 -2.577820 0.005598 -0.450473
2.01924 3.93792 15.50301 -0.739013 0.470220 0.263824
0.81444 8.56562 10.60443 0.648533 -0.001615 1.660488
8.29560 4.36763 7.21870 2.437885 -3.937479 -1.290449
6.30481 10.14667 16.65807 -1.918783 -4.435705 -1.241450
8.18232 16.17128 2.73156 -0.189196 -1.020778 -2.907938
7.96863 0.01453 4.89774 -0.469664 1.943758 2.260562
4.05438 7.06034 9.69073 -1.315828 -0.480853 -0.110519
1.29333 3.16075 11.80996 1.878960 -0.775146 -1.335112
7.42971 6.81143 13.34586 1.953310 -0.943992 0.923392
4.85947 9.23805 5.08782 -1.034628 -0.225609 0.870560
2.02646 9.37409 1.26328 -1.643920 -1.710778 0.527839
15.51140 6.31703 7.96633 0.513535 -1.391575 0.225669
1.59233 7.89372 7.67096 -0.824291 -1.126789 -0.349839
1.02170 10.77094 8.69913 -1.158719 0.887043 -1.251288
2.83722 13.68919 9.03420 2.723468 -6.937484 -3.363673
7.43228 10.75023 2.64579 -1.495339 -1.941138 -3.086187
7.04453 11.96678 0.19339 2.738901 5.709646 2.633398
9.76661 12.84132 4.73147 4.148396 5.918255 0.578310
8.09709 15.12228 16.16746 1.352713 -0.858520 0.605174
15.14538 13.10823 2.20017 0.175396 0.249422 -0.538770
5.33606 9.81045 9.84876 -0.316094 1.066555 0.795787
7.00468 12.79406 13.81494 -0.834394 -1.710773 -0.357663
12.12198 14.72896 2.61331 -0.719713 2.036839 0.829424
11.72534 1.29802 7.69753 0.643902 0.025727 -1.144508
0.10142 4.73927 13.15484 -3.171826 1.809883 1.776107
14.17245 6.67973 4.84069 14.178702 -0.785005 1.552130
15.29359 10.50392 12.57857 0.153283 0.676248 3.977972
12.78401 8.36167 16.47224 0.224474 0.439516 -0.048143
11.61799 12.89608 0.35694 0.250429 0.233991 0.558466
3.31219 5.41464 2.14773 0.321429 0.088435 -0.438442
1.68574 12.46002 2.13025 1.340481 -0.584886 -0.312869
4.61859 2.42341 16.81143 -0.235598 -0.125295 0.345774
2.22770 5.60458 3.51099 -0.282602 0.094825 0.373231
0.19481 11.68810 1.10273 0.247277 -1.077063 -1.076924
5.58553 3.02353 15.46434 0.120569 0.142165 -0.234343
6.11219 8.98434 4.67643 0.129245 0.368525 -0.510306
2.30092 10.08666 0.16467 -0.283472 0.893490 -0.035179
15.01216 7.43682 8.50313 0.290945 0.727318 -0.634393
2.43977 8.89203 7.40167 0.793532 -0.247382 0.098268
1.98462 10.45640 9.57482 0.769512 0.946051 -0.191940
3.97268 12.99186 9.15596 1.145229 -1.637612 -0.619077
6.92883 11.96767 2.89130 -0.667930 0.145444 0.163350
7.28552 12.54128 1.37584 1.053996 2.407578 -0.015998
8.50330 13.24070 4.54092 -0.150455 -0.083736 0.337381
7.00174 15.72765 15.68696 -0.314707 -0.890627 -0.435473
14.40559 12.31368 2.98419 -0.820374 0.337795 0.193010
5.90887 10.03625 8.65960 0.927172 -0.117436 -0.069708
6.92721 13.96868 13.17222 0.289091 0.404252 0.490196
11.94294 13.48104 3.06039 0.673610 -0.286918 -0.100741
10.63965 1.07793 8.44850 0.101059 -0.057917 0.817166
0.37516 5.83575 12.43331 -0.593437 0.355079 -0.197753
13.52413 5.52235 5.09359 3.888547 -2.709021 2.026494
16.00516 10.24776 11.47417 0.326706 -0.468907 0.540431
11.46471 8.13775 16.38201 -0.417895 -0.567323 0.627400
11.70347 11.55854 0.29254 0.421405 -0.315444 -0.764643
6.98368 4.07371 6.76221 -2.272618 0.142873 -0.819008
6.09310 3.76271 8.25285 0.987468 2.381813 0.793308
5.54790 3.08299 6.68583 0.009339 1.843854 -2.969086
16.89938 11.43702 12.74894 0.832058 0.957556 -0.045086
1.37213 12.07888 11.98836 0.353003 0.376809 -0.038424
0.07592 11.39563 10.98004 0.048165 0.415045 -0.219306
5.71559 13.50517 15.74880 -0.308179 0.205148 -0.074094
4.32381 14.58681 15.99344 -0.264029 0.248687 -0.084762
4.60790 13.23397 0.11540 -0.079680 0.030464 0.147520
1.47409 14.57635 9.19722 -2.428559 1.446146 0.632031
2.50328 15.98124 8.82689 0.147697 0.497229 -0.172867
2.98108 14.84554 10.11140 0.389597 2.168066 2.488270
7.85685 10.26802 4.24779 -0.056902 -0.989870 1.528341
8.47472 11.49384 5.37629 -1.064756 -1.348592 0.152478
9.15673 11.37150 3.73701 -0.247575 -1.280152 -0.209504
9.56271 2.41001 3.74093 0.142570 -0.647887 -0.875466
8.81324 1.89221 2.22359 0.789870 -0.376043 0.328427
8.36870 3.44587 2.94873 1.183774 0.105809 0.474491
6.91790 15.52642 7.15440 -0.982566 0.198939 0.889896
7.34453 14.10741 5.83093 -0.560517 -0.962357 -0.094724
6.96705 15.45717 5.75530 -0.529352 0.646905 -0.649883
12.58668 1.13375 2.11196 0.167020 0.022045 0.124337
10.90251 1.27721 1.55358 -0.169862 0.127698 0.019055
11.89898 16.89937 1.02914 -0.051956 -0.288809 -0.185817
13.04022 6.10961 3.99937 -3.594633 -0.566137 -2.801164
12.93936 6.72128 5.69109 -3.493866 0.806494 2.199468
11.49395 6.69345 4.65364 -1.127638 -0.621333 0.306722
14.09560 8.31064 9.95190 0.280077 -0.635619 -0.555176
12.94147 7.42712 10.97909 -0.549514 -0.533040 -0.362300
14.27818 6.55700 10.19363 0.159886 -0.201000 0.313549
13.44601 10.08342 12.38616 -1.422275 -0.114205 -0.417647
13.77037 8.52096 11.60299 0.255399 0.715065 0.911535
14.54474 9.99603 10.98923 -1.196086 -0.285302 -1.475886
2.26145 4.18760 14.46710 -0.578355 -0.200827 0.279586
2.91241 3.56849 16.00469 -0.234613 0.079186 0.039997
1.24805 3.17070 15.51903 -0.532084 0.174913 -0.159325
1.34928 7.61569 10.60312 -0.182963 -0.241635 -0.028077
16.74379 8.37888 10.70468 -0.245671 -0.148630 0.018384
1.00454 9.08877 9.66834 -0.262894 -0.881132 0.301243
7.89985 5.14873 6.55422 -0.949063 -1.365952 -4.301450
7.72094 4.34528 8.15241 -0.907176 -3.421160 1.247216
9.35345 4.56265 7.43521 3.337317 -3.514715 -1.426293
5.71651 11.04304 16.44602 -1.039534 -1.520878 -0.892559
7.35919 10.35337 16.47901 0.266682 -1.710441 -0.646794
5.97674 9.33717 16.00970 -0.258564 -0.494974 -0.309636
8.71602 15.96135 1.80401 0.040006 -0.222558 -0.442344
8.63959 0.02579 3.22402 0.251690 -0.489096 -1.309304
8.23634 15.30023 3.38557 0.430367 -0.230027 -0.377086
9.03136 16.92937 4.66652 0.102546 -0.150736 0.908536
7.43997 16.14975 4.50306 -0.064200 0.465863 0.601936
7.83747 0.05998 5.97935 0.178718 0.264050 0.042254
4.83104 6.30647 9.81352 -0.340091 0.047571 0.346525
4.46398 7.92401 9.17121 -0.336991 -0.242926 -0.049667
3.68798 7.36608 10.67381 -0.053382 0.044136 0.156132
1.43354 2.09490 11.64225 0.400550 -0.024442 0.050231
1.54986 3.40195 12.84336 0.555554 -0.647553 -0.392618
0.25260 3.42524 11.62346 0.362902 -0.623752 -0.681987
6.56226 6.89475 14.00072 0.466658 -0.107766 -0.029543
7.38249 7.57865 12.57559 1.134889 -0.623633 0.270953
7.43816 5.82826 12.87746 0.166913 -0.003267 0.093150
-----------------------------------------------------------------------------------
total drift: 0.034263 0.018036 -0.069116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1361419822 eV
energy without entropy= -1798.0641421217 energy(sigma->0) = -1798.11214203
d Force = 0.1266423E-02[ 0.123E-02, 0.131E-02] d Energy = 0.1268216E-02-0.179E-05
d Force =-0.1187035E+00[-0.119E+00,-0.119E+00] d Ewald =-0.1187036E+00 0.720E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------------
Iteration 5( 1) number of electron 1312.0000305 magnetization
--------------------------------------------
Iteration 5( 2) number of electron 1312.0000305 magnetization
--------------------------------------------
Iteration 5( 3) number of electron 1312.0000305 magnetization
--------------------------------------------
Iteration 5( 4) number of electron 1312.0000305 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.6546663 -504.2028121 -538.5109210 -6.6773089 -3.6847327 42.1228668
in kB -172.7255646 -164.4254662 -175.6136759 -2.1775357 -1.2016274 13.7366786
external PRESSURE = -170.9215689 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.69 kB
total pressure = -168.23 kB
Total+kin. -169.868 -161.947 -172.883 -2.278 -1.061 13.654
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12273 1.34805 16.78321 0.228922 -0.782459 0.055352
4.14107 1.63388 6.54716 -2.398960 -0.999858 -1.521288
1.38337 3.75087 1.97381 -1.274317 -0.296883 -0.787275
4.16072 4.05697 4.14056 0.725791 0.492877 1.218915
1.77566 1.76738 8.61113 0.037392 0.981825 0.090161
4.09525 1.03256 14.66233 -1.011409 -0.751574 -1.370675
2.40337 4.13540 10.64731 0.623255 0.711087 -1.450193
4.58597 3.98252 13.03914 0.194600 -0.108652 -0.480441
1.39448 5.48139 16.38175 -1.150100 1.167300 0.866283
4.99302 5.44867 6.84820 -2.337534 1.178532 -1.028512
0.98041 10.59564 2.66151 -0.681844 -0.168394 2.086810
3.99196 10.73188 3.83712 -1.060052 1.034427 -1.732179
2.62852 6.34134 8.69243 0.741795 -2.159796 -0.149477
3.99671 6.59326 15.27585 -0.706790 0.498185 0.589236
1.40521 9.62233 12.04973 0.986004 -0.709060 1.656143
4.21175 9.19751 13.33628 -0.201198 0.296331 -0.392376
1.24598 13.26487 0.27553 -0.170315 1.137819 -0.975616
4.00514 13.26015 5.88616 -1.325823 -0.471233 -0.269053
1.53018 15.85499 2.12917 -0.370652 0.259603 -0.166116
4.11255 16.17679 4.30166 -0.408047 0.021145 -0.345081
1.48515 12.63317 7.78016 -0.662501 -0.342897 -3.421978
3.62563 12.44332 15.00084 -1.410257 -0.655456 -1.221192
1.20193 16.34177 10.87318 -2.592733 2.391432 2.592207
3.84208 15.28882 12.83067 -0.731487 -0.064481 0.289984
6.88477 1.21071 16.74541 0.741840 -0.794450 0.245718
8.16591 2.78816 6.41131 1.574601 -5.015379 -1.822453
7.01150 3.81543 2.00687 -0.913723 0.459499 -1.190679
10.06310 4.15631 4.24990 0.503702 -0.161111 -0.446876
6.65591 1.48843 8.76894 0.986521 -1.345089 1.533346
9.64698 1.55548 14.56515 0.112575 0.190427 -0.442688
7.19079 3.98377 11.03289 0.158298 -0.595064 0.451545
9.97334 4.17314 12.53015 0.341572 0.308930 0.163996
6.73048 6.66201 0.02228 0.713883 -0.216200 0.565514
9.77796 6.66979 6.79620 2.144104 3.155387 -0.344879
6.06021 9.65106 1.45244 -2.347594 -1.725246 0.457971
10.02450 9.58454 5.20143 0.882515 -0.442767 0.608707
7.09411 6.38460 8.91839 -1.918349 1.823781 1.656464
8.99568 7.03295 14.35293 1.925611 -0.037019 0.713131
6.78086 9.00893 11.19461 2.284876 0.018086 0.535725
9.73724 10.00546 12.46157 0.215798 -0.333603 -0.577209
8.04815 13.04995 15.66135 2.302041 0.807079 -0.708678
10.01667 12.21323 6.75239 0.556249 -0.216116 3.140541
6.38080 16.55821 2.34493 -1.695027 0.320588 -1.269686
7.27832 1.58312 4.11579 -2.054877 0.284006 0.104769
7.09832 13.62219 7.76424 0.355495 -1.863963 1.897625
10.46062 13.16605 13.94651 0.177543 -0.191087 0.121285
6.57400 15.68900 10.39024 0.683473 -0.858108 -0.615097
9.59723 15.92471 12.30371 0.352938 -0.367828 -0.012113
12.48561 1.94907 16.78572 0.773692 1.037015 -1.346836
16.02049 1.44078 6.62015 0.317598 -0.051708 0.272249
12.97643 4.37236 2.17482 -0.644677 -0.500743 -1.650862
15.86459 3.84036 4.27065 1.244152 -0.250543 0.265073
13.43602 1.47427 8.95546 1.448394 0.193677 2.362670
15.24572 1.38240 14.76597 -0.655381 -0.629530 0.048229
12.79740 4.41758 10.67482 -0.584794 0.498558 -0.172986
14.98775 4.46030 13.25699 -2.491015 0.691502 0.140258
13.58216 7.25851 1.11277 0.750924 -0.907847 1.186418
15.95294 6.64266 5.90381 4.274585 0.628623 0.226528
12.95455 8.57481 4.04927 0.205365 4.471445 -2.234753
15.86846 9.80872 4.92591 0.743453 -0.380966 -0.881330
12.47775 7.04968 8.60030 -4.213025 2.314944 2.304353
15.50872 6.68187 15.65693 -0.367474 -0.361073 0.122477
12.18854 9.87356 10.27148 -2.368055 0.430597 -2.904316
16.30810 9.71022 14.27424 2.255333 -1.358371 2.334736
13.00854 13.74396 15.99376 1.365997 0.142021 -1.343570
15.55848 12.87443 6.47783 0.172442 0.559691 -0.098487
14.09653 14.92686 1.84528 0.471090 0.822353 -0.660158
16.04944 15.64215 4.31018 0.079476 -0.235245 -1.018621
12.71837 12.95687 8.66840 -0.842516 0.002200 0.431313
15.96527 12.86060 15.13419 0.141371 -0.334570 0.192908
12.74019 15.72585 10.85537 0.406267 0.510964 0.193620
15.55599 15.38812 12.81977 0.340773 -0.136670 -0.915326
0.33887 16.97255 1.01997 3.847059 0.467366 -0.109097
3.19036 2.99323 5.50668 3.833748 -1.058541 -0.584430
2.26942 2.51019 0.80464 -4.078198 -0.322765 0.855411
4.97422 5.58845 4.98450 -1.441592 -2.756880 2.090739
5.57160 2.97888 3.18960 -1.214513 7.333564 -0.532047
2.81591 0.57639 7.54562 0.173181 4.104442 0.356687
0.40260 2.60534 7.46718 0.031470 -3.927868 0.592607
0.92430 1.10486 10.22095 2.012675 -2.563451 -2.787352
3.98520 2.09424 12.97692 1.376379 1.930469 3.184288
3.04266 3.05682 9.23332 -3.846300 -0.942574 1.424007
4.06700 4.67492 14.77845 3.113134 3.347907 -3.390614
6.50047 4.10834 12.84623 -2.882259 -0.755607 -3.216830
3.81225 4.97914 11.62211 -0.778445 -3.887087 1.424672
2.18628 0.50111 15.29129 1.332178 2.529040 1.924180
16.52914 2.37336 15.99566 0.211157 -3.937434 -0.875414
0.41819 4.96678 0.90733 3.923275 -1.182257 -0.738759
4.82066 12.46464 4.29804 -3.027084 -1.159351 2.236124
4.25505 10.16601 1.98381 3.600248 0.770298 2.676997
2.09030 10.81286 4.21081 1.874417 -0.923228 -3.897150
3.25400 5.10558 7.45433 2.484844 3.302486 0.849188
1.46287 5.48425 9.85311 3.731287 -0.996462 -0.730707
3.09654 7.77662 14.06919 4.645089 -0.004780 1.122649
4.71880 10.70461 14.64886 -3.456884 -0.113706 -2.366881
5.84369 8.25564 12.70601 -3.565331 4.948897 -2.067767
3.28371 9.88655 11.90864 -1.459037 -2.073671 3.554196
2.91160 6.55830 16.80771 -0.229887 -1.753203 -3.903822
0.31045 6.41719 15.15283 -1.758597 -0.566087 4.568191
3.33366 15.04999 5.61039 3.157266 -1.128308 -2.277734
2.44472 14.65981 0.89742 -3.862427 -0.283196 1.305328
5.14433 0.52753 5.29223 -4.351441 -0.995461 1.244069
5.27690 15.27726 3.15707 -0.449453 3.869568 1.066931
2.75053 0.02210 3.16688 0.420830 -3.884859 0.242807
2.36602 12.28140 6.13058 1.940416 2.994716 2.841597
16.84376 13.65261 7.62825 1.086104 -3.337945 -1.783395
3.09778 13.44567 13.37599 2.170496 1.367612 1.678588
4.91950 16.27175 14.18199 -3.650444 1.345212 -1.800421
4.85775 14.87252 11.13401 1.010128 2.142403 1.798160
2.21610 16.42592 12.54553 1.307470 -2.330631 -2.619301
2.05406 11.95625 16.03859 2.236591 3.615443 0.375603
16.69904 14.04239 16.42582 1.652054 -3.963468 -1.200558
6.17041 16.62564 0.52784 1.203638 3.178276 1.935482
9.57056 2.59853 5.25230 -0.760150 2.947831 4.497224
7.90407 2.31012 1.10279 -5.089197 0.353957 -4.356223
10.91134 5.49903 5.58600 -3.812956 -0.934115 0.445033
11.54556 3.33380 3.09822 0.828566 3.612850 0.260720
8.43183 4.95531 3.11853 0.203881 0.204507 0.235368
8.18112 1.42911 7.68335 -3.118477 2.428478 0.149018
5.29307 2.55232 7.90657 -2.240967 -10.059943 3.179061
5.97967 16.74912 8.91460 2.416924 1.456071 2.423379
8.83457 2.86617 13.42238 4.009032 -0.012251 0.478386
7.18237 2.09261 10.55805 -1.117761 2.866574 -2.573022
10.41163 5.74755 13.71931 -2.992008 -0.708320 -1.057469
11.66759 3.31693 11.87485 -1.198132 3.748474 -0.905337
8.97427 4.71140 11.02231 -2.114218 -2.628249 2.849546
8.15122 0.51727 15.38333 0.552624 3.940598 0.913242
6.13554 4.84374 0.50362 2.489869 2.197693 1.335299
8.96519 7.97023 5.66761 3.717947 0.326302 1.321242
6.46034 7.75409 1.65052 -0.191503 1.253628 -3.401945
10.80288 10.47059 6.67895 -2.702261 1.718576 -2.282572
11.26834 9.37685 3.69840 1.115795 -1.145741 3.724905
8.49081 5.58512 7.81357 2.045954 15.972961 7.834083
5.79437 7.01286 7.71832 1.566738 -3.677143 0.016851
6.15080 4.99675 9.86531 4.141287 -0.080286 1.224115
9.69515 8.95415 14.20365 -0.908441 -1.359252 -2.541898
7.89334 7.69681 10.21105 -3.554274 -0.129232 -0.641970
10.88417 11.70024 12.64602 -2.839402 -0.343762 2.380620
10.60164 9.00661 11.05682 0.989783 3.914061 1.700806
7.92082 10.46674 11.86922 1.457504 -3.936638 -0.084348
8.62305 6.65963 16.34409 -2.919131 0.803545 -1.820220
5.69543 7.36238 15.61253 -2.088972 -3.112126 2.196466
6.70610 2.66516 5.42503 4.325549 -2.558017 -1.628514
5.94988 1.16339 3.01676 3.092954 -6.606845 -0.817728
8.21166 12.03327 7.52578 1.075251 3.252574 -0.866159
5.12774 13.11476 7.61418 1.505350 0.626568 -2.592102
9.08548 14.31960 13.26481 4.359771 1.407100 -1.112779
7.57072 14.23811 9.59983 -3.129339 1.619234 -1.684202
10.64543 0.23698 13.46525 -4.010796 0.195561 0.018611
10.75470 15.38060 10.78497 1.604536 1.718896 3.142546
7.80304 16.73595 11.66725 0.820460 -3.552812 -1.209477
9.77739 12.42695 15.47487 -2.118064 2.144146 -3.047112
14.90759 2.59746 5.49022 3.814329 0.306354 -0.276791
13.57861 3.44502 0.50124 -3.144952 -0.854289 1.847901
16.95285 5.11365 5.28190 -3.612967 -0.033985 -0.942039
0.09716 2.80160 3.13156 -0.177504 3.883754 0.057286
14.55326 4.96965 3.28110 -0.706581 -4.048833 -1.105303
14.97032 0.54867 8.07329 -0.826429 3.703266 -1.430729
13.04439 0.66516 10.66675 0.491744 -2.347117 -2.960769
14.61954 2.52100 13.25592 2.077512 1.750935 3.003304
13.78388 3.38440 9.24428 -2.242848 -1.812508 2.361979
14.32194 5.37233 14.80202 3.311641 0.838684 -1.121938
14.16829 5.34834 11.70805 -1.122559 -4.186992 1.312627
13.60708 0.73092 15.68673 1.388107 3.980164 0.066883
10.82381 2.62820 15.85508 0.693537 -3.257822 -1.168278
12.24533 6.00062 1.65928 4.118538 -0.816040 0.536911
16.88708 8.34880 5.73927 -4.071660 0.306863 -1.718233
14.02883 8.51018 2.47842 -3.330961 -2.491478 0.638230
16.59089 11.56492 5.45294 -3.741787 -0.937600 1.423418
16.26164 9.74038 3.08651 2.521833 1.911001 3.222806
13.95543 9.61331 5.33133 1.532267 -1.455419 -3.273506
10.73742 7.61813 8.16207 -0.459134 -3.572382 -3.674307
11.62375 5.78062 9.82069 3.126838 -2.709346 -0.038293
15.01813 8.53858 15.24255 4.065127 -1.102281 -1.482848
12.60479 9.01777 8.59225 -0.845676 0.940687 3.120820
16.92909 11.19713 15.33797 -3.846426 0.298231 -2.390604
0.84189 8.80395 13.65747 -2.170859 3.265173 -1.356102
15.21581 6.41560 0.52443 -2.786209 2.506757 -2.338464
14.83900 14.34452 5.32071 3.510011 -0.617748 0.623684
13.96775 15.20479 16.90862 -1.585550 -2.805753 1.348982
16.95639 0.05410 5.49102 -3.516007 0.037674 0.072427
0.48693 14.73389 3.40137 -0.429291 4.139457 -0.507489
14.99667 16.36624 2.84342 0.300980 -3.504767 0.996424
14.05204 11.92894 7.52111 0.585441 3.719222 0.079958
11.17351 13.55121 7.62377 0.779128 -3.922639 0.179085
11.94363 11.85154 10.14521 2.190697 -1.204860 -3.066317
16.20146 13.57441 13.32485 -1.749803 2.201273 2.862830
13.64015 14.61820 9.42633 -3.523068 -1.044952 1.162911
16.27708 16.78309 14.09346 -3.400498 0.464412 -1.037020
16.35216 15.63979 11.05871 1.871162 0.737344 3.519986
13.54102 15.31424 12.64600 2.487977 0.991255 -3.233699
14.17338 12.38956 15.47936 1.821635 3.632590 0.025039
12.03413 14.28425 14.40070 -1.347338 -3.114182 2.068128
2.77289 4.86992 2.91916 -0.020133 -2.326991 0.404733
0.63633 12.32535 1.86304 0.676745 0.662767 -0.265717
5.25364 2.12210 15.97846 0.686274 -2.273813 -0.642889
6.01702 3.93733 7.17855 -2.618527 5.585279 -0.200110
0.60146 11.30949 11.92914 2.866177 0.387685 -0.114849
4.67854 13.56101 16.07553 -0.593187 -0.527644 -0.162715
2.13786 15.33100 9.61985 -2.161450 5.095866 1.211843
8.74334 10.80689 4.57418 0.416777 -3.462425 1.957869
8.64878 2.42288 3.15546 -1.015096 -2.964845 -0.255327
7.56083 14.93722 6.50230 1.505139 -1.639645 1.564650
11.90696 0.96018 1.27621 0.227896 0.154941 -0.671314
12.57242 6.84248 4.66579 -9.256771 5.537996 -3.048342
13.56153 7.37013 10.08794 1.889302 -0.902615 -0.697784
13.63973 9.58582 11.43420 -2.587991 0.015203 -0.442416
2.01924 3.93789 15.50294 -0.738069 0.475648 0.263006
0.81438 8.56562 10.60445 0.651631 -0.001639 1.655371
8.29564 4.36764 7.21872 2.442771 -3.935644 -1.292706
6.30485 10.14663 16.65807 -1.926396 -4.425831 -1.241835
8.18232 16.17135 2.73158 -0.189033 -1.020608 -2.909976
7.96864 0.01440 4.89781 -0.476163 1.944591 2.256980
4.05443 7.06030 9.69079 -1.319638 -0.478018 -0.112028
1.29340 3.16081 11.80991 1.880896 -0.778632 -1.330376
7.42963 6.81137 13.34587 1.951256 -0.933056 0.926215
4.85953 9.23806 5.08776 -1.038710 -0.224976 0.872345
2.02651 9.37406 1.26336 -1.644556 -1.710843 0.528564
15.51137 6.31700 7.96634 0.510917 -1.386291 0.227688
1.59234 7.89373 7.67095 -0.825456 -1.128121 -0.349565
1.02168 10.77092 8.69911 -1.154111 0.886561 -1.247543
2.83727 13.68919 9.03418 2.725001 -6.937107 -3.362803
7.43229 10.75026 2.64580 -1.497722 -1.936822 -3.084922
7.04453 11.96679 0.19336 2.736866 5.706383 2.627186
9.76661 12.84130 4.73150 4.150637 5.919464 0.579612
8.09707 15.12232 16.16746 1.353294 -0.859297 0.605139
15.14536 13.10823 2.20009 0.179944 0.253108 -0.543228
5.33601 9.81043 9.84878 -0.316077 1.066359 0.795540
7.00472 12.79405 13.81498 -0.834181 -1.714789 -0.356513
12.12196 14.72898 2.61327 -0.718894 2.038681 0.828786
11.72534 1.29808 7.69752 0.645620 0.026468 -1.146357
0.10142 4.73932 13.15486 -3.173790 1.809173 1.776034
14.17247 6.67971 4.84071 14.169317 -0.786290 1.547308
15.29365 10.50392 12.57858 0.152727 0.676519 3.986794
12.78402 8.36163 16.47225 0.230006 0.440885 -0.047842
11.61804 12.89610 0.35693 0.250140 0.234492 0.558333
3.31187 5.41480 2.14780 0.324612 0.089973 -0.441706
1.68576 12.46003 2.13014 1.344240 -0.584845 -0.311727
4.61861 2.42330 16.81160 -0.233919 -0.125830 0.343040
2.22768 5.60445 3.51086 -0.284715 0.097052 0.376230
0.19531 11.68797 1.10284 0.245364 -1.079917 -1.080911
5.58543 3.02345 15.46434 0.121242 0.144214 -0.235069
6.11205 8.98431 4.67635 0.133408 0.367788 -0.511813
2.30074 10.08671 0.16479 -0.283087 0.893810 -0.036317
15.01218 7.43703 8.50332 0.293243 0.721966 -0.636914
2.43972 8.89199 7.40171 0.794753 -0.245831 0.097873
1.98490 10.45644 9.57484 0.765179 0.946963 -0.195588
3.97270 12.99180 9.15584 1.144819 -1.638119 -0.619371
6.92885 11.96794 2.89118 -0.666034 0.141284 0.162323
7.28539 12.54113 1.37560 1.055325 2.410605 -0.010179
8.50338 13.24066 4.54085 -0.151957 -0.083345 0.337346
7.00164 15.72748 15.68697 -0.315220 -0.889934 -0.435626
14.40590 12.31367 2.98394 -0.824519 0.333917 0.197262
5.90869 10.03630 8.65956 0.927157 -0.117473 -0.069489
6.92683 13.96838 13.17207 0.289244 0.407818 0.488847
11.94292 13.48112 3.06032 0.673408 -0.288626 -0.100115
10.63971 1.07762 8.44831 0.099272 -0.058505 0.818623
0.37491 5.83579 12.43331 -0.593283 0.355558 -0.197879
13.52398 5.52254 5.09364 3.888787 -2.713348 2.027363
16.00513 10.24789 11.47438 0.329339 -0.469943 0.536243
11.46500 8.13755 16.38181 -0.423416 -0.568480 0.627145
11.70367 11.55862 0.29248 0.421355 -0.316348 -0.764625
6.98372 4.07362 6.76202 -2.274055 0.143877 -0.817521
6.09267 3.76275 8.25274 0.988812 2.382706 0.795683
5.54792 3.08303 6.68583 0.009335 1.844840 -2.967559
16.89992 11.43712 12.74883 0.824750 0.958338 -0.037224
1.37223 12.07881 11.98825 0.354110 0.376721 -0.038912
0.07591 11.39579 10.98030 0.045456 0.415213 -0.224688
5.71579 13.50522 15.74881 -0.315138 0.205953 -0.072685
4.32367 14.58691 15.99371 -0.262581 0.245224 -0.085128
4.60793 13.23381 0.11532 -0.079700 0.030762 0.146135
1.47431 14.57636 9.19715 -2.431197 1.445376 0.631185
2.50338 15.98143 8.82697 0.146630 0.495082 -0.171190
2.98108 14.84574 10.11153 0.388771 2.166947 2.486411
7.85685 10.26818 4.24789 -0.058105 -0.991449 1.527687
8.47483 11.49374 5.37600 -1.066406 -1.343489 0.159677
9.15682 11.37175 3.73712 -0.248897 -1.283774 -0.207894
9.56273 2.40995 3.74109 0.140019 -0.649474 -0.877317
8.81320 1.89194 2.22348 0.789503 -0.372610 0.332110
8.36899 3.44597 2.94904 1.180958 0.105742 0.471570
6.91808 15.52625 7.15418 -0.987636 0.204338 0.896148
7.34461 14.10724 5.83102 -0.559710 -0.961220 -0.094372
6.96702 15.45712 5.75526 -0.529343 0.645968 -0.650114
12.58690 1.13374 2.11199 0.163488 0.021361 0.120642
10.90277 1.27736 1.55333 -0.176611 0.129353 0.021931
11.89899 16.89938 1.02911 -0.052227 -0.288498 -0.185620
13.04045 6.10943 3.99942 -3.597456 -0.566181 -2.802004
12.93938 6.72146 5.69108 -3.492591 0.804790 2.203558
11.49383 6.69348 4.65376 -1.129416 -0.622280 0.308586
14.09546 8.31046 9.95202 0.283663 -0.629361 -0.556352
12.94138 7.42717 10.97909 -0.549272 -0.532924 -0.362243
14.27793 6.55703 10.19372 0.164189 -0.205196 0.313925
13.44588 10.08353 12.38637 -1.419607 -0.119298 -0.427522
13.77060 8.52120 11.60306 0.255239 0.707849 0.912170
14.54460 9.99603 10.98940 -1.191780 -0.282685 -1.478002
2.26141 4.18779 14.46702 -0.578293 -0.201756 0.281212
2.91230 3.56860 16.00476 -0.231997 0.078092 0.040178
1.24819 3.17074 15.51899 -0.535392 0.171744 -0.159567
1.34940 7.61577 10.60273 -0.183868 -0.241155 -0.026320
16.74378 8.37876 10.70457 -0.246562 -0.148805 0.018377
1.00465 9.08875 9.66826 -0.264297 -0.881427 0.304180
7.89968 5.14876 6.55420 -0.947942 -1.367811 -4.299304
7.72087 4.34500 8.15230 -0.906258 -3.419784 1.247583
9.35376 4.56282 7.43508 3.330488 -3.514586 -1.427473
5.71617 11.04317 16.44583 -1.031596 -1.530031 -0.889423
7.35914 10.35345 16.47884 0.266704 -1.710943 -0.647158
5.97663 9.33702 16.01000 -0.258783 -0.496334 -0.311293
8.71609 15.96144 1.80406 0.039717 -0.222832 -0.442624
8.63977 0.02573 3.22401 0.251415 -0.487521 -1.307900
8.23627 15.30032 3.38550 0.430762 -0.231988 -0.375815
9.03124 16.92932 4.66668 0.106468 -0.151745 0.907270
7.43980 16.14969 4.50297 -0.062475 0.468055 0.603357
7.83732 0.05994 5.97930 0.178486 0.263836 0.045041
4.83104 6.30656 9.81352 -0.337237 0.044184 0.347138
4.46398 7.92383 9.17096 -0.337215 -0.242279 -0.048071
3.68789 7.36596 10.67386 -0.052411 0.044961 0.155302
1.43346 2.09486 11.64241 0.400698 -0.022498 0.049050
1.55022 3.40176 12.84342 0.552874 -0.646456 -0.396603
0.25274 3.42543 11.62349 0.362861 -0.623879 -0.681501
6.56223 6.89479 14.00100 0.469391 -0.107198 -0.033637
7.38278 7.57841 12.57523 1.133240 -0.625339 0.274503
7.43807 5.82847 12.87758 0.166820 -0.012331 0.090019
-----------------------------------------------------------------------------------
total drift: 0.035918 0.018040 -0.068837
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1377764016 eV
energy without entropy= -1798.0660991922 energy(sigma->0) = -1798.11388400
d Force = 0.1633522E-02[ 0.159E-02, 0.167E-02] d Energy = 0.1634419E-02-0.897E-06
d Force =-0.1179532E+00[-0.118E+00,-0.118E+00] d Ewald =-0.1179531E+00-0.109E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------------
Iteration 6( 1) number of electron 1312.0000304 magnetization
--------------------------------------------
Iteration 6( 2) number of electron 1312.0000305 magnetization
--------------------------------------------
Iteration 6( 3) number of electron 1312.0000304 magnetization
--------------------------------------------
Iteration 6( 4) number of electron 1312.0000304 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.6335897 -504.1861495 -538.4965040 -6.6658165 -3.6849245 42.0871891
in kB -172.7186913 -164.4200323 -175.6089743 -2.1737879 -1.2016899 13.7250438
external PRESSURE = -170.9158993 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.69 kB
total pressure = -168.23 kB
Total+kin. -169.861 -161.940 -172.878 -2.275 -1.061 13.642
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12275 1.34799 16.78322 0.228716 -0.781636 0.055111
4.14104 1.63388 6.54718 -2.398203 -0.999901 -1.521124
1.38334 3.75084 1.97381 -1.273665 -0.296952 -0.786866
4.16070 4.05698 4.14052 0.726846 0.492836 1.219401
1.77566 1.76739 8.61118 0.037015 0.981686 0.089930
4.09520 1.03255 14.66235 -1.010973 -0.751601 -1.370598
2.40337 4.13535 10.64731 0.624328 0.712925 -1.451380
4.58591 3.98253 13.03909 0.195350 -0.108553 -0.480058
1.39450 5.48137 16.38179 -1.150022 1.166747 0.865224
4.99305 5.44864 6.84817 -2.338390 1.179888 -1.028835
0.98040 10.59566 2.66150 -0.681518 -0.168148 2.087869
3.99198 10.73189 3.83713 -1.060615 1.034311 -1.732754
2.62854 6.34140 8.69244 0.741926 -2.161313 -0.149194
3.99672 6.59329 15.27584 -0.707362 0.497017 0.588725
1.40516 9.62231 12.04968 0.987426 -0.709304 1.656822
4.21177 9.19748 13.33631 -0.201841 0.296653 -0.394027
1.24595 13.26485 0.27552 -0.170266 1.138269 -0.976045
4.00517 13.26014 5.88614 -1.326131 -0.471373 -0.268861
1.53015 15.85498 2.12914 -0.370308 0.259449 -0.165773
4.11247 16.17676 4.30166 -0.407397 0.021438 -0.345424
1.48518 12.63317 7.78012 -0.662468 -0.343044 -3.421198
3.62568 12.44335 15.00084 -1.411258 -0.656607 -1.222296
1.20197 16.34176 10.87317 -2.594013 2.391724 2.592262
3.84202 15.28888 12.83069 -0.730921 -0.064816 0.289823
6.88471 1.21073 16.74542 0.742298 -0.795031 0.245230
8.16591 2.78816 6.41127 1.576157 -5.014877 -1.820262
7.01150 3.81540 2.00685 -0.911928 0.458687 -1.189697
10.06306 4.15631 4.24988 0.504303 -0.160570 -0.446639
6.65586 1.48842 8.76897 0.987336 -1.344973 1.532714
9.64694 1.55551 14.56515 0.112103 0.189863 -0.442555
7.19078 3.98378 11.03290 0.157900 -0.595353 0.451739
9.97338 4.17314 12.53014 0.341342 0.308987 0.163833
6.73048 6.66201 0.02228 0.713993 -0.216409 0.565778
9.77795 6.66982 6.79619 2.143208 3.154317 -0.344853
6.06020 9.65106 1.45247 -2.346964 -1.724428 0.457598
10.02448 9.58454 5.20148 0.883388 -0.442976 0.607648
7.09412 6.38461 8.91845 -1.918957 1.822444 1.655418
8.99563 7.03293 14.35295 1.926278 -0.037031 0.713429
6.78086 9.00892 11.19459 2.284236 0.018563 0.536061
9.73727 10.00542 12.46152 0.215438 -0.333351 -0.576872
8.04815 13.04994 15.66140 2.303528 0.808445 -0.709613
10.01666 12.21325 6.75248 0.555557 -0.216191 3.138945
6.38078 16.55821 2.34494 -1.694524 0.321138 -1.270039
7.27835 1.58315 4.11580 -2.054394 0.281965 0.104548
7.09829 13.62213 7.76425 0.355185 -1.863804 1.897355
10.46065 13.16609 13.94646 0.177315 -0.191133 0.122471
6.57403 15.68904 10.39023 0.683611 -0.858072 -0.614178
9.59721 15.92468 12.30374 0.353231 -0.367772 -0.012066
12.48560 1.94907 16.78569 0.774224 1.036807 -1.346952
16.02052 1.44076 6.62013 0.317264 -0.052010 0.272346
12.97640 4.37234 2.17480 -0.644934 -0.500335 -1.650685
15.86458 3.84036 4.27067 1.244797 -0.249914 0.266213
13.43603 1.47425 8.95542 1.447687 0.193684 2.362708
15.24573 1.38240 14.76593 -0.655458 -0.629004 0.048150
12.79740 4.41762 10.67482 -0.585035 0.498145 -0.173650
14.98775 4.46028 13.25700 -2.491405 0.691505 0.140477
13.58222 7.25854 1.11279 0.750173 -0.907506 1.186190
15.95296 6.64271 5.90384 4.271812 0.626058 0.222404
12.95456 8.57483 4.04935 0.206587 4.467056 -2.233699
15.86850 9.80868 4.92593 0.742481 -0.380941 -0.881757
12.47770 7.04971 8.60028 -4.211751 2.314823 2.305058
15.50874 6.68188 15.65690 -0.367945 -0.360713 0.122888
12.18855 9.87357 10.27148 -2.368126 0.430649 -2.904258
16.30813 9.71021 14.27420 2.255475 -1.359000 2.335515
13.00855 13.74395 15.99375 1.365491 0.141681 -1.342617
15.55848 12.87440 6.47782 0.172688 0.560222 -0.098259
14.09656 14.92684 1.84526 0.469595 0.822416 -0.659884
16.04946 15.64214 4.31022 0.079174 -0.235345 -1.019309
12.71834 12.95688 8.66844 -0.841387 0.002432 0.431081
15.96523 12.86059 15.13417 0.141769 -0.334783 0.193256
12.74021 15.72584 10.85536 0.406120 0.511449 0.194028
15.55599 15.38813 12.81979 0.340803 -0.136506 -0.915848
0.33885 16.97255 1.02001 3.847483 0.467099 -0.109371
3.19037 2.99329 5.50672 3.833584 -1.058899 -0.584581
2.26938 2.51017 0.80458 -4.078337 -0.323290 0.855320
4.97422 5.58838 4.98450 -1.441781 -2.756642 2.090288
5.57153 2.97888 3.18964 -1.214502 7.332381 -0.531886
2.81592 0.57637 7.54561 0.173208 4.104276 0.356795
0.40261 2.60530 7.46724 0.031836 -3.927761 0.592577
0.92425 1.10485 10.22096 2.012987 -2.563123 -2.786918
3.98520 2.09422 12.97692 1.376006 1.930627 3.184149
3.04268 3.05681 9.23333 -3.846129 -0.942828 1.423796
4.06698 4.67500 14.77847 3.113095 3.348131 -3.390376
6.50044 4.10835 12.84623 -2.882277 -0.755507 -3.216911
3.81221 4.97918 11.62214 -0.778254 -3.887415 1.424622
2.18630 0.50107 15.29124 1.332328 2.528966 1.924207
16.52922 2.37338 15.99563 0.211043 -3.937858 -0.875124
0.41820 4.96679 0.90735 3.923068 -1.182450 -0.738553
4.82067 12.46469 4.29807 -3.027015 -1.159051 2.236527
4.25499 10.16605 1.98384 3.600698 0.770410 2.677130
2.09031 10.81288 4.21080 1.874481 -0.923215 -3.896772
3.25396 5.10560 7.45432 2.485183 3.302271 0.849137
1.46287 5.48428 9.85314 3.730883 -0.996769 -0.730638
3.09655 7.77665 14.06916 4.645445 -0.004642 1.122860
4.71884 10.70467 14.64892 -3.456973 -0.113095 -2.366595
5.84367 8.25570 12.70594 -3.563710 4.947552 -2.066815
3.28372 9.88658 11.90861 -1.458973 -2.073665 3.553982
2.91159 6.55826 16.80767 -0.229724 -1.752660 -3.903262
0.31048 6.41719 15.15288 -1.758838 -0.566236 4.567724
3.33368 15.05006 5.61039 3.156902 -1.128224 -2.277865
2.44477 14.65974 0.89742 -3.862962 -0.282723 1.305239
5.14431 0.52761 5.29222 -4.351533 -0.995455 1.244344
5.27692 15.27727 3.15702 -0.449500 3.868982 1.066914
2.75056 0.02206 3.16679 0.420402 -3.884698 0.243190
2.36598 12.28140 6.13058 1.940695 2.994699 2.841179
16.84373 13.65258 7.62826 1.086030 -3.337550 -1.783571
3.09776 13.44570 13.37598 2.170587 1.368175 1.678212
4.91954 16.27181 14.18195 -3.651186 1.344794 -1.800401
4.85777 14.87251 11.13407 1.009716 2.142451 1.797836
2.21608 16.42592 12.54550 1.307798 -2.330723 -2.619114
2.05407 11.95621 16.03861 2.236565 3.615568 0.375743
16.69908 14.04238 16.42583 1.651923 -3.963152 -1.200553
6.17041 16.62568 0.52778 1.203553 3.178169 1.935802
9.57051 2.59851 5.25236 -0.760420 2.948122 4.496405
7.90409 2.31014 1.10275 -5.089398 0.354437 -4.355550
10.91135 5.49903 5.58594 -3.814628 -0.935915 0.445578
11.54555 3.33379 3.09821 0.828262 3.613066 0.260636
8.43185 4.95530 3.11856 0.204378 0.204622 0.235950
8.18116 1.42915 7.68342 -3.118994 2.428491 0.148316
5.29310 2.55230 7.90658 -2.241305 -10.061455 3.178465
5.97969 16.74923 8.91455 2.416688 1.455380 2.424035
8.83452 2.86620 13.42242 4.009455 -0.012441 0.478375
7.18236 2.09260 10.55808 -1.118112 2.866615 -2.573323
10.41165 5.74757 13.71932 -2.992051 -0.708655 -1.057587
11.66763 3.31692 11.87486 -1.198317 3.748504 -0.905037
8.97427 4.71138 11.02227 -2.114305 -2.627918 2.849844
8.15126 0.51728 15.38332 0.552901 3.940354 0.912952
6.13553 4.84371 0.50363 2.490148 2.197777 1.335504
8.96511 7.97019 5.66761 3.718311 0.326331 1.321765
6.46035 7.75411 1.65054 -0.191795 1.253542 -3.402154
10.80289 10.47059 6.67891 -2.702234 1.718272 -2.281851
11.26832 9.37686 3.69832 1.115726 -1.145632 3.726222
8.49072 5.58506 7.81357 2.044939 15.971649 7.835792
5.79435 7.01283 7.71834 1.566859 -3.676713 0.016810
6.15072 4.99677 9.86534 4.141929 -0.080491 1.223958
9.69515 8.95413 14.20371 -0.908697 -1.359398 -2.542245
7.89336 7.69683 10.21107 -3.554299 -0.129308 -0.642013
10.88424 11.70024 12.64602 -2.839494 -0.343511 2.380153
10.60161 9.00661 11.05678 0.989685 3.914125 1.701059
7.92079 10.46673 11.86916 1.457562 -3.936410 -0.084333
8.62311 6.65959 16.34406 -2.919516 0.803681 -1.820712
5.69544 7.36236 15.61248 -2.089134 -3.111971 2.197148
6.70613 2.66518 5.42507 4.324843 -2.558594 -1.629658
5.94993 1.16333 3.01670 3.092209 -6.604605 -0.817262
8.21170 12.03317 7.52574 1.075374 3.252944 -0.865380
5.12771 13.11476 7.61418 1.505471 0.626370 -2.591922
9.08546 14.31969 13.26481 4.359496 1.407061 -1.113191
7.57074 14.23807 9.59993 -3.129394 1.619551 -1.684542
10.64544 0.23700 13.46521 -4.011041 0.195415 0.018723
10.75470 15.38054 10.78504 1.604326 1.718847 3.142193
7.80302 16.73594 11.66726 0.820064 -3.552755 -1.209816
9.77734 12.42698 15.47483 -2.117707 2.143860 -3.046653
14.90764 2.59743 5.49021 3.814402 0.306376 -0.276697
13.57860 3.44497 0.50119 -3.145173 -0.854114 1.847899
16.95286 5.11361 5.28193 -3.612187 -0.036100 -0.942821
0.09725 2.80153 3.13164 -0.177755 3.884016 0.056377
14.55326 4.96958 3.28108 -0.706801 -4.048809 -1.105011
14.97032 0.54860 8.07325 -0.826044 3.703427 -1.430649
13.04437 0.66514 10.66673 0.491901 -2.347466 -2.960613
14.61955 2.52101 13.25601 2.077453 1.750456 3.002908
13.78382 3.38444 9.24419 -2.242153 -1.812639 2.362305
14.32198 5.37231 14.80207 3.311572 0.838574 -1.122337
14.16833 5.34839 11.70803 -1.122609 -4.187364 1.313011
13.60699 0.73099 15.68673 1.388387 3.979724 0.066768
10.82383 2.62820 15.85514 0.693670 -3.257574 -1.168411
12.24530 6.00065 1.65931 4.119373 -0.816817 0.536651
16.88707 8.34874 5.73928 -4.071444 0.308196 -1.718278
14.02880 8.51029 2.47845 -3.330806 -2.492243 0.637627
16.59086 11.56500 5.45292 -3.741591 -0.937823 1.423737
16.26159 9.74038 3.08654 2.522120 1.910976 3.223163
13.95545 9.61326 5.33136 1.532336 -1.453988 -3.273508
10.73739 7.61813 8.16210 -0.459724 -3.572156 -3.674411
11.62374 5.78058 9.82069 3.126878 -2.709141 -0.037923
15.01816 8.53861 15.24257 4.065303 -1.102480 -1.483096
12.60480 9.01778 8.59222 -0.845357 0.940282 3.120792
16.92907 11.19714 15.33800 -3.846171 0.298234 -2.390970
0.84192 8.80392 13.65745 -2.171024 3.265309 -1.356124
15.21577 6.41560 0.52439 -2.785619 2.506679 -2.337803
14.83898 14.34449 5.32071 3.510245 -0.617553 0.623719
13.96775 15.20478 16.90872 -1.584879 -2.805171 1.348554
16.95640 0.05411 5.49102 -3.515839 0.037537 0.072548
0.48693 14.73394 3.40141 -0.429166 4.139106 -0.507491
14.99670 16.36618 2.84338 0.301067 -3.504522 0.996635
14.05198 11.92897 7.52113 0.585203 3.718973 0.080103
11.17350 13.55120 7.62374 0.778656 -3.922627 0.179477
11.94370 11.85158 10.14528 2.190040 -1.204815 -3.066594
16.20148 13.57445 13.32488 -1.749937 2.201352 2.862420
13.64010 14.61819 9.42629 -3.523063 -1.045116 1.163080
16.27705 16.78311 14.09340 -3.400355 0.464378 -1.036717
16.35213 15.63986 11.05868 1.871410 0.737005 3.520080
13.54100 15.31429 12.64596 2.487808 0.990884 -3.233528
14.17336 12.38955 15.47938 1.821866 3.632730 0.024661
12.03410 14.28426 14.40069 -1.347403 -3.114001 2.067434
2.77294 4.86991 2.91918 -0.021995 -2.330954 0.404768
0.63644 12.32537 1.86304 0.675212 0.664155 -0.263614
5.25366 2.12207 15.97847 0.683258 -2.274980 -0.639576
6.01707 3.93745 7.17849 -2.617905 5.584217 -0.203718
0.60151 11.30951 11.92914 2.874784 0.385759 -0.118529
4.67850 13.56100 16.07544 -0.587166 -0.524574 -0.161273
2.13786 15.33103 9.61986 -2.157973 5.098890 1.212009
8.74338 10.80684 4.57422 0.421550 -3.461987 1.949233
8.64882 2.42284 3.15539 -1.011909 -2.966683 -0.255122
7.56083 14.93719 6.50227 1.509987 -1.645660 1.558570
11.90699 0.96019 1.27620 0.237784 0.153810 -0.670671
12.57236 6.84238 4.66576 -9.265054 5.537000 -3.049110
13.56153 7.37011 10.08800 1.880344 -0.903581 -0.697433
13.63974 9.58578 11.43417 -2.592618 0.023741 -0.432397
2.01924 3.93786 15.50286 -0.737293 0.481029 0.261911
0.81433 8.56563 10.60448 0.654662 -0.001465 1.650333
8.29567 4.36765 7.21873 2.447688 -3.934109 -1.294761
6.30489 10.14658 16.65807 -1.933943 -4.414645 -1.240877
8.18232 16.17143 2.73160 -0.188807 -1.020457 -2.912163
7.96864 0.01427 4.89787 -0.482714 1.945345 2.253402
4.05449 7.06026 9.69085 -1.323405 -0.475076 -0.113441
1.29348 3.16086 11.80985 1.882556 -0.779608 -1.324525
7.42955 6.81130 13.34589 1.949072 -0.921965 0.929041
4.85960 9.23806 5.08770 -1.042778 -0.224086 0.873994
2.02655 9.37404 1.26343 -1.645178 -1.710774 0.529162
15.51135 6.31697 7.96635 0.508870 -1.380490 0.230605
1.59234 7.89373 7.67094 -0.826280 -1.129422 -0.348995
1.02165 10.77090 8.69909 -1.149285 0.886295 -1.243458
2.83732 13.68920 9.03417 2.726269 -6.936362 -3.361593
7.43230 10.75029 2.64582 -1.499011 -1.932183 -3.083730
7.04452 11.96679 0.19333 2.733606 5.702087 2.621293
9.76661 12.84128 4.73153 4.152456 5.919512 0.580785
8.09705 15.12236 16.16746 1.353640 -0.860117 0.605177
15.14533 13.10823 2.20001 0.184742 0.256754 -0.547761
5.33596 9.81041 9.84880 -0.316065 1.066330 0.795428
7.00477 12.79403 13.81501 -0.834007 -1.718880 -0.355322
12.12193 14.72899 2.61324 -0.718064 2.040519 0.828296
11.72534 1.29813 7.69751 0.647459 0.026977 -1.147983
0.10142 4.73936 13.15487 -3.171791 1.806511 1.776349
14.17249 6.67970 4.84072 14.178197 -0.779988 1.551234
15.29371 10.50393 12.57859 0.148989 0.678919 3.989716
12.78404 8.36159 16.47226 0.235643 0.441991 -0.047644
11.61809 12.89612 0.35691 0.250113 0.235105 0.557895
3.31156 5.41495 2.14786 0.327841 0.091490 -0.445008
1.68578 12.46004 2.13003 1.347986 -0.584740 -0.310495
4.61862 2.42320 16.81176 -0.232333 -0.126336 0.340420
2.22766 5.60433 3.51073 -0.286830 0.099287 0.379280
0.19580 11.68783 1.10295 0.243416 -1.082590 -1.084765
5.58533 3.02338 15.46433 0.121941 0.146354 -0.235871
6.11191 8.98427 4.67626 0.137606 0.367049 -0.513358
2.30056 10.08676 0.16492 -0.282732 0.894102 -0.037412
15.01219 7.43724 8.50351 0.295732 0.716107 -0.639280
2.43967 8.89195 7.40174 0.795963 -0.244317 0.097495
1.98517 10.45649 9.57486 0.760828 0.947873 -0.199220
3.97272 12.99173 9.15572 1.144512 -1.638594 -0.619565
6.92887 11.96820 2.89106 -0.664344 0.137062 0.161659
7.28525 12.54098 1.37536 1.056673 2.413221 -0.004732
8.50345 13.24062 4.54078 -0.153631 -0.082778 0.337374
7.00154 15.72730 15.68699 -0.316030 -0.889138 -0.435791
14.40621 12.31365 2.98370 -0.828569 0.330049 0.201471
5.90852 10.03634 8.65952 0.927123 -0.117537 -0.069196
6.92644 13.96808 13.17192 0.289349 0.411422 0.487565
11.94291 13.48119 3.06025 0.673181 -0.290278 -0.099592
10.63977 1.07731 8.44813 0.097544 -0.059100 0.820109
0.37466 5.83582 12.43330 -0.592688 0.356686 -0.198874
13.52383 5.52273 5.09369 3.890055 -2.715657 2.030101
16.00511 10.24802 11.47459 0.332130 -0.471387 0.531418
11.46528 8.13735 16.38162 -0.428849 -0.569596 0.626878
11.70387 11.55869 0.29242 0.421316 -0.317131 -0.764692
6.98376 4.07352 6.76182 -2.275523 0.144874 -0.815932
6.09224 3.76279 8.25263 0.990048 2.383669 0.797788
5.54794 3.08307 6.68583 0.009385 1.845569 -2.965893
16.90046 11.43723 12.74872 0.816008 0.959360 -0.027648
1.37234 12.07875 11.98814 0.355128 0.377197 -0.038837
0.07590 11.39595 10.98057 0.042899 0.415309 -0.230290
5.71600 13.50527 15.74882 -0.321941 0.206784 -0.071336
4.32353 14.58700 15.99398 -0.261142 0.241927 -0.085540
4.60796 13.23364 0.11524 -0.079699 0.031018 0.144907
1.47454 14.57638 9.19707 -2.434223 1.444184 0.630119
2.50347 15.98162 8.82705 0.145773 0.493299 -0.169949
2.98109 14.84594 10.11167 0.388514 2.165523 2.484865
7.85685 10.26834 4.24799 -0.060663 -0.993115 1.525869
8.47494 11.49364 5.37572 -1.068386 -1.338102 0.167032
9.15691 11.37200 3.73722 -0.250272 -1.287410 -0.206492
9.56276 2.40988 3.74125 0.137950 -0.650946 -0.878927
8.81316 1.89168 2.22337 0.789287 -0.369449 0.335469
8.36929 3.44607 2.94934 1.178018 0.105974 0.468521
6.91826 15.52608 7.15396 -0.992661 0.209829 0.902418
7.34468 14.10707 5.83112 -0.558890 -0.960105 -0.094132
6.96700 15.45706 5.75522 -0.529398 0.645073 -0.650406
12.58712 1.13372 2.11203 0.160103 0.020695 0.117137
10.90304 1.27751 1.55309 -0.183481 0.131015 0.024886
11.89901 16.89939 1.02907 -0.052482 -0.288413 -0.185459
13.04068 6.10925 3.99947 -3.600080 -0.562908 -2.800504
12.93939 6.72164 5.69106 -3.494869 0.806413 2.199365
11.49372 6.69351 4.65389 -1.125420 -0.621739 0.305446
14.09532 8.31028 9.95213 0.287241 -0.623536 -0.557340
12.94128 7.42722 10.97909 -0.549181 -0.532715 -0.362343
14.27769 6.55706 10.19382 0.168297 -0.209263 0.314282
13.44574 10.08363 12.38659 -1.417422 -0.122854 -0.434415
13.77083 8.52143 11.60313 0.255125 0.700283 0.912862
14.54446 9.99603 10.98957 -1.186733 -0.279961 -1.480969
2.26138 4.18798 14.46694 -0.578187 -0.202657 0.282640
2.91218 3.56872 16.00483 -0.229303 0.076986 0.040370
1.24833 3.17078 15.51895 -0.538716 0.168550 -0.159873
1.34952 7.61584 10.60235 -0.184730 -0.240688 -0.024518
16.74377 8.37864 10.70446 -0.247336 -0.148923 0.018394
1.00475 9.08872 9.66817 -0.265680 -0.881623 0.307055
7.89951 5.14879 6.55417 -0.946953 -1.369441 -4.297258
7.72079 4.34472 8.15219 -0.905242 -3.418332 1.248028
9.35406 4.56299 7.43496 3.323567 -3.514496 -1.428579
5.71583 11.04330 16.44564 -1.024191 -1.538859 -0.886145
7.35910 10.35352 16.47868 0.267592 -1.711270 -0.647534
5.97652 9.33688 16.01031 -0.258792 -0.497784 -0.313514
8.71615 15.96153 1.80412 0.039472 -0.223162 -0.443011
8.63995 0.02566 3.22399 0.251225 -0.485767 -1.306424
8.23619 15.30042 3.38544 0.431169 -0.233993 -0.374542
9.03113 16.92927 4.66684 0.110544 -0.152804 0.905971
7.43963 16.14962 4.50289 -0.060997 0.469941 0.604642
7.83718 0.05990 5.97925 0.178205 0.263632 0.048083
4.83103 6.30666 9.81352 -0.334358 0.040779 0.347785
4.46398 7.92365 9.17072 -0.337470 -0.241676 -0.046413
3.68780 7.36583 10.67391 -0.051441 0.045803 0.154465
1.43338 2.09483 11.64258 0.399976 -0.021781 0.047960
1.55057 3.40156 12.84348 0.550900 -0.645294 -0.399311
0.25288 3.42562 11.62351 0.360710 -0.623615 -0.681525
6.56219 6.89482 14.00127 0.471926 -0.106570 -0.037571
7.38308 7.57817 12.57488 1.131584 -0.626771 0.277860
7.43798 5.82868 12.87770 0.166705 -0.021586 0.086805
-----------------------------------------------------------------------------------
total drift: 0.034495 0.019360 -0.068170
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1397789191 eV
energy without entropy= -1798.0682324042 energy(sigma->0) = -1798.11593008
d Force = 0.2001885E-02[ 0.196E-02, 0.204E-02] d Energy = 0.2002518E-02-0.633E-06
d Force =-0.1172006E+00[-0.117E+00,-0.117E+00] d Ewald =-0.1172002E+00-0.448E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------------
Iteration 7( 1) number of electron 1312.0000304 magnetization
--------------------------------------------
Iteration 7( 2) number of electron 1312.0000304 magnetization
--------------------------------------------
Iteration 7( 3) number of electron 1312.0000304 magnetization
--------------------------------------------
Iteration 7( 4) number of electron 1312.0000304 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.5787569 -504.1345176 -538.4679908 -6.6550809 -3.6745283 42.0785784
in kB -172.7008098 -164.4031947 -175.5996759 -2.1702869 -1.1982996 13.7222358
external PRESSURE = -170.9012268 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.69 kB
total pressure = -168.21 kB
Total+kin. -169.844 -161.921 -172.869 -2.273 -1.057 13.640
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12276 1.34793 16.78324 0.228392 -0.780798 0.054986
4.14102 1.63387 6.54720 -2.397454 -0.999751 -1.520894
1.38330 3.75081 1.97381 -1.273059 -0.296971 -0.786289
4.16068 4.05698 4.14048 0.728191 0.492495 1.219685
1.77566 1.76739 8.61123 0.036444 0.981461 0.089766
4.09516 1.03255 14.66236 -1.010553 -0.751695 -1.370502
2.40337 4.13531 10.64731 0.625281 0.714583 -1.452534
4.58584 3.98255 13.03904 0.196022 -0.108394 -0.479648
1.39452 5.48135 16.38183 -1.150219 1.166271 0.864183
4.99308 5.44861 6.84814 -2.339252 1.181195 -1.029282
0.98039 10.59568 2.66149 -0.681295 -0.167959 2.089013
3.99201 10.73191 3.83715 -1.061255 1.034242 -1.733304
2.62856 6.34145 8.69245 0.741902 -2.162894 -0.149130
3.99674 6.59331 15.27584 -0.707752 0.495826 0.588361
1.40510 9.62228 12.04964 0.988497 -0.708991 1.657350
4.21178 9.19744 13.33634 -0.202268 0.296987 -0.395605
1.24593 13.26484 0.27551 -0.170268 1.138693 -0.976243
4.00521 13.26013 5.88611 -1.326537 -0.471614 -0.268531
1.53012 15.85498 2.12911 -0.370044 0.259244 -0.165414
4.11240 16.17674 4.30165 -0.406912 0.021759 -0.345686
1.48521 12.63317 7.78009 -0.662033 -0.343089 -3.420258
3.62574 12.44339 15.00085 -1.412492 -0.657806 -1.223625
1.20200 16.34175 10.87316 -2.595139 2.392051 2.591813
3.84197 15.28894 12.83072 -0.730403 -0.065144 0.289511
6.88465 1.21074 16.74543 0.743041 -0.795533 0.244781
8.16590 2.78815 6.41124 1.577799 -5.014414 -1.818243
7.01151 3.81537 2.00683 -0.910464 0.458520 -1.188646
10.06301 4.15631 4.24986 0.504904 -0.159678 -0.446810
6.65580 1.48842 8.76901 0.987867 -1.344735 1.531999
9.64691 1.55555 14.56515 0.111679 0.189227 -0.442414
7.19077 3.98380 11.03291 0.157502 -0.595598 0.451871
9.97341 4.17313 12.53013 0.341145 0.309102 0.163736
6.73048 6.66202 0.02228 0.713832 -0.217079 0.566099
9.77793 6.66985 6.79619 2.142380 3.153328 -0.344898
6.06019 9.65105 1.45250 -2.345623 -1.723193 0.457204
10.02445 9.58454 5.20153 0.883873 -0.442795 0.606467
7.09413 6.38461 8.91851 -1.919543 1.821082 1.654357
8.99557 7.03292 14.35298 1.926951 -0.037022 0.713743
6.78085 9.00891 11.19458 2.283643 0.019087 0.536337
9.73729 10.00539 12.46147 0.215135 -0.333066 -0.576623
8.04814 13.04993 15.66146 2.304220 0.809924 -0.709703
10.01666 12.21327 6.75256 0.554899 -0.216172 3.136931
6.38077 16.55821 2.34495 -1.693947 0.321779 -1.270367
7.27837 1.58317 4.11581 -2.054284 0.280220 0.104264
7.09826 13.62207 7.76425 0.354843 -1.863605 1.897066
10.46069 13.16614 13.94640 0.177116 -0.191207 0.123619
6.57407 15.68909 10.39022 0.683715 -0.858111 -0.613275
9.59718 15.92465 12.30376 0.353573 -0.367695 -0.012064
12.48560 1.94907 16.78567 0.774854 1.036629 -1.347027
16.02055 1.44074 6.62010 0.316921 -0.052297 0.272423
12.97637 4.37233 2.17478 -0.645515 -0.500315 -1.650275
15.86457 3.84035 4.27069 1.244200 -0.251174 0.265954
13.43605 1.47422 8.95537 1.447099 0.193613 2.362742
15.24573 1.38239 14.76589 -0.655536 -0.628465 0.048147
12.79740 4.41767 10.67481 -0.585202 0.497659 -0.174365
14.98774 4.46025 13.25700 -2.490682 0.691753 0.140847
13.58227 7.25857 1.11281 0.749453 -0.907523 1.186158
15.95297 6.64276 5.90387 4.274683 0.628438 0.227730
12.95457 8.57485 4.04942 0.203171 4.469802 -2.237737
15.86855 9.80863 4.92595 0.741940 -0.380313 -0.882530
12.47765 7.04974 8.60025 -4.210909 2.315277 2.306693
15.50877 6.68189 15.65687 -0.368147 -0.360566 0.123421
12.18855 9.87359 10.27147 -2.367487 0.430075 -2.904101
16.30817 9.71021 14.27417 2.255129 -1.358556 2.335175
13.00855 13.74393 15.99374 1.365031 0.141480 -1.341727
15.55849 12.87436 6.47781 0.172881 0.560780 -0.098076
14.09660 14.92683 1.84523 0.468130 0.822491 -0.659531
16.04948 15.64213 4.31027 0.078857 -0.235430 -1.019998
12.71830 12.95689 8.66848 -0.840296 0.002689 0.430837
15.96520 12.86057 15.13416 0.142214 -0.335044 0.193645
12.74023 15.72582 10.85536 0.405946 0.511881 0.194436
15.55599 15.38813 12.81980 0.340788 -0.136212 -0.916551
0.33882 16.97255 1.02005 3.847545 0.466854 -0.109625
3.19039 2.99334 5.50675 3.833202 -1.059189 -0.584658
2.26934 2.51016 0.80452 -4.077872 -0.323589 0.855296
4.97422 5.58831 4.98450 -1.441900 -2.755979 2.089549
5.57147 2.97889 3.18969 -1.215655 7.332117 -0.530663
2.81593 0.57636 7.54559 0.173237 4.104606 0.356853
0.40262 2.60526 7.46730 0.032077 -3.927555 0.592397
0.92420 1.10483 10.22098 2.013549 -2.562661 -2.787222
3.98519 2.09420 12.97692 1.375703 1.930860 3.184043
3.04269 3.05680 9.23335 -3.846494 -0.942773 1.423837
4.06696 4.67508 14.77849 3.113025 3.348108 -3.390191
6.50041 4.10835 12.84623 -2.882190 -0.755351 -3.217050
3.81217 4.97921 11.62218 -0.778251 -3.887840 1.424458
2.18632 0.50104 15.29120 1.332493 2.528889 1.924190
16.52930 2.37339 15.99560 0.210786 -3.938164 -0.874910
0.41822 4.96680 0.90737 3.923078 -1.182621 -0.738304
4.82067 12.46474 4.29811 -3.026964 -1.158913 2.236710
4.25492 10.16610 1.98387 3.601066 0.770341 2.677123
2.09031 10.81290 4.21080 1.874592 -0.923298 -3.896594
3.25393 5.10561 7.45430 2.485630 3.302419 0.849243
1.46286 5.48430 9.85317 3.731737 -0.997432 -0.730779
3.09656 7.77667 14.06913 4.645714 -0.004541 1.123101
4.71888 10.70473 14.64898 -3.457274 -0.112739 -2.366622
5.84364 8.25576 12.70588 -3.562207 4.946321 -2.065961
3.28373 9.88661 11.90859 -1.459440 -2.074448 3.554806
2.91158 6.55821 16.80763 -0.229540 -1.752261 -3.902906
0.31050 6.41719 15.15294 -1.759048 -0.565994 4.567317
3.33370 15.05012 5.61040 3.156770 -1.128265 -2.278289
2.44483 14.65966 0.89742 -3.863350 -0.282223 1.305162
5.14429 0.52770 5.29221 -4.351606 -0.995547 1.244436
5.27695 15.27727 3.15697 -0.449652 3.869254 1.067147
2.75058 0.02202 3.16670 0.420234 -3.884547 0.243618
2.36593 12.28140 6.13059 1.941133 2.994926 2.840794
16.84370 13.65256 7.62827 1.085831 -3.337569 -1.784007
3.09773 13.44573 13.37598 2.170656 1.368256 1.678311
4.91958 16.27188 14.18191 -3.651728 1.344540 -1.800178
4.85779 14.87250 11.13412 1.009481 2.142675 1.797562
2.21606 16.42591 12.54547 1.308027 -2.330655 -2.618788
2.05408 11.95618 16.03864 2.236592 3.615793 0.375874
16.69912 14.04237 16.42584 1.651792 -3.963277 -1.200750
6.17042 16.62571 0.52772 1.203368 3.178055 1.936423
9.57047 2.59849 5.25241 -0.760390 2.947229 4.495639
7.90411 2.31016 1.10271 -5.089217 0.354189 -4.355241
10.91135 5.49904 5.58588 -3.813462 -0.934106 0.445454
11.54553 3.33377 3.09819 0.829249 3.613001 0.259732
8.43186 4.95530 3.11859 0.204448 0.202493 0.235874
8.18119 1.42918 7.68350 -3.119774 2.428813 0.147541
5.29313 2.55229 7.90658 -2.241792 -10.064035 3.178662
5.97971 16.74935 8.91451 2.416407 1.454553 2.424487
8.83448 2.86623 13.42246 4.009685 -0.012458 0.478289
7.18235 2.09259 10.55810 -1.118396 2.866688 -2.573652
10.41167 5.74760 13.71932 -2.992067 -0.708967 -1.057725
11.66767 3.31692 11.87486 -1.198495 3.748798 -0.904866
8.97428 4.71136 11.02222 -2.114313 -2.627627 2.850189
8.15129 0.51730 15.38332 0.553056 3.940322 0.912663
6.13553 4.84368 0.50364 2.489867 2.198431 1.334691
8.96503 7.97014 5.66761 3.718517 0.326312 1.322255
6.46036 7.75413 1.65056 -0.192025 1.253166 -3.401902
10.80290 10.47060 6.67887 -2.702150 1.718046 -2.281173
11.26830 9.37686 3.69824 1.115976 -1.145808 3.727348
8.49063 5.58500 7.81357 2.044093 15.970645 7.837750
5.79433 7.01280 7.71836 1.567130 -3.676317 0.016892
6.15064 4.99678 9.86538 4.142798 -0.080586 1.223737
9.69515 8.95410 14.20377 -0.908954 -1.359621 -2.542723
7.89338 7.69686 10.21110 -3.554222 -0.129563 -0.642242
10.88430 11.70025 12.64602 -2.839683 -0.343392 2.379880
10.60159 9.00661 11.05675 0.989720 3.914275 1.701259
7.92077 10.46671 11.86909 1.457825 -3.936593 -0.084321
8.62317 6.65956 16.34403 -2.919583 0.803751 -1.821041
5.69545 7.36235 15.61243 -2.089263 -3.111258 2.197267
6.70616 2.66521 5.42511 4.324450 -2.559482 -1.630944
5.94998 1.16326 3.01665 3.092577 -6.603515 -0.816698
8.21175 12.03307 7.52569 1.075553 3.253317 -0.864699
5.12768 13.11476 7.61418 1.506055 0.626221 -2.592184
9.08544 14.31977 13.26482 4.359139 1.406708 -1.113423
7.57076 14.23803 9.60003 -3.129374 1.619791 -1.685101
10.64546 0.23702 13.46517 -4.011091 0.195431 0.018901
10.75470 15.38047 10.78512 1.604202 1.718825 3.141833
7.80300 16.73592 11.66726 0.819949 -3.552688 -1.210054
9.77730 12.42701 15.47479 -2.117511 2.144019 -3.046925
14.90769 2.59739 5.49020 3.814411 0.306498 -0.276658
13.57859 3.44492 0.50114 -3.145022 -0.853758 1.847775
16.95287 5.11358 5.28197 -3.613681 -0.033317 -0.942613
0.09734 2.80146 3.13172 -0.177986 3.884274 0.055794
14.55326 4.96952 3.28107 -0.706598 -4.048104 -1.104473
14.97032 0.54853 8.07320 -0.825790 3.703718 -1.430552
13.04436 0.66513 10.66672 0.492061 -2.347644 -2.960575
14.61956 2.52102 13.25609 2.077413 1.750303 3.002576
13.78377 3.38448 9.24411 -2.241684 -1.812689 2.362641
14.32202 5.37230 14.80211 3.311546 0.838519 -1.122793
14.16837 5.34844 11.70801 -1.122825 -4.188012 1.313367
13.60690 0.73106 15.68673 1.388744 3.979397 0.066616
10.82385 2.62819 15.85520 0.693806 -3.257233 -1.168436
12.24526 6.00068 1.65935 4.119428 -0.817332 0.536565
16.88706 8.34869 5.73930 -4.071026 0.307568 -1.718242
14.02877 8.51039 2.47848 -3.329864 -2.492751 0.637767
16.59082 11.56508 5.45290 -3.741365 -0.938305 1.423992
16.26154 9.74038 3.08657 2.522305 1.910762 3.223314
13.95546 9.61321 5.33139 1.532285 -1.455262 -3.272877
10.73735 7.61813 8.16213 -0.459316 -3.572218 -3.674502
11.62374 5.78054 9.82069 3.126994 -2.708766 -0.038004
15.01819 8.53863 15.24259 4.065541 -1.102731 -1.483329
12.60481 9.01778 8.59219 -0.845315 0.939699 3.121252
16.92906 11.19716 15.33802 -3.846377 0.298276 -2.391356
0.84196 8.80390 13.65743 -2.171356 3.265743 -1.356310
15.21573 6.41560 0.52435 -2.785252 2.506770 -2.337294
14.83897 14.34446 5.32070 3.510402 -0.617395 0.623736
13.96774 15.20477 16.90883 -1.584263 -2.804652 1.347958
16.95641 0.05412 5.49102 -3.515685 0.037463 0.072647
0.48692 14.73398 3.40145 -0.429013 4.138757 -0.507540
14.99674 16.36613 2.84334 0.301101 -3.504171 0.996831
14.05192 11.92901 7.52115 0.585043 3.718723 0.080209
11.17350 13.55120 7.62371 0.778360 -3.922975 0.179916
11.94377 11.85162 10.14534 2.189588 -1.205004 -3.067090
16.20150 13.57448 13.32490 -1.750233 2.201414 2.862351
13.64006 14.61818 9.42625 -3.523209 -1.045328 1.163252
16.27701 16.78314 14.09333 -3.400426 0.464393 -1.036411
16.35209 15.63993 11.05865 1.871479 0.736651 3.520667
13.54098 15.31435 12.64592 2.487826 0.990552 -3.233436
14.17333 12.38955 15.47939 1.822303 3.632886 0.024265
12.03408 14.28428 14.40068 -1.347359 -3.113856 2.066880
2.77300 4.86991 2.91920 -0.024087 -2.334985 0.404979
0.63655 12.32538 1.86305 0.673277 0.665803 -0.261433
5.25367 2.12205 15.97848 0.680108 -2.276032 -0.636247
6.01711 3.93756 7.17844 -2.617384 5.582959 -0.207934
0.60156 11.30952 11.92914 2.883675 0.384309 -0.121653
4.67845 13.56100 16.07535 -0.581252 -0.521348 -0.159651
2.13785 15.33106 9.61987 -2.155099 5.103354 1.212885
8.74341 10.80678 4.57425 0.424762 -3.464111 1.940885
8.64886 2.42280 3.15532 -1.008814 -2.968266 -0.255002
7.56083 14.93716 6.50224 1.514681 -1.651599 1.552384
11.90703 0.96020 1.27619 0.247792 0.152645 -0.669943
12.57229 6.84228 4.66574 -9.249179 5.538511 -3.051712
13.56154 7.37010 10.08806 1.871140 -0.904638 -0.697363
13.63975 9.58575 11.43414 -2.600172 0.032995 -0.423189
2.01924 3.93783 15.50279 -0.736525 0.486628 0.260990
0.81427 8.56563 10.60450 0.657596 -0.001506 1.645206
8.29571 4.36766 7.21875 2.452562 -3.932030 -1.296985
6.30493 10.14654 16.65807 -1.941628 -4.404627 -1.241475
8.18232 16.17150 2.73162 -0.188676 -1.020495 -2.914438
7.96865 0.01415 4.89793 -0.489338 1.946402 2.249665
4.05454 7.06022 9.69090 -1.327355 -0.472009 -0.114880
1.29356 3.16092 11.80980 1.883873 -0.781691 -1.319011
7.42947 6.81124 13.34590 1.947108 -0.910567 0.931869
4.85967 9.23807 5.08764 -1.047186 -0.223498 0.875986
2.02659 9.37401 1.26351 -1.645903 -1.710821 0.529708
15.51132 6.31693 7.96636 0.505917 -1.374829 0.232609
1.59234 7.89373 7.67094 -0.827520 -1.130845 -0.348572
1.02163 10.77088 8.69906 -1.144796 0.885774 -1.239434
2.83738 13.68920 9.03415 2.728605 -6.937634 -3.360811
7.43231 10.75032 2.64583 -1.501526 -1.927860 -3.082475
7.04452 11.96680 0.19331 2.731708 5.698890 2.614979
9.76662 12.84127 4.73155 4.155003 5.920932 0.582064
8.09703 15.12240 16.16746 1.354361 -0.860868 0.605122
15.14531 13.10822 2.19993 0.189550 0.260362 -0.552137
5.33591 9.81039 9.84882 -0.315898 1.066116 0.795148
7.00482 12.79401 13.81505 -0.833811 -1.722900 -0.354345
12.12191 14.72900 2.61320 -0.717037 2.042427 0.827834
11.72534 1.29819 7.69751 0.649279 0.027653 -1.149638
0.10142 4.73941 13.15489 -3.171753 1.804774 1.776162
14.17250 6.67968 4.84073 14.167700 -0.782023 1.545811
15.29376 10.50393 12.57859 0.146981 0.679995 3.995587
12.78405 8.36155 16.47227 0.241398 0.443203 -0.047419
11.61813 12.89614 0.35689 0.249948 0.235661 0.557631
3.31124 5.41510 2.14792 0.331010 0.092961 -0.448208
1.68580 12.46005 2.12993 1.351922 -0.584605 -0.309218
4.61863 2.42310 16.81193 -0.230687 -0.126835 0.337681
2.22764 5.60421 3.51061 -0.288937 0.101508 0.382309
0.19629 11.68769 1.10306 0.241330 -1.085404 -1.088741
5.58522 3.02330 15.46433 0.122607 0.148455 -0.236583
6.11177 8.98424 4.67618 0.141871 0.366259 -0.514873
2.30038 10.08681 0.16504 -0.282382 0.894357 -0.038508
15.01221 7.43745 8.50370 0.298123 0.710634 -0.641955
2.43962 8.89190 7.40177 0.797147 -0.242772 0.097095
1.98544 10.45654 9.57488 0.756387 0.948806 -0.202917
3.97275 12.99166 9.15560 1.143738 -1.639463 -0.620091
6.92888 11.96847 2.89094 -0.662470 0.132927 0.160606
7.28512 12.54083 1.37513 1.058019 2.416273 0.001170
8.50353 13.24058 4.54071 -0.155165 -0.082403 0.337318
7.00145 15.72713 15.68701 -0.316584 -0.888392 -0.435990
14.40652 12.31364 2.98346 -0.832726 0.326137 0.205767
5.90835 10.03639 8.65948 0.927127 -0.117620 -0.068930
6.92605 13.96778 13.17177 0.289520 0.414972 0.486207
11.94289 13.48127 3.06018 0.672960 -0.292039 -0.098985
10.63983 1.07700 8.44794 0.095798 -0.059660 0.821602
0.37441 5.83586 12.43330 -0.592333 0.357365 -0.199401
13.52368 5.52291 5.09375 3.890184 -2.719891 2.030695
16.00508 10.24815 11.47480 0.334783 -0.472667 0.526897
11.46556 8.13714 16.38142 -0.434363 -0.570709 0.626622
11.70407 11.55876 0.29236 0.421258 -0.318029 -0.764718
6.98381 4.07343 6.76163 -2.276930 0.145901 -0.814375
6.09182 3.76284 8.25251 0.991452 2.384477 0.799979
5.54796 3.08311 6.68582 0.009480 1.846897 -2.964215
16.90099 11.43733 12.74861 0.808150 0.960181 -0.019180
1.37245 12.07869 11.98803 0.355885 0.377080 -0.039071
0.07589 11.39611 10.98083 0.040463 0.415353 -0.235410
5.71620 13.50532 15.74882 -0.328702 0.207597 -0.069975
4.32338 14.58710 15.99426 -0.259728 0.238642 -0.085950
4.60798 13.23347 0.11517 -0.079704 0.031280 0.143719
1.47476 14.57641 9.19699 -2.436576 1.443664 0.629459
2.50357 15.98180 8.82713 0.144662 0.491128 -0.168233
2.98109 14.84614 10.11180 0.387027 2.164765 2.482648
7.85685 10.26850 4.24809 -0.061499 -0.994673 1.525298
8.47505 11.49353 5.37543 -1.069958 -1.332981 0.174211
9.15700 11.37224 3.73732 -0.251608 -1.291152 -0.204773
9.56278 2.40980 3.74140 0.135804 -0.652325 -0.880488
8.81312 1.89142 2.22326 0.788982 -0.366122 0.338804
8.36959 3.44618 2.94965 1.175244 0.106752 0.465580
6.91844 15.52591 7.15373 -0.997705 0.215201 0.908659
7.34476 14.10689 5.83121 -0.558108 -0.958932 -0.093785
6.96697 15.45700 5.75518 -0.529296 0.644090 -0.650586
12.58734 1.13370 2.11207 0.156593 0.020023 0.113537
10.90330 1.27766 1.55284 -0.190289 0.132658 0.027874
11.89902 16.89940 1.02904 -0.052742 -0.288218 -0.185272
13.04090 6.10907 3.99952 -3.602867 -0.563050 -2.801380
12.93940 6.72183 5.69105 -3.493334 0.804416 2.203811
11.49360 6.69354 4.65402 -1.127495 -0.622809 0.307646
14.09518 8.31011 9.95224 0.290740 -0.617561 -0.558492
12.94118 7.42727 10.97909 -0.549061 -0.532550 -0.362506
14.27744 6.55708 10.19391 0.172483 -0.213446 0.314562
13.44561 10.08373 12.38680 -1.415004 -0.127261 -0.442977
13.77106 8.52167 11.60320 0.254926 0.692923 0.913569
14.54432 9.99604 10.98973 -1.182037 -0.277224 -1.483479
2.26134 4.18817 14.46685 -0.578105 -0.203557 0.284254
2.91207 3.56883 16.00491 -0.226770 0.075949 0.040477
1.24846 3.17083 15.51891 -0.542000 0.165444 -0.160137
1.34964 7.61591 10.60196 -0.185634 -0.240202 -0.022698
16.74377 8.37852 10.70435 -0.248172 -0.149068 0.018415
1.00486 9.08869 9.66809 -0.267094 -0.881817 0.309917
7.89934 5.14882 6.55414 -0.945688 -1.371337 -4.295061
7.72072 4.34443 8.15209 -0.904285 -3.416869 1.248516
9.35438 4.56316 7.43483 3.316669 -3.514337 -1.429747
5.71548 11.04343 16.44544 -1.016158 -1.547885 -0.883002
7.35906 10.35359 16.47851 0.267568 -1.711685 -0.647893
5.97642 9.33674 16.01062 -0.259112 -0.499273 -0.315251
8.71622 15.96162 1.80417 0.039170 -0.223488 -0.443301
8.64013 0.02560 3.22397 0.251000 -0.484063 -1.304912
8.23611 15.30052 3.38537 0.431574 -0.235952 -0.373316
9.03102 16.92923 4.66700 0.114659 -0.153794 0.904613
7.43946 16.14956 4.50280 -0.059442 0.471895 0.605935
7.83704 0.05986 5.97920 0.177924 0.263460 0.051142
4.83103 6.30676 9.81351 -0.331367 0.037263 0.348440
4.46397 7.92346 9.17047 -0.337729 -0.240950 -0.044824
3.68770 7.36571 10.67395 -0.050518 0.046695 0.153683
1.43330 2.09479 11.64274 0.399582 -0.020433 0.046834
1.55093 3.40137 12.84354 0.548546 -0.644124 -0.402586
0.25303 3.42581 11.62354 0.359487 -0.623538 -0.681264
6.56216 6.89486 14.00154 0.474547 -0.105895 -0.041566
7.38337 7.57793 12.57452 1.129898 -0.628330 0.281402
7.43788 5.82888 12.87782 0.166606 -0.030883 0.083553
-----------------------------------------------------------------------------------
total drift: 0.034277 0.017522 -0.069058
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1421498778 eV
energy without entropy= -1798.0707514853 energy(sigma->0) = -1798.11835041
d Force = 0.2370048E-02[ 0.233E-02, 0.241E-02] d Energy = 0.2370959E-02-0.911E-06
d Force =-0.1164455E+00[-0.117E+00,-0.116E+00] d Ewald =-0.1164457E+00 0.197E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------------
Iteration 8( 1) number of electron 1312.0000303 magnetization
--------------------------------------------
Iteration 8( 2) number of electron 1312.0000303 magnetization
--------------------------------------------
Iteration 8( 3) number of electron 1312.0000303 magnetization
--------------------------------------------
Iteration 8( 4) number of electron 1312.0000303 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.5750542 -504.1238400 -538.4829311 -6.6409382 -3.6705030 42.0384476
in kB -172.6996023 -164.3997126 -175.6045481 -2.1656749 -1.1969869 13.7091487
external PRESSURE = -170.9012877 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.69 kB
total pressure = -168.21 kB
Total+kin. -169.843 -161.916 -172.874 -2.269 -1.055 13.627
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12277 1.34787 16.78325 0.227905 -0.779875 0.054784
4.14099 1.63387 6.54722 -2.396839 -0.999704 -1.520910
1.38327 3.75079 1.97381 -1.272404 -0.296843 -0.785700
4.16065 4.05699 4.14044 0.729104 0.492646 1.220390
1.77565 1.76739 8.61128 0.035924 0.981217 0.089722
4.09511 1.03254 14.66237 -1.010115 -0.751772 -1.370364
2.40337 4.13526 10.64731 0.626182 0.716262 -1.453837
4.58578 3.98256 13.03899 0.196772 -0.108057 -0.479258
1.39454 5.48134 16.38187 -1.150237 1.165739 0.863188
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6.96695 15.45695 5.75513 -0.529204 0.643098 -0.650781
12.58756 1.13369 2.11211 0.153051 0.019309 0.109875
10.90356 1.27781 1.55259 -0.197232 0.134329 0.030840
11.89903 16.89941 1.02901 -0.053036 -0.287959 -0.185089
13.04112 6.10888 3.99956 -3.605451 -0.560629 -2.800376
12.93941 6.72201 5.69105 -3.494598 0.805180 2.201808
11.49348 6.69357 4.65415 -1.125304 -0.622730 0.305770
14.09504 8.30993 9.95236 0.294386 -0.611475 -0.559543
12.94108 7.42732 10.97909 -0.548798 -0.532332 -0.362614
14.27720 6.55711 10.19401 0.176690 -0.217520 0.314934
13.44547 10.08384 12.38701 -1.412639 -0.131455 -0.451119
13.77129 8.52191 11.60328 0.254826 0.685317 0.914350
14.54418 9.99604 10.98990 -1.177049 -0.274423 -1.486189
2.26130 4.18835 14.46677 -0.577997 -0.204459 0.285756
2.91195 3.56895 16.00498 -0.224042 0.074857 0.040707
1.24860 3.17087 15.51887 -0.545409 0.162184 -0.160400
1.34976 7.61599 10.60158 -0.186642 -0.239623 -0.020874
16.74376 8.37840 10.70424 -0.248979 -0.149247 0.018422
1.00496 9.08867 9.66801 -0.268549 -0.882115 0.312918
7.89918 5.14885 6.55410 -0.944597 -1.373054 -4.292811
7.72065 4.34414 8.15199 -0.903201 -3.415348 1.248917
9.35469 4.56332 7.43470 3.309523 -3.514235 -1.430798
5.71513 11.04355 16.44525 -1.008664 -1.556756 -0.879711
7.35902 10.35366 16.47835 0.268596 -1.711980 -0.648288
5.97631 9.33660 16.01093 -0.259109 -0.500748 -0.317529
8.71628 15.96171 1.80422 0.038899 -0.223810 -0.443617
8.64030 0.02553 3.22394 0.250765 -0.482378 -1.303419
8.23603 15.30062 3.38531 0.431975 -0.237967 -0.372074
9.03091 16.92918 4.66717 0.118679 -0.154811 0.903271
7.43929 16.14950 4.50271 -0.057742 0.474058 0.607285
7.83690 0.05982 5.97914 0.177671 0.263268 0.054014
4.83102 6.30686 9.81351 -0.328509 0.033845 0.349060
4.46397 7.92328 9.17023 -0.337970 -0.240369 -0.043113
3.68761 7.36558 10.67400 -0.049508 0.047535 0.152765
1.43322 2.09476 11.64290 0.399193 -0.019066 0.045673
1.55129 3.40117 12.84360 0.546191 -0.642964 -0.405886
0.25317 3.42600 11.62357 0.358146 -0.623407 -0.681018
6.56213 6.89490 14.00182 0.477192 -0.105275 -0.045642
7.38366 7.57769 12.57416 1.128218 -0.629878 0.284928
7.43779 5.82909 12.87794 0.166518 -0.040200 0.080309
-----------------------------------------------------------------------------------
total drift: 0.033630 0.018148 -0.069311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1448864391 eV
energy without entropy= -1798.0737724000 energy(sigma->0) = -1798.12118176
d Force = 0.2737477E-02[ 0.270E-02, 0.278E-02] d Energy = 0.2736561E-02 0.916E-06
d Force =-0.1156878E+00[-0.116E+00,-0.116E+00] d Ewald =-0.1156879E+00 0.118E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 9 -------------------------------------------
--------------------------------------------
Iteration 9( 1) number of electron 1312.0000302 magnetization
--------------------------------------------
Iteration 9( 2) number of electron 1312.0000302 magnetization
--------------------------------------------
Iteration 9( 3) number of electron 1312.0000302 magnetization
--------------------------------------------
Iteration 9( 4) number of electron 1312.0000302 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.5436252 -504.0948869 -538.4661077 -6.6219937 -3.6590614 42.0217388
in kB -172.6893530 -164.3902707 -175.5990618 -2.1594969 -1.1932557 13.7036998
external PRESSURE = -170.8928952 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.69 kB
total pressure = -168.20 kB
Total+kin. -169.833 -161.905 -172.868 -2.264 -1.051 13.621
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12279 1.34781 16.78327 0.227268 -0.778918 0.054620
4.14096 1.63387 6.54724 -2.396283 -0.999511 -1.520791
1.38323 3.75076 1.97382 -1.271885 -0.296653 -0.785061
4.16063 4.05699 4.14040 0.730295 0.492490 1.221005
1.77565 1.76739 8.61133 0.035555 0.981075 0.089387
4.09507 1.03254 14.66239 -1.009708 -0.751966 -1.370222
2.40337 4.13521 10.64731 0.626995 0.717850 -1.455131
4.58571 3.98258 13.03895 0.197494 -0.107610 -0.478944
1.39455 5.48132 16.38191 -1.150566 1.165426 0.862194
4.99315 5.44854 6.84807 -2.341429 1.183975 -1.030214
0.98037 10.59572 2.66147 -0.680709 -0.167469 2.091111
3.99206 10.73194 3.83718 -1.062794 1.034185 -1.734675
2.62860 6.34157 8.69247 0.742428 -2.166671 -0.148817
3.99678 6.59336 15.27582 -0.708745 0.493713 0.587578
1.40499 9.62223 12.04955 0.991508 -0.708659 1.658710
4.21180 9.19737 13.33641 -0.202551 0.297631 -0.398890
1.24587 13.26481 0.27549 -0.170093 1.139337 -0.976684
4.00529 13.26011 5.88606 -1.327189 -0.471712 -0.267864
1.53006 15.85497 2.12906 -0.369256 0.258728 -0.164646
4.11225 16.17669 4.30164 -0.405616 0.022562 -0.346211
1.48526 12.63317 7.78003 -0.661717 -0.342848 -3.418812
3.62585 12.44345 15.00087 -1.414667 -0.660459 -1.225926
1.20207 16.34172 10.87313 -2.597822 2.393082 2.591422
3.84185 15.28905 12.83077 -0.729425 -0.066092 0.288961
6.88454 1.21078 16.74546 0.744745 -0.796690 0.243862
8.16589 2.78814 6.41117 1.580357 -5.012963 -1.814138
7.01152 3.81531 2.00679 -0.906803 0.456775 -1.186359
10.06293 4.15631 4.24982 0.505899 -0.158770 -0.447048
6.65569 1.48840 8.76909 0.988832 -1.344179 1.530252
9.64685 1.55562 14.56514 0.111559 0.188297 -0.441555
7.19075 3.98382 11.03293 0.156869 -0.595568 0.452053
9.97348 4.17313 12.53010 0.340647 0.309886 0.164414
6.73048 6.66203 0.02228 0.714240 -0.217682 0.566502
9.77790 6.66991 6.79618 2.140237 3.151383 -0.344377
6.06017 9.65104 1.45256 -2.343732 -1.721243 0.456220
10.02441 9.58454 5.20163 0.884895 -0.442390 0.605345
7.09415 6.38461 8.91863 -1.920622 1.818861 1.652389
8.99545 7.03289 14.35303 1.928566 -0.036931 0.713772
6.78084 9.00888 11.19455 2.282864 0.020652 0.537241
9.73734 10.00531 12.46138 0.213991 -0.332529 -0.576468
8.04814 13.04991 15.66156 2.306108 0.812958 -0.711010
10.01665 12.21332 6.75273 0.553833 -0.216079 3.134124
6.38074 16.55820 2.34496 -1.692863 0.323011 -1.271003
7.27842 1.58321 4.11582 -2.053549 0.276484 0.103709
7.09821 13.62196 7.76426 0.354755 -1.863497 1.896570
10.46075 13.16622 13.94629 0.176144 -0.191983 0.124904
6.57413 15.68918 10.39021 0.684254 -0.858789 -0.611678
9.59712 15.92458 12.30380 0.354671 -0.367560 -0.011684
12.48559 1.94907 16.78561 0.775664 1.036325 -1.347439
16.02062 1.44069 6.62005 0.316977 -0.052735 0.272780
12.97631 4.37229 2.17474 -0.645951 -0.499840 -1.650542
15.86455 3.84034 4.27074 1.244661 -0.251148 0.266568
13.43609 1.47418 8.95529 1.446666 0.193330 2.363433
15.24573 1.38239 14.76581 -0.656315 -0.627436 0.048297
12.79739 4.41776 10.67480 -0.586089 0.497082 -0.175279
14.98773 4.46021 13.25702 -2.488999 0.691984 0.142076
13.58238 7.25862 1.11285 0.748272 -0.908062 1.186518
15.95299 6.64286 5.90392 4.274476 0.627650 0.228091
12.95460 8.57488 4.04957 0.201836 4.467105 -2.240051
15.86864 9.80855 4.92599 0.740452 -0.379516 -0.883965
12.47755 7.04981 8.60020 -4.208378 2.316057 2.308722
15.50881 6.68191 15.65680 -0.368425 -0.360876 0.124311
12.18857 9.87361 10.27147 -2.367147 0.429334 -2.903757
16.30824 9.71020 14.27409 2.254580 -1.357645 2.334782
13.00855 13.74391 15.99371 1.364692 0.141872 -1.340988
15.55850 12.87430 6.47778 0.172926 0.561737 -0.097549
14.09666 14.92679 1.84518 0.465670 0.822906 -0.658817
16.04952 15.64210 4.31037 0.078429 -0.235845 -1.021164
12.71823 12.95692 8.66855 -0.838904 0.002875 0.430415
15.96513 12.86054 15.13413 0.143942 -0.335406 0.194471
12.74027 15.72579 10.85534 0.405466 0.511992 0.195253
15.55600 15.38815 12.81984 0.340720 -0.135134 -0.917933
0.33877 16.97255 1.02012 3.848183 0.466462 -0.110196
3.19042 2.99346 5.50682 3.832688 -1.059836 -0.584955
2.26926 2.51014 0.80440 -4.077355 -0.324456 0.855208
4.97423 5.58818 4.98450 -1.442126 -2.754899 2.088225
5.57135 2.97890 3.18978 -1.215546 7.329435 -0.530512
2.81596 0.57633 7.54557 0.173491 4.105224 0.356837
0.40264 2.60518 7.46742 0.032109 -3.927049 0.591746
0.92409 1.10481 10.22100 2.014559 -2.561985 -2.787474
3.98518 2.09417 12.97693 1.375245 1.931242 3.183881
3.04272 3.05678 9.23338 -3.846393 -0.942816 1.423682
4.06692 4.67525 14.77852 3.113051 3.348075 -3.389779
6.50035 4.10836 12.84623 -2.882170 -0.755250 -3.217196
3.81208 4.97928 11.62224 -0.777695 -3.888643 1.424443
2.18635 0.50096 15.29112 1.333123 2.528946 1.924400
16.52946 2.37342 15.99553 0.210703 -3.938773 -0.874343
0.41825 4.96683 0.90740 3.922757 -1.182989 -0.737789
4.82067 12.46485 4.29818 -3.026790 -1.158847 2.237153
4.25478 10.16620 1.98393 3.602128 0.770250 2.677428
2.09031 10.81293 4.21079 1.874998 -0.923510 -3.896001
3.25386 5.10564 7.45427 2.486487 3.302376 0.849286
1.46284 5.48434 9.85323 3.731789 -0.997989 -0.730825
3.09658 7.77673 14.06908 4.646187 -0.004585 1.123758
4.71895 10.70485 14.64910 -3.457832 -0.111842 -2.366360
5.84358 8.25587 12.70575 -3.559321 4.943288 -2.063882
3.28376 9.88667 11.90854 -1.460522 -2.075387 3.555292
2.91156 6.55812 16.80756 -0.229018 -1.751334 -3.901873
0.31056 6.41719 15.15305 -1.759389 -0.565535 4.566688
3.33375 15.05024 5.61040 3.156423 -1.128349 -2.279128
2.44493 14.65951 0.89743 -3.864431 -0.280988 1.305004
5.14426 0.52788 5.29219 -4.351715 -0.995705 1.244836
5.27699 15.27729 3.15687 -0.449827 3.868961 1.067368
2.75063 0.02194 3.16652 0.419544 -3.884218 0.244345
2.36584 12.28139 6.13059 1.942023 2.995157 2.840107
16.84364 13.65251 7.62829 1.085440 -3.337508 -1.784756
3.09769 13.44579 13.37596 2.170869 1.368886 1.678392
4.91965 16.27200 14.18184 -3.653028 1.344245 -1.799838
4.85784 14.87248 11.13422 1.009283 2.143425 1.797484
2.21603 16.42589 12.54541 1.308917 -2.330606 -2.617928
2.05410 11.95612 16.03868 2.236485 3.616234 0.376240
16.69919 14.04235 16.42586 1.651057 -3.963089 -1.201134
6.17044 16.62578 0.52760 1.202929 3.178057 1.937453
9.57037 2.59845 5.25253 -0.759636 2.947133 4.493420
7.90415 2.31021 1.10263 -5.089338 0.355013 -4.353761
10.91136 5.49904 5.58576 -3.813222 -0.935179 0.444120
11.54550 3.33374 3.09816 0.828865 3.612689 0.260085
8.43189 4.95529 3.11866 0.205373 0.203116 0.236961
8.18127 1.42925 7.68365 -3.120629 2.429176 0.146189
5.29319 2.55225 7.90659 -2.242246 -10.067641 3.178008
5.97975 16.74958 8.91441 2.415962 1.453393 2.425706
8.83439 2.86628 13.42254 4.010154 -0.012819 0.477837
7.18232 2.09258 10.55815 -1.118952 2.866774 -2.574257
10.41172 5.74764 13.71933 -2.992009 -0.709711 -1.058246
11.66774 3.31691 11.87487 -1.198738 3.749015 -0.905054
8.97429 4.71131 11.02214 -2.114463 -2.627308 2.850443
8.15136 0.51734 15.38330 0.552962 3.940054 0.912135
6.13553 4.84362 0.50366 2.489808 2.198334 1.334781
8.96487 7.97005 5.66761 3.719383 0.326302 1.322981
6.46039 7.75417 1.65060 -0.192423 1.252677 -3.401786
10.80291 10.47061 6.67879 -2.701810 1.716993 -2.280374
11.26827 9.37688 3.69807 1.116359 -1.145812 3.729063
8.49044 5.58488 7.81358 2.041964 15.967655 7.841019
5.79428 7.01274 7.71840 1.567700 -3.675459 0.016880
6.15047 4.99682 9.86545 4.144371 -0.081138 1.223464
9.69515 8.95405 14.20389 -0.909151 -1.360085 -2.542814
7.89342 7.69690 10.21114 -3.554130 -0.130529 -0.642845
10.88442 11.70026 12.64602 -2.839514 -0.342756 2.379694
10.60153 9.00660 11.05667 0.990165 3.914128 1.701626
7.92073 10.46669 11.86897 1.458101 -3.936876 -0.084067
8.62328 6.65949 16.34396 -2.920298 0.804232 -1.821338
5.69548 7.36232 15.61233 -2.089646 -3.110624 2.198375
6.70623 2.66527 5.42519 4.323662 -2.560819 -1.633106
5.95007 1.16313 3.01654 3.091876 -6.599795 -0.815493
8.21184 12.03287 7.52560 1.075550 3.254285 -0.863917
5.12762 13.11476 7.61417 1.507139 0.625857 -2.593045
9.08541 14.31994 13.26484 4.358663 1.406306 -1.113816
7.57081 14.23795 9.60024 -3.129689 1.620954 -1.686126
10.64550 0.23706 13.46510 -4.011569 0.195245 0.018868
10.75471 15.38034 10.78527 1.603943 1.719369 3.140889
7.80295 16.73590 11.66727 0.819529 -3.552519 -1.210794
9.77720 12.42708 15.47471 -2.116557 2.143659 -3.046220
14.90779 2.59732 5.49017 3.813846 0.306762 -0.276414
13.57858 3.44482 0.50104 -3.144803 -0.852754 1.848266
16.95290 5.11350 5.28203 -3.613861 -0.032732 -0.942844
0.09753 2.80133 3.13187 -0.178704 3.884809 0.054327
14.55326 4.96939 3.28103 -0.706822 -4.047016 -1.103176
14.97033 0.54840 8.07312 -0.825875 3.704485 -1.430395
13.04432 0.66510 10.66669 0.492276 -2.347553 -2.961134
14.61959 2.52104 13.25626 2.077255 1.749936 3.001468
13.78365 3.38457 9.24394 -2.240691 -1.812948 2.362818
14.32210 5.37227 14.80221 3.311130 0.838846 -1.123510
14.16844 5.34854 11.70797 -1.123156 -4.188770 1.313748
13.60673 0.73120 15.68672 1.389699 3.978407 0.066297
10.82388 2.62819 15.85532 0.693764 -3.256863 -1.168594
12.24519 6.00073 1.65942 4.120160 -0.818031 0.536255
16.88705 8.34857 5.73933 -4.070444 0.308007 -1.718057
14.02871 8.51060 2.47854 -3.328601 -2.493656 0.637213
16.59074 11.56523 5.45287 -3.740990 -0.939336 1.424574
16.26144 9.74039 3.08663 2.522508 1.910222 3.223799
13.95550 9.61311 5.33146 1.531664 -1.455043 -3.272116
10.73728 7.61813 8.16220 -0.459532 -3.571771 -3.674694
11.62372 5.78046 9.82069 3.127162 -2.708330 -0.037701
15.01825 8.53868 15.24262 4.065571 -1.103053 -1.483888
12.60482 9.01778 8.59212 -0.844409 0.938475 3.121046
16.92902 11.19719 15.33808 -3.846409 0.298339 -2.391760
0.84203 8.80385 13.65739 -2.171890 3.265975 -1.356511
15.21565 6.41559 0.52427 -2.784442 2.506993 -2.335971
14.83895 14.34440 5.32069 3.510793 -0.616897 0.623548
13.96772 15.20475 16.90904 -1.583339 -2.804038 1.346899
16.95642 0.05415 5.49102 -3.515895 0.037403 0.072782
0.48691 14.73407 3.40153 -0.428905 4.138198 -0.507640
14.99680 16.36601 2.84325 0.300853 -3.503558 0.997100
14.05181 11.92907 7.52119 0.585243 3.717863 0.080313
11.17348 13.55119 7.62366 0.777771 -3.923448 0.180608
11.94392 11.85171 10.14547 2.189166 -1.205350 -3.067721
16.20153 13.57455 13.32495 -1.750907 2.201204 2.862010
13.63997 14.61817 9.42617 -3.523188 -1.045395 1.163805
16.27694 16.78319 14.09321 -3.400309 0.464185 -1.035697
16.35201 15.64007 11.05859 1.871564 0.735599 3.521894
13.54095 15.31446 12.64584 2.487807 0.989832 -3.233210
14.17329 12.38954 15.47943 1.822262 3.633103 0.023768
12.03403 14.28430 14.40066 -1.346855 -3.113818 2.066634
2.77312 4.86989 2.91925 -0.027905 -2.342965 0.405142
0.63677 12.32542 1.86305 0.669863 0.668951 -0.257156
5.25369 2.12200 15.97850 0.673884 -2.278047 -0.629514
6.01720 3.93779 7.17832 -2.616237 5.580326 -0.215378
0.60165 11.30955 11.92914 2.901848 0.381594 -0.128307
4.67836 13.56098 16.07518 -0.569339 -0.515061 -0.156386
2.13784 15.33112 9.61990 -2.148463 5.110901 1.213196
8.74349 10.80667 4.57432 0.432857 -3.465914 1.923691
8.64895 2.42271 3.15519 -1.002285 -2.971979 -0.254597
7.56083 14.93710 6.50218 1.523647 -1.663369 1.539816
11.90709 0.96022 1.27617 0.267539 0.150385 -0.668327
12.57216 6.84208 4.66568 -9.242468 5.538478 -3.054780
13.56154 7.37007 10.08818 1.852878 -0.907080 -0.697135
13.63977 9.58569 11.43408 -2.614852 0.050867 -0.405018
2.01924 3.93777 15.50263 -0.734775 0.497623 0.259285
0.81416 8.56565 10.60454 0.663345 -0.001755 1.635102
8.29579 4.36769 7.21878 2.462821 -3.928015 -1.301051
6.30501 10.14645 16.65806 -1.956643 -4.383558 -1.240868
8.18232 16.17165 2.73165 -0.188325 -1.020530 -2.918917
7.96865 0.01389 4.89805 -0.502391 1.948446 2.242148
4.05465 7.06014 9.69102 -1.335244 -0.466021 -0.117905
1.29371 3.16103 11.80969 1.887334 -0.786062 -1.308228
7.42931 6.81112 13.34594 1.942876 -0.888250 0.937712
4.85980 9.23808 5.08753 -1.055423 -0.222172 0.879714
2.02668 9.37396 1.26366 -1.647165 -1.710964 0.530972
15.51127 6.31687 7.96639 0.500612 -1.363329 0.237056
1.59234 7.89374 7.67092 -0.829794 -1.133343 -0.347855
1.02159 10.77084 8.69902 -1.135949 0.884481 -1.231423
2.83749 13.68921 9.03412 2.731861 -6.938183 -3.359065
7.43233 10.75038 2.64585 -1.504920 -1.919117 -3.079931
7.04452 11.96682 0.19325 2.726676 5.690773 2.602716
9.76662 12.84123 4.73161 4.159350 5.922115 0.584022
8.09699 15.12249 16.16746 1.355729 -0.862384 0.605401
15.14525 13.10822 2.19977 0.198858 0.267570 -0.561148
5.33580 9.81035 9.84886 -0.315708 1.065599 0.794379
7.00492 12.79398 13.81512 -0.833243 -1.731046 -0.351911
12.12186 14.72902 2.61312 -0.715561 2.045960 0.826549
11.72534 1.29830 7.69749 0.652421 0.029451 -1.153132
0.10142 4.73949 13.15493 -3.171714 1.801545 1.776237
14.17254 6.67965 4.84076 14.166479 -0.777173 1.544912
15.29387 10.50394 12.57861 0.142271 0.682487 4.007050
12.78407 8.36146 16.47230 0.252120 0.446379 -0.046800
11.61822 12.89619 0.35686 0.249061 0.236155 0.557741
3.31061 5.41541 2.14805 0.337398 0.096071 -0.454758
1.68585 12.46007 2.12972 1.359389 -0.584441 -0.306848
4.61866 2.42289 16.81226 -0.227357 -0.127847 0.332243
2.22759 5.60396 3.51035 -0.293208 0.106097 0.388354
0.19728 11.68741 1.10327 0.237478 -1.090988 -1.096599
5.58501 3.02315 15.46432 0.124035 0.152731 -0.238097
6.11149 8.98418 4.67601 0.150351 0.364694 -0.517891
2.30001 10.08692 0.16529 -0.281620 0.894935 -0.040755
15.01224 7.43788 8.50407 0.302895 0.699369 -0.646970
2.43952 8.89181 7.40184 0.799579 -0.239677 0.096306
1.98599 10.45663 9.57491 0.747443 0.950588 -0.210353
3.97279 12.99153 9.15535 1.142716 -1.640582 -0.620691
6.92891 11.96901 2.89070 -0.658698 0.124599 0.158846
7.28485 12.54053 1.37465 1.060728 2.422051 0.012684
8.50369 13.24051 4.54057 -0.158506 -0.081458 0.337149
7.00126 15.72678 15.68704 -0.317878 -0.886881 -0.436292
14.40713 12.31362 2.98298 -0.841221 0.318148 0.214546
5.90801 10.03648 8.65940 0.927173 -0.117747 -0.068498
6.92528 13.96718 13.17147 0.289814 0.422236 0.483570
11.94287 13.48142 3.06004 0.672538 -0.295647 -0.097579
10.63994 1.07637 8.44757 0.092164 -0.060797 0.824587
0.37390 5.83593 12.43329 -0.591531 0.359048 -0.200557
13.52340 5.52327 5.09386 3.891387 -2.726231 2.034182
16.00503 10.24841 11.47522 0.340273 -0.475280 0.517450
11.46611 8.13673 16.38102 -0.445567 -0.572973 0.626100
11.70447 11.55889 0.29223 0.420971 -0.319993 -0.764578
6.98388 4.07324 6.76123 -2.279531 0.147903 -0.811334
6.09097 3.76294 8.25229 0.993986 2.386162 0.804353
5.54800 3.08320 6.68580 0.009529 1.848790 -2.960802
16.90207 11.43754 12.74839 0.791806 0.961931 -0.001478
1.37266 12.07857 11.98781 0.357683 0.377108 -0.039533
0.07587 11.39643 10.98136 0.035103 0.415699 -0.246289
5.71661 13.50542 15.74883 -0.342381 0.209202 -0.067265
4.32310 14.58729 15.99480 -0.256852 0.231865 -0.086703
4.60804 13.23314 0.11501 -0.079762 0.031788 0.141233
1.47520 14.57645 9.19685 -2.442021 1.441896 0.627550
2.50377 15.98218 8.82729 0.142567 0.487123 -0.165139
2.98109 14.84654 10.11208 0.385380 2.162377 2.478843
7.85685 10.26882 4.24830 -0.065219 -0.998002 1.522858
8.47526 11.49332 5.37486 -1.073557 -1.322217 0.189068
9.15718 11.37273 3.73752 -0.254293 -1.298380 -0.201756
9.56283 2.40966 3.74172 0.131427 -0.655376 -0.883885
8.81305 1.89089 2.22305 0.788410 -0.359569 0.345660
8.37019 3.44638 2.95026 1.169312 0.107193 0.459464
6.91879 15.52556 7.15329 -1.007799 0.226027 0.921138
7.34492 14.10654 5.83140 -0.556469 -0.956553 -0.093068
6.96692 15.45689 5.75509 -0.529164 0.642094 -0.650946
12.58778 1.13367 2.11215 0.149716 0.018679 0.106471
10.90382 1.27797 1.55235 -0.204349 0.136092 0.033830
11.89905 16.89942 1.02898 -0.053315 -0.287937 -0.184981
13.04133 6.10870 3.99960 -3.608067 -0.559697 -2.800402
12.93941 6.72219 5.69104 -3.494152 0.804320 2.203566
11.49336 6.69360 4.65428 -1.125599 -0.623343 0.306424
14.09490 8.30975 9.95247 0.298104 -0.605269 -0.560633
12.94098 7.42737 10.97909 -0.548650 -0.532156 -0.362634
14.27695 6.55714 10.19410 0.181007 -0.221764 0.315276
13.44534 10.08394 12.38722 -1.410256 -0.135856 -0.459576
13.77152 8.52215 11.60335 0.254766 0.677665 0.915123
14.54404 9.99604 10.99006 -1.172152 -0.271648 -1.488834
2.26126 4.18854 14.46669 -0.577915 -0.205354 0.287358
2.91183 3.56906 16.00505 -0.221399 0.073755 0.040906
1.24874 3.17092 15.51883 -0.548736 0.159009 -0.160633
1.34988 7.61606 10.60119 -0.187520 -0.239200 -0.019116
16.74375 8.37828 10.70414 -0.250038 -0.149471 0.018428
1.00506 9.08864 9.66792 -0.269950 -0.882352 0.315708
7.89901 5.14887 6.55406 -0.943332 -1.374880 -4.290532
7.72057 4.34384 8.15188 -0.902194 -3.413820 1.249356
9.35501 4.56348 7.43457 3.302599 -3.513999 -1.431891
5.71479 11.04368 16.44505 -1.000716 -1.565761 -0.876607
7.35898 10.35373 16.47818 0.268707 -1.712437 -0.648669
5.97621 9.33645 16.01124 -0.259370 -0.502190 -0.319209
8.71635 15.96179 1.80428 0.038690 -0.224112 -0.444057
8.64048 0.02546 3.22392 0.250634 -0.480569 -1.301842
8.23596 15.30071 3.38524 0.432371 -0.240083 -0.370709
9.03080 16.92913 4.66733 0.123048 -0.155787 0.901861
7.43911 16.14944 4.50263 -0.056236 0.475912 0.608567
7.83676 0.05978 5.97909 0.177354 0.263078 0.057212
4.83101 6.30696 9.81351 -0.325490 0.030299 0.349689
4.46396 7.92309 9.16998 -0.338127 -0.239558 -0.041608
3.68752 7.36546 10.67405 -0.048588 0.048404 0.152057
1.43314 2.09472 11.64307 0.399004 -0.017669 0.044511
1.55164 3.40097 12.84366 0.543814 -0.641824 -0.409274
0.25331 3.42618 11.62359 0.357232 -0.623355 -0.680729
6.56210 6.89494 14.00209 0.479703 -0.104681 -0.049580
7.38396 7.57745 12.57381 1.126563 -0.631355 0.288284
7.43770 5.82930 12.87806 0.166466 -0.049585 0.077003
-----------------------------------------------------------------------------------
total drift: 0.035949 0.017548 -0.069083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1479911139 eV
energy without entropy= -1798.0769893957 energy(sigma->0) = -1798.12432387
d Force = 0.3104787E-02[ 0.307E-02, 0.314E-02] d Energy = 0.3104675E-02 0.113E-06
d Force =-0.1149279E+00[-0.115E+00,-0.115E+00] d Ewald =-0.1149277E+00-0.225E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 10 -------------------------------------------
--------------------------------------------
Iteration 10( 1) number of electron 1312.0000301 magnetization
--------------------------------------------
Iteration 10( 2) number of electron 1312.0000301 magnetization
--------------------------------------------
Iteration 10( 3) number of electron 1312.0000301 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.5270233 -504.0905258 -538.4557161 -6.6076053 -3.6553144 41.9877937
in kB -172.6839390 -164.3888485 -175.5956730 -2.1548047 -1.1920338 13.6926300
external PRESSURE = -170.8894868 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.69 kB
total pressure = -168.20 kB
Total+kin. -169.827 -161.901 -172.865 -2.261 -1.049 13.611
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12280 1.34775 16.78329 0.226680 -0.777960 0.054309
4.14093 1.63386 6.54725 -2.395677 -0.999383 -1.520737
1.38320 3.75073 1.97382 -1.271236 -0.296459 -0.784537
4.16061 4.05700 4.14036 0.731424 0.492368 1.221675
1.77565 1.76739 8.61138 0.035342 0.980923 0.089010
4.09502 1.03253 14.66240 -1.009247 -0.752098 -1.370094
2.40337 4.13516 10.64731 0.627937 0.719757 -1.456601
4.58565 3.98259 13.03890 0.198249 -0.107178 -0.478646
1.39457 5.48131 16.38195 -1.150536 1.164858 0.861184
4.99318 5.44851 6.84803 -2.342562 1.185406 -1.030514
0.98036 10.59574 2.66146 -0.680427 -0.167139 2.092078
3.99208 10.73195 3.83719 -1.063573 1.034222 -1.735384
2.62862 6.34162 8.69247 0.742847 -2.168561 -0.148527
3.99680 6.59339 15.27581 -0.709372 0.492765 0.587038
1.40493 9.62220 12.04950 0.993213 -0.708599 1.659440
4.21181 9.19734 13.33644 -0.202765 0.297967 -0.400668
1.24584 13.26479 0.27547 -0.169920 1.139533 -0.976953
4.00533 13.26010 5.88603 -1.327420 -0.471594 -0.267602
1.53003 15.85497 2.12903 -0.368790 0.258440 -0.164299
4.11217 16.17667 4.30163 -0.404807 0.022952 -0.346491
1.48529 12.63317 7.78000 -0.662794 -0.342662 -3.418427
3.62590 12.44348 15.00087 -1.415678 -0.661872 -1.227037
1.20211 16.34170 10.87312 -2.599471 2.393487 2.592220
3.84180 15.28910 12.83080 -0.728903 -0.066640 0.288767
6.88448 1.21079 16.74547 0.745703 -0.797335 0.243434
8.16588 2.78813 6.41113 1.581591 -5.012245 -1.812130
7.01153 3.81528 2.00677 -0.904973 0.455901 -1.185256
10.06288 4.15631 4.24980 0.506537 -0.158056 -0.447102
6.65564 1.48840 8.76912 0.989289 -1.343894 1.529340
9.64681 1.55565 14.56514 0.111570 0.187987 -0.440962
7.19075 3.98383 11.03294 0.156570 -0.595500 0.452174
9.97352 4.17312 12.53009 0.340341 0.310271 0.164867
6.73048 6.66203 0.02228 0.714444 -0.218078 0.566584
9.77788 6.66994 6.79618 2.139372 3.150176 -0.344156
6.06016 9.65103 1.45259 -2.342897 -1.720151 0.455724
10.02439 9.58454 5.20168 0.885284 -0.442016 0.604965
7.09416 6.38462 8.91869 -1.921132 1.817833 1.651459
8.99540 7.03287 14.35306 1.929383 -0.036942 0.713572
6.78084 9.00887 11.19453 2.282378 0.021560 0.537661
9.73737 10.00527 12.46133 0.213190 -0.332346 -0.576519
8.04813 13.04990 15.66161 2.306825 0.814633 -0.711824
10.01664 12.21334 6.75281 0.553276 -0.216076 3.132899
6.38072 16.55820 2.34496 -1.692234 0.323558 -1.271329
7.27845 1.58323 4.11583 -2.053115 0.274457 0.103491
7.09819 13.62190 7.76427 0.354884 -1.863656 1.896499
10.46078 13.16626 13.94624 0.175377 -0.192435 0.125141
6.57416 15.68922 10.39021 0.684523 -0.859210 -0.610945
9.59709 15.92455 12.30383 0.355178 -0.367362 -0.011441
12.48558 1.94906 16.78559 0.775937 1.036195 -1.347674
16.02066 1.44067 6.62003 0.317214 -0.052932 0.272980
12.97628 4.37227 2.17473 -0.646128 -0.499809 -1.650848
15.86454 3.84034 4.27076 1.245501 -0.250223 0.267386
13.43610 1.47416 8.95524 1.446687 0.193269 2.363989
15.24573 1.38238 14.76577 -0.656831 -0.626871 0.048359
12.79739 4.41781 10.67480 -0.586609 0.496934 -0.175524
14.98773 4.46019 13.25702 -2.489207 0.691735 0.142609
13.58244 7.25865 1.11286 0.747790 -0.908297 1.186750
15.95300 6.64291 5.90395 4.272175 0.625181 0.224504
12.95461 8.57490 4.04964 0.203253 4.462767 -2.238982
15.86868 9.80850 4.92601 0.739580 -0.379311 -0.884494
12.47750 7.04984 8.60018 -4.207218 2.316297 2.309301
15.50883 6.68192 15.65677 -0.368717 -0.360992 0.124686
12.18857 9.87362 10.27146 -2.367518 0.429490 -2.903582
16.30828 9.71020 14.27406 2.254637 -1.357885 2.335193
13.00856 13.74389 15.99369 1.364869 0.142303 -1.340979
15.55851 12.87427 6.47777 0.172979 0.562132 -0.097147
14.09670 14.92678 1.84515 0.464737 0.823139 -0.658434
16.04955 15.64209 4.31042 0.078329 -0.236187 -1.021568
12.71819 12.95693 8.66858 -0.838272 0.002817 0.430174
15.96510 12.86053 15.13411 0.145136 -0.335556 0.194791
12.74029 15.72578 10.85533 0.405256 0.511869 0.195608
15.55600 15.38816 12.81985 0.340814 -0.134543 -0.918502
0.33875 16.97255 1.02016 3.848768 0.466228 -0.110568
3.19044 2.99352 5.50686 3.832618 -1.060325 -0.585191
2.26922 2.51013 0.80434 -4.077365 -0.325020 0.855198
4.97423 5.58811 4.98450 -1.442119 -2.754637 2.087616
5.57129 2.97891 3.18982 -1.215459 7.328791 -0.530446
2.81597 0.57632 7.54555 0.173732 4.105213 0.356799
0.40264 2.60513 7.46748 0.032151 -3.926787 0.591381
0.92404 1.10480 10.22102 2.014822 -2.561739 -2.786724
3.98518 2.09415 12.97693 1.375055 1.931364 3.183838
3.04273 3.05677 9.23340 -3.846009 -0.942965 1.423500
4.06691 4.67534 14.77854 3.113222 3.348021 -3.389585
6.50032 4.10836 12.84623 -2.882217 -0.755263 -3.217243
3.81203 4.97932 11.62227 -0.777263 -3.889117 1.424506
2.18637 0.50092 15.29108 1.333469 2.529023 1.924620
16.52954 2.37343 15.99550 0.210753 -3.939216 -0.873955
0.41827 4.96684 0.90741 3.922427 -1.183188 -0.737649
4.82067 12.46490 4.29821 -3.026582 -1.158868 2.237318
4.25471 10.16625 1.98396 3.602957 0.770209 2.677471
2.09032 10.81294 4.21078 1.875232 -0.923497 -3.895445
3.25383 5.10565 7.45426 2.486977 3.301990 0.849142
1.46284 5.48436 9.85326 3.731234 -0.998239 -0.730652
3.09659 7.77675 14.06905 4.646590 -0.004665 1.124213
4.71899 10.70490 14.64916 -3.457933 -0.111286 -2.366019
5.84356 8.25593 12.70569 -3.557733 4.941589 -2.062572
3.28377 9.88670 11.90852 -1.460712 -2.075398 3.555076
2.91155 6.55808 16.80752 -0.228602 -1.750763 -3.901181
0.31059 6.41719 15.15311 -1.759742 -0.565618 4.566420
3.33377 15.05030 5.61040 3.156080 -1.128368 -2.279424
2.44499 14.65944 0.89743 -3.865033 -0.280269 1.304912
5.14424 0.52796 5.29218 -4.351670 -0.995845 1.245032
5.27702 15.27730 3.15682 -0.449874 3.868252 1.067423
2.75065 0.02189 3.16643 0.419189 -3.883974 0.244695
2.36580 12.28139 6.13060 1.942427 2.994847 2.839474
16.84361 13.65249 7.62830 1.085258 -3.337151 -1.785047
3.09767 13.44581 13.37595 2.171080 1.369401 1.678262
4.91969 16.27207 14.18180 -3.653792 1.343949 -1.799741
4.85786 14.87247 11.13428 1.009172 2.143771 1.797431
2.21601 16.42588 12.54538 1.309406 -2.330545 -2.617422
2.05411 11.95609 16.03870 2.236383 3.616402 0.376399
16.69923 14.04234 16.42587 1.650485 -3.962623 -1.201243
6.17044 16.62581 0.52754 1.202878 3.177928 1.937923
9.57032 2.59843 5.25258 -0.759661 2.947708 4.492562
7.90416 2.31023 1.10259 -5.089907 0.355542 -4.353026
10.91136 5.49904 5.58570 -3.815007 -0.937026 0.444971
11.54549 3.33372 3.09815 0.828590 3.613211 0.260250
8.43190 4.95529 3.11869 0.205843 0.202046 0.237278
8.18131 1.42929 7.68373 -3.120891 2.428997 0.145521
5.29322 2.55224 7.90660 -2.242250 -10.069017 3.177249
5.97978 16.74969 8.91436 2.415744 1.452626 2.426534
8.83435 2.86631 13.42258 4.010610 -0.013102 0.477604
7.18231 2.09257 10.55817 -1.119235 2.866772 -2.574519
10.41174 5.74767 13.71933 -2.992198 -0.710120 -1.058467
11.66778 3.31691 11.87488 -1.198949 3.748981 -0.905125
8.97429 4.71129 11.02209 -2.114593 -2.627143 2.850597
8.15139 0.51735 15.38329 0.552855 3.939881 0.912005
6.13553 4.84359 0.50367 2.490227 2.198770 1.335067
8.96479 7.97001 5.66761 3.719945 0.326412 1.323192
6.46041 7.75419 1.65061 -0.192548 1.252558 -3.402015
10.80292 10.47062 6.67875 -2.701691 1.716457 -2.280011
11.26825 9.37688 3.69799 1.116175 -1.145579 3.729992
8.49035 5.58482 7.81358 2.040624 15.965959 7.842494
5.79425 7.01271 7.71843 1.568010 -3.674917 0.016791
6.15039 4.99683 9.86549 4.145213 -0.081518 1.223301
9.69514 8.95402 14.20395 -0.909293 -1.360224 -2.542680
7.89344 7.69692 10.21117 -3.554194 -0.131092 -0.643110
10.88449 11.70027 12.64602 -2.839397 -0.342227 2.379714
10.60151 9.00660 11.05663 0.990433 3.914098 1.701878
7.92070 10.46668 11.86890 1.458218 -3.936764 -0.083687
8.62334 6.65946 16.34393 -2.921078 0.804673 -1.821448
5.69549 7.36230 15.61228 -2.089863 -3.110621 2.199445
6.70626 2.66530 5.42522 4.322648 -2.561192 -1.634368
5.95012 1.16307 3.01648 3.090845 -6.596831 -0.815024
8.21188 12.03277 7.52555 1.075399 3.254800 -0.863614
5.12759 13.11476 7.61417 1.507277 0.625548 -2.592976
9.08540 14.32002 13.26484 4.358716 1.406143 -1.113915
7.57083 14.23791 9.60034 -3.129920 1.621702 -1.686588
10.64551 0.23708 13.46507 -4.012051 0.194924 0.018830
10.75472 15.38027 10.78534 1.603763 1.719751 3.140413
7.80292 16.73588 11.66727 0.819241 -3.552486 -1.211171
9.77715 12.42711 15.47467 -2.115730 2.143049 -3.045150
14.90784 2.59729 5.49016 3.813499 0.306587 -0.276359
13.57857 3.44477 0.50099 -3.145047 -0.852390 1.848706
16.95291 5.11347 5.28206 -3.612319 -0.035144 -0.943393
0.09762 2.80126 3.13194 -0.179039 3.885065 0.053396
14.55326 4.96933 3.28101 -0.707155 -4.047188 -1.103042
14.97033 0.54833 8.07307 -0.826057 3.704800 -1.430263
13.04431 0.66508 10.66668 0.492299 -2.347567 -2.961454
14.61960 2.52105 13.25635 2.077145 1.749586 3.000815
13.78359 3.38461 9.24385 -2.240118 -1.813320 2.362805
14.32214 5.37226 14.80226 3.311111 0.838980 -1.123981
14.16847 5.34859 11.70795 -1.123296 -4.189131 1.314006
13.60664 0.73127 15.68672 1.390262 3.977665 0.066138
10.82390 2.62818 15.85538 0.693630 -3.256902 -1.168759
12.24515 6.00076 1.65946 4.120981 -0.818548 0.535915
16.88705 8.34852 5.73934 -4.069991 0.309501 -1.718008
14.02868 8.51071 2.47857 -3.328636 -2.494277 0.636068
16.59071 11.56530 5.45286 -3.740804 -0.939794 1.424833
16.26139 9.74039 3.08666 2.522848 1.910273 3.224072
13.95552 9.61305 5.33149 1.531407 -1.453414 -3.272070
10.73724 7.61814 8.16223 -0.460036 -3.571652 -3.674849
11.62372 5.78042 9.82069 3.127065 -2.708410 -0.037309
15.01829 8.53871 15.24264 4.065538 -1.103168 -1.484197
12.60482 9.01778 8.59209 -0.844003 0.937833 3.121341
16.92900 11.19720 15.33811 -3.846206 0.298381 -2.392043
0.84207 8.80383 13.65737 -2.172214 3.266064 -1.356424
15.21561 6.41559 0.52423 -2.783986 2.507032 -2.335292
14.83894 14.34437 5.32069 3.510999 -0.616492 0.623325
13.96772 15.20474 16.90914 -1.583099 -2.803931 1.346313
16.95643 0.05416 5.49102 -3.516050 0.037322 0.072813
0.48691 14.73412 3.40157 -0.428858 4.137827 -0.507787
14.99683 16.36595 2.84321 0.300561 -3.503289 0.997204
14.05175 11.92910 7.52121 0.585363 3.717415 0.080349
11.17347 13.55119 7.62364 0.777325 -3.923313 0.180881
11.94399 11.85175 10.14553 2.188826 -1.205435 -3.067876
16.20155 13.57459 13.32497 -1.751217 2.201000 2.861692
13.63993 14.61816 9.42612 -3.523084 -1.045225 1.164178
16.27690 16.78321 14.09315 -3.400088 0.463932 -1.035246
16.35198 15.64014 11.05855 1.871581 0.734921 3.522052
13.54094 15.31451 12.64580 2.487662 0.989397 -3.232926
14.17327 12.38954 15.47945 1.821885 3.633273 0.023629
12.03400 14.28431 14.40065 -1.346616 -3.113897 2.066804
2.77318 4.86988 2.91927 -0.029530 -2.347038 0.404967
0.63688 12.32544 1.86305 0.668267 0.670397 -0.255133
5.25371 2.12198 15.97851 0.670799 -2.279018 -0.626112
6.01724 3.93791 7.17827 -2.615611 5.578947 -0.218796
0.60170 11.30956 11.92914 2.910529 0.379728 -0.131904
4.67831 13.56097 16.07509 -0.563238 -0.511912 -0.154811
2.13784 15.33115 9.61991 -2.143523 5.111739 1.210256
8.74353 10.80661 4.57436 0.436893 -3.466542 1.914733
8.64899 2.42266 3.15512 -0.998994 -2.973406 -0.254361
7.56083 14.93706 6.50215 1.528395 -1.669200 1.533438
11.90713 0.96023 1.27617 0.277353 0.149191 -0.667495
12.57209 6.84198 4.66565 -9.250443 5.537194 -3.055796
13.56154 7.37006 10.08825 1.843833 -0.908006 -0.696700
13.63978 9.58565 11.43405 -2.620442 0.059569 -0.395295
2.01924 3.93774 15.50256 -0.733907 0.503069 0.258277
0.81410 8.56565 10.60456 0.666167 -0.001681 1.630282
8.29583 4.36770 7.21880 2.467986 -3.925921 -1.303004
6.30505 10.14640 16.65806 -1.963839 -4.372610 -1.240320
8.18232 16.17173 2.73167 -0.188298 -1.020556 -2.921240
7.96866 0.01376 4.89812 -0.508916 1.949387 2.238273
4.05470 7.06010 9.69108 -1.339224 -0.462987 -0.119359
1.29379 3.16109 11.80963 1.888899 -0.787075 -1.302412
7.42923 6.81106 13.34595 1.940743 -0.877006 0.940757
4.85987 9.23809 5.08747 -1.059391 -0.221374 0.881434
2.02672 9.37393 1.26374 -1.647622 -1.710945 0.531478
15.51124 6.31684 7.96640 0.498504 -1.357399 0.240043
1.59235 7.89374 7.67092 -0.830532 -1.134473 -0.347301
1.02156 10.77082 8.69899 -1.131158 0.884016 -1.227282
2.83754 13.68921 9.03411 2.730085 -6.932651 -3.357210
7.43234 10.75041 2.64586 -1.506634 -1.914653 -3.078712
7.04452 11.96683 0.19322 2.724263 5.686161 2.596770
9.76663 12.84122 4.73164 4.161228 5.922526 0.584920
8.09697 15.12253 16.16746 1.356251 -0.863270 0.605502
15.14523 13.10822 2.19969 0.203462 0.271257 -0.565802
5.33575 9.81033 9.84888 -0.315687 1.065346 0.794108
7.00497 12.79396 13.81515 -0.832956 -1.735028 -0.350523
12.12184 14.72903 2.61309 -0.715073 2.047586 0.825718
11.72533 1.29835 7.69748 0.653739 0.030125 -1.154751
0.10142 4.73954 13.15495 -3.169924 1.799111 1.776420
14.17256 6.67963 4.84077 14.174059 -0.771680 1.547934
15.29393 10.50394 12.57862 0.138952 0.684512 4.010918
12.78409 8.36142 16.47231 0.257260 0.448093 -0.046619
11.61827 12.89621 0.35685 0.248368 0.236305 0.557808
3.31030 5.41557 2.14811 0.340551 0.097568 -0.458023
1.68587 12.46008 2.12961 1.362990 -0.584402 -0.305730
4.61867 2.42278 16.81242 -0.225695 -0.128360 0.329550
2.22757 5.60384 3.51023 -0.295274 0.108293 0.391295
0.19777 11.68727 1.10337 0.235752 -1.093607 -1.100352
5.58491 3.02307 15.46431 0.124727 0.154821 -0.238839
6.11135 8.98414 4.67592 0.154538 0.363958 -0.519394
2.29983 10.08698 0.16541 -0.281261 0.895238 -0.041838
15.01226 7.43810 8.50425 0.305357 0.693517 -0.649350
2.43948 8.89177 7.40188 0.800760 -0.238201 0.095955
1.98626 10.45668 9.57493 0.743076 0.951449 -0.213972
3.97282 12.99146 9.15523 1.143862 -1.640105 -0.619812
6.92892 11.96927 2.89058 -0.656818 0.120417 0.157985
7.28472 12.54039 1.37442 1.062044 2.424757 0.018220
8.50377 13.24047 4.54050 -0.160092 -0.080992 0.337079
7.00116 15.72660 15.68706 -0.318523 -0.886131 -0.436412
14.40744 12.31361 2.98273 -0.845364 0.314220 0.218848
5.90784 10.03652 8.65936 0.927165 -0.117794 -0.068234
6.92490 13.96688 13.17132 0.289934 0.425834 0.482297
11.94286 13.48149 3.05997 0.672306 -0.297367 -0.096856
10.64000 1.07606 8.44739 0.090412 -0.061390 0.825979
0.37365 5.83597 12.43329 -0.590989 0.360028 -0.201422
13.52327 5.52344 5.09392 3.892370 -2.728546 2.036730
16.00501 10.24854 11.47543 0.343047 -0.476633 0.512630
11.46639 8.13652 16.38083 -0.451063 -0.574082 0.625814
11.70467 11.55896 0.29216 0.420794 -0.320940 -0.764468
6.98391 4.07314 6.76103 -2.280715 0.148852 -0.809829
6.09055 3.76299 8.25218 0.995184 2.387032 0.806430
5.54802 3.08324 6.68579 0.009529 1.849519 -2.959077
16.90261 11.43765 12.74827 0.783214 0.962923 0.007956
1.37277 12.07851 11.98770 0.358574 0.377341 -0.039552
0.07586 11.39659 10.98163 0.032452 0.415892 -0.251749
5.71681 13.50547 15.74884 -0.349051 0.209994 -0.065950
4.32296 14.58739 15.99507 -0.255393 0.228558 -0.087061
4.60807 13.23297 0.11494 -0.079763 0.032015 0.140025
1.47541 14.57648 9.19677 -2.446047 1.439734 0.625708
2.50386 15.98237 8.82737 0.141788 0.485668 -0.164211
2.98109 14.84675 10.11222 0.387312 2.159470 2.478144
7.85685 10.26898 4.24841 -0.067153 -0.999546 1.521491
8.47537 11.49321 5.37457 -1.075323 -1.316823 0.196431
9.15727 11.37297 3.73762 -0.255706 -1.301964 -0.200212
9.56286 2.40959 3.74188 0.129186 -0.656781 -0.885563
8.81302 1.89063 2.22295 0.788080 -0.356202 0.349073
8.37049 3.44649 2.95057 1.166406 0.107595 0.456461
6.91897 15.52539 7.15307 -1.012830 0.231569 0.927440
7.34499 14.10637 5.83149 -0.555572 -0.955473 -0.092854
6.96690 15.45684 5.75504 -0.529272 0.641115 -0.651182
12.58800 1.13365 2.11219 0.146219 0.018009 0.102899
10.90408 1.27812 1.55210 -0.211174 0.137760 0.036713
11.89906 16.89943 1.02895 -0.053616 -0.287674 -0.184820
13.04154 6.10851 3.99964 -3.610575 -0.556575 -2.798910
12.93941 6.72238 5.69104 -3.496190 0.805769 2.199755
11.49324 6.69363 4.65441 -1.121811 -0.622833 0.303521
14.09476 8.30957 9.95258 0.301742 -0.599277 -0.561619
12.94088 7.42742 10.97908 -0.548486 -0.531914 -0.362790
14.27671 6.55717 10.19420 0.185174 -0.225861 0.315619
13.44520 10.08405 12.38743 -1.408031 -0.139640 -0.466876
13.77175 8.52239 11.60343 0.254715 0.670018 0.915903
14.54389 9.99604 10.99022 -1.167071 -0.268848 -1.491666
2.26122 4.18873 14.46661 -0.577806 -0.206278 0.288916
2.91172 3.56918 16.00512 -0.218747 0.072699 0.041088
1.24887 3.17096 15.51879 -0.552009 0.155878 -0.160908
1.35000 7.61613 10.60081 -0.188459 -0.238619 -0.017315
16.74374 8.37816 10.70403 -0.250747 -0.149647 0.018418
1.00517 9.08861 9.66784 -0.271336 -0.882595 0.318610
7.89883 5.14890 6.55402 -0.942097 -1.376700 -4.288138
7.72050 4.34355 8.15178 -0.900987 -3.412208 1.249584
9.35533 4.56364 7.43444 3.295335 -3.513795 -1.432971
5.71444 11.04380 16.44486 -0.993013 -1.574547 -0.873381
7.35894 10.35379 16.47801 0.269351 -1.712681 -0.648993
5.97610 9.33631 16.01154 -0.259450 -0.503597 -0.321202
8.71642 15.96188 1.80433 0.038355 -0.224392 -0.444328
8.64066 0.02539 3.22390 0.250405 -0.478869 -1.300339
8.23588 15.30081 3.38518 0.432730 -0.242016 -0.369489
9.03068 16.92908 4.66750 0.127040 -0.156799 0.900505
7.43894 16.14938 4.50254 -0.054638 0.477943 0.609831
7.83662 0.05975 5.97904 0.177054 0.262893 0.060149
4.83101 6.30705 9.81351 -0.322639 0.026891 0.350295
4.46396 7.92291 9.16974 -0.338325 -0.238946 -0.039912
3.68742 7.36533 10.67410 -0.047574 0.049237 0.151158
1.43306 2.09469 11.64323 0.398314 -0.016978 0.043372
1.55200 3.40077 12.84372 0.541755 -0.640667 -0.412006
0.25345 3.42637 11.62362 0.355286 -0.623091 -0.680656
6.56207 6.89498 14.00237 0.482306 -0.104074 -0.053635
7.38426 7.57721 12.57345 1.124873 -0.632877 0.291775
7.43760 5.82950 12.87818 0.166402 -0.058840 0.073795
-----------------------------------------------------------------------------------
total drift: 0.035387 0.019993 -0.068014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1514639698 eV
energy without entropy= -1798.0804572238 energy(sigma->0) = -1798.12779505
d Force = 0.3472061E-02[ 0.343E-02, 0.351E-02] d Energy = 0.3472856E-02-0.795E-06
d Force =-0.1141652E+00[-0.114E+00,-0.114E+00] d Ewald =-0.1141652E+00-0.227E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 11 -------------------------------------------
--------------------------------------------
Iteration 11( 1) number of electron 1312.0000300 magnetization
--------------------------------------------
Iteration 11( 2) number of electron 1312.0000300 magnetization
--------------------------------------------
Iteration 11( 3) number of electron 1312.0000300 magnetization
--------------------------------------------
Iteration 11( 4) number of electron 1312.0000300 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.4935361 -504.0581312 -538.4261619 -6.5835036 -3.6568625 41.9609464
in kB -172.6730185 -164.3782843 -175.5860351 -2.1469449 -1.1925386 13.6838748
external PRESSURE = -170.8791126 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.69 kB
total pressure = -168.19 kB
Total+kin. -169.816 -161.889 -172.855 -2.254 -1.049 13.602
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12281 1.34769 16.78330 0.226292 -0.777043 0.054138
4.14090 1.63386 6.54727 -2.394914 -0.999298 -1.520574
1.38316 3.75070 1.97382 -1.270643 -0.296501 -0.783932
4.16059 4.05700 4.14033 0.732553 0.492267 1.222151
1.77565 1.76740 8.61143 0.035093 0.980740 0.088523
4.09498 1.03252 14.66242 -1.008751 -0.752227 -1.369920
2.40337 4.13511 10.64730 0.628893 0.721396 -1.457748
4.58559 3.98261 13.03885 0.198997 -0.106946 -0.478246
1.39459 5.48129 16.38199 -1.150819 1.164528 0.860116
4.99321 5.44848 6.84800 -2.343528 1.186792 -1.030992
0.98035 10.59576 2.66145 -0.680229 -0.166914 2.093190
3.99211 10.73196 3.83721 -1.064290 1.034231 -1.735953
2.62864 6.34168 8.69248 0.742932 -2.170165 -0.148433
3.99681 6.59342 15.27580 -0.709782 0.491695 0.586559
1.40487 9.62218 12.04946 0.994633 -0.708561 1.659922
4.21182 9.19731 13.33647 -0.203046 0.298337 -0.402371
1.24581 13.26478 0.27546 -0.169724 1.139846 -0.977039
4.00537 13.26009 5.88600 -1.327723 -0.471631 -0.267398
1.53000 15.85496 2.12900 -0.368397 0.258209 -0.163984
4.11209 16.17665 4.30162 -0.404219 0.023219 -0.346720
1.48532 12.63317 7.77996 -0.664100 -0.342531 -3.418116
3.62596 12.44351 15.00088 -1.416699 -0.663039 -1.228213
1.20214 16.34169 10.87311 -2.600898 2.393599 2.593228
3.84174 15.28916 12.83082 -0.728325 -0.067086 0.288506
6.88443 1.21081 16.74549 0.746482 -0.797829 0.242889
8.16588 2.78812 6.41110 1.582914 -5.011519 -1.810057
7.01153 3.81525 2.00675 -0.903301 0.455175 -1.184304
10.06284 4.15631 4.24978 0.507179 -0.157380 -0.447093
6.65558 1.48839 8.76916 0.989735 -1.343715 1.528660
9.64678 1.55569 14.56513 0.111323 0.187548 -0.440512
7.19074 3.98384 11.03295 0.156190 -0.595665 0.452307
9.97355 4.17312 12.53008 0.339997 0.310405 0.165107
6.73048 6.66204 0.02228 0.714418 -0.218617 0.566769
9.77787 6.66997 6.79617 2.138540 3.149165 -0.343974
6.06015 9.65102 1.45262 -2.342073 -1.719243 0.455263
10.02436 9.58454 5.20174 0.886135 -0.442167 0.604316
7.09417 6.38462 8.91876 -1.921622 1.816647 1.650421
8.99534 7.03286 14.35308 1.930061 -0.037070 0.713722
6.78083 9.00886 11.19452 2.281738 0.022217 0.537993
9.73739 10.00523 12.46129 0.212521 -0.332173 -0.576480
8.04813 13.04989 15.66167 2.307552 0.816229 -0.712358
10.01663 12.21336 6.75290 0.552558 -0.216100 3.131379
6.38071 16.55819 2.34497 -1.691660 0.324181 -1.271713
7.27847 1.58325 4.11584 -2.052868 0.272657 0.103148
7.09816 13.62184 7.76427 0.354907 -1.863639 1.896517
10.46081 13.16631 13.94618 0.174801 -0.192682 0.125737
6.57419 15.68927 10.39020 0.684701 -0.859403 -0.610155
9.59707 15.92452 12.30385 0.355531 -0.367093 -0.011283
12.48558 1.94906 16.78556 0.776256 1.036083 -1.347794
16.02069 1.44065 6.62000 0.317161 -0.053163 0.273022
12.97626 4.37225 2.17471 -0.646476 -0.499740 -1.650809
15.86453 3.84033 4.27078 1.245855 -0.249850 0.267985
13.43612 1.47414 8.95520 1.446442 0.193150 2.364240
15.24573 1.38238 14.76573 -0.657142 -0.626327 0.048488
12.79739 4.41785 10.67479 -0.587072 0.496762 -0.175966
14.98772 4.46016 13.25703 -2.488263 0.691927 0.143107
13.58249 7.25867 1.11288 0.747130 -0.908557 1.187114
15.95302 6.64296 5.90397 4.270393 0.623998 0.222601
12.95462 8.57492 4.04971 0.203516 4.459705 -2.238861
15.86873 9.80846 4.92603 0.738665 -0.379169 -0.885081
12.47745 7.04987 8.60015 -4.205476 2.316417 2.309591
15.50885 6.68193 15.65674 -0.368748 -0.361003 0.125135
12.18858 9.87364 10.27146 -2.367190 0.429085 -2.903582
16.30831 9.71019 14.27402 2.254564 -1.357787 2.335060
13.00856 13.74388 15.99368 1.364938 0.142536 -1.340670
15.55851 12.87424 6.47776 0.173205 0.562556 -0.096827
14.09673 14.92676 1.84513 0.463705 0.823300 -0.657982
16.04957 15.64208 4.31047 0.078216 -0.236486 -1.022008
12.71815 12.95694 8.66862 -0.837368 0.002902 0.429830
15.96506 12.86051 15.13409 0.146178 -0.335768 0.195131
12.74031 15.72576 10.85532 0.405028 0.511994 0.195974
15.55601 15.38816 12.81987 0.340897 -0.134084 -0.919089
0.33872 16.97255 1.02020 3.848731 0.465997 -0.110737
3.19046 2.99358 5.50690 3.832133 -1.060498 -0.585137
2.26918 2.51012 0.80428 -4.077033 -0.325376 0.855111
4.97424 5.58805 4.98450 -1.442441 -2.753903 2.087021
5.57123 2.97892 3.18987 -1.216051 7.327363 -0.529703
2.81598 0.57631 7.54554 0.173623 4.105470 0.357017
0.40265 2.60509 7.46755 0.032183 -3.926668 0.591297
0.92399 1.10478 10.22103 2.015666 -2.562725 -2.786957
3.98517 2.09413 12.97693 1.374616 1.931576 3.183576
3.04275 3.05676 9.23342 -3.846418 -0.943021 1.423564
4.06689 4.67542 14.77856 3.112914 3.348064 -3.389452
6.50028 4.10836 12.84623 -2.882254 -0.755127 -3.217457
3.81199 4.97935 11.62230 -0.777348 -3.889501 1.424352
2.18639 0.50088 15.29104 1.333540 2.528867 1.924539
16.52962 2.37344 15.99546 0.210694 -3.939472 -0.873781
0.41828 4.96685 0.90743 3.922447 -1.183329 -0.737306
4.82067 12.46495 4.29824 -3.026695 -1.158712 2.237747
4.25464 10.16630 1.98399 3.603051 0.770090 2.677744
2.09032 10.81296 4.21078 1.875377 -0.923643 -3.895099
3.25380 5.10566 7.45424 2.487225 3.302302 0.849315
1.46283 5.48438 9.85329 3.731767 -0.998767 -0.730802
3.09660 7.77678 14.06903 4.646666 -0.004635 1.124391
4.71903 10.70496 14.64922 -3.458370 -0.110735 -2.366038
5.84353 8.25599 12.70563 -3.556401 4.940325 -2.061907
3.28378 9.88673 11.90850 -1.461401 -2.076155 3.555657
2.91153 6.55803 16.80748 -0.228608 -1.750461 -3.900857
0.31061 6.41718 15.15317 -1.759858 -0.565248 4.565903
3.33380 15.05037 5.61041 3.155920 -1.128448 -2.279681
2.44504 14.65936 0.89743 -3.865508 -0.279747 1.304828
5.14422 0.52805 5.29217 -4.351891 -0.995804 1.245282
5.27704 15.27731 3.15677 -0.450187 3.868468 1.067666
2.75068 0.02185 3.16634 0.418766 -3.883914 0.245068
2.36575 12.28139 6.13060 1.942891 2.995137 2.840036
16.84359 13.65246 7.62831 1.085179 -3.337262 -1.785420
3.09765 13.44584 13.37594 2.171019 1.369822 1.678039
4.91972 16.27213 14.18177 -3.654446 1.343751 -1.799736
4.85788 14.87246 11.13433 1.008547 2.143956 1.796965
2.21599 16.42587 12.54535 1.309548 -2.330606 -2.617706
2.05412 11.95606 16.03873 2.236270 3.616711 0.376561
16.69927 14.04233 16.42588 1.650201 -3.962834 -1.201613
6.17045 16.62585 0.52748 1.202428 3.177928 1.938347
9.57028 2.59841 5.25264 -0.759165 2.946505 4.491786
7.90418 2.31025 1.10254 -5.089615 0.355538 -4.352384
10.91136 5.49904 5.58564 -3.813954 -0.936764 0.445629
11.54547 3.33370 3.09814 0.829255 3.612549 0.259971
8.43191 4.95529 3.11873 0.205948 0.202448 0.237737
8.18135 1.42933 7.68380 -3.121446 2.429311 0.144978
5.29324 2.55222 7.90660 -2.242714 -10.071054 3.177166
5.97980 16.74981 8.91432 2.415339 1.451947 2.427097
8.83430 2.86634 13.42262 4.010670 -0.013091 0.477260
7.18230 2.09257 10.55819 -1.119554 2.866795 -2.574828
10.41177 5.74769 13.71934 -2.992060 -0.710324 -1.058763
11.66781 3.31690 11.87488 -1.198873 3.749143 -0.905245
8.97430 4.71126 11.02205 -2.114557 -2.626940 2.850714
8.15143 0.51737 15.38329 0.552900 3.939742 0.911525
6.13552 4.84356 0.50368 2.489617 2.198904 1.334425
8.96471 7.96996 5.66762 3.720156 0.326255 1.323706
6.46042 7.75421 1.65063 -0.192743 1.252243 -3.401659
10.80292 10.47063 6.67871 -2.701440 1.716031 -2.279448
11.26823 9.37689 3.69791 1.116672 -1.145907 3.730563
8.49026 5.58477 7.81359 2.039589 15.964402 7.844197
5.79423 7.01268 7.71845 1.568099 -3.674663 0.016889
6.15031 4.99685 9.86553 4.145860 -0.081639 1.223222
9.69514 8.95400 14.20401 -0.909343 -1.360425 -2.542973
7.89346 7.69694 10.21119 -3.554068 -0.131484 -0.643321
10.88455 11.70028 12.64601 -2.839302 -0.341932 2.379672
10.60148 9.00660 11.05659 0.990624 3.914185 1.701985
7.92068 10.46667 11.86884 1.458618 -3.937116 -0.083673
8.62340 6.65942 16.34390 -2.920990 0.804911 -1.821697
5.69550 7.36229 15.61223 -2.089994 -3.109985 2.199492
6.70629 2.66533 5.42526 4.322465 -2.562225 -1.635272
5.95016 1.16301 3.01642 3.091073 -6.596095 -0.814321
8.21193 12.03267 7.52550 1.075541 3.255258 -0.863070
5.12756 13.11476 7.61417 1.506707 0.625333 -2.592543
9.08538 14.32010 13.26485 4.358394 1.405715 -1.114169
7.57085 14.23786 9.60044 -3.130089 1.622081 -1.686957
10.64553 0.23710 13.46503 -4.011989 0.194773 0.018637
10.75472 15.38021 10.78542 1.603779 1.719754 3.139959
7.80290 16.73587 11.66728 0.818966 -3.552317 -1.211568
9.77710 12.42714 15.47463 -2.115055 2.143239 -3.045591
14.90788 2.59725 5.49015 3.813315 0.306873 -0.276078
13.57856 3.44472 0.50094 -3.144579 -0.851920 1.848680
16.95293 5.11343 5.28209 -3.613120 -0.034958 -0.943531
0.09771 2.80119 3.13202 -0.179274 3.885242 0.052970
14.55326 4.96926 3.28099 -0.706993 -4.045941 -1.101687
14.97033 0.54827 8.07303 -0.825978 3.705035 -1.430138
13.04429 0.66506 10.66667 0.492491 -2.347563 -2.961687
14.61961 2.52106 13.25644 2.077210 1.749505 3.000396
13.78353 3.38465 9.24376 -2.239671 -1.813468 2.362843
14.32218 5.37225 14.80230 3.311072 0.839085 -1.124356
14.16851 5.34864 11.70793 -1.123392 -4.189673 1.314133
13.60655 0.73134 15.68672 1.390829 3.977336 0.065870
10.82392 2.62818 15.85544 0.693865 -3.256601 -1.168908
12.24512 6.00079 1.65949 4.121176 -0.818528 0.535957
16.88704 8.34846 5.73936 -4.070077 0.309373 -1.717944
14.02865 8.51082 2.47860 -3.327559 -2.494745 0.636256
16.59067 11.56538 5.45284 -3.740510 -0.940160 1.425150
16.26134 9.74039 3.08670 2.522750 1.909760 3.224385
13.95553 9.61300 5.33152 1.531262 -1.454001 -3.271537
10.73721 7.61814 8.16226 -0.460041 -3.571415 -3.674687
11.62371 5.78038 9.82069 3.127320 -2.708163 -0.037173
15.01832 8.53873 15.24265 4.065680 -1.103398 -1.484341
12.60483 9.01778 8.59206 -0.843739 0.937204 3.121209
16.92898 11.19722 15.33813 -3.846522 0.298540 -2.392337
0.84210 8.80380 13.65735 -2.172574 3.266279 -1.356588
15.21557 6.41558 0.52419 -2.783694 2.507248 -2.334734
14.83893 14.34434 5.32069 3.511186 -0.616224 0.623251
13.96771 15.20473 16.90925 -1.582586 -2.803615 1.345798
16.95643 0.05418 5.49102 -3.515977 0.037337 0.072976
0.48691 14.73416 3.40161 -0.428871 4.137650 -0.507660
14.99686 16.36590 2.84317 0.300481 -3.503068 0.997328
14.05170 11.92913 7.52123 0.585316 3.717173 0.080498
11.17347 13.55118 7.62361 0.777221 -3.923723 0.181433
11.94406 11.85179 10.14560 2.188605 -1.205634 -3.068338
16.20156 13.57462 13.32500 -1.751588 2.201105 2.861655
13.63988 14.61815 9.42608 -3.523225 -1.045275 1.164424
16.27686 16.78323 14.09308 -3.400157 0.463871 -1.035132
16.35194 15.64021 11.05852 1.872096 0.734716 3.522291
13.54092 15.31457 12.64576 2.487777 0.989114 -3.233006
14.17324 12.38953 15.47947 1.821791 3.633399 0.023449
12.03397 14.28432 14.40064 -1.346258 -3.113923 2.066635
2.77324 4.86987 2.91929 -0.031795 -2.350909 0.405296
0.63699 12.32546 1.86306 0.666411 0.672023 -0.252965
5.25372 2.12196 15.97852 0.667581 -2.280105 -0.622833
6.01728 3.93803 7.17821 -2.615378 5.577560 -0.222559
0.60175 11.30957 11.92914 2.919549 0.378291 -0.135475
4.67826 13.56096 16.07501 -0.557625 -0.508645 -0.153231
2.13784 15.33118 9.61993 -2.137399 5.109701 1.206139
8.74356 10.80656 4.57439 0.441517 -3.467184 1.906381
8.64904 2.42262 3.15505 -0.995907 -2.975616 -0.254134
7.56083 14.93703 6.50212 1.532706 -1.675090 1.527286
11.90716 0.96023 1.27616 0.287522 0.147927 -0.666761
12.57202 6.84188 4.66563 -9.249752 5.536827 -3.056165
13.56155 7.37005 10.08831 1.834302 -0.909267 -0.697013
13.63979 9.58562 11.43403 -2.627384 0.068394 -0.386254
2.01924 3.93771 15.50248 -0.733205 0.508562 0.257406
0.81405 8.56566 10.60459 0.669071 -0.001882 1.625083
8.29587 4.36771 7.21882 2.473066 -3.923914 -1.304914
6.30509 10.14635 16.65806 -1.971700 -4.362520 -1.239996
8.18232 16.17181 2.73169 -0.188052 -1.020661 -2.923343
7.96866 0.01363 4.89818 -0.515415 1.950196 2.234834
4.05475 7.06006 9.69114 -1.343241 -0.459991 -0.120799
1.29386 3.16114 11.80957 1.890247 -0.789418 -1.297277
7.42915 6.81099 13.34597 1.938737 -0.865770 0.943471
4.85994 9.23810 5.08741 -1.063807 -0.220741 0.883452
2.02676 9.37391 1.26381 -1.648401 -1.710971 0.532173
15.51121 6.31681 7.96641 0.495800 -1.351431 0.241889
1.59235 7.89374 7.67091 -0.831886 -1.135862 -0.346958
1.02154 10.77080 8.69897 -1.126259 0.883630 -1.223311
2.83760 13.68921 9.03409 2.727105 -6.925057 -3.354443
7.43235 10.75044 2.64587 -1.508106 -1.910338 -3.077369
7.04451 11.96684 0.19319 2.721302 5.682621 2.590361
9.76663 12.84120 4.73166 4.163459 5.922952 0.586046
8.09695 15.12257 16.16746 1.357029 -0.863977 0.605574
15.14520 13.10821 2.19961 0.208163 0.274902 -0.570249
5.33570 9.81031 9.84891 -0.315758 1.065211 0.793774
7.00501 12.79394 13.81519 -0.832645 -1.739197 -0.349622
12.12181 14.72905 2.61305 -0.714190 2.049187 0.825059
11.72533 1.29840 7.69748 0.655569 0.030826 -1.156371
0.10142 4.73958 13.15497 -3.170080 1.797547 1.776261
14.17258 6.67961 4.84078 14.176872 -0.767200 1.550410
15.29399 10.50394 12.57863 0.136421 0.686011 4.015957
12.78410 8.36138 16.47232 0.262858 0.449594 -0.046409
11.61832 12.89623 0.35683 0.248042 0.236531 0.557725
3.30998 5.41572 2.14817 0.343667 0.099106 -0.461224
1.68590 12.46009 2.12950 1.366839 -0.584303 -0.304512
4.61868 2.42268 16.81259 -0.224000 -0.128918 0.326725
2.22755 5.60372 3.51010 -0.297428 0.110521 0.394334
0.19826 11.68712 1.10348 0.233840 -1.096418 -1.104254
5.58481 3.02299 15.46431 0.125338 0.156793 -0.239526
6.11121 8.98411 4.67583 0.158709 0.363157 -0.520862
2.29964 10.08703 0.16553 -0.280918 0.895504 -0.042901
15.01228 7.43831 8.50444 0.307678 0.687920 -0.651860
2.43943 8.89172 7.40191 0.801952 -0.236631 0.095563
1.98654 10.45673 9.57494 0.738725 0.952349 -0.217588
3.97284 12.99138 9.15511 1.144760 -1.638923 -0.618753
6.92893 11.96954 2.89047 -0.655042 0.116379 0.157199
7.28459 12.54025 1.37418 1.063405 2.427736 0.024052
8.50384 13.24043 4.54043 -0.161864 -0.080442 0.337061
7.00106 15.72642 15.68707 -0.319324 -0.885301 -0.436671
14.40775 12.31360 2.98249 -0.849492 0.310272 0.223178
5.90767 10.03657 8.65932 0.927074 -0.117837 -0.067916
6.92451 13.96658 13.17117 0.290086 0.429354 0.480967
11.94284 13.48157 3.05989 0.672132 -0.299068 -0.096164
10.64006 1.07575 8.44720 0.088674 -0.061986 0.827414
0.37340 5.83601 12.43329 -0.590672 0.360764 -0.201931
13.52313 5.52361 5.09399 3.893367 -2.730588 2.038876
16.00499 10.24867 11.47564 0.345810 -0.477922 0.507928
11.46667 8.13632 16.38063 -0.456556 -0.575226 0.625539
11.70487 11.55903 0.29210 0.420747 -0.321843 -0.764373
6.98395 4.07305 6.76083 -2.281829 0.149920 -0.808344
6.09013 3.76305 8.25207 0.996405 2.387788 0.808561
5.54804 3.08329 6.68577 0.009522 1.850581 -2.957322
16.90315 11.43776 12.74816 0.774872 0.963867 0.017075
1.37288 12.07844 11.98759 0.359722 0.377664 -0.039759
0.07584 11.39675 10.98189 0.029763 0.416025 -0.257376
5.71701 13.50552 15.74884 -0.356080 0.210826 -0.064546
4.32281 14.58749 15.99535 -0.253891 0.224958 -0.087435
4.60810 13.23280 0.11486 -0.079786 0.032392 0.138506
1.47563 14.57651 9.19670 -2.449620 1.437502 0.623988
2.50396 15.98256 8.82745 0.140856 0.483682 -0.162895
2.98110 14.84695 10.11237 0.389255 2.156048 2.477113
7.85684 10.26914 4.24852 -0.069366 -1.001391 1.520079
8.47547 11.49310 5.37428 -1.077262 -1.311233 0.204113
9.15736 11.37321 3.73772 -0.256872 -1.305427 -0.198976
9.56288 2.40951 3.74203 0.126998 -0.658300 -0.887220
8.81299 1.89036 2.22284 0.787753 -0.352978 0.352457
8.37079 3.44659 2.95088 1.163580 0.107721 0.453494
6.91914 15.52522 7.15285 -1.017808 0.237050 0.933679
7.34507 14.10619 5.83158 -0.554671 -0.954298 -0.092582
6.96687 15.45679 5.75500 -0.529292 0.640102 -0.651324
12.58822 1.13364 2.11222 0.142815 0.017337 0.099342
10.90434 1.27827 1.55186 -0.217994 0.139434 0.039622
11.89907 16.89944 1.02891 -0.053840 -0.287457 -0.184635
13.04175 6.10833 3.99968 -3.612997 -0.553972 -2.797597
12.93940 6.72256 5.69103 -3.497203 0.806504 2.197280
11.49312 6.69366 4.65454 -1.119422 -0.622778 0.301981
14.09462 8.30939 9.95269 0.305304 -0.593322 -0.562703
12.94078 7.42747 10.97908 -0.548234 -0.531732 -0.362984
14.27646 6.55719 10.19429 0.189345 -0.229941 0.315934
13.44506 10.08415 12.38764 -1.405701 -0.143701 -0.474791
13.77198 8.52262 11.60350 0.254621 0.662353 0.916594
14.54375 9.99605 10.99038 -1.162027 -0.266027 -1.494394
2.26118 4.18891 14.46654 -0.577709 -0.207120 0.290344
2.91160 3.56929 16.00519 -0.216100 0.071590 0.041277
1.24900 3.17100 15.51875 -0.555364 0.152683 -0.161158
1.35012 7.61620 10.60043 -0.189371 -0.238120 -0.015577
16.74373 8.37804 10.70392 -0.251599 -0.149796 0.018421
1.00527 9.08857 9.66776 -0.272696 -0.882731 0.321331
7.89866 5.14892 6.55397 -0.940775 -1.378522 -4.285670
7.72042 4.34324 8.15168 -0.899790 -3.410549 1.249900
9.35565 4.56379 7.43430 3.288006 -3.513540 -1.434036
5.71409 11.04392 16.44466 -0.985501 -1.583277 -0.870222
7.35891 10.35386 16.47784 0.269951 -1.713101 -0.649429
5.97599 9.33616 16.01185 -0.259619 -0.505069 -0.323216
8.71648 15.96197 1.80438 0.038061 -0.224693 -0.444632
8.64084 0.02533 3.22387 0.250247 -0.477077 -1.298771
8.23580 15.30091 3.38511 0.433104 -0.243997 -0.368185
9.03057 16.92904 4.66766 0.131086 -0.157782 0.899164
7.43877 16.14932 4.50246 -0.053071 0.479873 0.611152
7.83648 0.05971 5.97899 0.176757 0.262679 0.063263
4.83100 6.30715 9.81350 -0.319618 0.023365 0.350944
4.46395 7.92272 9.16949 -0.338554 -0.238177 -0.038370
3.68733 7.36521 10.67414 -0.046657 0.050109 0.150369
1.43298 2.09465 11.64339 0.398025 -0.015701 0.042240
1.55236 3.40058 12.84378 0.539366 -0.639526 -0.415272
0.25359 3.42656 11.62364 0.354232 -0.623031 -0.680360
6.56204 6.89502 14.00264 0.484864 -0.103430 -0.057597
7.38455 7.57696 12.57310 1.123162 -0.634374 0.295187
7.43751 5.82971 12.87829 0.166319 -0.068152 0.070520
-----------------------------------------------------------------------------------
total drift: 0.034879 0.018430 -0.067936
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1553058594 eV
energy without entropy= -1798.0843276737 energy(sigma->0) = -1798.13164646
d Force = 0.3839134E-02[ 0.380E-02, 0.388E-02] d Energy = 0.3841890E-02-0.276E-05
d Force =-0.1134001E+00[-0.113E+00,-0.113E+00] d Ewald =-0.1134002E+00 0.980E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 12 -------------------------------------------
--------------------------------------------
Iteration 12( 1) number of electron 1312.0000299 magnetization
--------------------------------------------
Iteration 12( 2) number of electron 1312.0000299 magnetization
--------------------------------------------
Iteration 12( 3) number of electron 1312.0000299 magnetization
--------------------------------------------
Iteration 12( 4) number of electron 1312.0000299 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.4811453 -504.0426041 -538.4359732 -6.5767949 -3.6543722 41.9227705
in kB -172.6689777 -164.3732208 -175.5892347 -2.1447571 -1.1917265 13.6714253
external PRESSURE = -170.8771444 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.69 kB
total pressure = -168.18 kB
Total+kin. -169.812 -161.882 -172.857 -2.253 -1.048 13.590
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12282 1.34763 16.78332 0.226080 -0.776152 0.053897
4.14088 1.63386 6.54729 -2.393996 -0.999244 -1.520462
1.38313 3.75068 1.97382 -1.269874 -0.296518 -0.783448
4.16057 4.05701 4.14029 0.733548 0.492316 1.222611
1.77565 1.76740 8.61148 0.034522 0.980421 0.088574
4.09494 1.03252 14.66243 -1.008235 -0.752245 -1.369814
2.40337 4.13507 10.64730 0.629941 0.723146 -1.458878
4.58552 3.98263 13.03880 0.199781 -0.106867 -0.477780
1.39461 5.48127 16.38203 -1.150730 1.163908 0.858963
4.99324 5.44844 6.84796 -2.344400 1.188252 -1.031328
0.98034 10.59578 2.66144 -0.679912 -0.166653 2.094237
3.99213 10.73198 3.83722 -1.064853 1.034116 -1.736527
2.62866 6.34174 8.69249 0.743182 -2.171631 -0.148167
3.99683 6.59344 15.27579 -0.710387 0.490458 0.586025
1.40482 9.62215 12.04942 0.995874 -0.708339 1.660594
4.21183 9.19727 13.33650 -0.203686 0.298679 -0.404039
1.24579 13.26476 0.27545 -0.169679 1.140226 -0.977319
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14.09448 8.30920 9.95280 0.308965 -0.587154 -0.563717
12.94068 7.42752 10.97908 -0.548066 -0.531472 -0.363023
14.27622 6.55722 10.19439 0.193519 -0.234083 0.316280
13.44492 10.08426 12.38785 -1.403254 -0.147680 -0.482637
13.77222 8.52286 11.60358 0.254457 0.654824 0.917247
14.54360 9.99605 10.99054 -1.157107 -0.263249 -1.496977
2.26114 4.18910 14.46646 -0.577557 -0.208033 0.291818
2.91148 3.56940 16.00527 -0.213427 0.070524 0.041454
1.24914 3.17105 15.51871 -0.558681 0.149492 -0.161435
1.35024 7.61627 10.60004 -0.190257 -0.237605 -0.013699
16.74372 8.37791 10.70381 -0.252382 -0.149924 0.018443
1.00537 9.08854 9.66767 -0.274070 -0.882845 0.324146
7.89849 5.14894 6.55392 -0.939488 -1.380328 -4.283097
7.72035 4.34294 8.15158 -0.898473 -3.408833 1.250026
9.35598 4.56394 7.43417 3.280423 -3.513258 -1.435142
5.71374 11.04404 16.44447 -0.978015 -1.591913 -0.866917
7.35887 10.35392 16.47767 0.270806 -1.713300 -0.649759
5.97589 9.33602 16.01216 -0.259651 -0.506558 -0.325463
8.71655 15.96206 1.80444 0.037773 -0.225025 -0.444976
8.64102 0.02526 3.22384 0.250038 -0.475266 -1.297198
8.23573 15.30100 3.38505 0.433491 -0.246015 -0.366910
9.03046 16.92899 4.66783 0.135239 -0.158851 0.897771
7.43860 16.14926 4.50237 -0.051527 0.481788 0.612362
7.83633 0.05967 5.97893 0.176453 0.262515 0.066323
4.83099 6.30725 9.81350 -0.316711 0.019927 0.351571
4.46395 7.92254 9.16925 -0.338797 -0.237594 -0.036660
3.68724 7.36508 10.67419 -0.045658 0.050948 0.149434
1.43290 2.09462 11.64356 0.397500 -0.014469 0.041130
1.55272 3.40038 12.84383 0.537111 -0.638325 -0.418379
0.25374 3.42674 11.62366 0.352525 -0.622819 -0.680190
6.56201 6.89506 14.00291 0.487390 -0.102773 -0.061571
7.38485 7.57672 12.57274 1.121437 -0.635776 0.298622
7.43742 5.82991 12.87841 0.166203 -0.077584 0.067252
-----------------------------------------------------------------------------------
total drift: 0.033482 0.019209 -0.067227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1595119417 eV
energy without entropy= -1798.0888216771 energy(sigma->0) = -1798.13594852
d Force = 0.4206856E-02[ 0.417E-02, 0.425E-02] d Energy = 0.4206082E-02 0.774E-06
d Force =-0.1126327E+00[-0.113E+00,-0.113E+00] d Ewald =-0.1126328E+00 0.154E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 13 -------------------------------------------
--------------------------------------------
Iteration 13( 1) number of electron 1312.0000298 magnetization
--------------------------------------------
Iteration 13( 2) number of electron 1312.0000298 magnetization
--------------------------------------------
Iteration 13( 3) number of electron 1312.0000298 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.4289667 -503.9831735 -538.4128227 -6.5668334 -3.6440755 41.9110427
in kB -172.6519618 -164.3538399 -175.5816851 -2.1415086 -1.1883687 13.6676008
external PRESSURE = -170.8624956 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.69 kB
total pressure = -168.17 kB
Total+kin. -169.795 -161.860 -172.849 -2.251 -1.044 13.586
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12284 1.34757 16.78333 0.225878 -0.775308 0.053792
4.14085 1.63385 6.54731 -2.393095 -0.999058 -1.520106
1.38309 3.75065 1.97382 -1.269313 -0.296623 -0.782866
4.16054 4.05701 4.14025 0.734769 0.492148 1.222956
1.77565 1.76740 8.61153 0.033848 0.980220 0.088619
4.09489 1.03251 14.66244 -1.007723 -0.752235 -1.369677
2.40338 4.13502 10.64730 0.630877 0.724663 -1.459887
4.58546 3.98264 13.03875 0.200519 -0.106812 -0.477310
1.39463 5.48126 16.38207 -1.151075 1.163518 0.857820
4.99328 5.44841 6.84793 -2.345185 1.189563 -1.031807
0.98033 10.59580 2.66143 -0.679708 -0.166511 2.095477
3.99216 10.73199 3.83724 -1.065419 1.033980 -1.737011
2.62868 6.34179 8.69250 0.743020 -2.173144 -0.148114
3.99685 6.59347 15.27578 -0.710792 0.489154 0.585658
1.40476 9.62212 12.04937 0.996883 -0.708188 1.661039
4.21184 9.19724 13.33654 -0.204265 0.299058 -0.405640
1.24576 13.26475 0.27544 -0.169763 1.140687 -0.977495
4.00545 13.26007 5.88595 -1.328601 -0.472285 -0.266655
1.52994 15.85495 2.12895 -0.367768 0.257867 -0.163232
4.11194 16.17660 4.30161 -0.402978 0.023893 -0.347407
1.48537 12.63318 7.77990 -0.661224 -0.343000 -3.415390
3.62607 12.44358 15.00090 -1.419026 -0.665422 -1.230776
1.20221 16.34166 10.87308 -2.602606 2.394473 2.590641
3.84163 15.28927 12.83087 -0.727135 -0.067609 0.288044
6.88431 1.21084 16.74551 0.747511 -0.798871 0.241883
8.16587 2.78811 6.41103 1.585999 -5.010500 -1.805577
7.01154 3.81519 2.00671 -0.899766 0.453589 -1.182204
10.06276 4.15631 4.24974 0.508136 -0.156785 -0.447097
6.65548 1.48838 8.76924 0.991201 -1.343117 1.527187
9.64672 1.55576 14.56513 0.110246 0.186260 -0.440278
7.19072 3.98386 11.03297 0.155405 -0.596424 0.452616
9.97362 4.17311 12.53006 0.339557 0.310381 0.164656
6.73048 6.66205 0.02228 0.714495 -0.219254 0.567473
9.77784 6.67003 6.79616 2.135781 3.147294 -0.343822
6.06013 9.65101 1.45268 -2.339914 -1.717035 0.454585
10.02432 9.58453 5.20184 0.887608 -0.442291 0.601517
7.09419 6.38463 8.91888 -1.922703 1.813632 1.647990
8.99523 7.03282 14.35314 1.931390 -0.037180 0.714474
6.78083 9.00883 11.19449 2.280263 0.023068 0.538529
9.73744 10.00516 12.46119 0.211886 -0.331681 -0.575745
8.04812 13.04987 15.66177 2.309653 0.819019 -0.713190
10.01662 12.21340 6.75307 0.551060 -0.216323 3.127281
6.38067 16.55819 2.34498 -1.690455 0.325314 -1.272485
7.27852 1.58329 4.11586 -2.051918 0.268820 0.102610
7.09811 13.62172 7.76428 0.353939 -1.862984 1.895477
10.46087 13.16639 13.94608 0.174337 -0.192633 0.128377
6.57426 15.68936 10.39019 0.684873 -0.859232 -0.608224
9.59701 15.92446 12.30389 0.356074 -0.366746 -0.011270
12.48557 1.94906 16.78551 0.777328 1.035647 -1.347756
16.02076 1.44061 6.61995 0.316188 -0.053696 0.273076
12.97620 4.37222 2.17467 -0.647198 -0.498698 -1.650273
15.86450 3.84033 4.27082 1.245177 -0.251510 0.268227
13.43616 1.47410 8.95511 1.444842 0.193187 2.364020
15.24574 1.38237 14.76565 -0.657284 -0.625209 0.048522
12.79738 4.41794 10.67478 -0.587429 0.495630 -0.177483
14.98771 4.46012 13.25704 -2.486664 0.692691 0.143806
13.58260 7.25873 1.11292 0.745539 -0.908090 1.186811
15.95304 6.64306 5.90403 4.273106 0.626082 0.228089
12.95465 8.57496 4.04986 0.198748 4.461646 -2.244434
15.86882 9.80837 4.92607 0.737231 -0.378247 -0.886413
12.47735 7.04994 8.60010 -4.203428 2.317080 2.313172
15.50890 6.68195 15.65667 -0.369297 -0.360447 0.126101
12.18859 9.87366 10.27145 -2.365629 0.427696 -2.903497
16.30839 9.71018 14.27395 2.254000 -1.357249 2.334552
13.00857 13.74385 15.99365 1.363778 0.141881 -1.338475
15.55852 12.87417 6.47774 0.173735 0.563652 -0.096387
14.09679 14.92673 1.84507 0.460623 0.823361 -0.657250
16.04961 15.64205 4.31056 0.077501 -0.236598 -1.023477
12.71808 12.95696 8.66869 -0.834856 0.003479 0.429186
15.96499 12.86048 15.13406 0.147019 -0.336395 0.195887
12.74034 15.72573 10.85530 0.404695 0.513144 0.196810
15.55601 15.38818 12.81990 0.340862 -0.133631 -0.920560
0.33867 16.97255 1.02027 3.849257 0.465509 -0.111307
3.19050 2.99370 5.50697 3.831551 -1.061111 -0.585483
2.26909 2.51010 0.80416 -4.076709 -0.326130 0.855121
4.97424 5.58791 4.98450 -1.442714 -2.752895 2.085790
5.57111 2.97893 3.18996 -1.216002 7.324718 -0.529253
2.81601 0.57629 7.54551 0.173594 4.105957 0.357028
0.40267 2.60501 7.46767 0.032769 -3.926088 0.590892
0.92388 1.10476 10.22105 2.016347 -2.560318 -2.787615
3.98516 2.09410 12.97694 1.373904 1.932077 3.183333
3.04277 3.05674 9.23345 -3.846451 -0.943044 1.423167
4.06685 4.67559 14.77859 3.112778 3.348221 -3.388892
6.50022 4.10837 12.84623 -2.882015 -0.754735 -3.217589
3.81190 4.97942 11.62237 -0.777035 -3.890222 1.423974
2.18643 0.50080 15.29095 1.333756 2.528802 1.924689
16.52978 2.37347 15.99540 0.210070 -3.940112 -0.873216
0.41832 4.96688 0.90746 3.922182 -1.183690 -0.736748
4.82067 12.46506 4.29831 -3.026512 -1.158460 2.238091
4.25451 10.16639 1.98406 3.604029 0.769997 2.677821
2.09032 10.81299 4.21076 1.875509 -0.923919 -3.894815
3.25374 5.10569 7.45421 2.488099 3.302138 0.849253
1.46282 5.48443 9.85335 3.731962 -0.999741 -0.730972
3.09662 7.77683 14.06898 4.647274 -0.004505 1.125062
4.71911 10.70508 14.64934 -3.458743 -0.109931 -2.365774
5.84347 8.25611 12.70550 -3.552976 4.937534 -2.059974
3.28380 9.88679 11.90845 -1.461567 -2.077086 3.556213
2.91151 6.55794 16.80740 -0.228141 -1.749380 -3.899805
0.31067 6.41718 15.15328 -1.760139 -0.564878 4.565390
3.33384 15.05049 5.61041 3.155364 -1.128391 -2.280423
2.44514 14.65922 0.89744 -3.866573 -0.278666 1.304628
5.14418 0.52823 5.29215 -4.352057 -0.995913 1.245604
5.27709 15.27732 3.15668 -0.450365 3.868031 1.067898
2.75073 0.02177 3.16617 0.418072 -3.883460 0.246001
2.36566 12.28139 6.13061 1.943747 2.995551 2.838345
16.84353 13.65241 7.62833 1.084665 -3.336846 -1.786297
3.09761 13.44590 13.37593 2.171186 1.370134 1.678226
4.91979 16.27226 14.18169 -3.655677 1.343051 -1.799239
4.85793 14.87244 11.13443 1.008237 2.144273 1.796538
2.21596 16.42585 12.54528 1.310177 -2.330485 -2.616513
2.05414 11.95600 16.03877 2.236330 3.617071 0.376919
16.69934 14.04230 16.42589 1.649830 -3.962528 -1.201769
6.17047 16.62592 0.52736 1.202204 3.177649 1.939378
9.57018 2.59838 5.25276 -0.758823 2.946896 4.489118
7.90422 2.31029 1.10246 -5.089553 0.356392 -4.350883
10.91137 5.49904 5.58553 -3.813760 -0.936408 0.442752
11.54544 3.33367 3.09811 0.828661 3.612759 0.259841
8.43194 4.95528 3.11879 0.206894 0.202518 0.238691
8.18142 1.42940 7.68395 -3.122652 2.429762 0.143113
5.29330 2.55218 7.90661 -2.243282 -10.074545 3.176508
5.97984 16.75004 8.91422 2.414955 1.450392 2.428044
8.83422 2.86640 13.42271 4.011463 -0.013272 0.477186
7.18227 2.09256 10.55824 -1.120184 2.866974 -2.575545
10.41181 5.74774 13.71935 -2.992189 -0.710867 -1.058945
11.66788 3.31690 11.87489 -1.199288 3.749564 -0.904634
8.97430 4.71121 11.02197 -2.114592 -2.626089 2.851501
8.15150 0.51741 15.38328 0.553345 3.939504 0.911048
6.13552 4.84350 0.50369 2.489882 2.198966 1.334616
8.96455 7.96987 5.66762 3.721044 0.326132 1.324837
6.46045 7.75425 1.65067 -0.193326 1.251694 -3.401717
10.80293 10.47064 6.67863 -2.701357 1.715571 -2.277775
11.26819 9.37690 3.69774 1.116876 -1.146163 3.733498
8.49007 5.58466 7.81360 2.037636 15.959941 7.846456
5.79418 7.01262 7.71849 1.568619 -3.673833 0.016908
6.15015 4.99688 9.86560 4.147565 -0.081809 1.222694
9.69514 8.95395 14.20413 -0.909831 -1.360744 -2.544065
7.89349 7.69699 10.21124 -3.553975 -0.131794 -0.643565
10.88468 11.70029 12.64601 -2.839657 -0.341654 2.378779
10.60143 9.00660 11.05652 0.990324 3.914354 1.702557
7.92064 10.46664 11.86871 1.459185 -3.937074 -0.083675
8.62351 6.65936 16.34383 -2.921541 0.805129 -1.822519
5.69553 7.36225 15.61214 -2.090237 -3.109313 2.200589
6.70636 2.66538 5.42534 4.321376 -2.563450 -1.637728
5.95026 1.16288 3.01631 3.090325 -6.591951 -0.812973
8.21202 12.03248 7.52541 1.076035 3.256011 -0.861443
5.12750 13.11476 7.61416 1.508803 0.625141 -2.593784
9.08535 14.32027 13.26486 4.357834 1.405142 -1.114881
7.57089 14.23778 9.60064 -3.129876 1.622600 -1.688111
10.64556 0.23714 13.46496 -4.012189 0.194667 0.019064
10.75473 15.38008 10.78557 1.603407 1.719614 3.139130
7.80285 16.73584 11.66728 0.818739 -3.552196 -1.212090
9.77701 12.42721 15.47455 -2.114296 2.142871 -3.045161
14.90798 2.59718 5.49012 3.813437 0.307175 -0.275963
13.57855 3.44463 0.50084 -3.144694 -0.851154 1.848772
16.95295 5.11336 5.28216 -3.616105 -0.031617 -0.944057
0.09789 2.80106 3.13217 -0.179817 3.885944 0.051414
14.55326 4.96913 3.28095 -0.707081 -4.044871 -1.100611
14.97033 0.54813 8.07294 -0.825260 3.705582 -1.429956
13.04425 0.66503 10.66664 0.492797 -2.348059 -2.961245
14.61963 2.52109 13.25661 2.076930 1.748787 2.999512
13.78341 3.38474 9.24359 -2.238291 -1.813551 2.363679
14.32226 5.37222 14.80240 3.310442 0.838915 -1.125090
14.16858 5.34874 11.70789 -1.123779 -4.190596 1.314874
13.60637 0.73148 15.68672 1.391543 3.976542 0.065610
10.82395 2.62817 15.85556 0.694197 -3.255894 -1.169041
12.24505 6.00084 1.65956 4.122171 -0.820117 0.535833
16.88702 8.34835 5.73939 -4.069646 0.309183 -1.718183
14.02859 8.51103 2.47866 -3.326191 -2.496392 0.636309
16.59059 11.56553 5.45281 -3.740089 -0.941119 1.425638
16.26124 9.74040 3.08676 2.523332 1.909370 3.224739
13.95557 9.61290 5.33159 1.531543 -1.455375 -3.270972
10.73714 7.61814 8.16232 -0.459797 -3.571222 -3.675218
11.62370 5.78031 9.82068 3.127478 -2.707189 -0.037124
15.01839 8.53878 15.24268 4.065909 -1.103867 -1.484723
12.60484 9.01778 8.59200 -0.843546 0.936536 3.121157
16.92895 11.19725 15.33819 -3.846377 0.298683 -2.392683
0.84217 8.80376 13.65732 -2.172977 3.266557 -1.356537
15.21549 6.41558 0.52411 -2.782580 2.507182 -2.333452
14.83890 14.34428 5.32068 3.511514 -0.615796 0.623274
13.96769 15.20470 16.90945 -1.581216 -2.802355 1.344535
16.95644 0.05420 5.49102 -3.515706 0.037159 0.073114
0.48690 14.73425 3.40170 -0.428564 4.136946 -0.507774
14.99692 16.36578 2.84309 0.300545 -3.502298 0.997758
14.05158 11.92920 7.52127 0.584698 3.716497 0.080699
11.17345 13.55117 7.62356 0.776464 -3.924159 0.182402
11.94420 11.85188 10.14573 2.187266 -1.205840 -3.069307
16.20160 13.57469 13.32505 -1.752070 2.201094 2.861173
13.63979 14.61813 9.42600 -3.523428 -1.045703 1.164734
16.27679 16.78328 14.09296 -3.400062 0.463887 -1.034312
16.35187 15.64036 11.05847 1.871754 0.733884 3.523712
13.54089 15.31468 12.64567 2.487566 0.988312 -3.232601
14.17320 12.38953 15.47950 1.822419 3.633561 0.022651
12.03392 14.28434 14.40061 -1.346228 -3.113527 2.065200
2.77335 4.86986 2.91933 -0.035584 -2.358718 0.405482
0.63721 12.32550 1.86306 0.663135 0.674850 -0.248966
5.25375 2.12191 15.97855 0.661366 -2.282091 -0.616086
6.01737 3.93826 7.17810 -2.614775 5.574651 -0.230065
0.60185 11.30960 11.92915 2.937731 0.375272 -0.142192
4.67817 13.56094 16.07483 -0.545858 -0.502236 -0.149859
2.13783 15.33125 9.61995 -2.134833 5.124881 1.214116
8.74364 10.80644 4.57446 0.449298 -3.469258 1.889238
8.64912 2.42253 3.15492 -0.989325 -2.979089 -0.253857
7.56084 14.93697 6.50206 1.541928 -1.686861 1.514621
11.90723 0.96025 1.27614 0.307267 0.145710 -0.665346
12.57188 6.84168 4.66557 -9.229217 5.537796 -3.059496
13.56155 7.37002 10.08843 1.816097 -0.911775 -0.696622
13.63980 9.58556 11.43397 -2.641952 0.086620 -0.367949
2.01924 3.93765 15.50233 -0.731583 0.519557 0.255738
0.81394 8.56567 10.60463 0.675025 -0.002101 1.615051
8.29595 4.36773 7.21885 2.483124 -3.918555 -1.308586
6.30517 10.14626 16.65805 -1.986558 -4.341850 -1.239720
8.18232 16.17196 2.73172 -0.187687 -1.020723 -2.927893
7.96867 0.01338 4.89831 -0.528378 1.952266 2.227299
4.05486 7.05999 9.69125 -1.350945 -0.453967 -0.123625
1.29402 3.16126 11.80946 1.893852 -0.794086 -1.286417
7.42900 6.81087 13.34600 1.934802 -0.843292 0.949294
4.86007 9.23811 5.08730 -1.072095 -0.219415 0.886892
2.02685 9.37385 1.26397 -1.649795 -1.710908 0.533102
15.51116 6.31674 7.96644 0.490447 -1.340348 0.246523
1.59235 7.89375 7.67090 -0.833923 -1.138671 -0.346232
1.02150 10.77077 8.69892 -1.117514 0.882457 -1.215536
2.83771 13.68921 9.03406 2.738592 -6.937778 -3.354814
7.43237 10.75050 2.64589 -1.511864 -1.901299 -3.074786
7.04451 11.96686 0.19314 2.716207 5.674826 2.578190
9.76663 12.84117 4.73172 4.167687 5.924209 0.588530
8.09691 15.12265 16.16746 1.358194 -0.865506 0.605666
15.14515 13.10821 2.19945 0.217556 0.282223 -0.579115
5.33560 9.81027 9.84895 -0.315123 1.064705 0.793199
7.00511 12.79391 13.81526 -0.832205 -1.747193 -0.347327
12.12176 14.72907 2.61297 -0.712399 2.052995 0.824147
11.72533 1.29851 7.69746 0.659054 0.032075 -1.159816
0.10141 4.73967 13.15501 -3.169876 1.793969 1.776418
14.17261 6.67958 4.84081 14.164659 -0.766770 1.544534
15.29410 10.50395 12.57865 0.131596 0.688767 4.027209
12.78412 8.36130 16.47234 0.274141 0.451791 -0.045874
11.61841 12.89627 0.35680 0.247837 0.237778 0.556971
3.30935 5.41603 2.14829 0.349967 0.102016 -0.467561
1.68596 12.46010 2.12929 1.374072 -0.584181 -0.302173
4.61870 2.42247 16.81292 -0.220618 -0.129962 0.321171
2.22750 5.60348 3.50985 -0.301570 0.114853 0.400315
0.19925 11.68683 1.10368 0.230041 -1.101702 -1.111800
5.58460 3.02284 15.46430 0.126675 0.160965 -0.240979
6.11093 8.98405 4.67566 0.167204 0.361619 -0.523963
2.29927 10.08715 0.16578 -0.280212 0.895940 -0.045006
15.01232 7.43874 8.50480 0.312500 0.676672 -0.656993
2.43934 8.89163 7.40198 0.804258 -0.233647 0.094762
1.98709 10.45683 9.57498 0.729762 0.954144 -0.225038
3.97290 12.99123 9.15486 1.140241 -1.642525 -0.621957
6.92895 11.97008 2.89023 -0.651432 0.107810 0.155423
7.28434 12.53998 1.37371 1.066031 2.433270 0.035298
8.50400 13.24035 4.54030 -0.164971 -0.079539 0.337062
7.00086 15.72606 15.68710 -0.320557 -0.883761 -0.436959
14.40835 12.31358 2.98201 -0.857737 0.302452 0.231693
5.90734 10.03666 8.65924 0.926997 -0.118049 -0.067215
6.92374 13.96598 13.17088 0.290350 0.436523 0.478313
11.94282 13.48172 3.05975 0.671666 -0.302444 -0.095086
10.64018 1.07513 8.44684 0.085253 -0.063118 0.830306
0.37289 5.83608 12.43328 -0.589864 0.362349 -0.203064
13.52288 5.52395 5.09412 3.893818 -2.737117 2.040840
16.00494 10.24893 11.47606 0.351344 -0.480561 0.498510
11.46723 8.13590 16.38024 -0.467539 -0.577527 0.625023
11.70527 11.55917 0.29196 0.420664 -0.323384 -0.764473
6.98400 4.07286 6.76043 -2.284024 0.152054 -0.805358
6.08929 3.76317 8.25186 0.998838 2.389200 0.812632
5.54809 3.08339 6.68572 0.009593 1.852644 -2.953665
16.90423 11.43798 12.74794 0.758330 0.965616 0.034999
1.37310 12.07832 11.98737 0.361369 0.377551 -0.040159
0.07582 11.39707 10.98242 0.024711 0.416094 -0.267949
5.71742 13.50562 15.74885 -0.369562 0.212417 -0.061847
4.32252 14.58769 15.99589 -0.250963 0.218134 -0.088235
4.60816 13.23247 0.11471 -0.079760 0.032943 0.136005
1.47604 14.57657 9.19656 -2.452283 1.438282 0.623955
2.50416 15.98294 8.82761 0.138410 0.478977 -0.158888
2.98110 14.84738 10.11267 0.381809 2.157525 2.470775
7.85684 10.26945 4.24874 -0.072639 -1.004586 1.517649
8.47568 11.49287 5.37371 -1.080811 -1.300423 0.218828
9.15754 11.37369 3.73793 -0.259575 -1.312776 -0.195815
9.56293 2.40937 3.74234 0.122671 -0.661322 -0.890417
8.81292 1.88983 2.22263 0.787135 -0.346346 0.359284
8.37140 3.44680 2.95150 1.157628 0.108085 0.447307
6.91949 15.52488 7.15241 -1.027844 0.247556 0.945909
7.34522 14.10583 5.83177 -0.553213 -0.951560 -0.091536
6.96681 15.45668 5.75490 -0.528618 0.637892 -0.651292
12.58866 1.13360 2.11230 0.135733 0.015972 0.092011
10.90486 1.27858 1.55137 -0.231745 0.142798 0.045580
11.89910 16.89946 1.02885 -0.054377 -0.286933 -0.184206
13.04215 6.10796 3.99974 -3.618117 -0.552100 -2.797120
12.93938 6.72294 5.69104 -3.495765 0.804348 2.200522
11.49287 6.69371 4.65480 -1.120435 -0.623954 0.303435
14.09434 8.30902 9.95291 0.312534 -0.580983 -0.564888
12.94058 7.42757 10.97907 -0.547862 -0.531326 -0.363180
14.27597 6.55725 10.19448 0.197722 -0.238285 0.316577
13.44477 10.08436 12.38805 -1.400743 -0.152166 -0.491367
13.77245 8.52311 11.60366 0.254265 0.647205 0.917875
14.54345 9.99605 10.99070 -1.152307 -0.260468 -1.499438
2.26109 4.18928 14.46638 -0.577441 -0.208909 0.293362
2.91136 3.56952 16.00534 -0.210793 0.069408 0.041624
1.24927 3.17109 15.51867 -0.561976 0.146333 -0.161648
1.35036 7.61634 10.59966 -0.191236 -0.237065 -0.011899
16.74371 8.37779 10.70370 -0.253139 -0.150040 0.018459
1.00548 9.08851 9.66759 -0.275487 -0.882999 0.326966
7.89832 5.14896 6.55386 -0.937958 -1.382330 -4.280382
7.72027 4.34263 8.15148 -0.897206 -3.407120 1.250136
9.35631 4.56409 7.43403 3.272950 -3.512863 -1.436255
5.71338 11.04416 16.44427 -0.970055 -1.600797 -0.863789
7.35883 10.35398 16.47750 0.270694 -1.713758 -0.650113
5.97578 9.33587 16.01246 -0.259928 -0.507972 -0.327083
8.71662 15.96215 1.80449 0.037451 -0.225327 -0.445211
8.64120 0.02519 3.22381 0.249854 -0.473507 -1.295602
8.23565 15.30110 3.38498 0.433914 -0.247944 -0.365655
9.03035 16.92894 4.66800 0.139333 -0.159832 0.896405
7.43843 16.14920 4.50229 -0.049884 0.483809 0.613691
7.83619 0.05963 5.97888 0.176209 0.262330 0.069252
4.83098 6.30735 9.81350 -0.313688 0.016409 0.352210
4.46394 7.92235 9.16900 -0.339038 -0.236873 -0.035112
3.68714 7.36496 10.67424 -0.044723 0.051795 0.148591
1.43282 2.09458 11.64372 0.397406 -0.012752 0.039967
1.55308 3.40018 12.84389 0.534621 -0.637104 -0.421911
0.25388 3.42693 11.62369 0.351649 -0.622800 -0.679883
6.56199 6.89510 14.00319 0.490010 -0.102137 -0.065583
7.38515 7.57648 12.57239 1.119699 -0.637317 0.302114
7.43733 5.83012 12.87853 0.166092 -0.086924 0.064005
-----------------------------------------------------------------------------------
total drift: 0.035325 0.017252 -0.070126
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1640878001 eV
energy without entropy= -1798.0937554063 energy(sigma->0) = -1798.14064367
d Force = 0.4574828E-02[ 0.454E-02, 0.461E-02] d Energy = 0.4575858E-02-0.103E-05
d Force =-0.1118634E+00[-0.112E+00,-0.112E+00] d Ewald =-0.1118636E+00 0.259E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 14 -------------------------------------------
--------------------------------------------
Iteration 14( 1) number of electron 1312.0000297 magnetization
--------------------------------------------
Iteration 14( 2) number of electron 1312.0000297 magnetization
--------------------------------------------
Iteration 14( 3) number of electron 1312.0000297 magnetization
--------------------------------------------
Iteration 14( 4) number of electron 1312.0000297 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.4169243 -503.9930802 -538.4197239 -6.5531360 -3.6375628 41.8953598
in kB -172.6480346 -164.3570705 -175.5839356 -2.1370417 -1.1862448 13.6624864
external PRESSURE = -170.8630136 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.70 kB
total pressure = -168.17 kB
Total+kin. -169.791 -161.861 -172.851 -2.248 -1.041 13.581
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12285 1.34751 16.78335 0.225486 -0.774441 0.053570
4.14082 1.63385 6.54732 -2.392345 -0.998905 -1.519829
1.38305 3.75062 1.97383 -1.268681 -0.296487 -0.782369
4.16052 4.05702 4.14021 0.736045 0.491873 1.223411
1.77565 1.76740 8.61158 0.033572 0.980129 0.088046
4.09485 1.03251 14.66246 -1.007299 -0.752313 -1.369667
2.40338 4.13497 10.64730 0.631760 0.726301 -1.461210
4.58539 3.98266 13.03870 0.201228 -0.106584 -0.476961
1.39465 5.48124 16.38211 -1.151106 1.163066 0.856688
4.99331 5.44838 6.84789 -2.346155 1.190952 -1.032129
0.98032 10.59583 2.66142 -0.679389 -0.166159 2.096522
3.99218 10.73201 3.83725 -1.066014 1.033892 -1.737617
2.62871 6.34185 8.69251 0.743185 -2.174913 -0.147897
3.99687 6.59349 15.27577 -0.711349 0.487937 0.585218
1.40470 9.62210 12.04933 0.998288 -0.708090 1.661701
4.21185 9.19720 13.33657 -0.204759 0.299407 -0.407312
1.24573 13.26473 0.27543 -0.169892 1.141150 -0.977983
4.00549 13.26006 5.88592 -1.328921 -0.472243 -0.266589
1.52990 15.85495 2.12892 -0.367477 0.257640 -0.162734
4.11187 16.17658 4.30160 -0.402383 0.024268 -0.347694
1.48540 12.63318 7.77986 -0.663143 -0.342813 -3.415313
3.62612 12.44361 15.00090 -1.420179 -0.666680 -1.231970
1.20225 16.34165 10.87307 -2.604459 2.394632 2.592178
3.84157 15.28933 12.83090 -0.726579 -0.068032 0.287780
6.88426 1.21085 16.74553 0.748223 -0.799476 0.241533
8.16586 2.78810 6.41099 1.587609 -5.010142 -1.803557
7.01155 3.81516 2.00668 -0.898130 0.453218 -1.181006
10.06271 4.15631 4.24972 0.508763 -0.155960 -0.447108
6.65542 1.48837 8.76928 0.991781 -1.342704 1.526225
9.64668 1.55579 14.56512 0.109877 0.185580 -0.440204
7.19072 3.98387 11.03298 0.155045 -0.596611 0.452735
9.97366 4.17311 12.53004 0.339381 0.310622 0.164535
6.73047 6.66206 0.02228 0.714528 -0.219693 0.567859
9.77782 6.67006 6.79616 2.135029 3.146048 -0.343700
6.06012 9.65100 1.45271 -2.338672 -1.715896 0.454123
10.02430 9.58453 5.20189 0.888057 -0.441982 0.600416
7.09420 6.38463 8.91894 -1.923204 1.812191 1.646809
8.99517 7.03281 14.35316 1.932189 -0.037019 0.714689
6.78082 9.00882 11.19448 2.279746 0.023664 0.538965
9.73746 10.00512 12.46115 0.211624 -0.331275 -0.575375
8.04812 13.04986 15.66182 2.310811 0.820371 -0.713690
10.01662 12.21342 6.75315 0.550529 -0.216313 3.125378
6.38066 16.55818 2.34498 -1.689886 0.325913 -1.272709
7.27854 1.58331 4.11587 -2.051472 0.266855 0.102475
7.09809 13.62166 7.76429 0.353801 -1.862873 1.895440
10.46091 13.16644 13.94602 0.174210 -0.192754 0.129760
6.57429 15.68940 10.39018 0.685016 -0.859323 -0.607310
9.59698 15.92442 12.30392 0.356506 -0.366886 -0.011256
12.48556 1.94906 16.78549 0.778030 1.035388 -1.347872
16.02079 1.44059 6.61993 0.315925 -0.054047 0.273379
12.97617 4.37220 2.17465 -0.647711 -0.498524 -1.650002
15.86449 3.84032 4.27084 1.245345 -0.251708 0.268812
13.43617 1.47407 8.95507 1.444102 0.193088 2.364054
15.24574 1.38236 14.76561 -0.657418 -0.624748 0.048428
12.79738 4.41799 10.67478 -0.587645 0.495042 -0.178295
14.98770 4.46009 13.25705 -2.485727 0.692963 0.144207
13.58266 7.25875 1.11294 0.744823 -0.907859 1.186453
15.95306 6.64311 5.90405 4.273121 0.625672 0.228522
12.95466 8.57498 4.04993 0.197867 4.460500 -2.245792
15.86887 9.80833 4.92609 0.736462 -0.377830 -0.887026
12.47730 7.04997 8.60008 -4.202220 2.317148 2.313872
15.50892 6.68196 15.65664 -0.369591 -0.360272 0.126544
12.18859 9.87367 10.27144 -2.365235 0.427204 -2.903346
16.30843 9.71017 14.27392 2.253677 -1.356770 2.334417
13.00857 13.74384 15.99363 1.362929 0.141440 -1.337235
15.55853 12.87414 6.47773 0.173904 0.564387 -0.096161
14.09683 14.92671 1.84505 0.458789 0.823400 -0.656960
16.04963 15.64204 4.31061 0.077013 -0.236626 -1.024322
12.71804 12.95697 8.66873 -0.833789 0.003750 0.428991
15.96496 12.86047 15.13405 0.147199 -0.336649 0.196361
12.74036 15.72571 10.85529 0.404549 0.513640 0.197222
15.55601 15.38819 12.81992 0.340805 -0.133393 -0.921065
0.33865 16.97255 1.02031 3.849750 0.465349 -0.111602
3.19052 2.99376 5.50701 3.831278 -1.061406 -0.585554
2.26905 2.51009 0.80410 -4.076876 -0.326581 0.855026
4.97424 5.58784 4.98450 -1.442923 -2.752663 2.085282
5.57105 2.97894 3.19001 -1.216949 7.324114 -0.528491
2.81602 0.57627 7.54549 0.173812 4.106022 0.356996
0.40267 2.60497 7.46773 0.033003 -3.925809 0.590735
0.92383 1.10474 10.22107 2.016890 -2.561103 -2.787150
3.98516 2.09408 12.97694 1.373593 1.932236 3.183321
3.04279 3.05673 9.23347 -3.846474 -0.943228 1.423098
4.06683 4.67568 14.77860 3.112770 3.348404 -3.388755
6.50019 4.10837 12.84623 -2.882025 -0.754637 -3.217764
3.81185 4.97946 11.62240 -0.776839 -3.890556 1.424018
2.18644 0.50076 15.29091 1.334070 2.528829 1.924777
16.52986 2.37348 15.99536 0.210049 -3.940494 -0.873006
0.41833 4.96689 0.90748 3.921633 -1.183717 -0.736401
4.82067 12.46511 4.29835 -3.026539 -1.158298 2.238462
4.25444 10.16644 1.98409 3.604274 0.770078 2.677827
2.09033 10.81301 4.21076 1.875559 -0.923788 -3.894306
3.25370 5.10571 7.45419 2.488340 3.301772 0.849055
1.46281 5.48445 9.85338 3.731637 -0.999972 -0.730880
3.09663 7.77686 14.06895 4.647703 -0.004410 1.125306
4.71915 10.70514 14.64940 -3.458940 -0.109406 -2.365595
5.84344 8.25617 12.70544 -3.551427 4.936144 -2.059004
3.28381 9.88682 11.90843 -1.461594 -2.077157 3.556155
2.91150 6.55790 16.80736 -0.227860 -1.748683 -3.899019
0.31069 6.41718 15.15334 -1.760515 -0.564832 4.565870
3.33387 15.05055 5.61041 3.155117 -1.128273 -2.280614
2.44520 14.65914 0.89744 -3.867095 -0.278253 1.304651
5.14416 0.52832 5.29214 -4.352291 -0.995924 1.245878
5.27711 15.27733 3.15663 -0.450461 3.867545 1.067945
2.75075 0.02173 3.16608 0.417801 -3.883402 0.246282
2.36562 12.28139 6.13062 1.944102 2.995527 2.838486
16.84350 13.65238 7.62834 1.084469 -3.336740 -1.786617
3.09759 13.44593 13.37592 2.171399 1.370560 1.678275
4.91983 16.27232 14.18166 -3.656581 1.342898 -1.799293
4.85795 14.87243 11.13449 1.007972 2.144639 1.796422
2.21594 16.42584 12.54525 1.310482 -2.330638 -2.616696
2.05415 11.95597 16.03880 2.236334 3.617097 0.377126
16.69938 14.04229 16.42590 1.649750 -3.962097 -1.201723
6.17047 16.62595 0.52730 1.202108 3.177630 1.939880
9.57013 2.59836 5.25281 -0.759398 2.946728 4.488771
7.90424 2.31031 1.10242 -5.089567 0.356361 -4.350804
10.91137 5.49905 5.58547 -3.813851 -0.936345 0.443669
11.54543 3.33366 3.09809 0.829355 3.612669 0.259043
8.43195 4.95528 3.11882 0.206986 0.201156 0.238823
8.18146 1.42943 7.68403 -3.123166 2.429743 0.142566
5.29333 2.55216 7.90662 -2.243474 -10.076838 3.176382
5.97986 16.75015 8.91417 2.414932 1.449747 2.428820
8.83418 2.86642 13.42275 4.011987 -0.013430 0.477294
7.18226 2.09255 10.55826 -1.120623 2.867066 -2.575913
10.41184 5.74776 13.71935 -2.992045 -0.711256 -1.059064
11.66792 3.31689 11.87490 -1.199474 3.749692 -0.904311
8.97431 4.71119 11.02192 -2.114610 -2.625722 2.851650
8.15153 0.51742 15.38327 0.553595 3.939681 0.910807
6.13552 4.84347 0.50370 2.489911 2.199581 1.334062
8.96447 7.96983 5.66762 3.721401 0.326210 1.325404
6.46047 7.75427 1.65069 -0.193674 1.251459 -3.401766
10.80294 10.47065 6.67859 -2.700972 1.715132 -2.276825
11.26817 9.37690 3.69766 1.117096 -1.146235 3.735017
8.48998 5.58460 7.81360 2.036177 15.957698 7.847929
5.79416 7.01259 7.71851 1.568805 -3.673106 0.017005
6.15006 4.99690 9.86564 4.148143 -0.081912 1.222573
9.69513 8.95392 14.20419 -0.910039 -1.360967 -2.544264
7.89351 7.69701 10.21127 -3.553868 -0.131970 -0.643738
10.88474 11.70029 12.64601 -2.839597 -0.341503 2.378131
10.60140 9.00660 11.05648 0.990187 3.914203 1.702609
7.92061 10.46663 11.86865 1.459122 -3.936785 -0.083856
8.62357 6.65932 16.34379 -2.921871 0.805073 -1.823036
5.69554 7.36224 15.61209 -2.090525 -3.109202 2.201120
6.70639 2.66541 5.42537 4.320325 -2.563821 -1.638732
5.95030 1.16281 3.01626 3.089561 -6.589679 -0.812628
8.21206 12.03238 7.52536 1.076071 3.256214 -0.860670
5.12747 13.11476 7.61416 1.508360 0.624903 -2.593044
9.08533 14.32036 13.26487 4.357885 1.405299 -1.115361
7.57091 14.23774 9.60074 -3.130029 1.622929 -1.688506
10.64558 0.23717 13.46492 -4.012597 0.194737 0.019217
10.75473 15.38002 10.78564 1.603236 1.719566 3.138988
7.80283 16.73583 11.66729 0.818518 -3.552447 -1.212453
9.77696 12.42724 15.47451 -2.113973 2.142378 -3.044525
14.90803 2.59715 5.49011 3.813606 0.307249 -0.276005
13.57854 3.44458 0.50079 -3.144804 -0.850944 1.848607
16.95297 5.11332 5.28219 -3.614746 -0.031934 -0.943979
0.09798 2.80099 3.13225 -0.179988 3.886226 0.050659
14.55326 4.96907 3.28093 -0.707094 -4.044728 -1.100410
14.97033 0.54807 8.07290 -0.824923 3.705822 -1.429946
13.04424 0.66502 10.66662 0.492988 -2.348422 -2.961249
14.61965 2.52110 13.25670 2.076780 1.748417 2.999113
13.78335 3.38478 9.24351 -2.237508 -1.813296 2.363822
14.32230 5.37220 14.80244 3.310241 0.838801 -1.125400
14.16861 5.34879 11.70787 -1.123828 -4.190687 1.315157
13.60628 0.73155 15.68672 1.391691 3.976058 0.065462
10.82397 2.62817 15.85562 0.694230 -3.255604 -1.169039
12.24501 6.00087 1.65960 4.122782 -0.820875 0.535574
16.88702 8.34829 5.73940 -4.069221 0.309715 -1.718134
14.02855 8.51113 2.47869 -3.325851 -2.496946 0.635987
16.59055 11.56560 5.45280 -3.740158 -0.941622 1.425871
16.26119 9.74040 3.08679 2.523623 1.909348 3.225168
13.95559 9.61284 5.33162 1.531409 -1.454848 -3.270432
10.73710 7.61814 8.16235 -0.460309 -3.570857 -3.675098
11.62369 5.78026 9.82068 3.127454 -2.706839 -0.036768
15.01842 8.53881 15.24270 4.066122 -1.104045 -1.485016
12.60485 9.01778 8.59197 -0.843287 0.936118 3.121310
16.92893 11.19726 15.33821 -3.846083 0.298605 -2.392904
0.84221 8.80373 13.65730 -2.173137 3.266664 -1.356600
15.21544 6.41558 0.52407 -2.781850 2.506972 -2.332634
14.83889 14.34425 5.32067 3.511832 -0.615744 0.623363
13.96769 15.20469 16.90956 -1.580531 -2.801877 1.344127
16.95645 0.05422 5.49102 -3.515680 0.037039 0.073231
0.48689 14.73430 3.40174 -0.428296 4.136655 -0.507798
14.99695 16.36572 2.84305 0.300842 -3.501983 0.997952
14.05152 11.92923 7.52129 0.584572 3.716111 0.080765
11.17344 13.55117 7.62353 0.775932 -3.924081 0.182723
11.94427 11.85192 10.14579 2.186676 -1.205752 -3.069458
16.20161 13.57473 13.32508 -1.752166 2.201164 2.860819
13.63975 14.61812 9.42596 -3.523413 -1.045923 1.164822
16.27675 16.78331 14.09289 -3.399966 0.463946 -1.034011
16.35183 15.64043 11.05844 1.872217 0.733599 3.523627
13.54088 15.31473 12.64563 2.487511 0.987975 -3.232454
14.17318 12.38952 15.47952 1.822974 3.633635 0.022115
12.03390 14.28435 14.40060 -1.346336 -3.113338 2.064379
2.77341 4.86985 2.91935 -0.037445 -2.362619 0.405574
0.63732 12.32552 1.86306 0.661657 0.676044 -0.247018
5.25376 2.12188 15.97856 0.658282 -2.283090 -0.612697
6.01741 3.93838 7.17804 -2.614447 5.573362 -0.233665
0.60190 11.30962 11.92915 2.946774 0.373856 -0.145550
4.67812 13.56093 16.07475 -0.539986 -0.498979 -0.148255
2.13782 15.33128 9.61997 -2.127933 5.121667 1.208435
8.74367 10.80638 4.57450 0.452526 -3.470951 1.880802
8.64917 2.42248 3.15485 -0.986047 -2.981008 -0.253532
7.56084 14.93694 6.50203 1.546198 -1.692792 1.508246
11.90726 0.96026 1.27613 0.317135 0.144462 -0.664703
12.57180 6.84158 4.66554 -9.226986 5.537311 -3.061230
13.56155 7.37001 10.08849 1.806840 -0.912892 -0.696360
13.63981 9.58552 11.43394 -2.649285 0.095795 -0.358881
2.01924 3.93762 15.50226 -0.730859 0.525065 0.254801
0.81388 8.56567 10.60465 0.677894 -0.002151 1.610143
8.29598 4.36774 7.21886 2.488314 -3.915645 -1.310381
6.30521 10.14621 16.65805 -1.993921 -4.331635 -1.240053
8.18232 16.17203 2.73174 -0.187659 -1.020878 -2.930199
7.96867 0.01325 4.89837 -0.534866 1.953150 2.223479
4.05491 7.05995 9.69131 -1.354970 -0.450823 -0.125086
1.29410 3.16131 11.80940 1.895359 -0.796192 -1.281191
7.42892 6.81081 13.34602 1.932794 -0.832051 0.952277
4.86014 9.23812 5.08724 -1.076315 -0.218661 0.888824
2.02689 9.37383 1.26404 -1.650362 -1.710836 0.533661
15.51113 6.31671 7.96645 0.488041 -1.334585 0.248895
1.59235 7.89375 7.67089 -0.834856 -1.139787 -0.345738
1.02147 10.77075 8.69890 -1.112507 0.882092 -1.211415
2.83776 13.68921 9.03404 2.733881 -6.927396 -3.351659
7.43238 10.75053 2.64590 -1.514321 -1.896703 -3.073463
7.04451 11.96687 0.19311 2.713976 5.671313 2.572179
9.76664 12.84115 4.73175 4.169769 5.925410 0.589836
8.09689 15.12269 16.16746 1.358505 -0.866240 0.605451
15.14512 13.10821 2.19937 0.222351 0.285832 -0.583500
5.33555 9.81025 9.84897 -0.314965 1.064684 0.792794
7.00516 12.79389 13.81530 -0.832110 -1.750939 -0.346350
12.12174 14.72908 2.61293 -0.711326 2.055008 0.823801
11.72533 1.29857 7.69745 0.660772 0.032743 -1.161399
0.10141 4.73972 13.15503 -3.169916 1.792426 1.776314
14.17263 6.67957 4.84083 14.164017 -0.765047 1.543704
15.29415 10.50395 12.57865 0.129460 0.690072 4.032752
12.78414 8.36126 16.47235 0.279773 0.452924 -0.045600
11.61845 12.89629 0.35679 0.247986 0.238343 0.556622
3.30904 5.41618 2.14835 0.353057 0.103485 -0.470731
1.68599 12.46011 2.12918 1.377559 -0.584154 -0.301069
4.61871 2.42236 16.81309 -0.218967 -0.130468 0.318480
2.22748 5.60336 3.50973 -0.303664 0.117086 0.403284
0.19975 11.68669 1.10378 0.228282 -1.104210 -1.115452
5.58450 3.02277 15.46429 0.127378 0.163116 -0.241775
6.11079 8.98402 4.67557 0.171409 0.360851 -0.525488
2.29909 10.08721 0.16590 -0.279865 0.896185 -0.046064
15.01233 7.43896 8.50499 0.314930 0.670986 -0.659483
2.43929 8.89159 7.40201 0.805394 -0.232150 0.094392
1.98737 10.45689 9.57499 0.725326 0.955022 -0.228669
3.97293 12.99115 9.15473 1.142045 -1.640791 -0.620221
6.92897 11.97035 2.89011 -0.649533 0.103491 0.154401
7.28421 12.53985 1.37347 1.067279 2.436027 0.040868
8.50407 13.24032 4.54023 -0.166435 -0.079173 0.337007
7.00077 15.72588 15.68712 -0.321047 -0.883072 -0.437050
14.40866 12.31357 2.98177 -0.861880 0.298533 0.235965
5.90717 10.03670 8.65920 0.926974 -0.118125 -0.066914
6.92336 13.96569 13.17073 0.290418 0.440010 0.477005
11.94281 13.48179 3.05968 0.671437 -0.304179 -0.094568
10.64024 1.07482 8.44666 0.083593 -0.063692 0.831732
0.37263 5.83612 12.43327 -0.589513 0.363012 -0.203544
13.52276 5.52412 5.09419 3.894298 -2.739936 2.042375
16.00492 10.24905 11.47627 0.354011 -0.481845 0.493946
11.46750 8.13569 16.38005 -0.472959 -0.578611 0.624729
11.70548 11.55924 0.29189 0.420572 -0.324149 -0.764587
6.98403 4.07277 6.76023 -2.285083 0.153088 -0.803895
6.08887 3.76323 8.25175 0.999979 2.389939 0.814471
5.54811 3.08345 6.68570 0.009714 1.853771 -2.951741
16.90478 11.43809 12.74783 0.750125 0.966503 0.043940
1.37321 12.07827 11.98726 0.362238 0.377538 -0.040382
0.07581 11.39723 10.98268 0.022114 0.416259 -0.273270
5.71762 13.50567 15.74886 -0.376255 0.213207 -0.060523
4.32238 14.58779 15.99616 -0.249538 0.214734 -0.088645
4.60819 13.23230 0.11463 -0.079780 0.033186 0.134778
1.47625 14.57660 9.19648 -2.456632 1.435311 0.621668
2.50426 15.98313 8.82769 0.137574 0.477288 -0.157900
2.98111 14.84759 10.11282 0.385130 2.153186 2.470329
7.85684 10.26960 4.24885 -0.073667 -1.005982 1.516802
8.47578 11.49275 5.37343 -1.082360 -1.295130 0.226033
9.15763 11.37393 3.73803 -0.260984 -1.316431 -0.194014
9.56296 2.40929 3.74249 0.120530 -0.662708 -0.891979
8.81289 1.88957 2.22252 0.786822 -0.343052 0.362688
8.37171 3.44690 2.95180 1.154734 0.108814 0.444337
6.91966 15.52471 7.15220 -1.032834 0.253008 0.952131
7.34529 14.10566 5.83186 -0.552353 -0.950362 -0.091229
6.96678 15.45663 5.75486 -0.528577 0.636829 -0.651396
12.58888 1.13358 2.11234 0.132253 0.015278 0.088441
10.90512 1.27873 1.55112 -0.238725 0.144497 0.048548
11.89911 16.89947 1.02881 -0.054659 -0.286734 -0.184046
13.04235 6.10777 3.99976 -3.620529 -0.550419 -2.796484
12.93937 6.72312 5.69104 -3.496153 0.804196 2.200380
11.49274 6.69374 4.65493 -1.119317 -0.624070 0.302743
14.09420 8.30884 9.95302 0.316240 -0.574776 -0.565897
12.94048 7.42762 10.97907 -0.547671 -0.531102 -0.363215
14.27573 6.55727 10.19458 0.201990 -0.242531 0.316921
13.44463 10.08446 12.38826 -1.398296 -0.156337 -0.499526
13.77268 8.52335 11.60374 0.254167 0.639521 0.918610
14.54331 9.99605 10.99085 -1.147388 -0.257647 -1.501976
2.26105 4.18947 14.46630 -0.577305 -0.209801 0.294798
2.91125 3.56963 16.00541 -0.208051 0.068308 0.041870
1.24940 3.17114 15.51863 -0.565319 0.143111 -0.161921
1.35048 7.61641 10.59927 -0.192161 -0.236553 -0.010090
16.74370 8.37767 10.70359 -0.253927 -0.150196 0.018466
1.00558 9.08848 9.66751 -0.276843 -0.883133 0.329747
7.89814 5.14898 6.55380 -0.936465 -1.384295 -4.277700
7.72019 4.34232 8.15139 -0.895841 -3.405350 1.250199
9.35664 4.56423 7.43389 3.265328 -3.512524 -1.437342
5.71303 11.04428 16.44407 -0.962040 -1.609681 -0.860580
7.35879 10.35404 16.47733 0.270602 -1.714050 -0.650388
5.97567 9.33573 16.01277 -0.260095 -0.509252 -0.328728
8.71668 15.96223 1.80454 0.037167 -0.225656 -0.445490
8.64138 0.02512 3.22378 0.249702 -0.471681 -1.293962
8.23558 15.30120 3.38491 0.434325 -0.249933 -0.364400
9.03024 16.92889 4.66817 0.143476 -0.160869 0.895031
7.43826 16.14914 4.50221 -0.048318 0.485770 0.614935
7.83605 0.05959 5.97883 0.175903 0.262183 0.072306
4.83098 6.30745 9.81350 -0.310740 0.012914 0.352821
4.46394 7.92216 9.16876 -0.339249 -0.236236 -0.033480
3.68705 7.36483 10.67429 -0.043760 0.052626 0.147694
1.43274 2.09455 11.64389 0.397093 -0.011527 0.038787
1.55344 3.39998 12.84395 0.532229 -0.635983 -0.425208
0.25402 3.42711 11.62371 0.350618 -0.622752 -0.679577
6.56196 6.89513 14.00346 0.492482 -0.101519 -0.069524
7.38546 7.57623 12.57204 1.118016 -0.638683 0.305440
7.43723 5.83033 12.87865 0.165992 -0.096411 0.060671
-----------------------------------------------------------------------------------
total drift: 0.034052 0.018497 -0.067537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1690326628 eV
energy without entropy= -1798.0988214724 energy(sigma->0) = -1798.14562893
d Force = 0.4942281E-02[ 0.490E-02, 0.498E-02] d Energy = 0.4944863E-02-0.258E-05
d Force =-0.1110924E+00[-0.111E+00,-0.111E+00] d Ewald =-0.1110925E+00 0.150E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 15 -------------------------------------------
--------------------------------------------
Iteration 15( 1) number of electron 1312.0000296 magnetization
--------------------------------------------
Iteration 15( 2) number of electron 1312.0000296 magnetization
--------------------------------------------
Iteration 15( 3) number of electron 1312.0000296 magnetization
--------------------------------------------
Iteration 15( 4) number of electron 1312.0000296 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.3950517 -503.9646950 -538.3954324 -6.5319801 -3.6388584 41.8488330
in kB -172.6409018 -164.3478139 -175.5760139 -2.1301426 -1.1866673 13.6473136
external PRESSURE = -170.8549099 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.70 kB
total pressure = -168.16 kB
Total+kin. -169.783 -161.849 -172.843 -2.242 -1.041 13.566
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12286 1.34745 16.78336 0.224922 -0.773556 0.053413
4.14079 1.63385 6.54734 -2.391850 -0.998770 -1.519788
1.38302 3.75059 1.97383 -1.268103 -0.296427 -0.781770
4.16050 4.05703 4.14017 0.736972 0.492075 1.224273
1.77564 1.76740 8.61163 0.033187 0.980036 0.087701
4.09480 1.03250 14.66247 -1.006933 -0.752435 -1.369525
2.40338 4.13492 10.64730 0.632733 0.728125 -1.462575
4.58533 3.98267 13.03866 0.201949 -0.106112 -0.476659
1.39466 5.48123 16.38215 -1.151301 1.162525 0.855744
4.99334 5.44835 6.84786 -2.347433 1.192392 -1.032621
0.98031 10.59585 2.66141 -0.679162 -0.165930 2.097604
3.99221 10.73202 3.83726 -1.066820 1.033901 -1.738364
2.62873 6.34191 8.69252 0.743521 -2.176795 -0.147741
3.99688 6.59352 15.27576 -0.711762 0.486987 0.584773
1.40465 9.62207 12.04928 0.999787 -0.708014 1.662456
4.21186 9.19717 13.33660 -0.204731 0.299686 -0.408920
1.24570 13.26472 0.27542 -0.169821 1.141580 -0.978341
4.00553 13.26005 5.88589 -1.329207 -0.472229 -0.266256
1.52987 15.85495 2.12889 -0.367130 0.257330 -0.162372
4.11179 16.17656 4.30159 -0.401822 0.024682 -0.347874
1.48542 12.63318 7.77983 -0.663580 -0.342617 -3.414814
3.62618 12.44364 15.00091 -1.421092 -0.667976 -1.233048
1.20228 16.34164 10.87306 -2.606127 2.395232 2.592601
3.84151 15.28938 12.83092 -0.726062 -0.068587 0.287589
6.88420 1.21087 16.74554 0.749010 -0.800069 0.240977
8.16586 2.78809 6.41096 1.588761 -5.009123 -1.801329
7.01155 3.81513 2.00666 -0.896263 0.452152 -1.179931
10.06267 4.15631 4.24970 0.509359 -0.155477 -0.446706
6.65537 1.48836 8.76931 0.992330 -1.342457 1.525416
9.64665 1.55583 14.56512 0.109967 0.185119 -0.439798
7.19071 3.98389 11.03299 0.154724 -0.596546 0.452796
9.97370 4.17310 12.53003 0.339142 0.311062 0.165004
6.73047 6.66206 0.02228 0.714910 -0.219730 0.567958
9.77781 6.67009 6.79615 2.133964 3.144755 -0.343327
6.06010 9.65099 1.45274 -2.338273 -1.715320 0.453609
10.02428 9.58453 5.20194 0.889013 -0.442251 0.600018
7.09421 6.38463 8.91900 -1.923595 1.811133 1.645777
8.99511 7.03279 14.35319 1.932919 -0.036921 0.714668
6.78082 9.00881 11.19446 2.279404 0.024524 0.539485
9.73749 10.00508 12.46110 0.211056 -0.330815 -0.575206
8.04812 13.04985 15.66188 2.312634 0.821632 -0.715132
10.01661 12.21344 6.75324 0.550025 -0.216263 3.124408
6.38064 16.55818 2.34499 -1.689364 0.326559 -1.273102
7.27857 1.58333 4.11587 -2.051225 0.265085 0.102135
7.09806 13.62160 7.76429 0.353796 -1.862898 1.895343
10.46094 13.16648 13.94597 0.173981 -0.193114 0.130538
6.57432 15.68945 10.39018 0.685371 -0.859704 -0.606428
9.59696 15.92439 12.30394 0.357184 -0.367062 -0.010904
12.48556 1.94905 16.78546 0.778348 1.035191 -1.348062
16.02083 1.44057 6.61991 0.316004 -0.054395 0.273628
12.97614 4.37218 2.17463 -0.647664 -0.498100 -1.650332
15.86448 3.84032 4.27086 1.246667 -0.250153 0.270223
13.43619 1.47405 8.95502 1.443898 0.192816 2.364388
15.24574 1.38236 14.76557 -0.657832 -0.624320 0.048474
12.79738 4.41803 10.67478 -0.588217 0.494834 -0.178769
14.98770 4.46007 13.25705 -2.486024 0.692694 0.144783
13.58271 7.25878 1.11295 0.744153 -0.907970 1.186665
15.95307 6.64316 5.90408 4.268355 0.621310 0.221031
12.95467 8.57500 4.05001 0.200987 4.453016 -2.242791
15.86891 9.80828 4.92611 0.735330 -0.377905 -0.887454
12.47725 7.05000 8.60005 -4.200492 2.317044 2.313871
15.50894 6.68197 15.65661 -0.369880 -0.360368 0.127135
12.18860 9.87368 10.27143 -2.365915 0.427424 -2.903126
16.30846 9.71017 14.27388 2.253767 -1.357114 2.335284
13.00857 13.74383 15.99362 1.362493 0.141583 -1.336683
15.55854 12.87411 6.47772 0.173902 0.564967 -0.096021
14.09686 14.92670 1.84502 0.457242 0.823603 -0.656687
16.04965 15.64203 4.31066 0.076630 -0.236806 -1.025013
12.71800 12.95698 8.66876 -0.833188 0.003921 0.428860
15.96492 12.86045 15.13403 0.147727 -0.336719 0.196862
12.74038 15.72570 10.85528 0.404222 0.513721 0.197655
15.55602 15.38819 12.81993 0.340752 -0.132896 -0.921703
0.33863 16.97255 1.02035 3.849909 0.465168 -0.111982
3.19054 2.99382 5.50704 3.831176 -1.061802 -0.585729
2.26901 2.51008 0.80404 -4.076225 -0.327039 0.854886
4.97425 5.58778 4.98450 -1.442780 -2.751983 2.084377
5.57099 2.97895 3.19005 -1.216038 7.322387 -0.528990
2.81603 0.57626 7.54548 0.174068 4.106357 0.356915
0.40268 2.60492 7.46779 0.033069 -3.925759 0.590503
0.92378 1.10473 10.22108 2.017453 -2.560765 -2.786824
3.98516 2.09407 12.97694 1.373403 1.932390 3.183243
3.04280 3.05672 9.23348 -3.846241 -0.943227 1.423118
4.06681 4.67576 14.77862 3.112769 3.348331 -3.388473
6.50016 4.10838 12.84623 -2.882038 -0.754612 -3.217746
3.81181 4.97949 11.62243 -0.776572 -3.891035 1.424132
2.18646 0.50072 15.29087 1.334374 2.528737 1.924829
16.52995 2.37349 15.99533 0.210097 -3.940813 -0.872742
0.41835 4.96690 0.90749 3.921933 -1.184016 -0.736328
4.82067 12.46516 4.29838 -3.026253 -1.158197 2.238557
4.25437 10.16649 1.98412 3.605062 0.770172 2.678044
2.09033 10.81302 4.21075 1.875905 -0.923872 -3.894112
3.25367 5.10572 7.45418 2.489055 3.301970 0.849253
1.46281 5.48447 9.85341 3.732103 -1.000448 -0.730734
3.09664 7.77688 14.06892 4.647901 -0.004457 1.125679
4.71918 10.70520 14.64946 -3.459184 -0.108906 -2.365360
5.84341 8.25623 12.70538 -3.550016 4.934678 -2.057967
3.28382 9.88685 11.90841 -1.462336 -2.077859 3.556817
2.91149 6.55785 16.80732 -0.227577 -1.748502 -3.898877
0.31072 6.41718 15.15340 -1.760522 -0.564736 4.564291
3.33389 15.05061 5.61042 3.155143 -1.128323 -2.281217
2.44525 14.65907 0.89744 -3.867475 -0.277612 1.304552
5.14414 0.52840 5.29213 -4.352195 -0.995992 1.245906
5.27714 15.27734 3.15658 -0.450379 3.867718 1.067967
2.75078 0.02168 3.16599 0.417626 -3.883225 0.246585
2.36558 12.28138 6.13062 1.944557 2.995585 2.838002
16.84347 13.65236 7.62835 1.084196 -3.336761 -1.787008
3.09757 13.44596 13.37591 2.171457 1.371143 1.677993
4.91986 16.27238 14.18162 -3.657099 1.342640 -1.799163
4.85798 14.87242 11.13454 1.008118 2.145012 1.796623
2.21592 16.42583 12.54522 1.311091 -2.330520 -2.615838
2.05416 11.95594 16.03882 2.236304 3.617387 0.377305
16.69942 14.04228 16.42591 1.649652 -3.962332 -1.201983
6.17048 16.62599 0.52724 1.201884 3.177627 1.940346
9.57008 2.59834 5.25287 -0.758558 2.946812 4.486679
7.90425 2.31034 1.10237 -5.089659 0.357203 -4.349573
10.91137 5.49905 5.58541 -3.816050 -0.939657 0.444037
11.54542 3.33364 3.09808 0.828140 3.612673 0.259722
8.43197 4.95528 3.11886 0.207688 0.202254 0.239635
8.18150 1.42947 7.68410 -3.123775 2.430123 0.141778
5.29335 2.55214 7.90663 -2.243129 -10.077411 3.175178
5.97988 16.75027 8.91413 2.414530 1.448982 2.429509
8.83413 2.86645 13.42279 4.011888 -0.013607 0.477095
7.18225 2.09254 10.55828 -1.120864 2.867034 -2.576088
10.41186 5.74778 13.71935 -2.992124 -0.711670 -1.059347
11.66796 3.31689 11.87490 -1.199639 3.749800 -0.904411
8.97431 4.71117 11.02188 -2.114778 -2.625764 2.851939
8.15157 0.51744 15.38326 0.553497 3.939092 0.910607
6.13552 4.84344 0.50371 2.490141 2.198952 1.334716
8.96439 7.96978 5.66763 3.721422 0.326322 1.325600
6.46048 7.75429 1.65071 -0.193790 1.251293 -3.401718
10.80295 10.47065 6.67855 -2.701207 1.714804 -2.276802
11.26815 9.37691 3.69758 1.116792 -1.145697 3.735332
8.48989 5.58455 7.81361 2.034830 15.955402 7.848926
5.79414 7.01256 7.71853 1.569116 -3.672982 0.017001
6.14998 4.99691 9.86567 4.148994 -0.082270 1.222515
9.69513 8.95389 14.20425 -0.910260 -1.361333 -2.544391
7.89353 7.69703 10.21129 -3.553905 -0.132436 -0.643954
10.88480 11.70030 12.64601 -2.839620 -0.341305 2.378143
10.60138 9.00660 11.05644 0.990675 3.914280 1.702811
7.92059 10.46661 11.86858 1.459303 -3.937218 -0.083654
8.62363 6.65929 16.34376 -2.922287 0.805234 -1.823089
5.69555 7.36222 15.61204 -2.090518 -3.108555 2.201544
6.70643 2.66544 5.42541 4.320368 -2.564737 -1.640081
5.95035 1.16274 3.01620 3.089767 -6.588133 -0.811954
8.21211 12.03228 7.52531 1.076023 3.256762 -0.860442
5.12744 13.11476 7.61416 1.508880 0.624602 -2.593509
9.08532 14.32044 13.26488 4.357102 1.405150 -1.115404
7.57092 14.23770 9.60084 -3.130182 1.623508 -1.688771
10.64560 0.23719 13.46489 -4.012776 0.194616 0.019178
10.75474 15.37995 10.78572 1.603052 1.719851 3.138424
7.80280 16.73581 11.66729 0.818021 -3.552152 -1.212855
9.77691 12.42728 15.47447 -2.114200 2.142790 -3.044709
14.90808 2.59711 5.49010 3.813137 0.307269 -0.276000
13.57853 3.44453 0.50074 -3.144735 -0.850534 1.848866
16.95298 5.11328 5.28222 -3.612354 -0.036099 -0.944639
0.09807 2.80092 3.13232 -0.180353 3.886190 0.049752
14.55326 4.96900 3.28091 -0.707489 -4.044709 -1.100130
14.97033 0.54800 8.07285 -0.824958 3.706061 -1.429843
13.04422 0.66500 10.66661 0.493046 -2.348364 -2.961384
14.61966 2.52111 13.25679 2.076841 1.748365 2.998699
13.78329 3.38482 9.24342 -2.237274 -1.813528 2.364129
14.32234 5.37219 14.80249 3.310322 0.838907 -1.125959
14.16865 5.34884 11.70785 -1.123961 -4.191286 1.315517
13.60619 0.73162 15.68671 1.392240 3.975747 0.065296
10.82399 2.62816 15.85568 0.694143 -3.255460 -1.169133
12.24498 6.00089 1.65963 4.122657 -0.821274 0.535211
16.88701 8.34824 5.73942 -4.068344 0.311720 -1.717783
14.02852 8.51124 2.47872 -3.325223 -2.497087 0.634631
16.59051 11.56568 5.45279 -3.739696 -0.941921 1.426109
16.26115 9.74040 3.08683 2.523694 1.909097 3.225047
13.95561 9.61279 5.33165 1.530783 -1.452118 -3.270013
10.73706 7.61814 8.16239 -0.460930 -3.570540 -3.675091
11.62369 5.78022 9.82068 3.127534 -2.706843 -0.036298
15.01845 8.53883 15.24272 4.066149 -1.104220 -1.485384
12.60485 9.01778 8.59194 -0.842684 0.935466 3.121453
16.92891 11.19728 15.33824 -3.846196 0.298494 -2.393555
0.84224 8.80371 13.65728 -2.173511 3.266976 -1.356758
15.21540 6.41558 0.52402 -2.781598 2.507185 -2.332307
14.83888 14.34422 5.32067 3.511935 -0.615556 0.623303
13.96768 15.20468 16.90966 -1.579911 -2.801384 1.343496
16.95645 0.05423 5.49102 -3.515575 0.036995 0.073287
0.48689 14.73434 3.40178 -0.428103 4.136342 -0.507946
14.99698 16.36566 2.84301 0.300881 -3.501630 0.998142
14.05147 11.92926 7.52131 0.584715 3.715784 0.080892
11.17344 13.55116 7.62351 0.775653 -3.924581 0.183054
11.94434 11.85196 10.14585 2.186679 -1.206044 -3.069798
16.20163 13.57476 13.32510 -1.752507 2.201147 2.860663
13.63970 14.61811 9.42592 -3.523487 -1.046008 1.165204
16.27671 16.78333 14.09283 -3.399991 0.463875 -1.033669
16.35179 15.64050 11.05841 1.872243 0.733110 3.524353
13.54086 15.31479 12.64559 2.487553 0.987623 -3.232336
14.17315 12.38952 15.47954 1.823206 3.633719 0.021741
12.03387 14.28436 14.40059 -1.346164 -3.113148 2.064068
2.77347 4.86984 2.91937 -0.039110 -2.366537 0.405290
0.63744 12.32553 1.86307 0.659759 0.677586 -0.244961
5.25377 2.12186 15.97857 0.655180 -2.284008 -0.609266
6.01745 3.93850 7.17799 -2.614221 5.571439 -0.236714
0.60195 11.30963 11.92915 2.955499 0.371959 -0.149399
4.67807 13.56092 16.07466 -0.534003 -0.495775 -0.146500
2.13782 15.33131 9.61998 -2.123976 5.124576 1.207182
8.74371 10.80633 4.57453 0.458218 -3.469815 1.871670
8.64921 2.42244 3.15478 -0.982780 -2.982617 -0.253526
7.56084 14.93690 6.50200 1.550724 -1.698565 1.501716
11.90730 0.96027 1.27612 0.326905 0.143253 -0.663973
12.57173 6.84148 4.66551 -9.242553 5.534510 -3.060971
13.56156 7.36999 10.08855 1.797413 -0.914002 -0.696133
13.63982 9.58549 11.43391 -2.654445 0.104273 -0.349011
2.01924 3.93760 15.50218 -0.730022 0.530508 0.253911
0.81383 8.56568 10.60468 0.680609 -0.002381 1.605307
8.29602 4.36775 7.21888 2.493594 -3.913574 -1.312177
6.30525 10.14616 16.65805 -2.001112 -4.320036 -1.238254
8.18232 16.17211 2.73176 -0.187454 -1.021007 -2.932637
7.96868 0.01312 4.89843 -0.541347 1.954157 2.219670
4.05497 7.05991 9.69137 -1.358879 -0.447881 -0.126446
1.29418 3.16137 11.80935 1.896740 -0.797091 -1.275178
7.42884 6.81074 13.34604 1.930752 -0.820832 0.955261
4.86021 9.23812 5.08719 -1.080135 -0.217883 0.890522
2.02693 9.37380 1.26412 -1.650883 -1.710789 0.534047
15.51111 6.31668 7.96646 0.485877 -1.328494 0.251874
1.59236 7.89375 7.67088 -0.835759 -1.141035 -0.345228
1.02145 10.77073 8.69888 -1.108110 0.881403 -1.207287
2.83782 13.68922 9.03403 2.734070 -6.925220 -3.350336
7.43238 10.75056 2.64591 -1.514872 -1.892207 -3.072143
7.04451 11.96688 0.19308 2.710242 5.665841 2.566365
9.76664 12.84114 4.73178 4.171358 5.924450 0.590603
8.09688 15.12273 16.16746 1.359185 -0.867003 0.605959
15.14510 13.10820 2.19929 0.227129 0.289376 -0.588089
5.33549 9.81024 9.84899 -0.314816 1.064368 0.792443
7.00521 12.79387 13.81533 -0.831786 -1.755158 -0.344902
12.12171 14.72909 2.61290 -0.710671 2.056852 0.823152
11.72533 1.29862 7.69744 0.662156 0.033603 -1.162999
0.10141 4.73976 13.15505 -3.167992 1.789864 1.776428
14.17265 6.67955 4.84084 14.177942 -0.756090 1.550817
15.29421 10.50396 12.57866 0.125593 0.692184 4.036121
12.78415 8.36122 16.47236 0.284961 0.454510 -0.045432
11.61850 12.89632 0.35677 0.247456 0.238574 0.556576
3.30873 5.41634 2.14841 0.356164 0.104953 -0.473897
1.68602 12.46011 2.12907 1.381323 -0.584013 -0.299858
4.61872 2.42225 16.81326 -0.217203 -0.131014 0.315645
2.22745 5.60324 3.50960 -0.305689 0.119272 0.406186
0.20024 11.68654 1.10388 0.226431 -1.106888 -1.119240
5.58440 3.02269 15.46428 0.128036 0.165084 -0.242422
6.11065 8.98399 4.67548 0.175572 0.360091 -0.526999
2.29890 10.08727 0.16602 -0.279495 0.896419 -0.047098
15.01235 7.43918 8.50517 0.317367 0.665061 -0.661778
2.43925 8.89154 7.40205 0.806615 -0.230650 0.094040
1.98765 10.45694 9.57501 0.720871 0.955843 -0.232324
3.97296 12.99108 9.15460 1.142205 -1.640846 -0.619965
6.92897 11.97061 2.88999 -0.647820 0.099369 0.153878
7.28408 12.53971 1.37323 1.068642 2.438489 0.046225
8.50415 13.24028 4.54016 -0.168333 -0.078556 0.336962
7.00067 15.72570 15.68713 -0.321982 -0.882239 -0.437225
14.40896 12.31356 2.98153 -0.866052 0.294533 0.240329
5.90701 10.03675 8.65916 0.926975 -0.118188 -0.066671
6.92297 13.96539 13.17059 0.290505 0.443709 0.475725
11.94280 13.48186 3.05961 0.671215 -0.305953 -0.093936
10.64030 1.07451 8.44648 0.081874 -0.064259 0.833163
0.37238 5.83616 12.43327 -0.588972 0.363993 -0.204414
13.52265 5.52428 5.09426 3.895576 -2.740894 2.045614
16.00489 10.24918 11.47649 0.356836 -0.483294 0.488867
11.46778 8.13548 16.37985 -0.478368 -0.579743 0.624418
11.70568 11.55930 0.29182 0.420387 -0.325055 -0.764560
6.98405 4.07267 6.76003 -2.285863 0.154090 -0.802458
6.08845 3.76329 8.25164 1.001051 2.390623 0.816594
5.54813 3.08350 6.68567 0.009518 1.854318 -2.949916
16.90532 11.43820 12.74772 0.741278 0.967520 0.053674
1.37332 12.07821 11.98715 0.363028 0.377764 -0.040366
0.07580 11.39739 10.98294 0.019459 0.416443 -0.278715
5.71782 13.50573 15.74886 -0.382881 0.213977 -0.059250
4.32224 14.58789 15.99643 -0.248084 0.211400 -0.089005
4.60822 13.23214 0.11456 -0.079787 0.033411 0.133601
1.47645 14.57663 9.19641 -2.460067 1.433590 0.620127
2.50436 15.98332 8.82777 0.136738 0.475768 -0.156875
2.98111 14.84781 10.11297 0.385776 2.151071 2.469050
7.85684 10.26976 4.24896 -0.077248 -1.007887 1.514329
8.47588 11.49264 5.37314 -1.084608 -1.289217 0.233890
9.15772 11.37416 3.73813 -0.262233 -1.319811 -0.193011
9.56298 2.40922 3.74264 0.118405 -0.664303 -0.893533
8.81286 1.88930 2.22242 0.786517 -0.339804 0.366038
8.37201 3.44700 2.95211 1.151784 0.108607 0.441243
6.91983 15.52454 7.15198 -1.037819 0.258469 0.958350
7.34536 14.10547 5.83196 -0.551496 -0.949184 -0.090942
6.96675 15.45658 5.75481 -0.528525 0.635776 -0.651514
12.58910 1.13357 2.11238 0.128811 0.014588 0.084918
10.90538 1.27888 1.55088 -0.245702 0.146209 0.051456
11.89913 16.89947 1.02878 -0.054969 -0.286527 -0.183867
13.04254 6.10758 3.99979 -3.622872 -0.545709 -2.793561
12.93935 6.72331 5.69105 -3.499580 0.807002 2.192509
11.49262 6.69376 4.65506 -1.113245 -0.622980 0.297746
14.09407 8.30866 9.95313 0.319888 -0.568792 -0.566835
12.94038 7.42766 10.97906 -0.547362 -0.530825 -0.363428
14.27548 6.55730 10.19468 0.206082 -0.246487 0.317286
13.44449 10.08457 12.38847 -1.396111 -0.159879 -0.506366
13.77292 8.52359 11.60382 0.254143 0.631661 0.919410
14.54316 9.99605 10.99101 -1.141968 -0.254729 -1.504955
2.26101 4.18965 14.46622 -0.577185 -0.210656 0.296272
2.91113 3.56975 16.00548 -0.205415 0.067215 0.042041
1.24954 3.17118 15.51859 -0.568591 0.139990 -0.162162
1.35060 7.61648 10.59889 -0.193096 -0.236004 -0.008288
16.74368 8.37755 10.70349 -0.254768 -0.150393 0.018499
1.00568 9.08844 9.66743 -0.278213 -0.883297 0.332464
7.89796 5.14900 6.55374 -0.935089 -1.386097 -4.274939
7.72011 4.34201 8.15129 -0.894379 -3.403514 1.250250
9.35698 4.56437 7.43375 3.257508 -3.512223 -1.438336
5.71268 11.04440 16.44387 -0.954936 -1.617975 -0.857276
7.35875 10.35410 16.47716 0.272083 -1.714183 -0.650772
5.97556 9.33558 16.01307 -0.259995 -0.510827 -0.331205
8.71675 15.96232 1.80459 0.036901 -0.225967 -0.445853
8.64156 0.02505 3.22375 0.249634 -0.469826 -1.292305
8.23550 15.30129 3.38485 0.434686 -0.251971 -0.363122
9.03012 16.92884 4.66834 0.147719 -0.161851 0.893569
7.43809 16.14909 4.50212 -0.046857 0.487537 0.616123
7.83591 0.05956 5.97878 0.175567 0.261980 0.075491
4.83097 6.30755 9.81350 -0.307716 0.009385 0.353469
4.46393 7.92198 9.16851 -0.339414 -0.235483 -0.031919
3.68696 7.36471 10.67434 -0.042791 0.053480 0.146935
1.43266 2.09451 11.64405 0.396362 -0.010798 0.037672
1.55380 3.39978 12.84401 0.530172 -0.634762 -0.427825
0.25417 3.42729 11.62373 0.348490 -0.622407 -0.679474
6.56193 6.89517 14.00373 0.494967 -0.100904 -0.073452
7.38576 7.57599 12.57168 1.116293 -0.640124 0.308835
7.43714 5.83053 12.87877 0.165919 -0.105767 0.057397
-----------------------------------------------------------------------------------
total drift: 0.035911 0.020825 -0.070947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1743421253 eV
energy without entropy= -1798.1042533564 energy(sigma->0) = -1798.15097920
d Force = 0.5309509E-02[ 0.527E-02, 0.535E-02] d Energy = 0.5309462E-02 0.463E-07
d Force =-0.1103190E+00[-0.110E+00,-0.110E+00] d Ewald =-0.1103190E+00-0.769E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 16 -------------------------------------------
--------------------------------------------
Iteration 16( 1) number of electron 1312.0000295 magnetization
--------------------------------------------
Iteration 16( 2) number of electron 1312.0000295 magnetization
--------------------------------------------
Iteration 16( 3) number of electron 1312.0000295 magnetization
--------------------------------------------
Iteration 16( 4) number of electron 1312.0000295 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.3833820 -503.9536371 -538.4135044 -6.5233205 -3.6206978 41.8399433
in kB -172.6370962 -164.3442078 -175.5819074 -2.1273186 -1.1807449 13.6444145
external PRESSURE = -170.8544038 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.70 kB
total pressure = -168.16 kB
Total+kin. -169.779 -161.843 -172.848 -2.241 -1.035 13.564
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12288 1.34739 16.78338 0.224154 -0.772537 0.053205
4.14076 1.63384 6.54736 -2.391110 -0.998437 -1.519601
1.38298 3.75057 1.97383 -1.267534 -0.296137 -0.781066
4.16048 4.05703 4.14013 0.738250 0.491782 1.224797
1.77564 1.76741 8.61168 0.032604 0.979713 0.087739
4.09476 1.03249 14.66248 -1.006507 -0.752701 -1.369384
2.40338 4.13488 10.64729 0.633446 0.729635 -1.463905
4.58527 3.98269 13.03861 0.202627 -0.105542 -0.476396
1.39468 5.48121 16.38219 -1.151422 1.162192 0.854725
4.99337 5.44832 6.84782 -2.348530 1.193809 -1.033002
0.98030 10.59587 2.66140 -0.678958 -0.165636 2.098570
3.99223 10.73203 3.83728 -1.067707 1.033904 -1.739051
2.62875 6.34196 8.69253 0.743911 -2.178779 -0.147569
3.99690 6.59355 15.27576 -0.712293 0.486080 0.584318
1.40459 9.62204 12.04924 1.001456 -0.707725 1.663115
4.21187 9.19713 13.33663 -0.204736 0.299984 -0.410634
1.24568 13.26470 0.27540 -0.169719 1.141715 -0.978451
4.00556 13.26004 5.88587 -1.329597 -0.472244 -0.265666
1.52984 15.85494 2.12886 -0.366768 0.256985 -0.161955
4.11171 16.17653 4.30159 -0.401096 0.025124 -0.348121
1.48545 12.63318 7.77980 -0.662377 -0.342305 -3.413607
3.62623 12.44367 15.00092 -1.422237 -0.669385 -1.234201
1.20231 16.34162 10.87305 -2.606975 2.395776 2.591263
3.84146 15.28944 12.83095 -0.725780 -0.069179 0.287134
6.88414 1.21088 16.74555 0.750174 -0.800638 0.240604
8.16585 2.78808 6.41092 1.590055 -5.008497 -1.799573
7.01156 3.81511 2.00664 -0.894595 0.451669 -1.178726
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1.00578 9.08841 9.66735 -0.279590 -0.883450 0.335232
7.89779 5.14901 6.55367 -0.933427 -1.388130 -4.272051
7.72003 4.34169 8.15120 -0.892997 -3.401649 1.250304
9.35732 4.56451 7.43361 3.250079 -3.511669 -1.439388
5.71232 11.04451 16.44367 -0.946721 -1.626833 -0.854264
7.35871 10.35416 16.47699 0.271520 -1.714626 -0.651124
5.97546 9.33543 16.01338 -0.260350 -0.512060 -0.332501
8.71682 15.96241 1.80464 0.036563 -0.226246 -0.446053
8.64174 0.02498 3.22372 0.249396 -0.468050 -1.290673
8.23543 15.30139 3.38478 0.435062 -0.253909 -0.361863
9.03001 16.92880 4.66851 0.151565 -0.162847 0.892214
7.43791 16.14903 4.50204 -0.045200 0.489587 0.617455
7.83577 0.05952 5.97872 0.175263 0.261749 0.078346
4.83096 6.30764 9.81350 -0.304782 0.005898 0.354069
4.46393 7.92179 9.16827 -0.339596 -0.234761 -0.030281
3.68686 7.36458 10.67439 -0.041832 0.054351 0.146067
1.43258 2.09448 11.64421 0.396251 -0.009180 0.036472
1.55416 3.39957 12.84406 0.527662 -0.633572 -0.431328
0.25431 3.42747 11.62375 0.347846 -0.622401 -0.679063
6.56190 6.89521 14.00401 0.497458 -0.100272 -0.077465
7.38606 7.57574 12.57133 1.114549 -0.641498 0.312205
7.43705 5.83074 12.87889 0.165852 -0.115144 0.054091
-----------------------------------------------------------------------------------
total drift: 0.034599 0.018878 -0.066259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1800198336 eV
energy without entropy= -1798.1101412527 energy(sigma->0) = -1798.15672697
d Force = 0.5677644E-02[ 0.564E-02, 0.572E-02] d Energy = 0.5677708E-02-0.647E-07
d Force =-0.1095436E+00[-0.110E+00,-0.109E+00] d Ewald =-0.1095428E+00-0.791E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 17 -------------------------------------------
--------------------------------------------
Iteration 17( 1) number of electron 1312.0000294 magnetization
--------------------------------------------
Iteration 17( 2) number of electron 1312.0000294 magnetization
--------------------------------------------
Iteration 17( 3) number of electron 1312.0000294 magnetization
--------------------------------------------
Iteration 17( 4) number of electron 1312.0000294 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.3550151 -503.9142269 -538.3857605 -6.5038051 -3.6246543 41.7894993
in kB -172.6278455 -164.3313557 -175.5728598 -2.1209544 -1.1820352 13.6279643
external PRESSURE = -170.8440203 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.70 kB
total pressure = -168.15 kB
Total+kin. -169.769 -161.827 -172.838 -2.235 -1.035 13.547
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12289 1.34732 16.78340 0.223699 -0.771580 0.052987
4.14073 1.63384 6.54738 -2.390377 -0.998345 -1.519610
1.38295 3.75054 1.97383 -1.266839 -0.296115 -0.780484
4.16046 4.05704 4.14010 0.739117 0.491990 1.225487
1.77564 1.76741 8.61172 0.032282 0.979456 0.087614
4.09471 1.03249 14.66250 -1.006047 -0.752804 -1.369143
2.40338 4.13483 10.64729 0.634470 0.731468 -1.465156
4.58520 3.98270 13.03856 0.203399 -0.105198 -0.475976
1.39470 5.48119 16.38223 -1.151542 1.161680 0.853793
4.99340 5.44829 6.84779 -2.349620 1.195280 -1.033501
0.98029 10.59589 2.66140 -0.678692 -0.165412 2.099596
3.99226 10.73205 3.83729 -1.068509 1.033920 -1.739716
2.62877 6.34202 8.69254 0.744218 -2.180468 -0.147370
3.99692 6.59357 15.27575 -0.712741 0.485133 0.583806
1.40454 9.62202 12.04920 1.003002 -0.707599 1.663765
4.21188 9.19710 13.33667 -0.204813 0.300264 -0.412327
1.24565 13.26469 0.27539 -0.169373 1.141919 -0.978450
4.00560 13.26003 5.88584 -1.329769 -0.472279 -0.265296
1.52981 15.85494 2.12884 -0.366226 0.256747 -0.161718
4.11164 16.17651 4.30158 -0.400337 0.025431 -0.348429
1.48548 12.63318 7.77977 -0.662026 -0.342248 -3.412730
3.62628 12.44370 15.00092 -1.423222 -0.670745 -1.235352
1.20235 16.34161 10.87304 -2.608104 2.396284 2.590933
3.84140 15.28949 12.83098 -0.725212 -0.069668 0.286986
6.88409 1.21090 16.74557 0.750986 -0.801227 0.240080
8.16585 2.78808 6.41089 1.591041 -5.007490 -1.797441
7.01156 3.81508 2.00662 -0.892596 0.450264 -1.177756
10.06259 4.15632 4.24966 0.510321 -0.154544 -0.447197
6.65526 1.48835 8.76939 0.992764 -1.341815 1.523528
9.64659 1.55590 14.56511 0.110092 0.184580 -0.438386
7.19069 3.98391 11.03301 0.154140 -0.596341 0.453035
9.97377 4.17309 12.53001 0.338452 0.311909 0.166178
6.73047 6.66208 0.02229 0.715210 -0.220590 0.568015
9.77778 6.67015 6.79615 2.131439 3.142647 -0.342596
6.06008 9.65098 1.45280 -2.336439 -1.713160 0.452491
10.02423 9.58453 5.20205 0.889792 -0.441575 0.599527
7.09423 6.38464 8.91913 -1.924421 1.809075 1.643813
8.99500 7.03276 14.35324 1.934521 -0.037013 0.714384
6.78081 9.00878 11.19443 2.278462 0.026361 0.540377
9.73754 10.00500 12.46101 0.209367 -0.330567 -0.575537
8.04811 13.04983 15.66198 2.313419 0.825105 -0.716311
10.01660 12.21348 6.75341 0.548783 -0.216107 3.121872
6.38061 16.55818 2.34500 -1.688056 0.327712 -1.273706
7.27862 1.58338 4.11589 -2.050406 0.261086 0.101523
7.09801 13.62148 7.76430 0.354028 -1.862962 1.894771
10.46100 13.16656 13.94586 0.172368 -0.194175 0.130652
6.57438 15.68954 10.39017 0.685973 -0.860691 -0.605160
9.59690 15.92433 12.30398 0.358188 -0.366553 -0.010342
12.48555 1.94905 16.78541 0.778787 1.034995 -1.348550
16.02089 1.44053 6.61986 0.316541 -0.054725 0.273765
12.97608 4.37215 2.17459 -0.647967 -0.498087 -1.650910
15.86446 3.84031 4.27090 1.246983 -0.250189 0.270239
13.43623 1.47401 8.95494 1.444201 0.192623 2.365507
15.24574 1.38235 14.76549 -0.658947 -0.623136 0.048786
12.79737 4.41812 10.67477 -0.589306 0.494675 -0.179117
14.98769 4.46003 13.25706 -2.484802 0.692565 0.146044
13.58282 7.25883 1.11299 0.743173 -0.908975 1.187530
15.95310 6.64325 5.90414 4.269130 0.621487 0.222916
12.95470 8.57505 4.05015 0.199212 4.451414 -2.245556
15.86900 9.80819 4.92615 0.734028 -0.376967 -0.888940
12.47714 7.05007 8.60000 -4.198362 2.318234 2.316137
15.50898 6.68199 15.65655 -0.370053 -0.360880 0.127873
12.18861 9.87371 10.27142 -2.365871 0.426999 -2.902713
16.30854 9.71016 14.27381 2.253362 -1.356450 2.334689
13.00858 13.74380 15.99359 1.363217 0.142791 -1.337012
15.55855 12.87404 6.47770 0.173874 0.565592 -0.095401
14.09693 14.92667 1.84497 0.455644 0.824136 -0.655794
16.04969 15.64200 4.31076 0.076592 -0.237605 -1.025696
12.71793 12.95700 8.66883 -0.832128 0.003709 0.428291
15.96486 12.86042 15.13400 0.150451 -0.337061 0.197502
12.74042 15.72567 10.85527 0.403778 0.513180 0.198373
15.55602 15.38821 12.81996 0.340889 -0.131560 -0.923028
0.33858 16.97255 1.02042 3.850512 0.464631 -0.112523
3.19057 2.99393 5.50711 3.830662 -1.062612 -0.585851
2.26892 2.51006 0.80392 -4.075739 -0.328078 0.854672
4.97425 5.58764 4.98451 -1.443059 -2.751011 2.083170
5.57086 2.97897 3.19014 -1.216073 7.319935 -0.528592
2.81605 0.57624 7.54545 0.174250 4.106443 0.357222
0.40270 2.60484 7.46792 0.033038 -3.925500 0.590058
0.92367 1.10470 10.22110 2.018117 -2.559753 -2.786962
3.98515 2.09403 12.97695 1.372845 1.932570 3.182835
3.04282 3.05670 9.23352 -3.846133 -0.943531 1.423067
4.06678 4.67594 14.77865 3.112659 3.348174 -3.388159
6.50009 4.10838 12.84623 -2.882179 -0.754669 -3.217956
3.81172 4.97956 11.62249 -0.776110 -3.891920 1.424109
2.18650 0.50065 15.29079 1.334975 2.528597 1.924857
16.53011 2.37351 15.99526 0.210250 -3.941507 -0.872230
0.41839 4.96693 0.90752 3.921697 -1.184460 -0.736019
4.82067 12.46527 4.29845 -3.026089 -1.158081 2.239154
4.25424 10.16659 1.98419 3.606133 0.770034 2.678389
2.09034 10.81305 4.21074 1.876448 -0.923979 -3.893180
3.25361 5.10575 7.45415 2.489861 3.301952 0.849423
1.46279 5.48451 9.85347 3.732150 -1.001167 -0.730573
3.09667 7.77693 14.06887 4.648276 -0.004499 1.126279
4.71926 10.70531 14.64958 -3.459682 -0.107758 -2.364997
5.84335 8.25635 12.70525 -3.547167 4.931494 -2.055803
3.28385 9.88691 11.90836 -1.463553 -2.078515 3.557112
2.91147 6.55776 16.80724 -0.227145 -1.747663 -3.897955
0.31077 6.41718 15.15351 -1.760903 -0.564332 4.563536
3.33394 15.05074 5.61042 3.154559 -1.128517 -2.281679
2.44535 14.65892 0.89745 -3.868434 -0.276276 1.304267
5.14410 0.52858 5.29211 -4.352316 -0.996149 1.246401
5.27718 15.27736 3.15648 -0.450765 3.867138 1.068233
2.75083 0.02160 3.16581 0.416863 -3.882902 0.247247
2.36549 12.28138 6.13064 1.945410 2.995609 2.837127
16.84342 13.65231 7.62837 1.084178 -3.336460 -1.787416
3.09753 13.44602 13.37590 2.171505 1.371903 1.677670
4.91993 16.27251 14.18154 -3.658322 1.342322 -1.798977
4.85802 14.87240 11.13465 1.007274 2.145554 1.796046
2.21589 16.42581 12.54515 1.311918 -2.330517 -2.615248
2.05418 11.95589 16.03887 2.236020 3.617852 0.377544
16.69949 14.04225 16.42593 1.648532 -3.962015 -1.202636
6.17050 16.62606 0.52712 1.201310 3.177405 1.941082
9.56999 2.59830 5.25299 -0.757847 2.946356 4.484885
7.90429 2.31038 1.10228 -5.090076 0.357877 -4.347990
10.91137 5.49905 5.58529 -3.816017 -0.940429 0.443042
11.54539 3.33362 3.09805 0.828072 3.612544 0.260118
8.43199 4.95527 3.11892 0.208458 0.202106 0.240627
8.18157 1.42954 7.68426 -3.124380 2.430149 0.140806
5.29341 2.55210 7.90664 -2.243190 -10.080718 3.174304
5.97993 16.75050 8.91403 2.413810 1.447714 2.430774
8.83405 2.86651 13.42287 4.012219 -0.014049 0.476286
7.18222 2.09253 10.55833 -1.121427 2.866905 -2.576545
10.41190 5.74783 13.71936 -2.992170 -0.712373 -1.060000
11.66803 3.31689 11.87491 -1.199749 3.749835 -0.904946
8.97432 4.71112 11.02180 -2.114974 -2.625673 2.852055
8.15163 0.51748 15.38325 0.553164 3.938709 0.909913
6.13552 4.84338 0.50373 2.489964 2.199269 1.334665
8.96424 7.96969 5.66763 3.722211 0.326356 1.326204
6.46051 7.75433 1.65074 -0.193996 1.250971 -3.401532
10.80296 10.47067 6.67846 -2.700884 1.713727 -2.276250
11.26812 9.37692 3.69742 1.116913 -1.145425 3.736482
8.48970 5.58445 7.81362 2.031869 15.949959 7.850935
5.79409 7.01250 7.71857 1.569643 -3.672173 0.017118
6.14982 4.99695 9.86575 4.150486 -0.082860 1.222300
9.69513 8.95384 14.20436 -0.910343 -1.361644 -2.544076
7.89356 7.69707 10.21134 -3.553858 -0.133800 -0.644660
10.88492 11.70031 12.64602 -2.839178 -0.340177 2.378444
10.60133 9.00660 11.05637 0.991285 3.914305 1.703245
7.92055 10.46659 11.86845 1.459631 -3.937482 -0.083038
8.62374 6.65922 16.34369 -2.923100 0.806204 -1.823215
5.69557 7.36219 15.61194 -2.090929 -3.107923 2.202667
6.70650 2.66549 5.42548 4.319312 -2.566153 -1.642049
5.95045 1.16261 3.01609 3.088794 -6.584057 -0.810768
8.21220 12.03209 7.52522 1.075782 3.257766 -0.859989
5.12738 13.11476 7.61415 1.509527 0.624200 -2.594120
9.08529 14.32061 13.26489 4.356798 1.404583 -1.115556
7.57096 14.23762 9.60104 -3.130675 1.624875 -1.689611
10.64563 0.23723 13.46481 -4.013200 0.194045 0.018768
10.75475 15.37982 10.78587 1.602888 1.720533 3.137368
7.80275 16.73578 11.66730 0.817499 -3.551891 -1.213584
9.77681 12.42734 15.47438 -2.112552 2.142360 -3.043872
14.90819 2.59704 5.49007 3.812455 0.307084 -0.275529
13.57851 3.44443 0.50065 -3.144411 -0.849520 1.849572
16.95300 5.11321 5.28229 -3.614133 -0.034756 -0.945078
0.09826 2.80079 3.13247 -0.180953 3.886501 0.048384
14.55326 4.96887 3.28087 -0.707595 -4.043955 -1.098929
14.97033 0.54787 8.07277 -0.825419 3.706659 -1.429497
13.04419 0.66497 10.66658 0.493166 -2.348160 -2.962297
14.61968 2.52113 13.25697 2.076826 1.747966 2.997512
13.78316 3.38490 9.24325 -2.236467 -1.814389 2.363972
14.32242 5.37216 14.80258 3.310316 0.839404 -1.126759
14.16872 5.34894 11.70782 -1.124230 -4.192245 1.315813
13.60602 0.73177 15.68671 1.393538 3.974468 0.064738
10.82402 2.62815 15.85580 0.694049 -3.255323 -1.169553
12.24491 6.00095 1.65970 4.123715 -0.821489 0.534714
16.88699 8.34812 5.73944 -4.067861 0.312124 -1.717599
14.02846 8.51144 2.47878 -3.324270 -2.497814 0.633699
16.59043 11.56583 5.45276 -3.739106 -0.942693 1.426810
16.26105 9.74041 3.08689 2.523938 1.908798 3.225603
13.95564 9.61269 5.33171 1.530475 -1.452333 -3.269605
10.73699 7.61814 8.16245 -0.460784 -3.570415 -3.675260
11.62368 5.78014 9.82068 3.127738 -2.706857 -0.035992
15.01852 8.53888 15.24275 4.066220 -1.104453 -1.485954
12.60486 9.01779 8.59188 -0.841863 0.934157 3.121544
16.92887 11.19731 15.33829 -3.846340 0.298828 -2.393985
0.84232 8.80366 13.65724 -2.174152 3.267253 -1.356941
15.21532 6.41557 0.52394 -2.781037 2.507657 -2.331272
14.83886 14.34416 5.32066 3.512364 -0.614786 0.622908
13.96766 15.20466 16.90987 -1.579388 -2.801275 1.342409
16.95646 0.05426 5.49102 -3.515815 0.036924 0.073485
0.48688 14.73444 3.40186 -0.428125 4.135767 -0.507968
14.99705 16.36554 2.84292 0.300307 -3.501265 0.998240
14.05135 11.92933 7.52135 0.585062 3.715036 0.081134
11.17342 13.55115 7.62346 0.775144 -3.924795 0.183838
11.94449 11.85205 10.14598 2.186457 -1.206326 -3.070274
16.20166 13.57483 13.32515 -1.753216 2.200869 2.860279
13.63961 14.61809 9.42583 -3.523355 -1.045645 1.165990
16.27663 16.78338 14.09270 -3.399714 0.463348 -1.033166
16.35172 15.64064 11.05835 1.872323 0.731926 3.525257
13.54083 15.31490 12.64551 2.487448 0.986941 -3.232157
14.17311 12.38951 15.47958 1.822353 3.634103 0.021550
12.03382 14.28438 14.40057 -1.345381 -3.113429 2.064608
2.77359 4.86982 2.91941 -0.042873 -2.374229 0.405325
0.63766 12.32557 1.86307 0.656430 0.680604 -0.241041
5.25380 2.12181 15.97859 0.648793 -2.285891 -0.602558
6.01753 3.93873 7.17787 -2.613914 5.568119 -0.243592
0.60205 11.30966 11.92915 2.973830 0.369272 -0.156717
4.67798 13.56091 16.07449 -0.522422 -0.489253 -0.143231
2.13781 15.33138 9.62001 -2.118416 5.133997 1.210828
8.74379 10.80621 4.57460 0.466026 -3.472227 1.854243
8.64929 2.42235 3.15465 -0.976470 -2.986179 -0.253038
7.56084 14.93684 6.50195 1.559282 -1.710023 1.488790
11.90737 0.96028 1.27611 0.346895 0.140688 -0.662271
12.57158 6.84128 4.66545 -9.230700 5.534190 -3.063553
13.56156 7.36996 10.08868 1.779242 -0.916435 -0.695603
13.63983 9.58543 11.43385 -2.668631 0.122156 -0.330983
2.01924 3.93754 15.50203 -0.728476 0.541383 0.252132
0.81372 8.56569 10.60472 0.686181 -0.002752 1.595470
8.29611 4.36777 7.21891 2.503961 -3.907625 -1.315197
6.30533 10.14606 16.65804 -2.015684 -4.299611 -1.237761
8.18232 16.17226 2.73179 -0.187310 -1.021334 -2.937209
7.96868 0.01287 4.89856 -0.554361 1.956271 2.212211
4.05507 7.05983 9.69148 -1.367022 -0.441857 -0.129324
1.29433 3.16148 11.80923 1.900310 -0.801348 -1.264230
7.42869 6.81062 13.34607 1.926636 -0.798395 0.961165
4.86034 9.23814 5.08707 -1.088373 -0.216348 0.894244
2.02702 9.37375 1.26427 -1.651988 -1.710607 0.535096
15.51106 6.31662 7.96648 0.480965 -1.317072 0.256813
1.59236 7.89376 7.67087 -0.837757 -1.143214 -0.344302
1.02141 10.77069 8.69883 -1.098946 0.880516 -1.199148
2.83793 13.68922 9.03399 2.740768 -6.929982 -3.348629
7.43240 10.75062 2.64594 -1.518355 -1.883449 -3.069541
7.04450 11.96690 0.19303 2.705520 5.657547 2.554049
9.76665 12.84111 4.73183 4.175452 5.925556 0.592416
8.09684 15.12282 16.16746 1.360512 -0.868635 0.606078
15.14505 13.10820 2.19914 0.236275 0.296684 -0.597274
5.33539 9.81020 9.84903 -0.314902 1.063916 0.791629
7.00530 12.79384 13.81540 -0.831099 -1.763137 -0.342433
12.12166 14.72912 2.61282 -0.709464 2.059798 0.821374
11.72533 1.29873 7.69743 0.664901 0.035172 -1.166053
0.10141 4.73985 13.15509 -3.167148 1.786279 1.776259
14.17270 6.67952 4.84087 14.171793 -0.753094 1.548338
15.29432 10.50396 12.57868 0.120469 0.694874 4.046902
12.78418 8.36114 16.47238 0.295199 0.458182 -0.044895
11.61859 12.89636 0.35674 0.246109 0.238455 0.556914
3.30810 5.41665 2.14853 0.362288 0.107859 -0.480169
1.68609 12.46012 2.12885 1.388381 -0.583963 -0.297677
4.61874 2.42204 16.81359 -0.213821 -0.132072 0.310065
2.22740 5.60299 3.50936 -0.309784 0.123526 0.411999
0.20123 11.68624 1.10408 0.223067 -1.112092 -1.126596
5.58419 3.02254 15.46427 0.129344 0.169174 -0.243826
6.11037 8.98393 4.67530 0.183951 0.358548 -0.529935
2.29853 10.08739 0.16627 -0.278811 0.896903 -0.049125
15.01239 7.43962 8.50553 0.322080 0.653872 -0.666805
2.43916 8.89145 7.40211 0.808944 -0.227679 0.093313
1.98821 10.45705 9.57504 0.712022 0.957628 -0.239696
3.97302 12.99091 9.15435 1.139221 -1.642659 -0.621778
6.92899 11.97115 2.88976 -0.643939 0.091040 0.152030
7.28383 12.53946 1.37276 1.071232 2.444174 0.057557
8.50430 13.24020 4.54003 -0.171579 -0.077611 0.336822
7.00047 15.72534 15.68716 -0.323245 -0.880702 -0.437555
14.40956 12.31355 2.98105 -0.874388 0.286583 0.249036
5.90668 10.03684 8.65908 0.926811 -0.118286 -0.065968
6.92221 13.96479 13.17030 0.290808 0.450800 0.473132
11.94279 13.48201 3.05946 0.670816 -0.309364 -0.092402
10.64041 1.07389 8.44612 0.078426 -0.065422 0.835900
0.37187 5.83624 12.43326 -0.588150 0.365619 -0.205631
13.52242 5.52459 5.09441 3.896073 -2.746187 2.048196
16.00485 10.24943 11.47691 0.362355 -0.485893 0.479384
11.46833 8.13506 16.37947 -0.489439 -0.581989 0.623860
11.70608 11.55944 0.29168 0.420038 -0.326939 -0.764198
6.98409 4.07249 6.75962 -2.287564 0.156229 -0.799599
6.08762 3.76343 8.25143 1.003295 2.391930 0.820418
5.54817 3.08362 6.68560 0.009500 1.856327 -2.946056
16.90641 11.43843 12.74750 0.724521 0.969336 0.071937
1.37354 12.07809 11.98692 0.364862 0.377814 -0.040827
0.07578 11.39772 10.98347 0.014157 0.416804 -0.289475
5.71822 13.50583 15.74887 -0.396170 0.215550 -0.056672
4.32195 14.58809 15.99698 -0.245149 0.204564 -0.089762
4.60828 13.23180 0.11441 -0.079829 0.033956 0.131040
1.47685 14.57670 9.19628 -2.463541 1.433064 0.619271
2.50455 15.98370 8.82793 0.134401 0.471197 -0.153079
2.98112 14.84824 10.11329 0.381163 2.150295 2.463599
7.85683 10.27006 4.24920 -0.080676 -1.011114 1.511886
8.47608 11.49240 5.37257 -1.088048 -1.278084 0.248964
9.15789 11.37463 3.73833 -0.264873 -1.326808 -0.190054
9.56303 2.40906 3.74294 0.114136 -0.667270 -0.896820
8.81280 1.88877 2.22221 0.785848 -0.333245 0.372669
8.37263 3.44721 2.95274 1.145832 0.109023 0.435058
6.92017 15.52420 7.15155 -1.047686 0.268953 0.970450
7.34551 14.10511 5.83214 -0.549833 -0.946390 -0.089920
6.96669 15.45648 5.75471 -0.527994 0.633437 -0.651322
12.58954 1.13353 2.11246 0.121990 0.013275 0.077915
10.90590 1.27919 1.55039 -0.259554 0.149627 0.057287
11.89915 16.89949 1.02871 -0.055499 -0.286107 -0.183540
13.04292 6.10721 3.99983 -3.627528 -0.542404 -2.791860
12.93931 6.72369 5.69107 -3.499270 0.806268 2.192196
11.49236 6.69381 4.65532 -1.111868 -0.623553 0.297293
14.09379 8.30829 9.95334 0.327296 -0.556230 -0.568943
12.94018 7.42776 10.97905 -0.547000 -0.530308 -0.363618
14.27500 6.55735 10.19487 0.214554 -0.254860 0.317915
13.44419 10.08477 12.38888 -1.391360 -0.168027 -0.522325
13.77338 8.52407 11.60398 0.254032 0.616095 0.920939
14.54285 9.99605 10.99131 -1.131783 -0.248924 -1.510201
2.26092 4.19002 14.46606 -0.576891 -0.212397 0.299110
2.91089 3.56998 16.00563 -0.200052 0.065037 0.042444
1.24980 3.17127 15.51851 -0.575227 0.133627 -0.162656
1.35083 7.61663 10.59812 -0.195004 -0.234828 -0.004674
16.74366 8.37731 10.70327 -0.256335 -0.150732 0.018490
1.00588 9.08837 9.66727 -0.280953 -0.883530 0.337928
7.89761 5.14903 6.55359 -0.931948 -1.389977 -4.269133
7.71995 4.34137 8.15110 -0.891439 -3.399694 1.250270
9.35766 4.56464 7.43347 3.242103 -3.511280 -1.440383
5.71197 11.04462 16.44347 -0.939532 -1.635113 -0.850941
7.35868 10.35421 16.47682 0.272940 -1.714738 -0.651464
5.97535 9.33528 16.01369 -0.260285 -0.513587 -0.334942
8.71688 15.96249 1.80469 0.036273 -0.226555 -0.446514
8.64192 0.02491 3.22369 0.249324 -0.466060 -1.288972
8.23536 15.30148 3.38471 0.435391 -0.256005 -0.360485
9.02990 16.92875 4.66868 0.155880 -0.163830 0.890710
7.43774 16.14897 4.50196 -0.043754 0.491296 0.618615
7.83563 0.05948 5.97867 0.174902 0.261551 0.081637
4.83095 6.30774 9.81350 -0.301758 0.002374 0.354714
4.46392 7.92160 9.16802 -0.339765 -0.233998 -0.028673
3.68677 7.36446 10.67443 -0.040842 0.055205 0.145224
1.43251 2.09444 11.64438 0.395595 -0.008228 0.035361
1.55452 3.39937 12.84412 0.525535 -0.632327 -0.434098
0.25445 3.42766 11.62377 0.345786 -0.622079 -0.678933
6.56188 6.89525 14.00428 0.499888 -0.099621 -0.081368
7.38637 7.57549 12.57098 1.112776 -0.642829 0.315575
7.43696 5.83094 12.87901 0.165793 -0.124627 0.050786
-----------------------------------------------------------------------------------
total drift: 0.035125 0.019260 -0.069331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1860670527 eV
energy without entropy= -1798.1162555150 energy(sigma->0) = -1798.16279654
d Force = 0.6045889E-02[ 0.601E-02, 0.609E-02] d Energy = 0.6047219E-02-0.133E-05
d Force =-0.1087663E+00[-0.109E+00,-0.109E+00] d Ewald =-0.1087668E+00 0.460E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 18 -------------------------------------------
--------------------------------------------
Iteration 18( 1) number of electron 1312.0000293 magnetization
--------------------------------------------
Iteration 18( 2) number of electron 1312.0000293 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.3734693 -503.9234895 -538.4225753 -6.4966426 -3.6227282 41.7439782
in kB -172.6338635 -164.3343763 -175.5848655 -2.1186187 -1.1814071 13.6131194
external PRESSURE = -170.8510351 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.70 kB
total pressure = -168.15 kB
Total+kin. -169.775 -161.828 -172.850 -2.234 -1.034 13.533
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12290 1.34726 16.78341 0.223406 -0.770630 0.052661
4.14070 1.63384 6.54739 -2.389429 -0.998241 -1.519453
1.38291 3.75051 1.97383 -1.266083 -0.296001 -0.780027
4.16043 4.05704 4.14006 0.740060 0.492002 1.225905
1.77564 1.76741 8.61177 0.031831 0.979018 0.087710
4.09467 1.03248 14.66251 -1.005468 -0.752808 -1.368949
2.40338 4.13478 10.64729 0.635632 0.733390 -1.466419
4.58514 3.98272 13.03851 0.204175 -0.105095 -0.475468
1.39472 5.48118 16.38227 -1.151335 1.160987 0.852747
4.99343 5.44825 6.84775 -2.350548 1.196923 -1.033825
0.98028 10.59591 2.66139 -0.678330 -0.165214 2.100625
3.99228 10.73206 3.83731 -1.069195 1.033846 -1.740268
2.62879 6.34207 8.69254 0.744406 -2.182032 -0.147188
3.99694 6.59360 15.27574 -0.713405 0.483955 0.583264
1.40448 9.62199 12.04915 1.004493 -0.707621 1.664358
4.21189 9.19707 13.33670 -0.205378 0.300670 -0.414072
1.24562 13.26468 0.27538 -0.169083 1.142102 -0.978520
4.00564 13.26002 5.88581 -1.330075 -0.472536 -0.264886
1.52978 15.85493 2.12881 -0.365694 0.256551 -0.161490
4.11156 16.17649 4.30157 -0.399485 0.025740 -0.348850
1.48550 12.63318 7.77973 -0.660148 -0.342492 -3.411171
3.62634 12.44373 15.00093 -1.424359 -0.672016 -1.236472
1.20238 16.34160 10.87303 -2.608663 2.396657 2.589231
3.84134 15.28955 12.83100 -0.724695 -0.069920 0.286761
6.88403 1.21091 16.74558 0.751566 -0.801705 0.239569
8.16584 2.78807 6.41085 1.592274 -5.006903 -1.795245
7.01157 3.81505 2.00660 -0.890772 0.448928 -1.176762
10.06254 4.15632 4.24964 0.510976 -0.154415 -0.447232
6.65520 1.48834 8.76943 0.993367 -1.341479 1.522689
9.64655 1.55593 14.56511 0.109731 0.184233 -0.437822
7.19068 3.98392 11.03302 0.153802 -0.596557 0.453223
9.97380 4.17309 12.53000 0.338055 0.312006 0.166308
6.73047 6.66208 0.02229 0.715315 -0.220868 0.568256
9.77777 6.67018 6.79614 2.129980 3.141580 -0.342416
6.06007 9.65097 1.45283 -2.335997 -1.712264 0.452244
10.02421 9.58453 5.20210 0.890629 -0.441798 0.598890
7.09424 6.38464 8.91919 -1.924837 1.807701 1.642653
8.99494 7.03275 14.35327 1.935234 -0.037266 0.714429
6.78081 9.00877 11.19442 2.277712 0.026950 0.540604
9.73756 10.00496 12.46096 0.208577 -0.330656 -0.575546
8.04811 13.04982 15.66203 2.314107 0.826826 -0.717075
10.01660 12.21350 6.75349 0.547967 -0.216289 3.120386
6.38059 16.55817 2.34501 -1.687314 0.328177 -1.274214
7.27864 1.58340 4.11590 -2.049639 0.258938 0.101235
7.09798 13.62142 7.76431 0.353815 -1.862806 1.894222
10.46103 13.16661 13.94580 0.171349 -0.194428 0.130923
6.57441 15.68958 10.39016 0.686063 -0.860877 -0.604396
9.59687 15.92430 12.30401 0.358393 -0.365948 -0.010362
12.48554 1.94905 16.78538 0.779057 1.034885 -1.348699
16.02093 1.44051 6.61983 0.316484 -0.054765 0.273737
12.97606 4.37213 2.17457 -0.648154 -0.497643 -1.650981
15.86445 3.84030 4.27092 1.247438 -0.249701 0.270822
13.43624 1.47399 8.95490 1.443948 0.192786 2.365846
15.24574 1.38235 14.76545 -0.659274 -0.622445 0.048933
12.79737 4.41817 10.67476 -0.589667 0.494461 -0.179435
14.98768 4.46000 13.25707 -2.484912 0.692503 0.146432
13.58288 7.25886 1.11301 0.742644 -0.909159 1.187819
15.95311 6.64330 5.90416 4.267323 0.620066 0.220710
12.95471 8.57507 4.05023 0.199666 4.448294 -2.245152
15.86905 9.80815 4.92617 0.733117 -0.376838 -0.889489
12.47709 7.05010 8.59998 -4.197093 2.318370 2.317045
15.50900 6.68200 15.65651 -0.370273 -0.360792 0.128178
12.18861 9.87372 10.27142 -2.365603 0.426796 -2.902704
16.30857 9.71015 14.27378 2.253367 -1.356759 2.334752
13.00858 13.74379 15.99357 1.363705 0.143190 -1.337080
15.55855 12.87401 6.47769 0.174090 0.565786 -0.094892
14.09696 14.92665 1.84494 0.455189 0.824400 -0.655307
16.04971 15.64199 4.31080 0.076718 -0.237965 -1.026008
12.71789 12.95701 8.66887 -0.831169 0.003651 0.427860
15.96482 12.86041 15.13399 0.151916 -0.337279 0.197701
12.74044 15.72565 10.85526 0.403650 0.513201 0.198722
15.55603 15.38822 12.81998 0.341014 -0.130980 -0.923776
0.33856 16.97255 1.02046 3.850959 0.464290 -0.112903
3.19059 2.99399 5.50715 3.830141 -1.063117 -0.586187
2.26888 2.51004 0.80386 -4.075664 -0.328593 0.854882
4.97425 5.58757 4.98451 -1.443553 -2.750406 2.082953
5.57080 2.97898 3.19019 -1.215349 7.317933 -0.529087
2.81607 0.57623 7.54544 0.174053 4.106451 0.357372
0.40271 2.60480 7.46798 0.033140 -3.924832 0.589557
0.92362 1.10469 10.22111 2.018798 -2.558598 -2.787338
3.98514 2.09402 12.97695 1.372480 1.932887 3.182711
3.04284 3.05669 9.23353 -3.846526 -0.943499 1.422887
4.06676 4.67602 14.77867 3.112592 3.348013 -3.387945
6.50006 4.10839 12.84623 -2.882140 -0.754529 -3.218168
3.81168 4.97959 11.62253 -0.775810 -3.892382 1.423581
2.18652 0.50061 15.29075 1.334997 2.528788 1.925097
16.53019 2.37352 15.99523 0.209770 -3.941916 -0.871638
0.41841 4.96694 0.90754 3.920931 -1.184516 -0.735679
4.82067 12.46532 4.29849 -3.026123 -1.158094 2.239410
4.25417 10.16664 1.98422 3.606623 0.769795 2.678387
2.09034 10.81307 4.21073 1.876428 -0.924135 -3.892683
3.25358 5.10577 7.45413 2.490217 3.301678 0.849466
1.46279 5.48453 9.85350 3.732689 -1.001868 -0.731014
3.09668 7.77696 14.06885 4.648742 -0.004439 1.126619
4.71930 10.70537 14.64964 -3.460122 -0.107365 -2.365155
5.84332 8.25641 12.70518 -3.545351 4.929875 -2.054533
3.28386 9.88694 11.90834 -1.463819 -2.079008 3.557447
2.91146 6.55772 16.80720 -0.226929 -1.746710 -3.897007
0.31080 6.41718 15.15357 -1.761314 -0.564391 4.562952
3.33397 15.05080 5.61042 3.153961 -1.128710 -2.281824
2.44540 14.65884 0.89745 -3.869174 -0.275419 1.304068
5.14408 0.52867 5.29210 -4.352508 -0.996767 1.246899
5.27721 15.27737 3.15643 -0.451046 3.867451 1.068791
2.75085 0.02156 3.16572 0.416184 -3.882636 0.248050
2.36544 12.28138 6.13064 1.945960 2.995786 2.836449
16.84339 13.65228 7.62838 1.084165 -3.335749 -1.787669
3.09751 13.44605 13.37589 2.171678 1.372192 1.677467
4.91997 16.27257 14.18151 -3.659170 1.341654 -1.798604
4.85805 14.87239 11.13470 1.006555 2.145472 1.795318
2.21587 16.42580 12.54512 1.312260 -2.330456 -2.614677
2.05419 11.95586 16.03889 2.235690 3.618004 0.377527
16.69953 14.04224 16.42594 1.647784 -3.961662 -1.202874
6.17050 16.62610 0.52706 1.201314 3.177212 1.941921
9.56994 2.59829 5.25305 -0.757460 2.946549 4.483710
7.90430 2.31040 1.10224 -5.090122 0.358300 -4.346699
10.91137 5.49905 5.58523 -3.816119 -0.941725 0.442422
11.54537 3.33360 3.09803 0.827247 3.612161 0.260544
8.43201 4.95527 3.11896 0.208973 0.203462 0.241282
8.18161 1.42958 7.68433 -3.125193 2.430054 0.139594
5.29344 2.55207 7.90665 -2.243326 -10.081447 3.173616
5.97995 16.75061 8.91399 2.413442 1.446648 2.431388
8.83401 2.86654 13.42291 4.013148 -0.014270 0.475905
7.18221 2.09253 10.55835 -1.121739 2.867105 -2.577152
10.41192 5.74785 13.71936 -2.992266 -0.712693 -1.060095
11.66806 3.31688 11.87491 -1.199900 3.750060 -0.904844
8.97432 4.71109 11.02175 -2.115012 -2.624955 2.852309
8.15167 0.51750 15.38324 0.553113 3.938349 0.909695
6.13552 4.84335 0.50374 2.489916 2.199048 1.334900
8.96416 7.96965 5.66763 3.723163 0.326412 1.326791
6.46052 7.75435 1.65076 -0.194369 1.250776 -3.401691
10.80296 10.47068 6.67842 -2.700437 1.713123 -2.275028
11.26810 9.37692 3.69734 1.117547 -1.145769 3.738131
8.48961 5.58440 7.81363 2.030819 15.947126 7.851896
5.79407 7.01247 7.71859 1.569858 -3.671513 0.017025
6.14974 4.99696 9.86579 4.151469 -0.083116 1.221825
9.69513 8.95381 14.20442 -0.910514 -1.361633 -2.544591
7.89358 7.69709 10.21136 -3.553822 -0.134106 -0.644951
10.88498 11.70032 12.64602 -2.839510 -0.339536 2.378320
10.60130 9.00661 11.05633 0.991310 3.914175 1.703492
7.92053 10.46657 11.86839 1.459924 -3.937014 -0.082690
8.62379 6.65919 16.34366 -2.923662 0.806641 -1.823561
5.69558 7.36217 15.61189 -2.091070 -3.107568 2.203457
6.70653 2.66552 5.42552 4.319325 -2.567339 -1.643011
5.95049 1.16254 3.01603 3.087701 -6.580831 -0.809511
8.21224 12.03199 7.52517 1.075811 3.258340 -0.858919
5.12735 13.11476 7.61415 1.510266 0.624222 -2.594707
9.08528 14.32069 13.26490 4.357349 1.403879 -1.115952
7.57098 14.23758 9.60115 -3.130711 1.625368 -1.690358
10.64564 0.23725 13.46478 -4.013531 0.193580 0.018845
10.75475 15.37976 10.78594 1.602769 1.720719 3.136691
7.80273 16.73577 11.66730 0.817418 -3.551789 -1.213892
9.77676 12.42738 15.47434 -2.111493 2.141969 -3.043641
14.90824 2.59701 5.49006 3.812088 0.307262 -0.275173
13.57850 3.44438 0.50060 -3.144291 -0.848828 1.849930
16.95301 5.11317 5.28232 -3.613335 -0.035460 -0.945354
0.09835 2.80072 3.13255 -0.181644 3.887197 0.047376
14.55326 4.96880 3.28085 -0.707549 -4.042753 -1.098001
14.97033 0.54781 8.07272 -0.825293 3.707283 -1.429223
13.04417 0.66495 10.66656 0.493463 -2.348241 -2.962471
14.61970 2.52115 13.25705 2.076588 1.747435 2.996545
13.78310 3.38495 9.24317 -2.235333 -1.814787 2.364251
14.32246 5.37215 14.80263 3.309881 0.839476 -1.127294
14.16875 5.34899 11.70780 -1.124584 -4.192794 1.316039
13.60593 0.73184 15.68671 1.394260 3.973368 0.064564
10.82404 2.62815 15.85586 0.694109 -3.254994 -1.169881
12.24488 6.00098 1.65974 4.124367 -0.821845 0.534266
16.88698 8.34807 5.73946 -4.067509 0.312671 -1.717579
14.02843 8.51155 2.47881 -3.323407 -2.499027 0.633645
16.59039 11.56590 5.45274 -3.738665 -0.943320 1.427147
16.26100 9.74041 3.08693 2.524035 1.908365 3.225607
13.95566 9.61263 5.33174 1.530102 -1.451642 -3.269206
10.73696 7.61814 8.16248 -0.460680 -3.570177 -3.675530
11.62367 5.78010 9.82068 3.127803 -2.706319 -0.035821
15.01856 8.53891 15.24276 4.066190 -1.104695 -1.486213
12.60487 9.01779 8.59185 -0.841740 0.933573 3.121649
16.92885 11.19733 15.33832 -3.846111 0.299044 -2.394213
0.84235 8.80364 13.65722 -2.174496 3.267517 -1.356815
15.21528 6.41557 0.52390 -2.780113 2.507515 -2.330023
14.83885 14.34413 5.32066 3.512486 -0.614236 0.622787
13.96765 15.20464 16.90998 -1.579195 -2.801189 1.341651
16.95647 0.05427 5.49102 -3.515824 0.036768 0.073641
0.48687 14.73448 3.40190 -0.428235 4.135112 -0.508008
14.99708 16.36548 2.84288 0.299757 -3.500790 0.998353
14.05130 11.92936 7.52137 0.585068 3.714398 0.081061
11.17342 13.55114 7.62343 0.774830 -3.924519 0.184393
11.94456 11.85209 10.14604 2.185374 -1.206385 -3.070647
16.20168 13.57487 13.32518 -1.753644 2.200618 2.860041
13.63957 14.61808 9.42579 -3.523052 -1.045476 1.166315
16.27660 16.78340 14.09264 -3.399347 0.463043 -1.032585
16.35169 15.64071 11.05832 1.872298 0.731124 3.525817
13.54082 15.31495 12.64547 2.487265 0.986331 -3.231853
14.17309 12.38951 15.47960 1.821946 3.634601 0.021434
12.03379 14.28439 14.40056 -1.345075 -3.113903 2.064925
2.77364 4.86981 2.91944 -0.044855 -2.378046 0.405531
0.63777 12.32559 1.86307 0.654649 0.682022 -0.238964
5.25381 2.12178 15.97860 0.645577 -2.286813 -0.599223
6.01758 3.93885 7.17782 -2.613783 5.566594 -0.246164
0.60210 11.30967 11.92915 2.982916 0.367327 -0.160725
4.67793 13.56090 16.07440 -0.516791 -0.485955 -0.141619
2.13780 15.33141 9.62003 -2.117641 5.142456 1.216477
8.74382 10.80615 4.57464 0.471397 -3.471795 1.845355
8.64934 2.42230 3.15458 -0.973053 -2.988422 -0.252515
7.56084 14.93680 6.50192 1.563693 -1.715717 1.482281
11.90740 0.96029 1.27610 0.356884 0.139444 -0.661473
12.57151 6.84119 4.66542 -9.231852 5.532842 -3.063616
13.56157 7.36995 10.08874 1.770038 -0.917637 -0.695566
13.63984 9.58539 11.43382 -2.674777 0.130875 -0.321879
2.01924 3.93751 15.50196 -0.727799 0.546885 0.251288
0.81366 8.56569 10.60475 0.689109 -0.002822 1.590634
8.29615 4.36778 7.21893 2.509415 -3.904336 -1.316344
6.30536 10.14602 16.65804 -2.023066 -4.288848 -1.236617
8.18232 16.17233 2.73181 -0.187331 -1.021323 -2.939265
7.96869 0.01274 4.89862 -0.560945 1.957466 2.208365
4.05512 7.05979 9.69154 -1.371163 -0.438814 -0.130751
1.29441 3.16154 11.80918 1.902168 -0.802947 -1.258657
7.42861 6.81056 13.34609 1.924713 -0.787043 0.964093
4.86041 9.23814 5.08701 -1.092629 -0.215767 0.896065
2.02706 9.37372 1.26435 -1.652730 -1.710612 0.535561
15.51103 6.31659 7.96650 0.478280 -1.311269 0.258795
1.59236 7.89376 7.67087 -0.838881 -1.144661 -0.343996
1.02138 10.77067 8.69881 -1.094518 0.879996 -1.195247
2.83798 13.68922 9.03398 2.747955 -6.938640 -3.348737
7.43241 10.75065 2.64595 -1.519209 -1.878953 -3.068121
7.04450 11.96692 0.19300 2.702211 5.652933 2.548017
9.76665 12.84109 4.73186 4.177226 5.925083 0.593405
8.09682 15.12286 16.16747 1.361219 -0.869523 0.606126
15.14502 13.10820 2.19906 0.240908 0.300480 -0.601768
5.33534 9.81018 9.84905 -0.314702 1.063765 0.791336
7.00535 12.79382 13.81544 -0.830714 -1.767234 -0.341377
12.12164 14.72913 2.61278 -0.708895 2.061095 0.820686
11.72533 1.29879 7.69742 0.666360 0.035688 -1.167580
0.10141 4.73990 13.15511 -3.165550 1.783911 1.776436
14.17272 6.67950 4.84088 14.175255 -0.748665 1.550342
15.29438 10.50397 12.57869 0.117274 0.696790 4.051153
12.78419 8.36110 16.47239 0.300454 0.459581 -0.044667
11.61864 12.89638 0.35673 0.245575 0.238491 0.556840
3.30779 5.41680 2.14858 0.365334 0.109277 -0.483272
1.68612 12.46013 2.12874 1.391900 -0.583963 -0.296598
4.61875 2.42194 16.81376 -0.212058 -0.132638 0.307168
2.22738 5.60287 3.50923 -0.311862 0.125638 0.414958
0.20173 11.68609 1.10417 0.221380 -1.114694 -1.130300
5.58409 3.02246 15.46426 0.129952 0.171121 -0.244496
6.11023 8.98390 4.67521 0.188145 0.357775 -0.531428
2.29835 10.08746 0.16639 -0.278499 0.897135 -0.050137
15.01241 7.43984 8.50571 0.324451 0.648198 -0.669262
2.43912 8.89140 7.40215 0.810075 -0.226176 0.092898
1.98849 10.45711 9.57505 0.707556 0.958521 -0.243418
3.97305 12.99083 9.15422 1.135927 -1.644642 -0.623946
6.92900 11.97142 2.88964 -0.642236 0.086793 0.151446
7.28371 12.53934 1.37253 1.072533 2.446764 0.062992
8.50438 13.24016 4.53996 -0.173385 -0.076956 0.336820
7.00037 15.72515 15.68717 -0.324076 -0.879817 -0.437743
14.40986 12.31354 2.98081 -0.878490 0.282639 0.253353
5.90652 10.03688 8.65904 0.926712 -0.118346 -0.065562
6.92182 13.96450 13.17015 0.290944 0.454282 0.471870
11.94278 13.48208 3.05939 0.670593 -0.310903 -0.091694
10.64047 1.07357 8.44595 0.076817 -0.065994 0.837183
0.37161 5.83628 12.43326 -0.587581 0.366671 -0.206507
13.52232 5.52475 5.09448 3.896873 -2.747971 2.050175
16.00483 10.24956 11.47713 0.365207 -0.487281 0.474453
11.46861 8.13485 16.37927 -0.494883 -0.583117 0.623580
11.70629 11.55950 0.29161 0.419957 -0.327609 -0.764040
6.98411 4.07239 6.75942 -2.288227 0.157311 -0.798150
6.08720 3.76350 8.25133 1.004361 2.392608 0.822413
5.54819 3.08368 6.68556 0.009290 1.856770 -2.944158
16.90695 11.43854 12.74739 0.715697 0.970270 0.081564
1.37365 12.07803 11.98681 0.365826 0.377979 -0.040928
0.07577 11.39788 10.98373 0.011544 0.416857 -0.294988
5.71842 13.50588 15.74888 -0.402981 0.216372 -0.055326
4.32180 14.58818 15.99725 -0.243614 0.200968 -0.090145
4.60831 13.23164 0.11433 -0.079840 0.034297 0.129608
1.47705 14.57674 9.19621 -2.464043 1.433773 0.619664
2.50465 15.98390 8.82800 0.133182 0.468728 -0.150975
2.98113 14.84847 10.11345 0.376193 2.151568 2.459650
7.85683 10.27021 4.24931 -0.083894 -1.013056 1.509696
8.47617 11.49228 5.37229 -1.090165 -1.272029 0.257033
9.15798 11.37486 3.73843 -0.266066 -1.330097 -0.189036
9.56306 2.40898 3.74309 0.111774 -0.668875 -0.898563
8.81277 1.88850 2.22211 0.785470 -0.329918 0.376157
8.37294 3.44732 2.95305 1.142837 0.108627 0.431955
6.92034 15.52403 7.15134 -1.052596 0.274095 0.976447
7.34558 14.10493 5.83223 -0.549069 -0.944879 -0.089277
6.96666 15.45643 5.75466 -0.527547 0.632197 -0.651113
12.58977 1.13352 2.11250 0.118455 0.012615 0.074259
10.90616 1.27934 1.55014 -0.266345 0.151296 0.060200
11.89917 16.89950 1.02868 -0.055772 -0.285666 -0.183322
13.04310 6.10702 3.99985 -3.629731 -0.539619 -2.790095
12.93928 6.72388 5.69108 -3.500402 0.807058 2.189031
11.49223 6.69383 4.65545 -1.109477 -0.623411 0.295356
14.09365 8.30810 9.95345 0.330980 -0.550002 -0.570027
12.94007 7.42780 10.97905 -0.546849 -0.530056 -0.363760
14.27475 6.55738 10.19497 0.218805 -0.259078 0.318218
13.44404 10.08488 12.38909 -1.388955 -0.171806 -0.529803
13.77362 8.52432 11.60406 0.253924 0.608230 0.921564
14.54270 9.99605 10.99146 -1.126586 -0.246059 -1.512906
2.26088 4.19021 14.46599 -0.576736 -0.213309 0.300642
2.91077 3.57009 16.00570 -0.197423 0.063985 0.042600
1.24993 3.17132 15.51846 -0.578462 0.130523 -0.162914
1.35095 7.61670 10.59774 -0.195917 -0.234288 -0.002799
16.74365 8.37719 10.70316 -0.257061 -0.150836 0.018505
1.00599 9.08833 9.66718 -0.282313 -0.883542 0.340634
7.89743 5.14904 6.55352 -0.930430 -1.391819 -4.266112
7.71987 4.34104 8.15101 -0.889781 -3.397665 1.250097
9.35801 4.56477 7.43333 3.234070 -3.510795 -1.441371
5.71161 11.04474 16.44327 -0.932239 -1.643486 -0.847624
7.35864 10.35427 16.47664 0.273991 -1.714928 -0.651808
5.97524 9.33514 16.01399 -0.260302 -0.515052 -0.337256
8.71695 15.96258 1.80474 0.035864 -0.226824 -0.446737
8.64210 0.02484 3.22365 0.249088 -0.464166 -1.287279
8.23528 15.30158 3.38464 0.435723 -0.257890 -0.359190
9.02979 16.92870 4.66885 0.159869 -0.164843 0.889292
7.43757 16.14892 4.50188 -0.042121 0.493279 0.619844
7.83549 0.05944 5.97862 0.174587 0.261348 0.084546
4.83094 6.30784 9.81350 -0.298761 -0.001160 0.355322
4.46391 7.92142 9.16778 -0.339970 -0.233262 -0.027047
3.68667 7.36433 10.67448 -0.039879 0.056073 0.144315
1.43243 2.09441 11.64454 0.395039 -0.007330 0.034221
1.55488 3.39917 12.84417 0.523450 -0.631020 -0.436835
0.25460 3.42784 11.62379 0.343556 -0.621761 -0.678903
6.56185 6.89529 14.00455 0.502454 -0.098966 -0.085436
7.38667 7.57525 12.57062 1.110992 -0.644246 0.319057
7.43687 5.83115 12.87913 0.165716 -0.133991 0.047543
-----------------------------------------------------------------------------------
total drift: 0.035635 0.017828 -0.065332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1924848285 eV
energy without entropy= -1798.1228502173 energy(sigma->0) = -1798.16927329
d Force = 0.6412495E-02[ 0.637E-02, 0.645E-02] d Energy = 0.6417776E-02-0.528E-05
d Force =-0.1079872E+00[-0.108E+00,-0.108E+00] d Ewald =-0.1079873E+00 0.115E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.33E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 19 -------------------------------------------
--------------------------------------------
Iteration 19( 1) number of electron 1312.0000292 magnetization
--------------------------------------------
Iteration 19( 2) number of electron 1312.0000292 magnetization
--------------------------------------------
Iteration 19( 3) number of electron 1312.0000292 magnetization
--------------------------------------------
Iteration 19( 4) number of electron 1312.0000292 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.3069500 -503.8696961 -538.3658863 -6.4763362 -3.6237783 41.7317029
in kB -172.6121709 -164.3168338 -175.5663787 -2.1119965 -1.1817495 13.6091163
external PRESSURE = -170.8317945 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.70 kB
total pressure = -168.13 kB
Total+kin. -169.753 -161.807 -172.830 -2.229 -1.034 13.529
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12292 1.34720 16.78343 0.223273 -0.769736 0.052506
4.14068 1.63383 6.54741 -2.388434 -0.998091 -1.519115
1.38287 3.75048 1.97384 -1.265519 -0.296122 -0.779541
4.16041 4.05705 4.14002 0.741373 0.491766 1.226285
1.77564 1.76741 8.61182 0.031635 0.979028 0.087197
4.09462 1.03248 14.66252 -1.004973 -0.752776 -1.368807
2.40338 4.13473 10.64729 0.636525 0.734920 -1.467463
4.58507 3.98273 13.03846 0.204958 -0.105106 -0.475005
1.39474 5.48116 16.38231 -1.151719 1.160651 0.851643
4.99346 5.44822 6.84772 -2.351308 1.198141 -1.034271
0.98027 10.59593 2.66138 -0.678045 -0.164917 2.101810
3.99231 10.73208 3.83732 -1.069703 1.033756 -1.740738
2.62881 6.34213 8.69255 0.744286 -2.183501 -0.147064
3.99695 6.59362 15.27573 -0.713825 0.482637 0.582872
1.40442 9.62196 12.04911 1.005515 -0.707430 1.664796
4.21190 9.19703 13.33673 -0.206005 0.300989 -0.415721
1.24559 13.26466 0.27537 -0.169086 1.142474 -0.978516
4.00568 13.26001 5.88579 -1.330382 -0.472679 -0.264943
1.52975 15.85493 2.12878 -0.365259 0.256501 -0.161158
4.11149 16.17646 4.30156 -0.398944 0.025909 -0.349132
1.48553 12.63318 7.77970 -0.662487 -0.342500 -3.411192
3.62639 12.44376 15.00094 -1.425508 -0.673154 -1.237787
1.20242 16.34158 10.87302 -2.610543 2.396850 2.591211
3.84129 15.28960 12.83103 -0.723918 -0.070188 0.286635
6.88397 1.21093 16.74559 0.752184 -0.802236 0.239146
8.16584 2.78806 6.41082 1.593927 -5.006350 -1.793099
7.01157 3.81502 2.00658 -0.888998 0.448509 -1.175770
10.06250 4.15632 4.24962 0.511472 -0.153556 -0.447104
6.65515 1.48834 8.76947 0.993980 -1.341170 1.522035
9.64652 1.55597 14.56511 0.109059 0.183557 -0.437758
7.19068 3.98393 11.03303 0.153373 -0.597063 0.453388
9.97384 4.17309 12.52998 0.337833 0.311858 0.166057
6.73047 6.66209 0.02229 0.715083 -0.221409 0.568675
9.77775 6.67021 6.79614 2.129125 3.140409 -0.342350
6.06006 9.65096 1.45286 -2.334560 -1.710960 0.451845
10.02419 9.58453 5.20215 0.891177 -0.441580 0.597532
7.09426 6.38465 8.91925 -1.925247 1.806103 1.641299
8.99489 7.03273 14.35329 1.935877 -0.037507 0.714896
6.78081 9.00876 11.19440 2.276804 0.027219 0.540825
9.73758 10.00493 12.46091 0.208267 -0.330504 -0.575250
8.04810 13.04981 15.66209 2.314508 0.828243 -0.716933
10.01659 12.21352 6.75358 0.547145 -0.216516 3.118099
6.38058 16.55817 2.34501 -1.686928 0.328837 -1.274477
7.27866 1.58342 4.11591 -2.049569 0.257217 0.100847
7.09796 13.62136 7.76432 0.353464 -1.862681 1.894083
10.46106 13.16665 13.94575 0.171016 -0.194352 0.132122
6.57445 15.68963 10.39016 0.686155 -0.860688 -0.603372
9.59684 15.92426 12.30403 0.358671 -0.365613 -0.010389
12.48554 1.94905 16.78536 0.779624 1.034832 -1.348814
16.02096 1.44049 6.61981 0.315980 -0.054971 0.273786
12.97603 4.37211 2.17455 -0.648608 -0.497568 -1.650516
15.86444 3.84030 4.27094 1.247365 -0.250203 0.271187
13.43626 1.47397 8.95485 1.443194 0.192742 2.365711
15.24574 1.38234 14.76541 -0.659210 -0.621849 0.048904
12.79737 4.41821 10.67476 -0.589952 0.494049 -0.180154
14.98767 4.45998 13.25708 -2.483646 0.693002 0.146782
13.58293 7.25888 1.11303 0.741933 -0.908959 1.187847
15.95312 6.64335 5.90419 4.267794 0.620452 0.222188
12.95472 8.57509 4.05030 0.197943 4.447924 -2.247021
15.86910 9.80811 4.92619 0.732292 -0.376490 -0.890095
12.47704 7.05014 8.59996 -4.195771 2.318466 2.318055
15.50903 6.68201 15.65648 -0.370361 -0.360584 0.128642
12.18861 9.87373 10.27141 -2.364679 0.426001 -2.902808
16.30861 9.71015 14.27374 2.253138 -1.356624 2.334370
13.00859 13.74377 15.99356 1.363383 0.142984 -1.336338
15.55856 12.87398 6.47768 0.174596 0.566274 -0.094409
14.09699 14.92663 1.84491 0.454066 0.824438 -0.654982
16.04974 15.64198 4.31085 0.076604 -0.238060 -1.026550
12.71786 12.95702 8.66890 -0.829808 0.003939 0.427508
15.96479 12.86039 15.13397 0.152699 -0.337511 0.197960
12.74046 15.72564 10.85525 0.403437 0.513820 0.199108
15.55603 15.38822 12.82000 0.341122 -0.130733 -0.924433
0.33853 16.97255 1.02050 3.850852 0.464101 -0.112995
3.19061 2.99405 5.50719 3.829960 -1.063091 -0.586129
2.26884 2.51003 0.80380 -4.075561 -0.328777 0.854662
4.97426 5.58750 4.98451 -1.443360 -2.749917 2.081870
5.57074 2.97899 3.19023 -1.216357 7.317632 -0.527851
2.81608 0.57622 7.54542 0.174233 4.107226 0.357029
0.40271 2.60475 7.46804 0.033353 -3.924820 0.589549
0.92357 1.10468 10.22113 2.019052 -2.558845 -2.787067
3.98514 2.09400 12.97695 1.372091 1.933176 3.182601
3.04285 3.05668 9.23355 -3.846255 -0.943465 1.422670
4.06674 4.67611 14.77868 3.112398 3.348398 -3.387625
6.50002 4.10839 12.84623 -2.882001 -0.754195 -3.218207
3.81163 4.97962 11.62256 -0.775845 -3.892620 1.423771
2.18654 0.50057 15.29071 1.335131 2.528551 1.925026
16.53027 2.37353 15.99520 0.209818 -3.942133 -0.871634
0.41842 4.96695 0.90755 3.921103 -1.184607 -0.735313
4.82067 12.46537 4.29853 -3.025983 -1.157901 2.239598
4.25411 10.16668 1.98426 3.606960 0.769835 2.678379
2.09034 10.81308 4.21072 1.876529 -0.924247 -3.892657
3.25355 5.10578 7.45412 2.490519 3.301662 0.849250
1.46278 5.48456 9.85353 3.732089 -1.002069 -0.730792
3.09669 7.77699 14.06882 4.648828 -0.004404 1.126924
4.71933 10.70543 14.64970 -3.460045 -0.106799 -2.364695
5.84329 8.25647 12.70512 -3.543783 4.928709 -2.053926
3.28387 9.88697 11.90832 -1.463755 -2.079487 3.557649
2.91144 6.55767 16.80716 -0.226677 -1.746565 -3.896736
0.31082 6.41718 15.15363 -1.761459 -0.564105 4.563069
3.33399 15.05086 5.61042 3.154046 -1.128341 -2.282468
2.44545 14.65877 0.89746 -3.869599 -0.275181 1.304079
5.14406 0.52875 5.29209 -4.352572 -0.996020 1.246765
5.27723 15.27738 3.15639 -0.450986 3.866796 1.068450
2.75088 0.02151 3.16563 0.415969 -3.882516 0.248086
2.36540 12.28138 6.13065 1.946247 2.995952 2.836284
16.84336 13.65225 7.62839 1.083407 -3.336145 -1.788610
3.09749 13.44608 13.37588 2.171845 1.372583 1.677862
4.92000 16.27264 14.18147 -3.659790 1.341608 -1.798696
4.85807 14.87238 11.13475 1.007133 2.146112 1.796015
2.21586 16.42579 12.54509 1.312495 -2.330528 -2.614485
2.05420 11.95583 16.03891 2.235890 3.618289 0.377910
16.69957 14.04222 16.42594 1.647591 -3.961683 -1.202984
6.17051 16.62614 0.52700 1.201116 3.177172 1.942099
9.56989 2.59827 5.25311 -0.757401 2.946196 4.482637
7.90432 2.31042 1.10220 -5.090117 0.358712 -4.346436
10.91138 5.49905 5.58518 -3.816136 -0.941111 0.442558
11.54536 3.33359 3.09802 0.827985 3.612608 0.259884
8.43202 4.95527 3.11899 0.209215 0.201944 0.241480
8.18165 1.42962 7.68441 -3.125246 2.430509 0.139143
5.29346 2.55205 7.90665 -2.243273 -10.083885 3.173347
5.97997 16.75073 8.91394 2.413581 1.446332 2.431908
8.83396 2.86657 13.42295 4.012994 -0.014158 0.476053
7.18219 2.09252 10.55837 -1.122014 2.867110 -2.577312
10.41195 5.74787 13.71937 -2.992084 -0.712730 -1.060210
11.66810 3.31688 11.87492 -1.199977 3.750127 -0.904583
8.97432 4.71107 11.02171 -2.114925 -2.624742 2.852584
8.15170 0.51752 15.38324 0.553621 3.938516 0.909419
6.13552 4.84332 0.50375 2.490097 2.199698 1.334688
8.96408 7.96960 5.66764 3.723185 0.325994 1.327082
6.46054 7.75437 1.65078 -0.194342 1.250239 -3.401340
10.80297 10.47068 6.67838 -2.700429 1.712868 -2.274594
11.26808 9.37693 3.69725 1.117473 -1.146075 3.738772
8.48952 5.58435 7.81364 2.029204 15.944053 7.852583
5.79405 7.01243 7.71861 1.570050 -3.671353 0.017188
6.14966 4.99698 9.86582 4.152010 -0.082967 1.221829
9.69512 8.95379 14.20448 -0.910648 -1.361796 -2.544714
7.89360 7.69712 10.21139 -3.553547 -0.134273 -0.644869
10.88505 11.70033 12.64602 -2.839263 -0.339457 2.378088
10.60128 9.00661 11.05630 0.990977 3.914388 1.703756
7.92051 10.46656 11.86833 1.460407 -3.937503 -0.082895
8.62385 6.65916 16.34362 -2.923373 0.806600 -1.823846
5.69559 7.36215 15.61185 -2.091048 -3.107284 2.203722
6.70657 2.66554 5.42556 4.317849 -2.567119 -1.644292
5.95054 1.16248 3.01598 3.088076 -6.579846 -0.809392
8.21229 12.03190 7.52512 1.076268 3.258480 -0.858483
5.12733 13.11476 7.61415 1.510602 0.623979 -2.594633
9.08526 14.32078 13.26490 4.356749 1.403678 -1.115930
7.57100 14.23754 9.60125 -3.130626 1.625625 -1.690510
10.64566 0.23727 13.46474 -4.013459 0.193633 0.018900
10.75476 15.37969 10.78602 1.602642 1.720442 3.136728
7.80271 16.73575 11.66730 0.817303 -3.551987 -1.214202
9.77671 12.42741 15.47430 -2.110805 2.141678 -3.043158
14.90829 2.59697 5.49005 3.812262 0.307332 -0.275277
13.57849 3.44433 0.50055 -3.144350 -0.848724 1.849659
16.95303 5.11314 5.28235 -3.613833 -0.034775 -0.945344
0.09844 2.80066 3.13262 -0.181591 3.887169 0.047010
14.55326 4.96873 3.28083 -0.707729 -4.042752 -1.097622
14.97034 0.54774 8.07268 -0.825090 3.707212 -1.429317
13.04415 0.66493 10.66655 0.493442 -2.348430 -2.962309
14.61971 2.52116 13.25714 2.076537 1.747279 2.996545
13.78304 3.38499 9.24308 -2.235107 -1.814656 2.364322
14.32250 5.37214 14.80268 3.309747 0.839356 -1.127330
14.16879 5.34904 11.70778 -1.124591 -4.193057 1.316264
13.60584 0.73191 15.68671 1.394242 3.973486 0.064492
10.82406 2.62814 15.85592 0.694466 -3.254709 -1.169667
12.24484 6.00100 1.65978 4.124579 -0.822479 0.534451
16.88697 8.34801 5.73947 -4.067459 0.312557 -1.717667
14.02839 8.51165 2.47884 -3.323044 -2.499245 0.633276
16.59035 11.56598 5.45273 -3.738823 -0.943566 1.427120
16.26095 9.74041 3.08696 2.524238 1.908306 3.226114
13.95568 9.61258 5.33177 1.530176 -1.452484 -3.268851
10.73692 7.61814 8.16251 -0.460963 -3.570007 -3.675375
11.62367 5.78006 9.82068 3.127716 -2.706103 -0.035733
15.01859 8.53893 15.24278 4.066279 -1.104843 -1.486063
12.60487 9.01779 8.59182 -0.841737 0.933106 3.121603
16.92883 11.19734 15.33834 -3.846561 0.299187 -2.394254
0.84239 8.80362 13.65720 -2.174673 3.267490 -1.356686
15.21524 6.41557 0.52386 -2.780106 2.507628 -2.329787
14.83884 14.34410 5.32065 3.512536 -0.613994 0.622529
13.96765 15.20463 16.91008 -1.578725 -2.800635 1.341450
16.95647 0.05428 5.49102 -3.515849 0.036874 0.073560
0.48687 14.73453 3.40194 -0.428286 4.135201 -0.507960
14.99711 16.36542 2.84284 0.299608 -3.500794 0.998286
14.05124 11.92940 7.52139 0.584504 3.714440 0.081184
11.17341 13.55114 7.62341 0.774443 -3.924830 0.184761
11.94463 11.85213 10.14610 2.185030 -1.206474 -3.071050
16.20169 13.57491 13.32520 -1.753985 2.200763 2.860198
13.63952 14.61807 9.42575 -3.523642 -1.045707 1.166342
16.27656 16.78343 14.09258 -3.399722 0.463236 -1.032428
16.35165 15.64079 11.05829 1.872177 0.731281 3.526428
13.54080 15.31501 12.64543 2.487227 0.986201 -3.231883
14.17306 12.38951 15.47962 1.821719 3.634452 0.021394
12.03377 14.28440 14.40055 -1.345002 -3.113565 2.064410
2.77370 4.86980 2.91946 -0.046737 -2.381801 0.405511
0.63788 12.32561 1.86308 0.653097 0.683377 -0.237241
5.25383 2.12176 15.97861 0.642531 -2.287718 -0.595773
6.01762 3.93897 7.17776 -2.613932 5.564811 -0.250400
0.60215 11.30968 11.92915 2.991988 0.365927 -0.163980
4.67788 13.56089 16.07431 -0.510914 -0.482727 -0.139766
2.13780 15.33145 9.62004 -2.110472 5.139110 1.209509
8.74386 10.80609 4.57468 0.474152 -3.474305 1.836946
8.64938 2.42225 3.15451 -0.970110 -2.989520 -0.252684
7.56084 14.93677 6.50189 1.567957 -1.721552 1.475847
11.90744 0.96030 1.27609 0.366834 0.138158 -0.660688
12.57143 6.84109 4.66539 -9.225179 5.532395 -3.065047
13.56157 7.36993 10.08880 1.760556 -0.919054 -0.695477
13.63984 9.58536 11.43380 -2.682253 0.140011 -0.312701
2.01924 3.93748 15.50188 -0.727048 0.552368 0.250540
0.81361 8.56570 10.60477 0.692025 -0.003251 1.585590
8.29619 4.36779 7.21894 2.514381 -3.901256 -1.318281
6.30540 10.14597 16.65804 -2.030218 -4.279245 -1.237236
8.18232 16.17241 2.73182 -0.187012 -1.021529 -2.941675
7.96869 0.01261 4.89869 -0.567276 1.958291 2.204655
4.05518 7.05975 9.69160 -1.374925 -0.435835 -0.132139
1.29449 3.16159 11.80912 1.903492 -0.805188 -1.253403
7.42853 6.81049 13.34611 1.922905 -0.775761 0.967022
4.86047 9.23815 5.08696 -1.096747 -0.215202 0.897686
2.02710 9.37369 1.26442 -1.653267 -1.710648 0.536027
15.51100 6.31655 7.96651 0.475589 -1.305657 0.260992
1.59236 7.89376 7.67086 -0.839788 -1.146093 -0.343686
1.02136 10.77065 8.69878 -1.089798 0.879230 -1.191427
2.83804 13.68922 9.03396 2.742664 -6.927166 -3.345870
7.43242 10.75068 2.64596 -1.521775 -1.874497 -3.066844
7.04450 11.96693 0.19297 2.700664 5.649351 2.541809
9.76666 12.84108 4.73189 4.179516 5.926522 0.594657
8.09680 15.12290 16.16747 1.361893 -0.870216 0.606119
15.14499 13.10819 2.19898 0.245230 0.304119 -0.606267
5.33529 9.81016 9.84907 -0.314299 1.063332 0.790954
7.00540 12.79380 13.81547 -0.830381 -1.771135 -0.340243
12.12162 14.72914 2.61275 -0.708185 2.062850 0.820100
11.72533 1.29884 7.69741 0.668145 0.036351 -1.169408
0.10141 4.73994 13.15513 -3.166058 1.782494 1.776270
14.17274 6.67948 4.84089 14.171068 -0.748063 1.548775
15.29443 10.50397 12.57870 0.114959 0.697997 4.056765
12.78420 8.36106 16.47241 0.306062 0.460798 -0.044353
11.61869 12.89640 0.35671 0.245281 0.239002 0.556489
3.30748 5.41696 2.14864 0.368379 0.110689 -0.486314
1.68616 12.46013 2.12863 1.395300 -0.583976 -0.295536
4.61876 2.42183 16.81393 -0.210370 -0.133159 0.304400
2.22735 5.60275 3.50911 -0.313841 0.127735 0.417872
0.20222 11.68594 1.10427 0.219728 -1.117192 -1.133832
5.58399 3.02239 15.46425 0.130608 0.173204 -0.245233
6.11009 8.98387 4.67512 0.192351 0.357002 -0.532989
2.29816 10.08752 0.16651 -0.278140 0.897281 -0.051107
15.01243 7.44006 8.50589 0.326842 0.642452 -0.671815
2.43908 8.89135 7.40218 0.811148 -0.224759 0.092529
1.98877 10.45716 9.57507 0.703092 0.959317 -0.247013
3.97309 12.99074 9.15409 1.138093 -1.642680 -0.621902
6.92901 11.97169 2.88952 -0.640302 0.082459 0.150315
7.28359 12.53921 1.37229 1.073792 2.449521 0.068637
8.50446 13.24012 4.53990 -0.174670 -0.076664 0.336786
7.00027 15.72497 15.68718 -0.324489 -0.879111 -0.437862
14.41016 12.31353 2.98057 -0.882557 0.278771 0.257546
5.90636 10.03692 8.65900 0.926604 -0.118484 -0.065126
6.92144 13.96420 13.17001 0.291084 0.457771 0.470524
11.94278 13.48215 3.05932 0.670337 -0.312548 -0.091095
10.64053 1.07326 8.44577 0.075134 -0.066564 0.838571
0.37135 5.83632 12.43325 -0.587308 0.367159 -0.206826
13.52222 5.52490 5.09456 3.897118 -2.750257 2.051204
16.00481 10.24968 11.47734 0.367927 -0.488551 0.469852
11.46888 8.13464 16.37908 -0.500369 -0.584250 0.623329
11.70649 11.55957 0.29154 0.419923 -0.328322 -0.764021
6.98412 4.07230 6.75921 -2.288992 0.158436 -0.796814
6.08679 3.76358 8.25123 1.005455 2.393084 0.824112
5.54821 3.08374 6.68552 0.009479 1.858321 -2.942081
16.90750 11.43866 12.74728 0.707430 0.971172 0.090645
1.37377 12.07797 11.98670 0.366586 0.377858 -0.041143
0.07576 11.39804 10.98399 0.009045 0.416879 -0.300184
5.71862 13.50593 15.74888 -0.409595 0.217121 -0.053983
4.32165 14.58828 15.99752 -0.242128 0.197466 -0.090545
4.60834 13.23147 0.11425 -0.079796 0.034574 0.128336
1.47724 14.57678 9.19614 -2.468692 1.430585 0.617111
2.50475 15.98409 8.82808 0.132281 0.467115 -0.150011
2.98113 14.84869 10.11362 0.380052 2.146867 2.459405
7.85683 10.27036 4.24943 -0.084332 -1.014397 1.509152
8.47627 11.49216 5.37200 -1.091608 -1.266784 0.264090
9.15807 11.37509 3.73853 -0.267458 -1.333838 -0.187129
9.56308 2.40891 3.74324 0.109953 -0.670181 -0.899882
8.81274 1.88823 2.22201 0.785142 -0.326625 0.379322
8.37325 3.44742 2.95336 1.139878 0.109516 0.428876
6.92050 15.52386 7.15113 -1.057569 0.279550 0.982635
7.34565 14.10474 5.83233 -0.548207 -0.943590 -0.088952
6.96663 15.45638 5.75461 -0.527410 0.631035 -0.651100
12.58999 1.13350 2.11254 0.114959 0.011941 0.070669
10.90642 1.27950 1.54990 -0.273251 0.153014 0.063172
11.89918 16.89951 1.02865 -0.056029 -0.285436 -0.183114
13.04328 6.10683 3.99986 -3.632042 -0.538123 -2.789238
12.93925 6.72408 5.69110 -3.500107 0.806360 2.189173
11.49210 6.69385 4.65558 -1.108896 -0.623654 0.295331
14.09352 8.30792 9.95355 0.334580 -0.543857 -0.571025
12.93997 7.42785 10.97904 -0.546569 -0.529858 -0.363928
14.27451 6.55740 10.19507 0.222937 -0.263249 0.318539
13.44389 10.08498 12.38929 -1.386438 -0.175975 -0.537984
13.77385 8.52456 11.60414 0.253772 0.600522 0.922201
14.54255 9.99605 10.99161 -1.121636 -0.243218 -1.515328
2.26083 4.19039 14.46591 -0.576575 -0.214121 0.301952
2.91066 3.57021 16.00577 -0.194661 0.062811 0.042838
1.25006 3.17136 15.51842 -0.581821 0.127287 -0.163131
1.35107 7.61677 10.59735 -0.196872 -0.233763 -0.001012
16.74364 8.37706 10.70305 -0.257733 -0.150950 0.018543
1.00609 9.08830 9.66710 -0.283641 -0.883584 0.343294
7.89725 5.14905 6.55344 -0.928643 -1.393952 -4.263042
7.71979 4.34072 8.15092 -0.888230 -3.395727 1.249958
9.35836 4.56490 7.43318 3.226010 -3.510272 -1.442476
5.71126 11.04484 16.44306 -0.924182 -1.652143 -0.844503
7.35860 10.35432 16.47647 0.273736 -1.715243 -0.652057
5.97513 9.33499 16.01429 -0.260546 -0.516364 -0.338718
8.71702 15.96267 1.80479 0.035532 -0.227143 -0.447053
8.64228 0.02477 3.22362 0.249032 -0.462267 -1.285613
8.23521 15.30167 3.38458 0.436107 -0.259865 -0.357911
9.02968 16.92865 4.66903 0.164054 -0.165829 0.887874
7.43740 16.14886 4.50180 -0.040547 0.495179 0.621074
7.83535 0.05941 5.97857 0.174290 0.261226 0.087661
4.83093 6.30794 9.81350 -0.295728 -0.004665 0.355958
4.46391 7.92123 9.16753 -0.340182 -0.232629 -0.025453
3.68658 7.36421 10.67453 -0.038898 0.056858 0.143354
1.43235 2.09437 11.64470 0.394782 -0.005805 0.033070
1.55524 3.39897 12.84423 0.520889 -0.629882 -0.440303
0.25474 3.42802 11.62381 0.342761 -0.621724 -0.678489
6.56183 6.89532 14.00483 0.504903 -0.098332 -0.089298
7.38698 7.57500 12.57027 1.109236 -0.645603 0.322363
7.43678 5.83136 12.87925 0.165609 -0.143553 0.044211
-----------------------------------------------------------------------------------
total drift: 0.034632 0.018247 -0.068770
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.1992600363 eV
energy without entropy= -1798.1296380495 energy(sigma->0) = -1798.17605271
d Force = 0.6779689E-02[ 0.674E-02, 0.682E-02] d Energy = 0.6775208E-02 0.448E-05
d Force =-0.1072069E+00[-0.107E+00,-0.107E+00] d Ewald =-0.1072070E+00 0.114E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 20 -------------------------------------------
--------------------------------------------
Iteration 20( 1) number of electron 1312.0000291 magnetization
--------------------------------------------
Iteration 20( 2) number of electron 1312.0000291 magnetization
--------------------------------------------
Iteration 20( 3) number of electron 1312.0000291 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.3091570 -503.9082999 -538.3842020 -6.4581216 -3.6193551 41.7181689
in kB -172.6128907 -164.3294228 -175.5723516 -2.1060566 -1.1803071 13.6047027
external PRESSURE = -170.8382217 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.70 kB
total pressure = -168.13 kB
Total+kin. -169.752 -161.817 -172.835 -2.224 -1.032 13.525
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12293 1.34714 16.78344 0.223015 -0.768939 0.052268
4.14065 1.63383 6.54743 -2.387534 -0.997952 -1.518604
1.38284 3.75045 1.97384 -1.264890 -0.296156 -0.779117
4.16039 4.05705 4.13998 0.742820 0.491289 1.226466
1.77564 1.76742 8.61187 0.031452 0.978958 0.086267
4.09458 1.03247 14.66254 -1.004509 -0.752843 -1.368856
2.40339 4.13469 10.64729 0.637565 0.736551 -1.468699
4.58501 3.98275 13.03841 0.205666 -0.105045 -0.474633
1.39475 5.48115 16.38235 -1.151733 1.160085 0.850307
4.99349 5.44819 6.84768 -2.352140 1.199612 -1.034519
0.98026 10.59595 2.66137 -0.677801 -0.164581 2.102949
3.99233 10.73209 3.83734 -1.070181 1.033653 -1.741252
2.62883 6.34219 8.69256 0.744285 -2.184982 -0.146886
3.99697 6.59365 15.27572 -0.714396 0.481245 0.582438
1.40437 9.62194 12.04906 1.006640 -0.707232 1.665404
4.21191 9.19700 13.33676 -0.206757 0.301464 -0.417381
1.24556 13.26465 0.27536 -0.169272 1.143040 -0.979051
4.00572 13.26000 5.88576 -1.330797 -0.472672 -0.265055
1.52972 15.85493 2.12875 -0.365078 0.256265 -0.160679
4.11141 16.17644 4.30156 -0.398508 0.026210 -0.349367
1.48556 12.63318 7.77967 -0.665725 -0.342343 -3.411481
3.62645 12.44380 15.00094 -1.426717 -0.674237 -1.239003
1.20245 16.34157 10.87301 -2.612689 2.396692 2.593989
3.84123 15.28966 12.83105 -0.723307 -0.070502 0.286359
6.88392 1.21095 16.74561 0.752748 -0.802767 0.238686
8.16583 2.78805 6.41078 1.595597 -5.006047 -1.790940
7.01158 3.81499 2.00656 -0.887581 0.448486 -1.174627
10.06246 4.15632 4.24960 0.512338 -0.152496 -0.446848
6.65509 1.48833 8.76950 0.994631 -1.340647 1.521107
9.64649 1.55600 14.56510 0.108385 0.182688 -0.437978
7.19067 3.98394 11.03304 0.153031 -0.597455 0.453510
9.97387 4.17308 12.52997 0.337665 0.311884 0.165531
6.73047 6.66209 0.02229 0.714992 -0.221935 0.569225
9.77774 6.67024 6.79613 2.128438 3.138947 -0.342305
6.06005 9.65096 1.45289 -2.333266 -1.709790 0.451479
10.02417 9.58453 5.20220 0.891841 -0.441479 0.595858
7.09427 6.38465 8.91932 -1.925633 1.804325 1.639894
8.99483 7.03272 14.35332 1.936599 -0.037390 0.715319
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7.83521 0.05937 5.97852 0.173958 0.261061 0.090948
4.83092 6.30804 9.81351 -0.292717 -0.008188 0.356588
4.46390 7.92104 9.16729 -0.340427 -0.231945 -0.023900
3.68649 7.36408 10.67458 -0.037965 0.057708 0.142500
1.43228 2.09434 11.64487 0.394495 -0.004840 0.031879
1.55561 3.39876 12.84428 0.518568 -0.628711 -0.443359
0.25489 3.42820 11.62383 0.341588 -0.621675 -0.678240
6.56180 6.89536 14.00510 0.507305 -0.097706 -0.093201
7.38729 7.57475 12.56992 1.107489 -0.646942 0.325663
7.43668 5.83156 12.87937 0.165462 -0.153046 0.040887
-----------------------------------------------------------------------------------
total drift: 0.034401 0.019872 -0.067357
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.2064105244 eV
energy without entropy= -1798.1368080997 energy(sigma->0) = -1798.18320972
d Force = 0.7146505E-02[ 0.711E-02, 0.719E-02] d Energy = 0.7150488E-02-0.398E-05
d Force =-0.1064246E+00[-0.106E+00,-0.106E+00] d Ewald =-0.1064246E+00 0.974E-08
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 21 -------------------------------------------
--------------------------------------------
Iteration 21( 1) number of electron 1312.0000290 magnetization
--------------------------------------------
Iteration 21( 2) number of electron 1312.0000290 magnetization
--------------------------------------------
Iteration 21( 3) number of electron 1312.0000290 magnetization
--------------------------------------------
Iteration 21( 4) number of electron 1312.0000290 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.2484787 -503.8340335 -538.3558175 -6.4541187 -3.6073970 41.7058054
in kB -172.5931029 -164.3052039 -175.5630951 -2.1047512 -1.1764074 13.6006709
external PRESSURE = -170.8204673 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.70 kB
total pressure = -168.12 kB
Total+kin. -169.732 -161.790 -172.825 -2.224 -1.027 13.521
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12294 1.34708 16.78346 0.222554 -0.768084 0.052246
4.14062 1.63383 6.54745 -2.386704 -0.997548 -1.518294
1.38280 3.75043 1.97384 -1.264438 -0.296120 -0.778415
4.16037 4.05706 4.13994 0.744019 0.491265 1.227216
1.77564 1.76742 8.61192 0.030528 0.978890 0.086476
4.09453 1.03246 14.66255 -1.004118 -0.752924 -1.368761
2.40339 4.13464 10.64728 0.638348 0.737990 -1.469867
4.58495 3.98277 13.03837 0.206365 -0.104622 -0.474345
1.39477 5.48113 16.38239 -1.152254 1.159841 0.849255
4.99353 5.44816 6.84765 -2.353293 1.200888 -1.035035
0.98025 10.59597 2.66136 -0.677618 -0.164341 2.104111
3.99236 10.73211 3.83735 -1.070857 1.033495 -1.741945
2.62885 6.34224 8.69257 0.744428 -2.186928 -0.146813
3.99699 6.59367 15.27571 -0.714671 0.480157 0.582065
1.40431 9.62191 12.04902 1.007806 -0.707046 1.666045
4.21192 9.19696 13.33680 -0.206952 0.301716 -0.418852
1.24554 13.26463 0.27534 -0.169637 1.143616 -0.979569
4.00576 13.25999 5.88573 -1.331420 -0.472952 -0.264509
1.52969 15.85492 2.12872 -0.364952 0.256009 -0.160108
4.11133 16.17642 4.30155 -0.398105 0.026774 -0.349541
1.48558 12.63319 7.77963 -0.663339 -0.342319 -3.409879
3.62650 12.44383 15.00095 -1.427734 -0.675465 -1.240228
1.20248 16.34156 10.87300 -2.613627 2.397542 2.591851
3.84117 15.28972 12.83108 -0.722886 -0.070977 0.286055
6.88386 1.21096 16.74562 0.753445 -0.803325 0.238210
8.16583 2.78804 6.41074 1.597365 -5.005452 -1.788681
7.01158 3.81496 2.00654 -0.885873 0.448018 -1.173321
10.06242 4.15632 4.24958 0.512611 -0.152191 -0.446913
6.65504 1.48832 8.76954 0.995182 -1.340086 1.520082
9.64646 1.55604 14.56510 0.108208 0.181876 -0.438102
7.19066 3.98395 11.03305 0.152708 -0.597593 0.453513
9.97391 4.17308 12.52996 0.337671 0.312188 0.165430
6.73047 6.66210 0.02229 0.715224 -0.222114 0.569540
9.77772 6.67027 6.79613 2.126903 3.138000 -0.341999
6.06004 9.65095 1.45292 -2.331781 -1.708791 0.450867
10.02414 9.58452 5.20226 0.892652 -0.441569 0.594564
7.09428 6.38465 8.91938 -1.926112 1.802861 1.638604
8.99477 7.03270 14.35335 1.937301 -0.037109 0.715656
6.78080 9.00873 11.19437 2.275759 0.028245 0.541785
9.73763 10.00485 12.46082 0.208227 -0.329362 -0.574064
8.04810 13.04979 15.66219 2.317586 0.830488 -0.717911
10.01658 12.21356 6.75375 0.546209 -0.216544 3.113783
6.38055 16.55816 2.34502 -1.685736 0.330113 -1.275037
7.27871 1.58346 4.11593 -2.048789 0.253619 0.100568
7.09791 13.62124 7.76433 0.352797 -1.861973 1.893777
10.46113 13.16674 13.94564 0.171556 -0.194255 0.135958
6.57451 15.68972 10.39014 0.686538 -0.860554 -0.601255
9.59679 15.92420 12.30407 0.359675 -0.366246 -0.010321
12.48553 1.94904 16.78531 0.781201 1.034205 -1.348803
16.02103 1.44045 6.61976 0.314883 -0.055893 0.274454
12.97597 4.37207 2.17452 -0.649729 -0.496675 -1.649738
15.86442 3.84029 4.27098 1.246661 -0.252000 0.271700
13.43630 1.47392 8.95477 1.441036 0.192408 2.365242
15.24575 1.38233 14.76533 -0.659263 -0.621037 0.048642
12.79736 4.41830 10.67475 -0.590197 0.492385 -0.182264
14.98766 4.45993 13.25709 -2.481473 0.693878 0.147612
13.58304 7.25893 1.11307 0.740168 -0.908187 1.186745
15.95315 6.64345 5.90424 4.270875 0.622549 0.228130
12.95475 8.57513 4.05045 0.192963 4.449970 -2.253125
15.86919 9.80802 4.92623 0.730826 -0.375404 -0.891458
12.47694 7.05020 8.59991 -4.193706 2.318955 2.321017
15.50907 6.68203 15.65642 -0.371091 -0.359996 0.129969
12.18862 9.87376 10.27140 -2.363472 0.424505 -2.902598
16.30869 9.71014 14.27367 2.252267 -1.355329 2.334070
13.00859 13.74375 15.99353 1.360544 0.141372 -1.332634
15.55857 12.87392 6.47765 0.174935 0.567962 -0.094354
14.09706 14.92660 1.84486 0.449331 0.824251 -0.654511
16.04978 15.64195 4.31095 0.075158 -0.237821 -1.028624
12.71778 12.95704 8.66898 -0.827338 0.004908 0.427283
15.96472 12.86036 15.13394 0.151999 -0.338177 0.199119
12.74050 15.72561 10.85523 0.403050 0.515471 0.199991
15.55604 15.38824 12.82003 0.340702 -0.130578 -0.925587
0.33849 16.97255 1.02057 3.851496 0.463732 -0.113595
3.19065 2.99417 5.50726 3.829350 -1.063805 -0.586341
2.26875 2.51001 0.80368 -4.075112 -0.329582 0.854615
4.97426 5.58737 4.98451 -1.443749 -2.748944 2.080456
5.57062 2.97902 3.19032 -1.218096 7.315972 -0.526240
2.81610 0.57620 7.54540 0.174498 4.107371 0.357170
0.40273 2.60466 7.46817 0.034082 -3.924440 0.589285
0.92347 1.10465 10.22115 2.020322 -2.559311 -2.787111
3.98513 2.09397 12.97696 1.371439 1.933464 3.182454
3.04287 3.05666 9.23359 -3.846365 -0.943744 1.422435
4.06671 4.67628 14.77871 3.112245 3.348559 -3.387182
6.49996 4.10840 12.84622 -2.881820 -0.753928 -3.218309
3.81154 4.97969 11.62262 -0.775498 -3.893339 1.423615
2.18658 0.50050 15.29063 1.335655 2.528474 1.925082
16.53043 2.37356 15.99513 0.209361 -3.942856 -0.871174
0.41846 4.96697 0.90758 3.920993 -1.184978 -0.734671
4.82067 12.46548 4.29860 -3.026028 -1.157477 2.240209
4.25397 10.16678 1.98432 3.607527 0.769950 2.678655
2.09035 10.81311 4.21070 1.876697 -0.924232 -3.892098
3.25348 5.10581 7.45409 2.491300 3.301592 0.849249
1.46277 5.48460 9.85359 3.732182 -1.002753 -0.730858
3.09672 7.77704 14.06877 4.649372 -0.004176 1.127369
4.71941 10.70555 14.64981 -3.460627 -0.106009 -2.364613
5.84323 8.25659 12.70499 -3.540504 4.925965 -2.052157
3.28389 9.88703 11.90828 -1.464136 -2.080212 3.558037
2.91142 6.55758 16.80708 -0.226267 -1.745567 -3.895759
0.31087 6.41717 15.15375 -1.761594 -0.563613 4.563003
3.33404 15.05098 5.61042 3.153655 -1.128304 -2.283078
2.44555 14.65862 0.89746 -3.870577 -0.274299 1.304022
5.14402 0.52893 5.29207 -4.352797 -0.996271 1.247251
5.27728 15.27740 3.15629 -0.451071 3.866113 1.068661
2.75093 0.02142 3.16546 0.415508 -3.882248 0.248952
2.36531 12.28138 6.13066 1.947098 2.996198 2.836087
16.84331 13.65220 7.62841 1.083137 -3.336075 -1.789275
3.09746 13.44614 13.37587 2.171974 1.372958 1.677808
4.92007 16.27276 14.18139 -3.661236 1.341203 -1.798404
4.85812 14.87236 11.13486 1.006267 2.146484 1.795118
2.21582 16.42576 12.54502 1.313009 -2.330548 -2.614413
2.05422 11.95577 16.03896 2.236086 3.618598 0.378323
16.69965 14.04219 16.42596 1.648001 -3.961435 -1.202899
6.17053 16.62621 0.52688 1.200688 3.177046 1.943114
9.56979 2.59823 5.25323 -0.758052 2.945419 4.480683
7.90435 2.31046 1.10211 -5.089768 0.358499 -4.345946
10.91138 5.49905 5.58506 -3.814961 -0.939155 0.442355
11.54533 3.33356 3.09799 0.829278 3.612410 0.258360
8.43205 4.95526 3.11905 0.209577 0.199239 0.241705
8.18172 1.42969 7.68456 -3.126831 2.430735 0.137673
5.29352 2.55200 7.90667 -2.243658 -10.088104 3.173110
5.98002 16.75096 8.91385 2.413028 1.444747 2.432988
8.83388 2.86662 13.42304 4.013558 -0.014344 0.476239
7.18217 2.09251 10.55842 -1.122830 2.867215 -2.577991
10.41199 5.74792 13.71938 -2.992048 -0.713530 -1.060425
11.66817 3.31688 11.87493 -1.200429 3.750623 -0.903834
8.97433 4.71102 11.02163 -2.115085 -2.624071 2.853310
8.15177 0.51756 15.38322 0.554047 3.938611 0.908933
6.13552 4.84326 0.50377 2.489986 2.200497 1.333519
8.96393 7.96951 5.66764 3.723696 0.326162 1.328548
6.46057 7.75441 1.65081 -0.195338 1.249676 -3.401328
10.80298 10.47070 6.67830 -2.700193 1.712611 -2.272750
11.26804 9.37694 3.69709 1.117896 -1.145946 3.742028
8.48933 5.58425 7.81366 2.026363 15.937324 7.853971
5.79400 7.01237 7.71865 1.570614 -3.670208 0.017412
6.14951 4.99701 9.86590 4.153476 -0.083010 1.221446
9.69512 8.95373 14.20460 -0.911268 -1.362443 -2.546019
7.89363 7.69716 10.21143 -3.553547 -0.134406 -0.645243
10.88517 11.70034 12.64602 -2.839555 -0.339756 2.376490
10.60123 9.00661 11.05622 0.990794 3.914461 1.704101
7.92046 10.46653 11.86820 1.460441 -3.937452 -0.083439
8.62396 6.65909 16.34355 -2.923971 0.806252 -1.824921
5.69562 7.36212 15.61175 -2.091596 -3.106464 2.204245
6.70664 2.66560 5.42563 4.316487 -2.568443 -1.646653
5.95064 1.16234 3.01586 3.087735 -6.576717 -0.808497
8.21238 12.03171 7.52503 1.076610 3.259157 -0.856686
5.12727 13.11476 7.61414 1.510895 0.623519 -2.594065
9.08524 14.32095 13.26492 4.355568 1.403717 -1.117078
7.57104 14.23746 9.60145 -3.130729 1.625903 -1.691672
10.64569 0.23731 13.46467 -4.013773 0.194033 0.019522
10.75477 15.37957 10.78617 1.602199 1.720262 3.135927
7.80266 16.73572 11.66731 0.816795 -3.551945 -1.214870
9.77662 12.42748 15.47422 -2.111252 2.141652 -3.043152
14.90839 2.59690 5.49002 3.812666 0.307839 -0.275358
13.57847 3.44422 0.50045 -3.144500 -0.848302 1.849320
16.95305 5.11306 5.28241 -3.615675 -0.031222 -0.945457
0.09862 2.80052 3.13277 -0.181934 3.887758 0.045464
14.55326 4.96860 3.28079 -0.707569 -4.041679 -1.096543
14.97034 0.54762 8.07259 -0.823873 3.707691 -1.429314
13.04412 0.66490 10.66652 0.493941 -2.349119 -2.961722
14.61974 2.52118 13.25732 2.076321 1.746651 2.995856
13.78292 3.38507 9.24291 -2.233710 -1.814099 2.365355
14.32259 5.37211 14.80277 3.309205 0.839082 -1.128216
14.16886 5.34914 11.70774 -1.124821 -4.193700 1.317089
13.60567 0.73206 15.68670 1.394691 3.973001 0.064321
10.82410 2.62813 15.85604 0.694651 -3.254000 -1.169538
12.24478 6.00106 1.65985 4.125415 -0.824411 0.534350
16.88696 8.34790 5.73950 -4.066896 0.312177 -1.717742
14.02833 8.51186 2.47890 -3.321326 -2.500530 0.633885
16.59027 11.56613 5.45270 -3.738571 -0.944574 1.427840
16.26086 9.74042 3.08703 2.524889 1.907915 3.226756
13.95572 9.61247 5.33183 1.530471 -1.453667 -3.267979
10.73685 7.61813 8.16256 -0.461064 -3.569469 -3.675556
11.62366 5.77998 9.82068 3.128022 -2.705009 -0.035445
15.01866 8.53898 15.24281 4.066704 -1.105314 -1.486764
12.60488 9.01779 8.59176 -0.841145 0.932419 3.121780
16.92878 11.19737 15.33839 -3.846071 0.298986 -2.394860
0.84245 8.80358 13.65716 -2.174834 3.267822 -1.357072
15.21515 6.41557 0.52377 -2.778750 2.507430 -2.328454
14.83882 14.34404 5.32065 3.513143 -0.614126 0.623019
13.96763 15.20460 16.91030 -1.576540 -2.798681 1.340156
16.95648 0.05431 5.49101 -3.515423 0.036521 0.073821
0.48686 14.73462 3.40202 -0.427537 4.134538 -0.508055
14.99717 16.36530 2.84276 0.300646 -3.499800 0.999089
14.05113 11.92947 7.52143 0.584135 3.713784 0.081478
11.17340 13.55112 7.62336 0.773589 -3.925706 0.185584
11.94478 11.85221 10.14623 2.184106 -1.206666 -3.071961
16.20172 13.57498 13.32526 -1.754088 2.201055 2.859341
13.63943 14.61806 9.42567 -3.523725 -1.046681 1.166482
16.27648 16.78348 14.09245 -3.399663 0.463497 -1.031733
16.35158 15.64093 11.05824 1.873109 0.730575 3.526849
13.54078 15.31512 12.64534 2.487375 0.985420 -3.231541
14.17302 12.38951 15.47965 1.823893 3.634269 0.019861
12.03371 14.28442 14.40053 -1.345205 -3.112446 2.061585
2.77382 4.86978 2.91950 -0.050542 -2.389127 0.405664
0.63810 12.32565 1.86308 0.650095 0.685576 -0.233606
5.25385 2.12171 15.97863 0.636303 -2.289531 -0.588932
6.01770 3.93921 7.17765 -2.614109 5.561498 -0.257721
0.60225 11.30971 11.92916 3.010632 0.363378 -0.171265
4.67779 13.56087 16.07414 -0.499691 -0.476000 -0.136332
2.13778 15.33152 9.62007 -2.100983 5.140807 1.206499
8.74394 10.80597 4.57475 0.480503 -3.478235 1.820379
8.64946 2.42216 3.15438 -0.963716 -2.993223 -0.252404
7.56085 14.93670 6.50183 1.576139 -1.733248 1.462744
11.90750 0.96032 1.27607 0.386443 0.135614 -0.659481
12.57128 6.84090 4.66533 -9.202670 5.532456 -3.067992
13.56158 7.36991 10.08892 1.742121 -0.921711 -0.694995
13.63986 9.58530 11.43374 -2.697839 0.158351 -0.295040
2.01924 3.93742 15.50173 -0.725578 0.563262 0.248940
0.81350 8.56571 10.60482 0.697564 -0.003755 1.575810
8.29627 4.36780 7.21897 2.524676 -3.893875 -1.321175
6.30548 10.14587 16.65803 -2.044910 -4.259717 -1.238123
8.18232 16.17256 2.73185 -0.186734 -1.022035 -2.946375
7.96870 0.01236 4.89882 -0.580053 1.960195 2.197075
4.05528 7.05967 9.69171 -1.382899 -0.429550 -0.134889
1.29465 3.16170 11.80901 1.906824 -0.810431 -1.243232
7.42838 6.81037 13.34614 1.919144 -0.753319 0.972890
4.86061 9.23816 5.08684 -1.105132 -0.213666 0.901591
2.02719 9.37364 1.26458 -1.654609 -1.710315 0.536946
15.51095 6.31649 7.96653 0.470446 -1.294334 0.265476
1.59237 7.89377 7.67085 -0.841767 -1.148495 -0.342788
1.02131 10.77062 8.69874 -1.080234 0.878472 -1.183346
2.83815 13.68922 9.03393 2.742205 -6.920026 -3.341865
7.43244 10.75074 2.64598 -1.526834 -1.865134 -3.064096
7.04450 11.96695 0.19292 2.695735 5.642675 2.529735
9.76667 12.84105 4.73194 4.183871 5.928821 0.597481
8.09676 15.12298 16.16747 1.362569 -0.871563 0.605893
15.14494 13.10819 2.19882 0.255036 0.311229 -0.614705
5.33518 9.81012 9.84911 -0.313801 1.063431 0.789980
7.00549 12.79376 13.81554 -0.830260 -1.778731 -0.338298
12.12157 14.72917 2.61267 -0.705595 2.067290 0.819897
11.72533 1.29895 7.69740 0.671767 0.037782 -1.172520
0.10140 4.74003 13.15517 -3.166708 1.779720 1.776012
14.17278 6.67945 4.84092 14.156193 -0.748908 1.542229
15.29454 10.50398 12.57872 0.110932 0.700496 4.068604
12.78423 8.36098 16.47243 0.317662 0.462693 -0.043833
11.61878 12.89644 0.35668 0.246075 0.240354 0.555469
3.30685 5.41727 2.14875 0.374382 0.113546 -0.492371
1.68624 12.46013 2.12841 1.402136 -0.583897 -0.293342
4.61878 2.42162 16.81427 -0.206803 -0.134261 0.298662
2.22730 5.60251 3.50887 -0.317937 0.132106 0.423696
0.20321 11.68563 1.10446 0.216329 -1.121979 -1.140806
5.58378 3.02224 15.46424 0.131867 0.177117 -0.246532
6.10981 8.98382 4.67494 0.200703 0.355432 -0.536037
2.29779 10.08765 0.16676 -0.277473 0.897584 -0.053065
15.01247 7.44050 8.50625 0.331593 0.631557 -0.676890
2.43900 8.89126 7.40225 0.813382 -0.221810 0.091799
1.98934 10.45728 9.57510 0.694230 0.961045 -0.254279
3.97316 12.99057 9.15384 1.137748 -1.641908 -0.621316
6.92902 11.97222 2.88929 -0.636586 0.073888 0.148237
7.28335 12.53898 1.37182 1.076227 2.454988 0.079684
8.50461 13.24004 4.53977 -0.177637 -0.075946 0.336697
7.00007 15.72460 15.68721 -0.325509 -0.877694 -0.438081
14.41076 12.31352 2.98010 -0.890787 0.270886 0.266068
5.90604 10.03701 8.65892 0.926489 -0.118686 -0.064446
6.92067 13.96361 13.16972 0.291172 0.464720 0.467824
11.94276 13.48230 3.05918 0.669897 -0.316085 -0.090228
10.64065 1.07264 8.44542 0.071942 -0.067700 0.841403
0.37083 5.83640 12.43324 -0.586709 0.368450 -0.207651
13.52203 5.52519 5.09472 3.897022 -2.755626 2.052587
16.00477 10.24993 11.47777 0.373318 -0.491119 0.460476
11.46943 8.13421 16.37870 -0.510937 -0.586505 0.622690
11.70690 11.55970 0.29139 0.419796 -0.329712 -0.764394
6.98415 4.07211 6.75880 -2.290375 0.160707 -0.794060
6.08596 3.76373 8.25102 1.007486 2.394107 0.827474
5.54825 3.08387 6.68543 0.009658 1.860973 -2.937801
16.90860 11.43889 12.74706 0.690969 0.972980 0.108649
1.37399 12.07786 11.98648 0.368292 0.377715 -0.041744
0.07574 11.39837 10.98452 0.003911 0.417189 -0.310665
5.71902 13.50604 15.74889 -0.422898 0.218635 -0.051369
4.32136 14.58849 15.99806 -0.239221 0.190393 -0.091339
4.60839 13.23114 0.11410 -0.079826 0.035152 0.125641
1.47762 14.57686 9.19600 -2.474394 1.427308 0.614427
2.50495 15.98448 8.82824 0.130295 0.463126 -0.147168
2.98115 14.84915 10.11395 0.380488 2.142411 2.455909
7.85683 10.27066 4.24968 -0.086271 -1.017290 1.507451
8.47646 11.49192 5.37143 -1.094790 -1.255885 0.278676
9.15824 11.37555 3.73872 -0.270082 -1.340995 -0.183740
9.56314 2.40875 3.74354 0.105829 -0.673031 -0.902704
8.81269 1.88770 2.22180 0.784469 -0.320068 0.386002
8.37388 3.44763 2.95398 1.134092 0.110719 0.422896
6.92083 15.52352 7.15071 -1.067398 0.289966 0.994648
7.34579 14.10437 5.83251 -0.546655 -0.940771 -0.087910
6.96656 15.45629 5.75451 -0.526691 0.628592 -0.650733
12.59043 1.13347 2.11262 0.107848 0.010517 0.063354
10.90694 1.27981 1.54941 -0.286958 0.156373 0.069032
11.89921 16.89952 1.02858 -0.056609 -0.284806 -0.182695
13.04363 6.10645 3.99988 -3.636536 -0.536093 -2.787964
12.93918 6.72446 5.69113 -3.498165 0.803878 2.192117
11.49183 6.69390 4.65585 -1.110028 -0.624693 0.297040
14.09324 8.30755 9.95376 0.341986 -0.531205 -0.573118
12.93976 7.42794 10.97903 -0.546040 -0.529372 -0.364044
14.27402 6.55745 10.19526 0.231343 -0.271618 0.319199
13.44359 10.08519 12.38970 -1.381471 -0.184350 -0.554411
13.77432 8.52505 11.60431 0.253538 0.585029 0.923599
14.54223 9.99605 10.99190 -1.111663 -0.237418 -1.520251
2.26074 4.19076 14.46576 -0.576246 -0.215822 0.304746
2.91042 3.57044 16.00592 -0.189330 0.060614 0.043248
1.25032 3.17146 15.51834 -0.588337 0.121000 -0.163597
1.35131 7.61690 10.59658 -0.198804 -0.232573 0.002584
16.74361 8.37682 10.70284 -0.259194 -0.151239 0.018542
1.00629 9.08822 9.66694 -0.286305 -0.883688 0.348557
7.89689 5.14907 6.55326 -0.924980 -1.398192 -4.256531
7.71962 4.34005 8.15074 -0.884843 -3.391636 1.249370
9.35907 4.56514 7.43289 3.209600 -3.509064 -1.444566
5.71054 11.04506 16.44266 -0.908417 -1.669220 -0.838176
7.35853 10.35442 16.47612 0.273285 -1.715784 -0.652627
5.97491 9.33469 16.01490 -0.260909 -0.518981 -0.341892
8.71715 15.96284 1.80488 0.034900 -0.227769 -0.447402
8.64265 0.02462 3.22354 0.248827 -0.458547 -1.282117
8.23507 15.30186 3.38444 0.436947 -0.263713 -0.355471
9.02946 16.92855 4.66938 0.172319 -0.167887 0.885057
7.43705 16.14875 4.50164 -0.037490 0.498871 0.623478
7.83508 0.05934 5.97846 0.173675 0.260895 0.093756
4.83091 6.30813 9.81351 -0.289676 -0.011726 0.357200
4.46389 7.92085 9.16704 -0.340596 -0.231253 -0.022337
3.68639 7.36396 10.67463 -0.037027 0.058525 0.141634
1.43220 2.09430 11.64503 0.394341 -0.002951 0.030723
1.55597 3.39856 12.84434 0.516022 -0.627497 -0.446916
0.25504 3.42838 11.62384 0.340845 -0.621600 -0.677813
6.56178 6.89540 14.00537 0.509786 -0.097076 -0.097120
7.38760 7.57450 12.56957 1.105742 -0.648346 0.329011
7.43659 5.83177 12.87949 0.165353 -0.162451 0.037572
-----------------------------------------------------------------------------------
total drift: 0.035525 0.018948 -0.069070
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.2139275855 eV
energy without entropy= -1798.1449120400 energy(sigma->0) = -1798.19092240
d Force = 0.7514012E-02[ 0.748E-02, 0.755E-02] d Energy = 0.7517061E-02-0.305E-05
d Force =-0.1056403E+00[-0.106E+00,-0.106E+00] d Ewald =-0.1056397E+00-0.537E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 22 -------------------------------------------
--------------------------------------------
Iteration 22( 1) number of electron 1312.0000289 magnetization
--------------------------------------------
Iteration 22( 2) number of electron 1312.0000289 magnetization
--------------------------------------------
Iteration 22( 3) number of electron 1312.0000289 magnetization
--------------------------------------------
Iteration 22( 4) number of electron 1312.0000289 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.2501421 -503.8222527 -538.3792677 -6.4456240 -3.5942464 41.6693326
in kB -172.5936453 -164.3013620 -175.5707425 -2.1019810 -1.1721189 13.5887767
external PRESSURE = -170.8219166 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.71 kB
total pressure = -168.12 kB
Total+kin. -169.731 -161.783 -172.832 -2.223 -1.022 13.510
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12296 1.34702 16.78348 0.221823 -0.767166 0.052080
4.14059 1.63382 6.54746 -2.386158 -0.997254 -1.518125
1.38277 3.75040 1.97384 -1.263777 -0.295866 -0.777738
4.16035 4.05706 4.13991 0.744929 0.491453 1.228012
1.77563 1.76742 8.61197 0.029723 0.978557 0.086648
4.09449 1.03246 14.66256 -1.003750 -0.753147 -1.368683
2.40339 4.13459 10.64728 0.639136 0.739734 -1.471242
4.58488 3.98278 13.03832 0.207022 -0.103991 -0.474071
1.39479 5.48111 16.38243 -1.152193 1.159303 0.848245
4.99356 5.44813 6.84761 -2.354553 1.202442 -1.035438
0.98024 10.59599 2.66135 -0.677456 -0.164112 2.105136
3.99238 10.73212 3.83737 -1.071697 1.033466 -1.742731
2.62887 6.34230 8.69258 0.744860 -2.188853 -0.146616
3.99701 6.59370 15.27570 -0.715220 0.479233 0.581541
1.40425 9.62188 12.04898 1.009498 -0.706872 1.666873
4.21194 9.19693 13.33683 -0.206866 0.301978 -0.420600
1.24551 13.26462 0.27533 -0.169739 1.144041 -0.980119
4.00580 13.25998 5.88570 -1.331802 -0.473045 -0.263747
1.52965 15.85492 2.12870 -0.364792 0.255532 -0.159568
4.11126 16.17639 4.30154 -0.397501 0.027290 -0.349785
1.48561 12.63319 7.77960 -0.661100 -0.342118 -3.408293
3.62656 12.44386 15.00096 -1.428734 -0.676852 -1.241331
1.20252 16.34154 10.87298 -2.614452 2.398339 2.589602
3.84112 15.28977 12.83111 -0.722525 -0.071582 0.285735
6.88381 1.21098 16.74563 0.754375 -0.803898 0.237747
8.16582 2.78803 6.41071 1.598326 -5.004508 -1.786591
7.01159 3.81493 2.00651 -0.883977 0.447019 -1.172178
10.06237 4.15632 4.24956 0.513048 -0.151990 -0.447061
6.65499 1.48831 8.76958 0.995496 -1.339672 1.518960
9.64642 1.55607 14.56510 0.108461 0.181496 -0.437533
7.19065 3.98396 11.03306 0.152455 -0.597370 0.453565
9.97394 4.17308 12.52995 0.337467 0.312840 0.165962
6.73047 6.66210 0.02229 0.715771 -0.222236 0.569573
9.77771 6.67030 6.79613 2.125245 3.136797 -0.341457
6.06002 9.65094 1.45295 -2.331054 -1.707964 0.450252
10.02412 9.58452 5.20231 0.893283 -0.441409 0.594132
7.09429 6.38466 8.91944 -1.926451 1.801852 1.637573
8.99472 7.03269 14.35337 1.938173 -0.036708 0.715552
6.78080 9.00872 11.19436 2.275516 0.029305 0.542417
9.73766 10.00481 12.46077 0.207629 -0.328833 -0.573904
8.04809 13.04978 15.66224 2.319396 0.831708 -0.719335
10.01658 12.21359 6.75384 0.545754 -0.216262 3.112655
6.38053 16.55816 2.34503 -1.685006 0.330727 -1.275312
7.27874 1.58348 4.11593 -2.048402 0.251713 0.100311
7.09788 13.62119 7.76433 0.352726 -1.861873 1.893291
10.46116 13.16678 13.94559 0.171493 -0.194787 0.136945
6.57454 15.68976 10.39014 0.686888 -0.861111 -0.600489
9.59676 15.92417 12.30409 0.360305 -0.366659 -0.009934
12.48552 1.94904 16.78528 0.781544 1.033812 -1.348808
16.02107 1.44043 6.61973 0.315065 -0.056353 0.274679
12.97594 4.37205 2.17450 -0.649718 -0.496219 -1.650157
15.86441 3.84028 4.27100 1.246936 -0.251949 0.272031
13.43632 1.47390 8.95472 1.440860 0.192182 2.365541
15.24575 1.38233 14.76529 -0.659874 -0.620640 0.048698
12.79736 4.41835 10.67474 -0.590603 0.492027 -0.182759
14.98766 4.45991 13.25709 -2.481182 0.693698 0.148238
13.58310 7.25896 1.11308 0.739480 -0.908331 1.186623
15.95316 6.64350 5.90427 4.270571 0.621861 0.227730
12.95476 8.57515 4.05052 0.192666 4.448212 -2.254147
15.86923 9.80797 4.92625 0.730115 -0.374913 -0.892151
12.47689 7.05024 8.59988 -4.192706 2.319435 2.322284
15.50909 6.68204 15.65639 -0.371515 -0.360082 0.130485
12.18863 9.87377 10.27139 -2.363937 0.424440 -2.902102
16.30872 9.71013 14.27364 2.251985 -1.354843 2.334269
13.00860 13.74373 15.99351 1.359702 0.141311 -1.331497
15.55858 12.87389 6.47764 0.174722 0.568723 -0.094433
14.09709 14.92659 1.84484 0.447106 0.824384 -0.654121
16.04980 15.64194 4.31100 0.074414 -0.237968 -1.029525
12.71775 12.95705 8.66901 -0.826881 0.004981 0.427089
15.96468 12.86035 15.13392 0.152109 -0.338377 0.199770
12.74052 15.72559 10.85522 0.402847 0.515425 0.200448
15.55604 15.38825 12.82004 0.340594 -0.130120 -0.926279
0.33847 16.97255 1.02061 3.852157 0.463670 -0.114023
3.19068 2.99423 5.50729 3.829430 -1.064227 -0.586554
2.26871 2.51000 0.80362 -4.075046 -0.330196 0.854448
4.97426 5.58730 4.98451 -1.443834 -2.748916 2.079987
5.57055 2.97903 3.19037 -1.217199 7.314145 -0.526735
2.81612 0.57619 7.54538 0.174874 4.107412 0.357080
0.40274 2.60462 7.46823 0.034128 -3.924223 0.589007
0.92342 1.10463 10.22116 2.020417 -2.557530 -2.787127
3.98513 2.09395 12.97697 1.371313 1.933512 3.182425
3.04288 3.05664 9.23360 -3.846301 -0.943754 1.422585
4.06669 4.67637 14.77873 3.112330 3.348419 -3.386923
6.49992 4.10840 12.84622 -2.881925 -0.754082 -3.218338
3.81150 4.97972 11.62266 -0.775092 -3.893686 1.423741
2.18660 0.50046 15.29059 1.336087 2.528515 1.925239
16.53051 2.37357 15.99510 0.209542 -3.943140 -0.870860
0.41848 4.96699 0.90760 3.920511 -1.185146 -0.734526
4.82066 12.46553 4.29863 -3.025653 -1.157449 2.240231
4.25391 10.16683 1.98436 3.608162 0.770009 2.678759
2.09035 10.81313 4.21069 1.877039 -0.924298 -3.891803
3.25345 5.10583 7.45407 2.491816 3.301301 0.849205
1.46277 5.48462 9.85362 3.732513 -1.003200 -0.730645
3.09673 7.77706 14.06874 4.649865 -0.004261 1.127825
4.71944 10.70561 14.64987 -3.460799 -0.105475 -2.364242
5.84320 8.25665 12.70493 -3.539061 4.924222 -2.050912
3.28390 9.88706 11.90826 -1.464679 -2.080460 3.558168
2.91141 6.55754 16.80703 -0.225879 -1.744878 -3.894889
0.31090 6.41717 15.15381 -1.761868 -0.563669 4.562584
3.33407 15.05104 5.61043 3.153480 -1.128284 -2.283517
2.44560 14.65855 0.89747 -3.870770 -0.273551 1.303912
5.14400 0.52901 5.29206 -4.352673 -0.996302 1.247283
5.27730 15.27741 3.15624 -0.451117 3.866304 1.068695
2.75095 0.02138 3.16537 0.415452 -3.882095 0.249154
2.36527 12.28138 6.13067 1.947554 2.996134 2.834724
16.84328 13.65217 7.62842 1.082916 -3.335809 -1.789324
3.09744 13.44616 13.37586 2.172022 1.373330 1.677767
4.92010 16.27283 14.18136 -3.661610 1.341126 -1.798143
4.85814 14.87235 11.13491 1.006383 2.146875 1.795247
2.21581 16.42575 12.54499 1.313744 -2.330415 -2.613278
2.05423 11.95574 16.03898 2.235891 3.618388 0.378484
16.69968 14.04218 16.42597 1.647821 -3.960888 -1.202884
6.17054 16.62625 0.52683 1.200559 3.177195 1.943695
9.56975 2.59822 5.25329 -0.757709 2.946257 4.479141
7.90437 2.31049 1.10206 -5.089798 0.359229 -4.344777
10.91138 5.49905 5.58500 -3.816239 -0.941160 0.440844
11.54532 3.33355 3.09798 0.827908 3.612288 0.259146
8.43206 4.95526 3.11909 0.210327 0.200131 0.242578
8.18175 1.42973 7.68464 -3.127169 2.430827 0.137018
5.29354 2.55198 7.90668 -2.243253 -10.088840 3.172074
5.98004 16.75108 8.91380 2.412909 1.444181 2.433772
8.83384 2.86665 13.42308 4.014040 -0.014695 0.476118
7.18215 2.09251 10.55844 -1.123127 2.867166 -2.578137
10.41201 5.74794 13.71938 -2.992167 -0.714138 -1.060745
11.66821 3.31688 11.87493 -1.200684 3.750659 -0.903872
8.97433 4.71099 11.02159 -2.115117 -2.624000 2.853284
8.15181 0.51758 15.38322 0.553874 3.938286 0.908742
6.13552 4.84323 0.50378 2.490095 2.199819 1.334090
8.96385 7.96947 5.66764 3.724130 0.326304 1.328871
6.46058 7.75443 1.65083 -0.195496 1.249632 -3.401501
10.80298 10.47071 6.67825 -2.700120 1.711985 -2.272556
11.26802 9.37694 3.69701 1.117620 -1.145532 3.743028
8.48924 5.58421 7.81367 2.024701 15.933625 7.854366
5.79398 7.01234 7.71867 1.571006 -3.669619 0.017380
6.14943 4.99703 9.86594 4.154241 -0.083427 1.221337
9.69511 8.95371 14.20466 -0.911371 -1.362826 -2.545764
7.89365 7.69718 10.21146 -3.553552 -0.135144 -0.645666
10.88523 11.70034 12.64602 -2.839445 -0.339505 2.376261
10.60120 9.00661 11.05619 0.991256 3.914089 1.704032
7.92044 10.46651 11.86814 1.460262 -3.937377 -0.083189
8.62402 6.65906 16.34352 -2.924660 0.806480 -1.824978
5.69563 7.36210 15.61170 -2.091864 -3.106434 2.205222
6.70667 2.66562 5.42567 4.316528 -2.569366 -1.647979
5.95069 1.16227 3.01581 3.086488 -6.573713 -0.808023
8.21243 12.03161 7.52498 1.076391 3.259386 -0.856614
5.12724 13.11476 7.61414 1.512198 0.623303 -2.595245
9.08523 14.32103 13.26492 4.355549 1.404152 -1.117387
7.57105 14.23742 9.60155 -3.130795 1.626581 -1.692015
10.64570 0.23733 13.46463 -4.014357 0.194024 0.019518
10.75477 15.37950 10.78625 1.602004 1.720712 3.135513
7.80264 16.73570 11.66731 0.816426 -3.551668 -1.215187
9.77657 12.42751 15.47417 -2.111177 2.141258 -3.042258
14.90844 2.59687 5.49001 3.812329 0.307852 -0.275409
13.57846 3.44417 0.50040 -3.144481 -0.847784 1.849748
16.95306 5.11303 5.28244 -3.615865 -0.031929 -0.946055
0.09871 2.80046 3.13285 -0.182237 3.888000 0.044494
14.55325 4.96853 3.28077 -0.707852 -4.041957 -1.096436
14.97034 0.54755 8.07254 -0.824023 3.708051 -1.429217
13.04410 0.66488 10.66650 0.493923 -2.349171 -2.961933
14.61975 2.52120 13.25741 2.076256 1.746501 2.995285
13.78286 3.38511 9.24283 -2.233204 -1.814078 2.365360
14.32263 5.37210 14.80282 3.309268 0.839236 -1.128745
14.16889 5.34919 11.70772 -1.124862 -4.193940 1.317467
13.60558 0.73213 15.68670 1.395194 3.972346 0.064085
10.82411 2.62812 15.85609 0.694344 -3.253930 -1.169783
12.24474 6.00108 1.65988 4.125825 -0.824980 0.534114
16.88695 8.34784 5.73951 -4.066334 0.313255 -1.717636
14.02830 8.51197 2.47893 -3.321274 -2.500995 0.633044
16.59023 11.56620 5.45268 -3.738336 -0.945163 1.428146
16.26081 9.74042 3.08706 2.525102 1.907788 3.226802
13.95573 9.61242 5.33186 1.530263 -1.452577 -3.267837
10.73681 7.61813 8.16259 -0.461155 -3.569491 -3.675851
11.62365 5.77994 9.82068 3.128052 -2.704912 -0.035282
15.01870 8.53900 15.24282 4.066804 -1.105516 -1.487291
12.60489 9.01779 8.59173 -0.840546 0.931761 3.121815
16.92876 11.19739 15.33842 -3.845517 0.298705 -2.395140
0.84249 8.80355 13.65714 -2.175202 3.267909 -1.357190
15.21511 6.41557 0.52373 -2.778046 2.507341 -2.327835
14.83882 14.34401 5.32064 3.513375 -0.614062 0.623061
13.96762 15.20459 16.91040 -1.575819 -2.798344 1.339513
16.95648 0.05432 5.49101 -3.515339 0.036511 0.073885
0.48686 14.73467 3.40206 -0.427080 4.134125 -0.508256
14.99720 16.36524 2.84272 0.301042 -3.499168 0.999366
14.05107 11.92950 7.52145 0.584320 3.713139 0.081643
11.17339 13.55112 7.62333 0.773111 -3.925686 0.185817
11.94485 11.85226 10.14629 2.184021 -1.206821 -3.072032
16.20174 13.57501 13.32528 -1.754197 2.200902 2.858780
13.63938 14.61805 9.42563 -3.523572 -1.046693 1.166856
16.27644 16.78350 14.09239 -3.399303 0.463417 -1.031262
16.35154 15.64100 11.05821 1.872664 0.729879 3.527647
13.54076 15.31518 12.64530 2.487118 0.985030 -3.231259
14.17300 12.38951 15.47967 1.824420 3.634263 0.019238
12.03369 14.28443 14.40052 -1.345287 -3.112367 2.061019
2.77388 4.86977 2.91952 -0.052085 -2.392923 0.405382
0.63821 12.32567 1.86308 0.648480 0.686730 -0.231768
5.25387 2.12168 15.97864 0.633125 -2.290421 -0.585489
6.01774 3.93934 7.17759 -2.614133 5.559253 -0.260822
0.60230 11.30972 11.92916 3.019642 0.361887 -0.174944
4.67774 13.56086 16.07405 -0.493755 -0.472712 -0.134561
2.13778 15.33156 9.62008 -2.100688 5.150783 1.212736
8.74397 10.80591 4.57479 0.485289 -3.478254 1.811272
8.64950 2.42211 3.15431 -0.960255 -2.994814 -0.252140
7.56085 14.93667 6.50181 1.580321 -1.738882 1.455980
11.90754 0.96033 1.27606 0.396182 0.134485 -0.658821
12.57120 6.84080 4.66530 -9.200554 5.531227 -3.068964
13.56158 7.36989 10.08898 1.733041 -0.922928 -0.694457
13.63986 9.58526 11.43371 -2.704494 0.167233 -0.285865
2.01924 3.93739 15.50165 -0.724909 0.568720 0.248011
0.81344 8.56572 10.60484 0.700174 -0.004101 1.571097
8.29631 4.36781 7.21899 2.530022 -3.890390 -1.322523
6.30552 10.14581 16.65803 -2.051880 -4.248812 -1.236910
8.18232 16.17263 2.73187 -0.186716 -1.022400 -2.948996
7.96870 0.01223 4.89888 -0.586548 1.961507 2.193167
4.05533 7.05963 9.69177 -1.386968 -0.426532 -0.136171
1.29473 3.16176 11.80895 1.908601 -0.812027 -1.237304
7.42830 6.81030 13.34616 1.917082 -0.742166 0.975990
4.86067 9.23817 5.08679 -1.108883 -0.212870 0.903229
2.02723 9.37361 1.26465 -1.655123 -1.710198 0.537271
15.51092 6.31646 7.96654 0.468117 -1.288637 0.268417
1.59237 7.89377 7.67084 -0.842704 -1.149519 -0.342349
1.02129 10.77060 8.69871 -1.076278 0.877637 -1.179290
2.83821 13.68922 9.03391 2.750261 -6.930167 -3.342563
7.43245 10.75077 2.64599 -1.527922 -1.860665 -3.062683
7.04450 11.96696 0.19289 2.692391 5.637480 2.523997
9.76667 12.84103 4.73197 4.185434 5.928273 0.598281
8.09674 15.12302 16.16747 1.363010 -0.872212 0.606234
15.14492 13.10819 2.19874 0.259917 0.314670 -0.619253
5.33513 9.81010 9.84914 -0.313594 1.063035 0.789447
7.00554 12.79375 13.81558 -0.830069 -1.782588 -0.336909
12.12154 14.72918 2.61263 -0.704665 2.069430 0.819285
11.72532 1.29901 7.69739 0.673025 0.038723 -1.174021
0.10140 4.74008 13.15519 -3.165699 1.777535 1.775957
14.17281 6.67943 4.84094 14.155311 -0.746283 1.542084
15.29460 10.50398 12.57873 0.107950 0.701866 4.073589
12.78424 8.36094 16.47244 0.322829 0.464076 -0.043501
11.61882 12.89647 0.35667 0.245874 0.240732 0.555336
3.30654 5.41743 2.14881 0.377389 0.114929 -0.495460
1.68628 12.46014 2.12830 1.405511 -0.583811 -0.292240
4.61879 2.42151 16.81443 -0.205084 -0.134766 0.295888
2.22728 5.60239 3.50875 -0.319933 0.134193 0.426511
0.20371 11.68548 1.10455 0.214639 -1.124330 -1.144284
5.58368 3.02217 15.46423 0.132558 0.179193 -0.247220
6.10968 8.98379 4.67485 0.204871 0.354676 -0.537531
2.29760 10.08771 0.16688 -0.277148 0.897762 -0.054015
15.01249 7.44072 8.50643 0.334003 0.625814 -0.679352
2.43896 8.89121 7.40229 0.814510 -0.220384 0.091460
1.98962 10.45734 9.57511 0.689680 0.961874 -0.258012
3.97320 12.99048 9.15371 1.134408 -1.644408 -0.623652
6.92902 11.97249 2.88917 -0.634741 0.069698 0.147512
7.28323 12.53886 1.37158 1.077501 2.457515 0.085088
8.50468 13.24001 4.53970 -0.179392 -0.075440 0.336647
6.99997 15.72441 15.68722 -0.326230 -0.876932 -0.438173
14.41106 12.31351 2.97986 -0.894931 0.266912 0.270381
5.90588 10.03705 8.65888 0.926439 -0.118769 -0.064093
6.92029 13.96332 13.16958 0.291220 0.468291 0.466593
11.94276 13.48237 3.05910 0.669695 -0.317870 -0.089709
10.64071 1.07233 8.44525 0.070281 -0.068246 0.842799
0.37057 5.83645 12.43323 -0.586260 0.369245 -0.208321
13.52194 5.52534 5.09481 3.897114 -2.757736 2.054012
16.00475 10.25005 11.47799 0.376053 -0.492503 0.455596
11.46970 8.13400 16.37851 -0.516322 -0.587608 0.622374
11.70711 11.55977 0.29132 0.419578 -0.330670 -0.764484
6.98415 4.07202 6.75859 -2.290852 0.161747 -0.792698
6.08555 3.76381 8.25092 1.008477 2.394641 0.829249
5.54827 3.08394 6.68538 0.009540 1.861737 -2.935734
16.90914 11.43901 12.74695 0.682294 0.973927 0.118158
1.37410 12.07780 11.98637 0.369103 0.377695 -0.041889
0.07573 11.39853 10.98478 0.001171 0.417398 -0.316029
5.71922 13.50609 15.74890 -0.429344 0.219395 -0.050138
4.32122 14.58859 15.99833 -0.237756 0.187023 -0.091717
4.60842 13.23097 0.11403 -0.079822 0.035372 0.124485
1.47781 14.57690 9.19594 -2.474534 1.428585 0.615033
2.50505 15.98467 8.82832 0.128890 0.460521 -0.144745
2.98115 14.84938 10.11412 0.374798 2.144247 2.451662
7.85682 10.27080 4.24980 -0.088990 -1.018988 1.505411
8.47655 11.49179 5.37115 -1.096750 -1.250006 0.286425
9.15833 11.37578 3.73882 -0.271381 -1.344406 -0.182495
9.56316 2.40867 3.74368 0.103632 -0.674602 -0.904375
8.81267 1.88743 2.22170 0.784133 -0.316779 0.389359
8.37419 3.44774 2.95430 1.131098 0.110503 0.419701
6.92100 15.52335 7.15050 -1.072265 0.294979 1.000530
7.34586 14.10419 5.83260 -0.545921 -0.939232 -0.087221
6.96653 15.45624 5.75445 -0.526150 0.627337 -0.650470
12.59065 1.13345 2.11265 0.104381 0.009822 0.059801
10.90719 1.27996 1.54916 -0.293931 0.158096 0.071943
11.89922 16.89953 1.02854 -0.056891 -0.284493 -0.182455
13.04380 6.10626 3.99988 -3.638700 -0.533827 -2.786406
12.93914 6.72466 5.69116 -3.498460 0.803952 2.190263
11.49170 6.69392 4.65598 -1.108467 -0.624695 0.295886
14.09311 8.30736 9.95387 0.345745 -0.524825 -0.574112
12.93965 7.42798 10.97902 -0.545816 -0.529047 -0.364154
14.27378 6.55748 10.19536 0.235552 -0.275782 0.319531
13.44343 10.08529 12.38991 -1.379137 -0.188216 -0.562020
13.77455 8.52530 11.60440 0.253515 0.577074 0.924432
14.54208 9.99605 10.99204 -1.106394 -0.234428 -1.522918
2.26069 4.19095 14.46568 -0.576065 -0.216707 0.306145
2.91030 3.57055 16.00599 -0.186622 0.059553 0.043463
1.25045 3.17150 15.51830 -0.591596 0.117862 -0.163854
1.35143 7.61697 10.59620 -0.199769 -0.231988 0.004441
16.74360 8.37670 10.70273 -0.260017 -0.151442 0.018568
1.00639 9.08818 9.66687 -0.287675 -0.883729 0.351184
7.89671 5.14908 6.55317 -0.923229 -1.400155 -4.253217
7.71953 4.33972 8.15066 -0.883047 -3.389468 1.249053
9.35942 4.56526 7.43274 3.201379 -3.508445 -1.445550
5.71018 11.04516 16.44245 -0.901050 -1.677400 -0.834912
7.35849 10.35446 16.47594 0.274254 -1.715868 -0.652961
5.97480 9.33454 16.01521 -0.260874 -0.520394 -0.344065
8.71722 15.96292 1.80493 0.034659 -0.228115 -0.447754
8.64283 0.02455 3.22350 0.248747 -0.456541 -1.280321
8.23499 15.30196 3.38437 0.437334 -0.265794 -0.354180
9.02935 16.92850 4.66955 0.176425 -0.168865 0.883560
7.43688 16.14869 4.50156 -0.036006 0.500668 0.624648
7.83494 0.05930 5.97841 0.173338 0.260671 0.096827
4.83090 6.30823 9.81351 -0.286660 -0.015266 0.357824
4.46388 7.92067 9.16680 -0.340745 -0.230494 -0.020721
3.68630 7.36383 10.67468 -0.036026 0.059389 0.140790
1.43213 2.09427 11.64520 0.393819 -0.001770 0.029542
1.55633 3.39835 12.84439 0.513797 -0.626168 -0.449800
0.25518 3.42856 11.62386 0.339081 -0.621317 -0.677571
6.56175 6.89544 14.00565 0.512133 -0.096441 -0.101022
7.38791 7.57425 12.56922 1.103949 -0.649540 0.332284
7.43650 5.83197 12.87961 0.165270 -0.172010 0.034206
-----------------------------------------------------------------------------------
total drift: 0.035284 0.019747 -0.068801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.2218091602 eV
energy without entropy= -1798.1532124597 energy(sigma->0) = -1798.19894359
d Force = 0.7883246E-02[ 0.784E-02, 0.792E-02] d Energy = 0.7881575E-02 0.167E-05
d Force =-0.1048549E+00[-0.105E+00,-0.105E+00] d Ewald =-0.1048549E+00 0.785E-08
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 23 -------------------------------------------
--------------------------------------------
Iteration 23( 1) number of electron 1312.0000288 magnetization
--------------------------------------------
Iteration 23( 2) number of electron 1312.0000288 magnetization
--------------------------------------------
Iteration 23( 3) number of electron 1312.0000288 magnetization
--------------------------------------------
Iteration 23( 4) number of electron 1312.0000288 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.2320256 -503.8087290 -538.3550027 -6.4242431 -3.5984498 41.6292623
in kB -172.5877374 -164.2969518 -175.5628294 -2.0950085 -1.1734897 13.5757094
external PRESSURE = -170.8158395 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.71 kB
total pressure = -168.11 kB
Total+kin. -169.725 -161.775 -172.823 -2.217 -1.023 13.497
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12297 1.34696 16.78349 0.221228 -0.766206 0.051885
4.14056 1.63382 6.54748 -2.385405 -0.997056 -1.518061
1.38273 3.75037 1.97384 -1.263067 -0.295780 -0.777026
4.16033 4.05707 4.13987 0.746007 0.491413 1.228665
1.77563 1.76742 8.61202 0.029632 0.978354 0.086214
4.09444 1.03245 14.66258 -1.003303 -0.753299 -1.368449
2.40339 4.13454 10.64728 0.640117 0.741580 -1.472712
4.58482 3.98280 13.03827 0.207736 -0.103476 -0.473760
1.39481 5.48110 16.38247 -1.152247 1.158801 0.847320
4.99359 5.44810 6.84758 -2.355751 1.203925 -1.035903
0.98023 10.59602 2.66135 -0.677240 -0.163806 2.106074
3.99241 10.73213 3.83738 -1.072596 1.033559 -1.743372
2.62890 6.34235 8.69259 0.745259 -2.190735 -0.146307
3.99702 6.59373 15.27569 -0.715644 0.478425 0.580936
1.40420 9.62186 12.04893 1.011316 -0.706732 1.667512
4.21195 9.19690 13.33686 -0.206765 0.302221 -0.422367
1.24548 13.26461 0.27532 -0.169458 1.144263 -0.980227
4.00583 13.25997 5.88568 -1.331921 -0.472800 -0.263399
1.52962 15.85492 2.12867 -0.364298 0.255231 -0.159208
4.11118 16.17637 4.30153 -0.396689 0.027616 -0.350087
1.48564 12.63319 7.77956 -0.662640 -0.341687 -3.408033
3.62661 12.44389 15.00096 -1.429650 -0.678280 -1.242481
1.20255 16.34153 10.87297 -2.615995 2.398700 2.590783
3.84106 15.28983 12.83113 -0.722015 -0.072222 0.285461
6.88375 1.21099 16.74565 0.755381 -0.804516 0.237341
8.16582 2.78802 6.41067 1.599421 -5.003569 -1.784716
7.01159 3.81490 2.00649 -0.882147 0.445964 -1.171120
10.06233 4.15632 4.24954 0.513691 -0.151321 -0.446997
6.65493 1.48831 8.76962 0.995623 -1.339374 1.518021
9.64639 1.55611 14.56509 0.108685 0.181360 -0.436615
7.19064 3.98397 11.03307 0.152071 -0.597219 0.453699
9.97398 4.17307 12.52994 0.337010 0.313319 0.166826
6.73047 6.66211 0.02229 0.715889 -0.222756 0.569408
9.77769 6.67033 6.79612 2.124344 3.135353 -0.341038
6.06001 9.65093 1.45299 -2.330444 -1.707069 0.449615
10.02410 9.58452 5.20236 0.893860 -0.441260 0.594272
7.09430 6.38466 8.91950 -1.926739 1.800963 1.636630
8.99466 7.03267 14.35340 1.938896 -0.036742 0.715245
6.78079 9.00871 11.19435 2.274963 0.030406 0.542879
9.73768 10.00477 12.46072 0.206585 -0.328561 -0.574144
8.04809 13.04977 15.66230 2.320022 0.833481 -0.720356
10.01657 12.21361 6.75392 0.544997 -0.216086 3.111713
6.38051 16.55816 2.34503 -1.684273 0.331223 -1.275587
7.27876 1.58350 4.11594 -2.047876 0.249618 0.100022
7.09786 13.62113 7.76434 0.353129 -1.862128 1.893337
10.46119 13.16682 13.94553 0.170777 -0.195373 0.136853
6.57457 15.68981 10.39013 0.687200 -0.861738 -0.599925
9.59673 15.92414 12.30412 0.360814 -0.366506 -0.009437
12.48552 1.94904 16.78525 0.781536 1.033601 -1.348967
16.02110 1.44041 6.61971 0.315587 -0.056544 0.274663
12.97591 4.37204 2.17448 -0.649795 -0.496531 -1.650543
15.86440 3.84028 4.27102 1.248040 -0.250552 0.272933
13.43633 1.47388 8.95468 1.441293 0.192029 2.366179
15.24575 1.38233 14.76525 -0.660572 -0.620128 0.048939
12.79736 4.41839 10.67474 -0.591319 0.492248 -0.182786
14.98765 4.45989 13.25710 -2.481138 0.693328 0.148821
13.58315 7.25899 1.11310 0.738977 -0.908863 1.187289
15.95318 6.64355 5.90430 4.266899 0.618549 0.222295
12.95477 8.57517 4.05059 0.195147 4.441997 -2.251740
15.86928 9.80793 4.92627 0.729191 -0.374849 -0.892668
12.47684 7.05027 8.59986 -4.190893 2.319516 2.322046
15.50911 6.68205 15.65635 -0.371579 -0.360342 0.130787
12.18863 9.87378 10.27139 -2.364512 0.424631 -2.901816
16.30876 9.71013 14.27360 2.252115 -1.355026 2.334568
13.00860 13.74372 15.99350 1.360129 0.142100 -1.331682
15.55858 12.87385 6.47763 0.174667 0.569155 -0.094182
14.09713 14.92657 1.84481 0.446088 0.824674 -0.653611
16.04982 15.64193 4.31104 0.074260 -0.238450 -1.029938
12.71771 12.95706 8.66905 -0.826523 0.004788 0.426735
15.96465 12.86033 15.13391 0.153390 -0.338423 0.200177
12.74054 15.72558 10.85521 0.402546 0.514891 0.200839
15.55604 15.38825 12.82006 0.340775 -0.129419 -0.926765
0.33845 16.97256 1.02065 3.852268 0.463411 -0.114321
3.19070 2.99428 5.50733 3.828988 -1.064644 -0.586535
2.26866 2.50999 0.80357 -4.074599 -0.330684 0.854308
4.97426 5.58723 4.98452 -1.443845 -2.748010 2.079106
5.57049 2.97904 3.19041 -1.217227 7.313049 -0.526511
2.81613 0.57618 7.54537 0.174962 4.107505 0.357252
0.40275 2.60458 7.46829 0.033985 -3.924066 0.588726
0.92337 1.10462 10.22117 2.020872 -2.558179 -2.786538
3.98513 2.09394 12.97697 1.371036 1.933609 3.182232
3.04289 3.05663 9.23362 -3.845979 -0.943962 1.422419
4.06667 4.67646 14.77874 3.112187 3.348293 -3.386788
6.49989 4.10840 12.84622 -2.881984 -0.754117 -3.218482
3.81145 4.97975 11.62269 -0.774838 -3.894268 1.423761
2.18662 0.50042 15.29055 1.336351 2.528423 1.925240
16.53059 2.37358 15.99506 0.209654 -3.943502 -0.870577
0.41850 4.96700 0.90761 3.920680 -1.185436 -0.734470
4.82066 12.46558 4.29867 -3.025650 -1.157506 2.240570
4.25384 10.16688 1.98439 3.608754 0.769909 2.679085
2.09036 10.81314 4.21069 1.877393 -0.924364 -3.891203
3.25342 5.10584 7.45406 2.492236 3.301411 0.849326
1.46277 5.48464 9.85365 3.732036 -1.003423 -0.730539
3.09675 7.77709 14.06872 4.649770 -0.004324 1.128143
4.71948 10.70567 14.64993 -3.461123 -0.104818 -2.364043
5.84317 8.25672 12.70486 -3.537673 4.922541 -2.049761
3.28391 9.88709 11.90824 -1.465491 -2.080846 3.558328
2.91140 6.55749 16.80699 -0.225809 -1.744758 -3.894841
0.31093 6.41717 15.15387 -1.761993 -0.563406 4.561624
3.33409 15.05111 5.61043 3.153205 -1.128491 -2.283701
2.44565 14.65847 0.89747 -3.871430 -0.272891 1.303800
5.14398 0.52910 5.29205 -4.352827 -0.996431 1.247591
5.27732 15.27742 3.15619 -0.451377 3.865465 1.068769
2.75098 0.02134 3.16528 0.414934 -3.881827 0.249533
2.36523 12.28138 6.13067 1.947937 2.995992 2.834844
16.84325 13.65214 7.62843 1.082989 -3.335885 -1.789613
3.09742 13.44619 13.37585 2.172014 1.373993 1.677384
4.92013 16.27289 14.18132 -3.662379 1.340925 -1.798171
4.85816 14.87235 11.13497 1.005827 2.147182 1.794956
2.21579 16.42574 12.54495 1.314065 -2.330401 -2.613192
2.05425 11.95572 16.03901 2.235772 3.618872 0.378625
16.69972 14.04216 16.42598 1.647371 -3.961115 -1.203383
6.17054 16.62628 0.52677 1.200106 3.176915 1.943786
9.56970 2.59820 5.25335 -0.756978 2.945598 4.478093
7.90438 2.31051 1.10201 -5.090151 0.359571 -4.343893
10.91138 5.49906 5.58494 -3.817040 -0.942684 0.442179
11.54530 3.33353 3.09796 0.828140 3.612427 0.259360
8.43208 4.95525 3.11912 0.210588 0.200019 0.243001
8.18179 1.42977 7.68471 -3.127383 2.430798 0.136680
5.29357 2.55195 7.90669 -2.242936 -10.090032 3.171223
5.98007 16.75119 8.91376 2.412394 1.443419 2.434469
8.83380 2.86668 13.42312 4.013870 -0.014895 0.475462
7.18214 2.09250 10.55846 -1.123369 2.867136 -2.578377
10.41203 5.74797 13.71938 -2.992052 -0.714483 -1.061145
11.66824 3.31688 11.87494 -1.200659 3.750655 -0.904369
8.97433 4.71096 11.02155 -2.115262 -2.624146 2.853404
8.15184 0.51760 15.38321 0.553598 3.937974 0.908320
6.13552 4.84320 0.50379 2.490007 2.200153 1.334137
8.96377 7.96942 5.66765 3.724431 0.326345 1.328929
6.46060 7.75445 1.65084 -0.195470 1.249507 -3.401221
10.80299 10.47071 6.67821 -2.699966 1.711378 -2.272479
11.26801 9.37695 3.69693 1.117625 -1.145492 3.743170
8.48915 5.58416 7.81368 2.022829 15.930174 7.854965
5.79396 7.01230 7.71869 1.571268 -3.669476 0.017456
6.14935 4.99705 9.86597 4.155063 -0.083780 1.221283
9.69511 8.95368 14.20471 -0.911418 -1.363091 -2.545534
7.89367 7.69720 10.21148 -3.553467 -0.136002 -0.646089
10.88529 11.70035 12.64602 -2.839173 -0.338945 2.376506
10.60118 9.00662 11.05615 0.991841 3.914203 1.704203
7.92042 10.46650 11.86807 1.460576 -3.937763 -0.082738
8.62407 6.65902 16.34348 -2.925003 0.807139 -1.824865
5.69564 7.36208 15.61166 -2.091950 -3.105871 2.205607
6.70671 2.66565 5.42570 4.315218 -2.569716 -1.648735
5.95074 1.16220 3.01575 3.086512 -6.572145 -0.807299
8.21247 12.03151 7.52493 1.076242 3.259993 -0.856463
5.12721 13.11476 7.61413 1.511482 0.622976 -2.594774
9.08521 14.32111 13.26493 4.354890 1.403728 -1.117387
7.57107 14.23738 9.60165 -3.131155 1.627453 -1.692311
10.64572 0.23736 13.46460 -4.014376 0.193637 0.019130
10.75478 15.37944 10.78633 1.602020 1.721124 3.134727
7.80261 16.73569 11.66732 0.816050 -3.551450 -1.215669
9.77652 12.42755 15.47413 -2.110540 2.141406 -3.042286
14.90849 2.59684 5.49000 3.811851 0.307837 -0.275074
13.57845 3.44412 0.50035 -3.144194 -0.847149 1.850161
16.95307 5.11299 5.28248 -3.614854 -0.034241 -0.946494
0.09880 2.80039 3.13293 -0.182648 3.888085 0.043844
14.55325 4.96847 3.28075 -0.708030 -4.041328 -1.095514
14.97034 0.54749 8.07250 -0.824451 3.708411 -1.428941
13.04408 0.66486 10.66648 0.493971 -2.348986 -2.962611
14.61976 2.52121 13.25750 2.076317 1.746386 2.994682
13.78280 3.38515 9.24275 -2.233006 -1.814715 2.365267
14.32267 5.37209 14.80286 3.309349 0.839533 -1.129176
14.16893 5.34923 11.70770 -1.125091 -4.194663 1.317564
13.60549 0.73221 15.68670 1.396104 3.971791 0.063664
10.82413 2.62812 15.85615 0.694282 -3.253803 -1.170135
12.24471 6.00111 1.65992 4.126339 -0.824755 0.533843
16.88694 8.34779 5.73953 -4.066236 0.314447 -1.717535
14.02826 8.51207 2.47896 -3.320776 -2.501347 0.632182
16.59019 11.56628 5.45267 -3.737964 -0.945535 1.428497
16.26076 9.74043 3.08710 2.525187 1.907566 3.227189
13.95575 9.61237 5.33189 1.529907 -1.451454 -3.267639
10.73677 7.61813 8.16262 -0.461596 -3.569299 -3.675760
11.62365 5.77990 9.82068 3.128203 -2.705217 -0.034836
15.01873 8.53903 15.24284 4.066880 -1.105705 -1.487474
12.60489 9.01779 8.59170 -0.840105 0.931022 3.121853
16.92874 11.19740 15.33844 -3.845906 0.298836 -2.395668
0.84252 8.80353 13.65712 -2.175609 3.268078 -1.357264
15.21507 6.41557 0.52369 -2.778012 2.507808 -2.327466
14.83881 14.34398 5.32064 3.513642 -0.613681 0.622895
13.96761 15.20458 16.91051 -1.575461 -2.798249 1.338786
16.95649 0.05434 5.49101 -3.515418 0.036580 0.074044
0.48685 14.73472 3.40210 -0.427068 4.133898 -0.508298
14.99723 16.36518 2.84268 0.300894 -3.499050 0.999546
14.05101 11.92954 7.52147 0.584612 3.712817 0.081788
11.17338 13.55111 7.62330 0.773015 -3.925979 0.186303
11.94492 11.85230 10.14635 2.184079 -1.206992 -3.072371
16.20175 13.57505 13.32531 -1.754653 2.200893 2.858654
13.63933 14.61804 9.42559 -3.523533 -1.046383 1.167336
16.27640 16.78352 14.09232 -3.399292 0.463112 -1.031107
16.35151 15.64107 11.05818 1.873009 0.729339 3.527734
13.54075 15.31523 12.64526 2.487166 0.984720 -3.231310
14.17298 12.38950 15.47969 1.824068 3.634431 0.019153
12.03366 14.28444 14.40051 -1.344807 -3.112418 2.061226
2.77394 4.86976 2.91954 -0.053975 -2.396723 0.405303
0.63832 12.32569 1.86309 0.646770 0.688141 -0.229859
5.25388 2.12165 15.97865 0.629883 -2.291259 -0.582137
6.01778 3.93946 7.17754 -2.614298 5.557358 -0.263595
0.60236 11.30974 11.92916 3.028768 0.360296 -0.179314
4.67769 13.56085 16.07396 -0.488165 -0.469291 -0.132859
2.13777 15.33159 9.62010 -2.094270 5.148522 1.207915
8.74401 10.80585 4.57482 0.490038 -3.478655 1.802335
8.64955 2.42206 3.15424 -0.957227 -2.996700 -0.251951
7.56085 14.93664 6.50178 1.584307 -1.744468 1.449397
11.90757 0.96033 1.27606 0.406325 0.133090 -0.658002
12.57112 6.84071 4.66527 -9.209629 5.529120 -3.068484
13.56159 7.36988 10.08904 1.723613 -0.924168 -0.694336
13.63987 9.58523 11.43368 -2.710140 0.175822 -0.276636
2.01924 3.93736 15.50158 -0.724177 0.574086 0.247147
0.81339 8.56572 10.60487 0.702817 -0.004315 1.566320
8.29635 4.36782 7.21900 2.535461 -3.887075 -1.323672
6.30556 10.14576 16.65803 -2.059019 -4.238455 -1.236122
8.18232 16.17271 2.73188 -0.186759 -1.022643 -2.951254
7.96870 0.01211 4.89895 -0.592965 1.962399 2.189435
4.05538 7.05959 9.69183 -1.391138 -0.423499 -0.137638
1.29481 3.16181 11.80889 1.910189 -0.813511 -1.231737
7.42823 6.81024 13.34618 1.915089 -0.730912 0.978947
4.86074 9.23818 5.08673 -1.113032 -0.211953 0.905113
2.02727 9.37358 1.26473 -1.655622 -1.709977 0.537743
15.51090 6.31643 7.96656 0.466070 -1.282590 0.271082
1.59237 7.89377 7.67083 -0.843531 -1.150521 -0.341826
1.02127 10.77058 8.69869 -1.071168 0.877422 -1.175039
2.83826 13.68922 9.03389 2.746579 -6.921171 -3.339573
7.43246 10.75080 2.64600 -1.529170 -1.856268 -3.061330
7.04450 11.96697 0.19286 2.689545 5.632963 2.518028
9.76668 12.84102 4.73200 4.187159 5.928110 0.599153
8.09672 15.12306 16.16747 1.363596 -0.873107 0.606349
15.14489 13.10818 2.19866 0.264586 0.318263 -0.623885
5.33508 9.81009 9.84916 -0.313770 1.062860 0.789055
7.00559 12.79373 13.81562 -0.829657 -1.786570 -0.335629
12.12152 14.72919 2.61260 -0.703981 2.070837 0.818294
11.72532 1.29906 7.69738 0.674266 0.039451 -1.175286
0.10140 4.74012 13.15521 -3.164171 1.775288 1.775886
14.17283 6.67942 4.84095 14.164216 -0.739247 1.547433
15.29466 10.50398 12.57874 0.104416 0.703888 4.077325
12.78425 8.36090 16.47245 0.327788 0.466140 -0.043224
11.61887 12.89649 0.35665 0.245203 0.240416 0.555587
3.30623 5.41758 2.14887 0.380391 0.116327 -0.498522
1.68632 12.46014 2.12819 1.408927 -0.583795 -0.291169
4.61880 2.42141 16.81460 -0.203267 -0.135355 0.292890
2.22725 5.60227 3.50863 -0.321920 0.136201 0.429380
0.20421 11.68532 1.10464 0.213043 -1.126804 -1.147804
5.58358 3.02209 15.46422 0.133113 0.181038 -0.247805
6.10954 8.98376 4.67475 0.209033 0.353899 -0.538966
2.29741 10.08778 0.16700 -0.276809 0.897988 -0.054978
15.01252 7.44095 8.50660 0.336329 0.619990 -0.681748
2.43892 8.89116 7.40232 0.815668 -0.218908 0.091107
1.98990 10.45740 9.57512 0.685240 0.962740 -0.261646
3.97324 12.99039 9.15358 1.135692 -1.642875 -0.622296
6.92903 11.97276 2.88905 -0.632800 0.065514 0.146731
7.28311 12.53875 1.37134 1.078773 2.460202 0.090561
8.50476 13.23997 4.53964 -0.181142 -0.074889 0.336633
6.99987 15.72422 15.68723 -0.327003 -0.876130 -0.438368
14.41135 12.31350 2.97962 -0.899033 0.262963 0.274715
5.90572 10.03710 8.65884 0.926299 -0.118801 -0.063653
6.91991 13.96302 13.16944 0.291371 0.471822 0.465351
11.94276 13.48244 3.05903 0.669532 -0.319520 -0.088976
10.64077 1.07202 8.44507 0.068623 -0.068800 0.844092
0.37031 5.83649 12.43323 -0.585734 0.370154 -0.209109
13.52185 5.52548 5.09489 3.898034 -2.758324 2.056576
16.00473 10.25018 11.47821 0.378904 -0.493903 0.450609
11.46997 8.13379 16.37832 -0.521829 -0.588699 0.622090
11.70731 11.55983 0.29124 0.419364 -0.331611 -0.764301
6.98416 4.07193 6.75838 -2.291238 0.162854 -0.791344
6.08514 3.76390 8.25082 1.009477 2.395162 0.831044
5.54829 3.08400 6.68533 0.009421 1.862511 -2.933701
16.90969 11.43913 12.74684 0.673381 0.974939 0.127930
1.37422 12.07774 11.98626 0.369965 0.377826 -0.042014
0.07572 11.39870 10.98504 -0.001454 0.417578 -0.321479
5.71941 13.50614 15.74890 -0.435981 0.220178 -0.048899
4.32107 14.58869 15.99860 -0.236230 0.183469 -0.092086
4.60845 13.23080 0.11396 -0.079846 0.035699 0.123115
1.47799 14.57695 9.19587 -2.478597 1.425789 0.612851
2.50515 15.98487 8.82840 0.128086 0.458928 -0.143835
2.98116 14.84961 10.11430 0.377596 2.140352 2.450987
7.85682 10.27095 4.24993 -0.091523 -1.020767 1.503606
8.47664 11.49167 5.37087 -1.098664 -1.244061 0.294334
9.15842 11.37600 3.73892 -0.272575 -1.347698 -0.181384
9.56319 2.40858 3.74383 0.101556 -0.676086 -0.905943
8.81264 1.88716 2.22160 0.783785 -0.313450 0.392686
8.37451 3.44784 2.95461 1.128054 0.110687 0.416607
6.92116 15.52318 7.15029 -1.077137 0.300374 1.006620
7.34593 14.10400 5.83270 -0.544963 -0.937831 -0.086835
6.96650 15.45619 5.75440 -0.525988 0.626091 -0.650328
12.59087 1.13343 2.11269 0.100983 0.009158 0.056306
10.90745 1.28011 1.54892 -0.300838 0.159820 0.074829
11.89923 16.89953 1.02851 -0.057125 -0.284212 -0.182250
13.04396 6.10606 3.99989 -3.640686 -0.529616 -2.783516
12.93909 6.72485 5.69118 -3.500726 0.805966 2.183691
11.49156 6.69394 4.65611 -1.103486 -0.623897 0.292144
14.09297 8.30717 9.95397 0.349471 -0.518604 -0.575080
12.93955 7.42802 10.97901 -0.545518 -0.528730 -0.364345
14.27354 6.55750 10.19546 0.239727 -0.279845 0.319817
13.44328 10.08539 12.39011 -1.376861 -0.191747 -0.569053
13.77479 8.52555 11.60448 0.253509 0.568984 0.925151
14.54192 9.99605 10.99218 -1.100868 -0.231426 -1.525767
2.26065 4.19113 14.46560 -0.575889 -0.217554 0.307528
2.91018 3.57067 16.00606 -0.183944 0.058443 0.043649
1.25057 3.17155 15.51826 -0.594871 0.114720 -0.164084
1.35154 7.61704 10.59582 -0.200760 -0.231341 0.006265
16.74359 8.37658 10.70262 -0.260649 -0.151570 0.018562
1.00649 9.08814 9.66679 -0.288999 -0.883737 0.353808
7.89653 5.14909 6.55307 -0.921396 -1.402184 -4.249843
7.71945 4.33938 8.15057 -0.881186 -3.387214 1.248763
9.35979 4.56537 7.43259 3.192972 -3.507849 -1.446489
5.70982 11.04527 16.44225 -0.893571 -1.685644 -0.831705
7.35846 10.35451 16.47577 0.275042 -1.716060 -0.653293
5.97469 9.33439 16.01551 -0.260887 -0.521732 -0.346064
8.71728 15.96301 1.80498 0.034254 -0.228385 -0.447966
8.64301 0.02448 3.22346 0.248615 -0.454636 -1.278563
8.23492 15.30205 3.38430 0.437656 -0.267701 -0.352884
9.02924 16.92845 4.66973 0.180432 -0.169850 0.882074
7.43671 16.14864 4.50149 -0.034456 0.502479 0.625843
7.83480 0.05926 5.97836 0.172960 0.260479 0.099982
4.83089 6.30833 9.81351 -0.283613 -0.018838 0.358445
4.46387 7.92048 9.16655 -0.340872 -0.229671 -0.019092
3.68621 7.36371 10.67473 -0.035045 0.060263 0.139914
1.43205 2.09423 11.64536 0.393198 -0.001030 0.028374
1.55670 3.39815 12.84445 0.511634 -0.624938 -0.452450
0.25533 3.42874 11.62388 0.337172 -0.621046 -0.677412
6.56173 6.89547 14.00592 0.514556 -0.095788 -0.105006
7.38822 7.57400 12.56886 1.102104 -0.650839 0.335685
7.43641 5.83218 12.87973 0.165216 -0.181459 0.030907
-----------------------------------------------------------------------------------
total drift: 0.034425 0.021017 -0.069439
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.2300576405 eV
energy without entropy= -1798.1613995529 energy(sigma->0) = -1798.20717161
d Force = 0.8250202E-02[ 0.821E-02, 0.829E-02] d Energy = 0.8248480E-02 0.172E-05
d Force =-0.1040683E+00[-0.104E+00,-0.104E+00] d Ewald =-0.1040682E+00-0.112E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 24 -------------------------------------------
--------------------------------------------
Iteration 24( 1) number of electron 1312.0000287 magnetization
--------------------------------------------
Iteration 24( 2) number of electron 1312.0000287 magnetization
--------------------------------------------
Iteration 24( 3) number of electron 1312.0000287 magnetization
--------------------------------------------
Iteration 24( 4) number of electron 1312.0000287 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.2160017 -503.8010045 -538.3478632 -6.4032585 -3.5944819 41.6080025
in kB -172.5825118 -164.2944328 -175.5605011 -2.0881652 -1.1721957 13.5687764
external PRESSURE = -170.8124819 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.71 kB
total pressure = -168.10 kB
Total+kin. -169.718 -161.769 -172.820 -2.212 -1.021 13.491
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12298 1.34690 16.78351 0.220792 -0.765168 0.051556
4.14053 1.63382 6.54750 -2.384440 -0.996880 -1.517759
1.38269 3.75034 1.97385 -1.262377 -0.295617 -0.776483
4.16030 4.05707 4.13983 0.747208 0.491107 1.228898
1.77563 1.76743 8.61207 0.029658 0.978078 0.085726
4.09440 1.03244 14.66259 -1.002727 -0.753373 -1.368198
2.40339 4.13450 10.64728 0.641077 0.743215 -1.473869
4.58476 3.98281 13.03822 0.208480 -0.103300 -0.473290
1.39483 5.48108 16.38251 -1.152260 1.158371 0.846314
4.99362 5.44806 6.84754 -2.356553 1.205449 -1.036233
0.98022 10.59604 2.66134 -0.676986 -0.163507 2.107095
3.99243 10.73215 3.83739 -1.073369 1.033565 -1.743885
2.62892 6.34241 8.69260 0.745399 -2.192319 -0.146187
3.99704 6.59375 15.27569 -0.716269 0.477297 0.580458
1.40414 9.62183 12.04889 1.012843 -0.706497 1.667973
4.21196 9.19686 13.33689 -0.207056 0.302585 -0.424206
1.24545 13.26459 0.27531 -0.169043 1.144219 -0.979885
4.00587 13.25996 5.88565 -1.332037 -0.472741 -0.263272
1.52959 15.85491 2.12864 -0.363675 0.255028 -0.159026
4.11111 16.17635 4.30153 -0.395865 0.027789 -0.350407
1.48566 12.63319 7.77953 -0.664694 -0.341456 -3.407920
3.62666 12.44392 15.00097 -1.430853 -0.679582 -1.243656
1.20258 16.34152 10.87296 -2.617623 2.398995 2.592579
3.84100 15.28988 12.83116 -0.721392 -0.072622 0.285199
6.88369 1.21101 16.74566 0.756418 -0.804975 0.236927
8.16581 2.78801 6.41064 1.600553 -5.002873 -1.782870
7.01160 3.81487 2.00647 -0.880343 0.445114 -1.170173
10.06229 4.15632 4.24952 0.514364 -0.150571 -0.447377
6.65488 1.48830 8.76966 0.995628 -1.339006 1.517145
9.64636 1.55614 14.56509 0.108447 0.181212 -0.435653
7.19064 3.98398 11.03308 0.151735 -0.597287 0.453884
9.97402 4.17307 12.52992 0.336484 0.313515 0.167291
6.73047 6.66212 0.02229 0.715610 -0.223602 0.569518
9.77768 6.67036 6.79612 2.123376 3.134119 -0.340711
6.06000 9.65093 1.45302 -2.329260 -1.705575 0.449197
10.02408 9.58452 5.20241 0.893979 -0.440595 0.594122
7.09431 6.38467 8.91957 -1.927010 1.799745 1.635513
8.99461 7.03265 14.35342 1.939685 -0.037130 0.715053
6.78079 9.00869 11.19433 2.274164 0.031158 0.543061
9.73771 10.00473 12.46068 0.205495 -0.328853 -0.574625
8.04809 13.04976 15.66235 2.319056 0.835621 -0.720119
10.01657 12.21363 6.75401 0.544125 -0.216169 3.110068
6.38050 16.55815 2.34504 -1.683522 0.331732 -1.275932
7.27878 1.58352 4.11595 -2.047653 0.247587 0.099535
7.09783 13.62107 7.76434 0.353441 -1.862371 1.893277
10.46122 13.16686 13.94548 0.169295 -0.195948 0.136289
6.57461 15.68985 10.39013 0.687300 -0.862180 -0.599376
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7.43632 5.83238 12.87985 0.165165 -0.191021 0.027581
-----------------------------------------------------------------------------------
total drift: 0.034600 0.020710 -0.066179
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.2386777760 eV
energy without entropy= -1798.1698499640 energy(sigma->0) = -1798.21573517
d Force = 0.8616073E-02[ 0.858E-02, 0.866E-02] d Energy = 0.8620135E-02-0.406E-05
d Force =-0.1032801E+00[-0.103E+00,-0.103E+00] d Ewald =-0.1032803E+00 0.140E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 25 -------------------------------------------
--------------------------------------------
Iteration 25( 1) number of electron 1312.0000286 magnetization
--------------------------------------------
Iteration 25( 2) number of electron 1312.0000286 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.2070517 -503.7597230 -538.3654182 -6.4007473 -3.5938086 41.5651290
in kB -172.5795931 -164.2809705 -175.5662260 -2.0873463 -1.1719761 13.5547949
external PRESSURE = -170.8089299 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.71 kB
total pressure = -168.10 kB
Total+kin. -169.714 -161.752 -172.824 -2.212 -1.020 13.477
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12300 1.34684 16.78352 0.220656 -0.764122 0.051279
4.14050 1.63381 6.54751 -2.383116 -0.996639 -1.517662
1.38266 3.75032 1.97385 -1.261706 -0.295646 -0.776058
4.16028 4.05708 4.13979 0.748080 0.491419 1.229472
1.77563 1.76743 8.61212 0.029012 0.977636 0.086470
4.09435 1.03244 14.66260 -1.002095 -0.753215 -1.367843
2.40339 4.13445 10.64727 0.642033 0.744970 -1.474934
4.58469 3.98283 13.03817 0.209409 -0.103360 -0.472670
1.39484 5.48107 16.38255 -1.152476 1.157832 0.845316
4.99365 5.44803 6.84751 -2.357409 1.206928 -1.036815
0.98021 10.59606 2.66133 -0.676498 -0.163408 2.108208
3.99245 10.73216 3.83741 -1.074014 1.033370 -1.744386
2.62894 6.34247 8.69260 0.745377 -2.193844 -0.146025
3.99706 6.59378 15.27568 -0.716888 0.476026 0.580086
1.40409 9.62180 12.04885 1.014068 -0.706435 1.668476
4.21197 9.19683 13.33692 -0.207731 0.302924 -0.425820
1.24543 13.26458 0.27529 -0.168624 1.144236 -0.979400
4.00591 13.25995 5.88562 -1.332437 -0.473337 -0.262789
1.52956 15.85491 2.12861 -0.362891 0.255096 -0.159032
4.11103 16.17632 4.30152 -0.394862 0.027962 -0.350909
1.48569 12.63319 7.77950 -0.660123 -0.342023 -3.405382
3.62672 12.44395 15.00098 -1.432082 -0.680916 -1.244886
1.20262 16.34151 10.87295 -2.617316 2.399671 2.588527
3.84095 15.28994 12.83118 -0.720897 -0.072691 0.285051
6.88364 1.21102 16.74568 0.756881 -0.805431 0.236378
8.16581 2.78800 6.41060 1.601700 -5.002127 -1.780590
7.01160 3.81484 2.00645 -0.878215 0.443410 -1.169252
10.06225 4.15632 4.24950 0.514658 -0.150881 -0.447386
6.65482 1.48829 8.76970 0.996330 -1.338587 1.516416
9.64633 1.55618 14.56508 0.107871 0.180912 -0.435134
7.19063 3.98400 11.03309 0.151415 -0.597711 0.454184
9.97405 4.17307 12.52991 0.336023 0.313348 0.167406
6.73047 6.66212 0.02229 0.715578 -0.223714 0.569935
9.77767 6.67039 6.79611 2.121276 3.133363 -0.340409
6.05999 9.65092 1.45305 -2.328739 -1.704572 0.449020
10.02406 9.58452 5.20247 0.894680 -0.440714 0.593445
7.09432 6.38467 8.91963 -1.927372 1.798180 1.634127
8.99455 7.03264 14.35345 1.940361 -0.037922 0.715274
6.78079 9.00868 11.19432 2.273167 0.031376 0.543124
9.73773 10.00469 12.46063 0.204753 -0.329270 -0.574786
8.04809 13.04975 15.66240 2.318915 0.837503 -0.720254
10.01656 12.21365 6.75410 0.543203 -0.216707 3.108324
6.38048 16.55815 2.34504 -1.683018 0.332252 -1.276429
7.27881 1.58354 4.11596 -2.046805 0.245553 0.099217
7.09781 13.62101 7.76435 0.352942 -1.862050 1.892210
10.46125 13.16691 13.94542 0.167862 -0.196112 0.136115
6.57464 15.68990 10.39012 0.687446 -0.862142 -0.598613
9.59668 15.92407 12.30416 0.361204 -0.364421 -0.009343
12.48551 1.94904 16.78520 0.781801 1.033866 -1.349551
16.02117 1.44037 6.61966 0.315671 -0.056196 0.274263
12.97586 4.37200 2.17444 -0.650113 -0.496486 -1.650639
15.86438 3.84027 4.27107 1.248102 -0.251044 0.272611
13.43637 1.47384 8.95460 1.441504 0.192461 2.367220
15.24575 1.38232 14.76517 -0.661232 -0.618433 0.049442
12.79735 4.41849 10.67473 -0.592344 0.492361 -0.182821
14.98764 4.45984 13.25711 -2.479477 0.693738 0.149841
13.58326 7.25904 1.11314 0.738325 -0.909942 1.188860
15.95321 6.64365 5.90435 4.268850 0.620229 0.226372
12.95480 8.57522 4.05074 0.191951 4.442049 -2.255078
15.86937 9.80784 4.92631 0.727776 -0.374074 -0.894052
12.47673 7.05034 8.59981 -4.188914 2.320631 2.324812
15.50916 6.68207 15.65629 -0.371291 -0.360714 0.131147
12.18864 9.87381 10.27138 -2.363052 0.423629 -2.902153
16.30884 9.71012 14.27353 2.251795 -1.355174 2.333191
13.00861 13.74369 15.99346 1.362743 0.143989 -1.333633
15.55859 12.87379 6.47761 0.175314 0.568937 -0.092658
14.09719 14.92654 1.84476 0.447062 0.825426 -0.652596
16.04986 15.64190 4.31114 0.075363 -0.239509 -1.029831
12.71763 12.95708 8.66912 -0.824729 0.004279 0.425656
15.96458 12.86030 15.13388 0.158143 -0.338781 0.200185
12.74058 15.72555 10.85519 0.402238 0.514456 0.201468
15.55605 15.38827 12.82009 0.341341 -0.127901 -0.928342
0.33840 16.97256 1.02072 3.852613 0.462574 -0.114730
3.19074 2.99440 5.50740 3.828211 -1.065529 -0.586829
2.26857 2.50997 0.80345 -4.074272 -0.331579 0.854448
4.97427 5.58709 4.98452 -1.444311 -2.746734 2.077884
5.57037 2.97907 3.19050 -1.216699 7.310026 -0.526384
2.81615 0.57617 7.54534 0.174654 4.107872 0.357454
0.40276 2.60449 7.46841 0.034049 -3.923565 0.588141
0.92327 1.10459 10.22119 2.021645 -2.556142 -2.787399
3.98512 2.09391 12.97698 1.370215 1.934101 3.181649
3.04291 3.05661 9.23366 -3.846280 -0.944031 1.422007
4.06664 4.67663 14.77877 3.111886 3.348341 -3.386361
6.49982 4.10841 12.84622 -2.881715 -0.753786 -3.218653
3.81136 4.97981 11.62276 -0.774589 -3.895093 1.423225
2.18666 0.50035 15.29047 1.336470 2.528298 1.925335
16.53075 2.37359 15.99500 0.209129 -3.944232 -0.869945
0.41854 4.96702 0.90764 3.920046 -1.185747 -0.733987
4.82066 12.46568 4.29874 -3.025453 -1.157230 2.241009
4.25371 10.16698 1.98446 3.609809 0.769573 2.678981
2.09037 10.81317 4.21067 1.877487 -0.924582 -3.890404
3.25336 5.10588 7.45403 2.492904 3.301212 0.849400
1.46276 5.48468 9.85371 3.732256 -1.004470 -0.730825
3.09678 7.77714 14.06867 4.650204 -0.004275 1.128706
4.71955 10.70578 14.65005 -3.461442 -0.103802 -2.363820
5.84311 8.25684 12.70473 -3.534165 4.919416 -2.047610
3.28393 9.88715 11.90820 -1.465791 -2.081548 3.558526
2.91138 6.55740 16.80691 -0.225280 -1.743583 -3.893609
0.31098 6.41717 15.15399 -1.762586 -0.562994 4.561082
3.33414 15.05123 5.61043 3.152416 -1.128531 -2.284215
2.44575 14.65832 0.89748 -3.872619 -0.271507 1.303354
5.14393 0.52927 5.29203 -4.353067 -0.996580 1.248240
5.27737 15.27745 3.15610 -0.451961 3.865163 1.069422
2.75103 0.02125 3.16510 0.413693 -3.881473 0.250576
2.36514 12.28138 6.13069 1.948843 2.996317 2.833690
16.84320 13.65209 7.62845 1.082491 -3.334863 -1.790438
3.09738 13.44625 13.37584 2.172265 1.374470 1.677308
4.92020 16.27302 14.18124 -3.663769 1.339977 -1.797827
4.85821 14.87233 11.13508 1.005026 2.147470 1.794331
2.21576 16.42572 12.54489 1.314597 -2.330345 -2.612387
2.05427 11.95566 16.03905 2.235469 3.619530 0.378790
16.69980 14.04213 16.42599 1.645357 -3.960545 -1.204238
6.17056 16.62636 0.52665 1.199945 3.176665 1.944759
9.56960 2.59817 5.25348 -0.756337 2.945680 4.475552
7.90441 2.31055 1.10192 -5.090292 0.360566 -4.341616
10.91138 5.49906 5.58482 -3.816560 -0.943185 0.439967
11.54528 3.33351 3.09793 0.827563 3.612453 0.259832
8.43210 4.95525 3.11919 0.211492 0.200876 0.244067
8.18186 1.42984 7.68486 -3.128105 2.430788 0.135010
5.29362 2.55190 7.90670 -2.242818 -10.092870 3.170038
5.98011 16.75143 8.91366 2.411884 1.441921 2.435540
8.83372 2.86673 13.42320 4.014478 -0.015095 0.474650
7.18211 2.09250 10.55850 -1.123845 2.867066 -2.579078
10.41207 5.74801 13.71939 -2.992082 -0.714664 -1.061357
11.66831 3.31688 11.87494 -1.200592 3.750679 -0.904570
8.97434 4.71091 11.02147 -2.115330 -2.623384 2.853903
8.15191 0.51764 15.38320 0.553659 3.937544 0.907658
6.13552 4.84315 0.50381 2.490135 2.200592 1.334383
8.96362 7.96933 5.66765 3.725571 0.326039 1.329734
6.46063 7.75450 1.65087 -0.195676 1.248841 -3.401192
10.80299 10.47073 6.67813 -2.699437 1.710339 -2.270956
11.26797 9.37696 3.69678 1.118284 -1.145832 3.744938
8.48897 5.58408 7.81370 2.019867 15.922205 7.855482
5.79391 7.01224 7.71873 1.571686 -3.668535 0.017531
6.14919 4.99708 9.86605 4.156591 -0.084008 1.220675
9.69511 8.95363 14.20483 -0.911588 -1.362883 -2.545897
7.89370 7.69725 10.21153 -3.553190 -0.136799 -0.646408
10.88541 11.70036 12.64602 -2.839167 -0.337252 2.377081
10.60113 9.00662 11.05608 0.991614 3.914576 1.705202
7.92038 10.46647 11.86794 1.461639 -3.937760 -0.082038
8.62418 6.65896 16.34341 -2.925495 0.808221 -1.825300
5.69566 7.36204 15.61156 -2.092200 -3.105502 2.206993
6.70678 2.66570 5.42577 4.314348 -2.571115 -1.650617
5.95084 1.16206 3.01564 3.084926 -6.567089 -0.805589
8.21256 12.03132 7.52484 1.076431 3.260890 -0.855106
5.12716 13.11476 7.61412 1.512933 0.622877 -2.595769
9.08519 14.32128 13.26494 4.355397 1.402009 -1.117381
7.57111 14.23730 9.60185 -3.131334 1.628583 -1.693284
10.64574 0.23740 13.46452 -4.014629 0.192531 0.018798
10.75479 15.37931 10.78648 1.601972 1.721461 3.133866
7.80257 16.73565 11.66732 0.816037 -3.551587 -1.216241
9.77642 12.42762 15.47404 -2.107354 2.140643 -3.041629
14.90860 2.59677 5.48997 3.811404 0.307469 -0.274290
13.57843 3.44402 0.50026 -3.143835 -0.846005 1.850662
16.95309 5.11292 5.28254 -3.615693 -0.032023 -0.946457
0.09899 2.80026 3.13308 -0.183581 3.888609 0.042412
14.55325 4.96833 3.28071 -0.708042 -4.039924 -1.094311
14.97034 0.54736 8.07241 -0.824666 3.709054 -1.428416
13.04405 0.66483 10.66645 0.494236 -2.348838 -2.963310
14.61979 2.52123 13.25768 2.076054 1.745581 2.993238
13.78267 3.38523 9.24258 -2.231711 -1.816173 2.365375
14.32276 5.37206 14.80296 3.308724 0.839894 -1.129695
14.16899 5.34933 11.70767 -1.125544 -4.195631 1.317775
13.60532 0.73235 15.68670 1.397373 3.970299 0.063264
10.82417 2.62810 15.85627 0.694682 -3.253342 -1.170425
12.24465 6.00116 1.65999 4.127375 -0.824973 0.533042
16.88692 8.34767 5.73955 -4.065467 0.314207 -1.717411
14.02820 8.51228 2.47902 -3.319439 -2.502670 0.631387
16.59011 11.56643 5.45264 -3.737216 -0.946157 1.428933
16.26067 9.74044 3.08717 2.525400 1.907171 3.227555
13.95579 9.61226 5.33195 1.529485 -1.452242 -3.266974
10.73670 7.61813 8.16268 -0.461154 -3.568961 -3.675939
11.62364 5.77981 9.82067 3.128218 -2.704755 -0.034659
15.01881 8.53907 15.24287 4.066676 -1.105876 -1.487617
12.60490 9.01780 8.59164 -0.839940 0.929792 3.122230
16.92870 11.19743 15.33849 -3.846544 0.299810 -2.395744
0.84259 8.80349 13.65708 -2.176180 3.268222 -1.356824
15.21498 6.41556 0.52360 -2.777556 2.508248 -2.326196
14.83879 14.34392 5.32063 3.513850 -0.612221 0.622061
13.96759 15.20455 16.91072 -1.575864 -2.798698 1.337927
16.95649 0.05436 5.49101 -3.515885 0.036438 0.074240
0.48684 14.73482 3.40218 -0.427862 4.133336 -0.508125
14.99730 16.36506 2.84260 0.299065 -3.499249 0.999115
14.05090 11.92961 7.52151 0.584343 3.712210 0.081870
11.17337 13.55109 7.62325 0.772560 -3.925675 0.187404
11.94507 11.85238 10.14647 2.182700 -1.207190 -3.073159
16.20178 13.57512 13.32536 -1.755709 2.200274 2.858821
13.63924 14.61802 9.42551 -3.523580 -1.045803 1.168137
16.27632 16.78357 14.09220 -3.399116 0.462387 -1.030512
16.35144 15.64122 11.05813 1.872601 0.728150 3.529226
13.54072 15.31535 12.64517 2.486982 0.983987 -3.231198
14.17294 12.38950 15.47973 1.821549 3.635428 0.019777
12.03361 14.28446 14.40050 -1.343591 -3.113332 2.063066
2.77405 4.86974 2.91958 -0.057669 -2.404131 0.405459
0.63854 12.32573 1.86309 0.643360 0.691303 -0.226318
5.25391 2.12160 15.97867 0.623533 -2.293038 -0.575389
6.01786 3.93970 7.17742 -2.614764 5.553669 -0.269979
0.60246 11.30977 11.92916 3.047397 0.357236 -0.186808
4.67760 13.56083 16.07379 -0.476840 -0.462667 -0.129441
2.13776 15.33167 9.62013 -2.090552 5.161558 1.215128
8.74409 10.80573 4.57490 0.497737 -3.481542 1.784848
8.64963 2.42197 3.15411 -0.951024 -2.999987 -0.251389
7.56086 14.93657 6.50172 1.592758 -1.755584 1.436226
11.90764 0.96035 1.27604 0.426279 0.130340 -0.656144
12.57096 6.84052 4.66520 -9.191712 5.527914 -3.070651
13.56160 7.36985 10.08916 1.705216 -0.926824 -0.693963
13.63988 9.58517 11.43362 -2.724799 0.193859 -0.258918
2.01924 3.93731 15.50143 -0.722824 0.584946 0.245550
0.81328 8.56573 10.60491 0.708590 -0.004969 1.556667
8.29643 4.36783 7.21903 2.545963 -3.879125 -1.325860
6.30563 10.14566 16.65802 -2.073211 -4.218859 -1.235855
8.18232 16.17286 2.73191 -0.186664 -1.022945 -2.955735
7.96871 0.01185 4.89908 -0.605899 1.964759 2.181948
4.05549 7.05951 9.69195 -1.399260 -0.417485 -0.140317
1.29496 3.16192 11.80878 1.913844 -0.818349 -1.221221
7.42807 6.81011 13.34621 1.911371 -0.708201 0.984970
4.86087 9.23819 5.08661 -1.121444 -0.210870 0.908609
2.02736 9.37353 1.26488 -1.656898 -1.709874 0.538496
15.51084 6.31636 7.96658 0.460571 -1.271312 0.275190
1.59237 7.89378 7.67082 -0.845502 -1.153173 -0.341133
1.02122 10.77054 8.69864 -1.062175 0.876238 -1.167360
2.83837 13.68921 9.03386 2.757516 -6.932167 -3.338721
7.43248 10.75085 2.64602 -1.532508 -1.847523 -3.058623
7.04450 11.96700 0.19281 2.685395 5.624699 2.505346
9.76669 12.84099 4.73205 4.191344 5.929285 0.601054
8.09668 15.12314 16.16747 1.365320 -0.874841 0.606118
15.14484 13.10818 2.19850 0.272934 0.325970 -0.633120
5.33498 9.81005 9.84920 -0.313336 1.062206 0.788390
7.00569 12.79369 13.81569 -0.828453 -1.794588 -0.333406
12.12147 14.72922 2.61252 -0.703607 2.072508 0.816209
11.72532 1.29917 7.69736 0.676784 0.040488 -1.178447
0.10140 4.74021 13.15525 -3.163928 1.772013 1.775686
14.17288 6.67938 4.84098 14.152304 -0.739026 1.542636
15.29477 10.50399 12.57876 0.099172 0.706501 4.088328
12.78428 8.36082 16.47247 0.337620 0.469670 -0.042720
11.61896 12.89653 0.35662 0.243125 0.239835 0.555993
3.30561 5.41789 2.14898 0.386258 0.118979 -0.504372
1.68641 12.46014 2.12797 1.415597 -0.584002 -0.289265
4.61882 2.42119 16.81494 -0.199855 -0.136449 0.287203
2.22720 5.60203 3.50839 -0.325839 0.140193 0.435081
0.20520 11.68501 1.10482 0.210234 -1.131835 -1.154779
5.58338 3.02194 15.46420 0.134371 0.185022 -0.249210
6.10926 8.98371 4.67457 0.217371 0.352365 -0.541941
2.29704 10.08792 0.16725 -0.276171 0.898275 -0.056773
15.01256 7.44140 8.50695 0.341059 0.608753 -0.686807
2.43885 8.89107 7.40239 0.817808 -0.216065 0.090345
1.99048 10.45753 9.57515 0.676389 0.964429 -0.268956
3.97332 12.99020 9.15331 1.130406 -1.645496 -0.625412
6.92904 11.97330 2.88882 -0.629003 0.056945 0.144910
7.28288 12.53854 1.37087 1.081242 2.465597 0.101599
8.50491 13.23989 4.53951 -0.184173 -0.073890 0.336541
6.99966 15.72384 15.68725 -0.328169 -0.874501 -0.438717
14.41194 12.31349 2.97914 -0.907220 0.255087 0.283298
5.90541 10.03718 8.65876 0.925961 -0.118971 -0.062653
6.91915 13.96244 13.16916 0.291756 0.478725 0.462714
11.94275 13.48258 3.05889 0.669032 -0.322457 -0.087246
10.64089 1.07139 8.44473 0.065421 -0.069955 0.846503
0.36979 5.83657 12.43321 -0.584989 0.371551 -0.210093
13.52169 5.52575 5.09507 3.897978 -2.762584 2.058016
16.00469 10.25042 11.47864 0.384510 -0.496472 0.441138
11.47052 8.13336 16.37795 -0.532745 -0.590977 0.621603
11.70772 11.55996 0.29109 0.419101 -0.333024 -0.763553
6.98416 4.07174 6.75796 -2.292094 0.165192 -0.788683
6.08433 3.76407 8.25063 1.011404 2.396047 0.834324
5.54833 3.08415 6.68522 0.009350 1.864597 -2.929354
16.91079 11.43937 12.74662 0.656379 0.976720 0.146557
1.37444 12.07763 11.98604 0.371772 0.377699 -0.042496
0.07570 11.39903 10.98556 -0.006556 0.417675 -0.332041
5.71981 13.50625 15.74891 -0.448893 0.221715 -0.046346
4.32078 14.58889 15.99915 -0.233270 0.176548 -0.092886
4.60851 13.23047 0.11381 -0.079851 0.036248 0.120570
1.47835 14.57704 9.19574 -2.480396 1.426215 0.612847
2.50535 15.98526 8.82855 0.125546 0.454086 -0.139645
2.98118 14.85008 10.11465 0.369810 2.141178 2.443825
7.85682 10.27124 4.25018 -0.094777 -1.023966 1.501130
8.47682 11.49141 5.37030 -1.102008 -1.232570 0.309556
9.15859 11.37645 3.73912 -0.275199 -1.354544 -0.178349
9.56324 2.40842 3.74411 0.097444 -0.679028 -0.909028
8.81260 1.88662 2.22140 0.782962 -0.306866 0.399144
8.37515 3.44805 2.95524 1.122038 0.110585 0.410315
6.92148 15.52285 7.14988 -1.086864 0.310566 1.018404
7.34607 14.10362 5.83288 -0.543383 -0.934628 -0.085496
6.96643 15.45610 5.75429 -0.524969 0.623397 -0.649644
12.59132 1.13340 2.11277 0.094030 0.007917 0.049168
10.90797 1.28042 1.54843 -0.314461 0.163238 0.080607
11.89926 16.89955 1.02844 -0.057694 -0.283432 -0.181899
13.04428 6.10568 3.99988 -3.644858 -0.526793 -2.781234
12.93899 6.72524 5.69123 -3.499239 0.804242 2.184158
11.49129 6.69398 4.65638 -1.103464 -0.624648 0.292794
14.09270 8.30680 9.95418 0.356813 -0.505959 -0.577124
12.93933 7.42811 10.97900 -0.545048 -0.528223 -0.364716
14.27305 6.55755 10.19566 0.248074 -0.288267 0.320405
13.44296 10.08560 12.39051 -1.371791 -0.199784 -0.584991
13.77526 8.52604 11.60466 0.253312 0.553244 0.926405
14.54160 9.99605 10.99246 -1.090635 -0.225560 -1.530669
2.26055 4.19150 14.46545 -0.575488 -0.219239 0.310165
2.90994 3.57090 16.00621 -0.178513 0.056203 0.044071
1.25083 3.17164 15.51817 -0.601421 0.108393 -0.164536
1.35178 7.61718 10.59505 -0.202605 -0.230248 0.009963
16.74356 8.37633 10.70240 -0.261997 -0.151773 0.018586
1.00669 9.08805 9.66663 -0.291597 -0.883560 0.358880
7.89616 5.14910 6.55286 -0.917543 -1.406359 -4.242798
7.71927 4.33868 8.15040 -0.877433 -3.382721 1.247856
9.36052 4.56559 7.43228 3.176098 -3.506327 -1.448429
5.70909 11.04547 16.44183 -0.878283 -1.702144 -0.825376
7.35838 10.35459 16.47541 0.275750 -1.716499 -0.653871
5.97447 9.33409 16.01611 -0.261274 -0.524481 -0.349697
8.71742 15.96318 1.80507 0.033444 -0.228938 -0.448671
8.64338 0.02433 3.22338 0.248441 -0.450411 -1.274928
8.23478 15.30224 3.38416 0.438244 -0.271714 -0.350077
9.02902 16.92835 4.67009 0.188719 -0.171838 0.879103
7.43637 16.14853 4.50133 -0.031391 0.506024 0.628140
7.83452 0.05919 5.97826 0.172227 0.260086 0.106209
4.83087 6.30853 9.81352 -0.277572 -0.025851 0.359674
4.46385 7.92010 9.16606 -0.341229 -0.228226 -0.015857
3.68602 7.36346 10.67483 -0.033086 0.061921 0.137974
1.43190 2.09416 11.64569 0.392660 0.001895 0.026073
1.55743 3.39773 12.84455 0.506819 -0.622377 -0.458895
0.25562 3.42909 11.62391 0.334549 -0.620705 -0.676801
6.56168 6.89555 14.00646 0.519310 -0.094488 -0.112813
7.38884 7.57350 12.56816 1.098462 -0.653324 0.342239
7.43623 5.83258 12.87997 0.165088 -0.200609 0.024282
-----------------------------------------------------------------------------------
total drift: 0.034928 0.015344 -0.066671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.2476674064 eV
energy without entropy= -1798.1791284634 energy(sigma->0) = -1798.22482109
d Force = 0.8983805E-02[ 0.895E-02, 0.902E-02] d Energy = 0.8989630E-02-0.583E-05
d Force =-0.1024902E+00[-0.103E+00,-0.102E+00] d Ewald =-0.1024900E+00-0.195E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 26 -------------------------------------------
--------------------------------------------
Iteration 26( 1) number of electron 1312.0000285 magnetization
--------------------------------------------
Iteration 26( 2) number of electron 1312.0000285 magnetization
--------------------------------------------
Iteration 26( 3) number of electron 1312.0000285 magnetization
--------------------------------------------
Iteration 26( 4) number of electron 1312.0000285 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.1739262 -503.7471854 -538.3568506 -6.3853263 -3.5855514 41.5629816
in kB -172.5687906 -164.2768818 -175.5634320 -2.0823173 -1.1692834 13.5540946
external PRESSURE = -170.8030348 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.71 kB
total pressure = -168.09 kB
Total+kin. -169.702 -161.745 -172.820 -2.209 -1.017 13.477
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12301 1.34677 16.78354 0.220414 -0.763185 0.051031
4.14047 1.63381 6.54753 -2.382012 -0.996384 -1.517100
1.38262 3.75029 1.97385 -1.261237 -0.295701 -0.775629
4.16026 4.05708 4.13975 0.749644 0.490773 1.229528
1.77563 1.76743 8.61217 0.028635 0.977497 0.085932
4.09431 1.03243 14.66262 -1.001626 -0.753270 -1.367774
2.40340 4.13440 10.64727 0.642964 0.746296 -1.475835
4.58463 3.98284 13.03812 0.210100 -0.103361 -0.472203
1.39486 5.48105 16.38259 -1.152686 1.157415 0.844070
4.99368 5.44800 6.84747 -2.358083 1.208292 -1.037028
0.98019 10.59608 2.66132 -0.676272 -0.163125 2.109418
3.99248 10.73218 3.83742 -1.074512 1.033256 -1.744821
2.62896 6.34252 8.69261 0.745315 -2.195159 -0.146052
3.99707 6.59380 15.27567 -0.717400 0.474543 0.579803
1.40403 9.62178 12.04880 1.014864 -0.705980 1.668955
4.21198 9.19679 13.33696 -0.208425 0.303338 -0.427417
1.24540 13.26456 0.27528 -0.168581 1.144476 -0.979329
4.00595 13.25994 5.88560 -1.332894 -0.473535 -0.262930
1.52953 15.85490 2.12859 -0.362471 0.254968 -0.158735
4.11095 16.17630 4.30151 -0.394466 0.028185 -0.351100
1.48572 12.63319 7.77946 -0.661893 -0.341960 -3.405169
3.62677 12.44398 15.00098 -1.433415 -0.681902 -1.246079
1.20265 16.34149 10.87294 -2.619039 2.399717 2.590024
3.84089 15.28999 12.83121 -0.720282 -0.072902 0.284819
6.88358 1.21104 16.74569 0.757558 -0.805887 0.235939
8.16580 2.78799 6.41056 1.603505 -5.001742 -1.778472
7.01161 3.81481 2.00643 -0.876706 0.443377 -1.168131
10.06220 4.15632 4.24948 0.515352 -0.149791 -0.447429
6.65477 1.48829 8.76973 0.996757 -1.337993 1.515516
9.64630 1.55621 14.56508 0.107094 0.180079 -0.435254
7.19062 3.98401 11.03310 0.151180 -0.598149 0.454278
9.97409 4.17306 12.52990 0.335904 0.313249 0.166819
6.73047 6.66213 0.02229 0.715256 -0.224359 0.570514
9.77765 6.67042 6.79611 2.120230 3.132080 -0.340430
6.05998 9.65091 1.45308 -2.327031 -1.702951 0.448642
10.02404 9.58452 5.20252 0.895005 -0.440275 0.591686
7.09432 6.38467 8.91969 -1.927690 1.796243 1.632547
8.99449 7.03262 14.35348 1.941052 -0.038122 0.715747
6.78079 9.00867 11.19430 2.272436 0.031598 0.543416
9.73775 10.00466 12.46058 0.204563 -0.329344 -0.574510
8.04808 13.04974 15.66245 2.318767 0.839037 -0.719645
10.01656 12.21367 6.75418 0.542610 -0.217030 3.105702
6.38046 16.55815 2.34505 -1.682554 0.332889 -1.276791
7.27883 1.58356 4.11597 -2.046838 0.243859 0.098793
7.09778 13.62095 7.76436 0.352590 -1.861735 1.892032
10.46128 13.16695 13.94537 0.167140 -0.196088 0.137116
6.57467 15.68994 10.39011 0.687516 -0.861929 -0.597581
9.59665 15.92404 12.30418 0.361486 -0.363926 -0.009755
12.48550 1.94904 16.78517 0.782769 1.033990 -1.349871
16.02120 1.44035 6.61964 0.315011 -0.056294 0.274444
12.97583 4.37198 2.17442 -0.650651 -0.496313 -1.649876
15.86437 3.84026 4.27109 1.247362 -0.252430 0.272246
13.43639 1.47382 8.95455 1.440585 0.192492 2.367188
15.24575 1.38231 14.76512 -0.661064 -0.617760 0.049286
12.79735 4.41853 10.67472 -0.592470 0.491568 -0.183717
14.98763 4.45982 13.25712 -2.477826 0.694356 0.150237
13.58332 7.25906 1.11316 0.737769 -0.909709 1.188753
15.95322 6.64370 5.90438 4.272520 0.623068 0.232484
12.95481 8.57524 4.05081 0.187742 4.445765 -2.259758
15.86942 9.80780 4.92633 0.727152 -0.373450 -0.894721
12.47668 7.05037 8.59979 -4.188216 2.321168 2.326894
15.50918 6.68208 15.65626 -0.371425 -0.360539 0.131702
12.18864 9.87382 10.27137 -2.361672 0.422630 -2.902323
16.30887 9.71011 14.27350 2.251171 -1.354411 2.332229
13.00861 13.74368 15.99345 1.362649 0.143774 -1.333222
15.55860 12.87376 6.47760 0.175863 0.569154 -0.092071
14.09723 14.92652 1.84473 0.446544 0.825540 -0.652294
16.04988 15.64189 4.31119 0.075567 -0.239580 -1.030115
12.71760 12.95709 8.66916 -0.823213 0.004579 0.425462
15.96455 12.86029 15.13386 0.159251 -0.339152 0.200228
12.74060 15.72553 10.85519 0.402190 0.515221 0.201721
15.55605 15.38828 12.82011 0.341262 -0.127538 -0.929010
0.33838 16.97256 1.02076 3.852890 0.462280 -0.114864
3.19076 2.99446 5.50744 3.828101 -1.065613 -0.586786
2.26853 2.50996 0.80339 -4.074235 -0.331944 0.854281
4.97427 5.58702 4.98452 -1.444505 -2.746873 2.077503
5.57031 2.97908 3.19055 -1.218668 7.309893 -0.524552
2.81617 0.57616 7.54533 0.174850 4.108041 0.357372
0.40277 2.60444 7.46848 0.034430 -3.923513 0.588277
0.92322 1.10457 10.22120 2.022075 -2.556631 -2.787256
3.98511 2.09389 12.97698 1.369819 1.934351 3.181617
3.04292 3.05660 9.23367 -3.846559 -0.944048 1.422056
4.06662 4.67672 14.77878 3.111740 3.348480 -3.386084
6.49978 4.10841 12.84621 -2.881843 -0.753504 -3.218960
3.81132 4.97984 11.62279 -0.774534 -3.895066 1.423131
2.18667 0.50031 15.29043 1.336703 2.528154 1.925265
16.53083 2.37360 15.99496 0.209079 -3.944507 -0.869905
0.41856 4.96703 0.90766 3.919633 -1.185715 -0.733641
4.82066 12.46574 4.29878 -3.025478 -1.156975 2.241371
4.25365 10.16703 1.98449 3.610030 0.769596 2.678765
2.09037 10.81319 4.21066 1.877599 -0.924468 -3.890138
3.25333 5.10589 7.45401 2.493284 3.300991 0.849263
1.46276 5.48470 9.85374 3.732933 -1.005152 -0.730734
3.09679 7.77717 14.06864 4.650877 -0.004064 1.128852
4.71959 10.70584 14.65010 -3.461535 -0.103353 -2.363798
5.84308 8.25690 12.70467 -3.532569 4.918324 -2.046927
3.28394 9.88718 11.90818 -1.465884 -2.082277 3.559428
2.91137 6.55735 16.80687 -0.224874 -1.742867 -3.892799
0.31100 6.41716 15.15405 -1.762717 -0.562738 4.561562
3.33417 15.05129 5.61043 3.152171 -1.128287 -2.284515
2.44580 14.65825 0.89748 -3.872870 -0.271148 1.303258
5.14391 0.52936 5.29202 -4.353065 -0.996237 1.248345
5.27739 15.27746 3.15605 -0.451897 3.865637 1.069390
2.75105 0.02120 3.16501 0.413550 -3.881423 0.250739
2.36510 12.28138 6.13069 1.949261 2.996444 2.833693
16.84317 13.65206 7.62846 1.082136 -3.334798 -1.791084
3.09736 13.44628 13.37583 2.172458 1.374582 1.677588
4.92023 16.27308 14.18120 -3.664338 1.339759 -1.797785
4.85824 14.87232 11.13513 1.004968 2.147740 1.794305
2.21574 16.42571 12.54485 1.314730 -2.330396 -2.612384
2.05428 11.95564 16.03908 2.235474 3.619509 0.378816
16.69984 14.04212 16.42600 1.644964 -3.960431 -1.204382
6.17057 16.62640 0.52659 1.199765 3.176436 1.945180
9.56955 2.59815 5.25354 -0.756936 2.944837 4.475431
7.90442 2.31057 1.10188 -5.090222 0.360254 -4.341698
10.91138 5.49906 5.58477 -3.815829 -0.940926 0.440341
11.54526 3.33350 3.09792 0.828944 3.612055 0.258387
8.43212 4.95525 3.11922 0.211343 0.198367 0.243895
8.18190 1.42988 7.68494 -3.128742 2.431000 0.134494
5.29365 2.55187 7.90671 -2.243039 -10.095667 3.170451
5.98014 16.75154 8.91362 2.411869 1.441273 2.436106
8.83368 2.86676 13.42325 4.015258 -0.015172 0.474992
7.18210 2.09249 10.55852 -1.124325 2.867141 -2.579500
10.41209 5.74803 13.71939 -2.992246 -0.714794 -1.061408
11.66835 3.31688 11.87495 -1.200880 3.750862 -0.904062
8.97434 4.71089 11.02143 -2.115246 -2.622754 2.853997
8.15194 0.51766 15.38319 0.554027 3.937653 0.907377
6.13552 4.84312 0.50382 2.489713 2.201419 1.333207
8.96354 7.96929 5.66766 3.725541 0.325905 1.330294
6.46064 7.75452 1.65089 -0.195841 1.248416 -3.401108
10.80300 10.47074 6.67808 -2.699364 1.710363 -2.270031
11.26795 9.37696 3.69670 1.117893 -1.145347 3.745528
8.48888 5.58403 7.81371 2.018146 15.918204 7.855870
5.79389 7.01220 7.71875 1.571808 -3.667962 0.017786
6.14911 4.99710 9.86609 4.157148 -0.083817 1.220604
9.69510 8.95360 14.20489 -0.911724 -1.362709 -2.545982
7.89371 7.69727 10.21155 -3.553265 -0.136773 -0.646344
10.88547 11.70037 12.64603 -2.839152 -0.336973 2.376869
10.60110 9.00662 11.05604 0.990981 3.914484 1.705437
7.92036 10.46645 11.86788 1.461700 -3.937332 -0.082235
8.62423 6.65893 16.34338 -2.925473 0.808216 -1.825858
5.69567 7.36202 15.61151 -2.092231 -3.104971 2.207053
6.70682 2.66573 5.42581 4.314164 -2.572072 -1.652321
5.95088 1.16199 3.01558 3.085283 -6.565833 -0.805240
8.21261 12.03123 7.52479 1.076766 3.261341 -0.854297
5.12713 13.11477 7.61412 1.513074 0.622721 -2.595271
9.08518 14.32137 13.26495 4.355875 1.401827 -1.117621
7.57112 14.23726 9.60195 -3.131185 1.628570 -1.693553
10.64576 0.23742 13.46449 -4.014811 0.192514 0.019078
10.75479 15.37925 10.78656 1.601623 1.721005 3.133983
7.80254 16.73564 11.66733 0.815943 -3.551774 -1.216352
9.77637 12.42765 15.47400 -2.106401 2.140222 -3.040905
14.90865 2.59673 5.48996 3.811475 0.307086 -0.274310
13.57842 3.44397 0.50021 -3.144177 -0.846161 1.850248
16.95310 5.11288 5.28257 -3.617630 -0.029380 -0.946435
0.09908 2.80020 3.13315 -0.183319 3.888576 0.041835
14.55325 4.96826 3.28069 -0.707916 -4.039866 -1.094313
14.97034 0.54730 8.07236 -0.824298 3.708924 -1.428530
13.04403 0.66481 10.66643 0.494320 -2.349230 -2.962982
14.61980 2.52125 13.25777 2.075946 1.745180 2.992991
13.78261 3.38527 9.24250 -2.230953 -1.815929 2.365408
14.32280 5.37205 14.80300 3.308510 0.839717 -1.129950
14.16903 5.34938 11.70765 -1.125514 -4.195937 1.318160
13.60523 0.73243 15.68669 1.397168 3.969624 0.063251
10.82419 2.62810 15.85633 0.695003 -3.253195 -1.170280
12.24461 6.00119 1.66003 4.127296 -0.825754 0.532734
16.88690 8.34762 5.73957 -4.064728 0.313991 -1.717352
14.02816 8.51238 2.47905 -3.318721 -2.502697 0.630844
16.59007 11.56650 5.45263 -3.737210 -0.946231 1.429075
16.26062 9.74044 3.08720 2.525542 1.907244 3.227432
13.95581 9.61221 5.33198 1.529896 -1.453237 -3.266564
10.73666 7.61812 8.16271 -0.461125 -3.568899 -3.675815
11.62364 5.77977 9.82067 3.128181 -2.704324 -0.034566
15.01884 8.53910 15.24288 4.066785 -1.105846 -1.487746
12.60491 9.01780 8.59161 -0.840049 0.929699 3.122462
16.92868 11.19745 15.33852 -3.846270 0.300038 -2.395458
0.84263 8.80347 13.65706 -2.176326 3.268584 -1.356926
15.21494 6.41556 0.52356 -2.776767 2.507820 -2.325460
14.83878 14.34389 5.32063 3.513781 -0.611821 0.621778
13.96759 15.20454 16.91082 -1.575701 -2.798389 1.337714
16.95649 0.05438 5.49101 -3.515856 0.036186 0.074219
0.48684 14.73486 3.40222 -0.427907 4.132932 -0.508037
14.99733 16.36500 2.84256 0.298504 -3.498905 0.998939
14.05084 11.92964 7.52153 0.583856 3.712241 0.081923
11.17336 13.55109 7.62323 0.771989 -3.925425 0.187678
11.94514 11.85242 10.14654 2.181958 -1.207053 -3.073056
16.20180 13.57516 13.32539 -1.755979 2.200273 2.858875
13.63919 14.61801 9.42547 -3.523779 -1.045976 1.168002
16.27628 16.78360 14.09213 -3.399065 0.462474 -1.030199
16.35140 15.64129 11.05810 1.872731 0.728141 3.529300
13.54071 15.31540 12.64513 2.486753 0.983581 -3.230693
14.17292 12.38950 15.47974 1.821193 3.635553 0.019682
12.03358 14.28447 14.40049 -1.343624 -3.113552 2.063061
2.77411 4.86973 2.91961 -0.059392 -2.407733 0.405463
0.63865 12.32575 1.86309 0.641987 0.692516 -0.224748
5.25392 2.12157 15.97868 0.620361 -2.293829 -0.571971
6.01790 3.93982 7.17737 -2.615456 5.551562 -0.274231
0.60251 11.30978 11.92916 3.056806 0.356239 -0.190069
4.67755 13.56082 16.07370 -0.471228 -0.459319 -0.127735
2.13775 15.33171 9.62014 -2.083559 5.158357 1.209464
8.74413 10.80567 4.57493 0.499423 -3.485200 1.776624
8.64967 2.42192 3.15404 -0.947964 -3.001346 -0.251178
7.56086 14.93654 6.50170 1.596473 -1.761332 1.429633
11.90768 0.96036 1.27603 0.436095 0.128652 -0.655303
12.57088 6.84043 4.66517 -9.173046 5.528583 -3.072887
13.56160 7.36983 10.08922 1.695962 -0.928134 -0.693535
13.63989 9.58513 11.43359 -2.733682 0.203449 -0.250447
2.01924 3.93728 15.50135 -0.722172 0.590448 0.244737
0.81322 8.56574 10.60494 0.711477 -0.005342 1.551918
8.29648 4.36784 7.21904 2.550858 -3.874722 -1.327260
6.30567 10.14561 16.65802 -2.080320 -4.210105 -1.237436
8.18232 16.17293 2.73192 -0.186342 -1.023426 -2.958052
7.96871 0.01173 4.89914 -0.612201 1.965613 2.178290
4.05554 7.05948 9.69200 -1.403170 -0.414405 -0.141492
1.29504 3.16198 11.80872 1.915287 -0.821415 -1.216321
7.42800 6.81005 13.34623 1.909593 -0.696892 0.987903
4.86094 9.23820 5.08656 -1.125642 -0.210005 0.910484
2.02740 9.37350 1.26496 -1.657370 -1.709556 0.538810
15.51082 6.31633 7.96659 0.458407 -1.266230 0.278144
1.59237 7.89378 7.67081 -0.846174 -1.154374 -0.340587
1.02120 10.77052 8.69862 -1.056860 0.876003 -1.163182
2.83843 13.68921 9.03384 2.753498 -6.922030 -3.335594
7.43249 10.75088 2.64602 -1.535880 -1.842712 -3.057298
7.04450 11.96701 0.19278 2.684159 5.621684 2.499010
9.76669 12.84098 4.73208 4.193700 5.931696 0.602493
8.09666 15.12319 16.16747 1.365775 -0.875556 0.605588
15.14481 13.10818 2.19842 0.277315 0.329800 -0.637545
5.33493 9.81003 9.84922 -0.312947 1.062353 0.787927
7.00573 12.79367 13.81572 -0.828217 -1.798076 -0.332498
12.12144 14.72923 2.61248 -0.703109 2.074105 0.815751
11.72532 1.29923 7.69735 0.678502 0.040742 -1.180013
0.10139 4.74026 13.15528 -3.164990 1.770929 1.775404
14.17290 6.67937 4.84099 14.138268 -0.742217 1.535935
15.29482 10.50399 12.57877 0.097755 0.707353 4.095347
12.78429 8.36078 16.47248 0.343204 0.471006 -0.042699
11.61901 12.89655 0.35661 0.242758 0.240352 0.555673
3.30530 5.41805 2.14903 0.389240 0.120379 -0.507383
1.68645 12.46014 2.12786 1.418683 -0.584083 -0.288356
4.61883 2.42109 16.81511 -0.198016 -0.137022 0.284252
2.22717 5.60191 3.50827 -0.327843 0.142307 0.437970
0.20570 11.68485 1.10490 0.208859 -1.134135 -1.158086
5.58327 3.02187 15.46419 0.134950 0.186892 -0.249812
6.10912 8.98368 4.67447 0.221589 0.351596 -0.543480
2.29685 10.08799 0.16737 -0.275844 0.898414 -0.057675
15.01258 7.44162 8.50713 0.343458 0.603372 -0.689334
2.43881 8.89102 7.40243 0.818914 -0.214635 0.090009
1.99076 10.45759 9.57516 0.672006 0.965272 -0.272538
3.97336 12.99010 9.15318 1.131695 -1.643630 -0.623857
6.92904 11.97357 2.88870 -0.627021 0.052557 0.143570
7.28277 12.53843 1.37064 1.082382 2.468448 0.107227
8.50498 13.23985 4.53945 -0.185298 -0.073657 0.336436
6.99956 15.72365 15.68726 -0.328366 -0.873838 -0.438797
14.41223 12.31348 2.97891 -0.911311 0.251138 0.287553
5.90525 10.03723 8.65872 0.925810 -0.119087 -0.062178
6.91877 13.96214 13.16902 0.291872 0.482010 0.461367
11.94275 13.48265 3.05881 0.668752 -0.324117 -0.086533
10.64095 1.07108 8.44456 0.063836 -0.070590 0.847845
0.36953 5.83662 12.43321 -0.584785 0.371878 -0.210200
13.52161 5.52588 5.09517 3.897237 -2.765709 2.057759
16.00467 10.25054 11.47886 0.387124 -0.497611 0.436683
11.47079 8.13314 16.37776 -0.538100 -0.592081 0.621276
11.70793 11.56003 0.29101 0.419117 -0.333590 -0.763493
6.98416 4.07165 6.75775 -2.292515 0.166412 -0.787384
6.08392 3.76416 8.25053 1.012346 2.396334 0.835720
5.54835 3.08422 6.68516 0.009557 1.866509 -2.926931
16.91134 11.43949 12.74651 0.648361 0.977564 0.155374
1.37456 12.07758 11.98592 0.372524 0.377432 -0.042885
0.07569 11.39920 10.98582 -0.008980 0.417740 -0.336989
5.72000 13.50631 15.74892 -0.455527 0.222464 -0.044973
4.32063 14.58899 15.99942 -0.231720 0.172759 -0.093296
4.60854 13.23031 0.11373 -0.079814 0.036594 0.119014
1.47853 14.57709 9.19568 -2.484344 1.423372 0.610587
2.50545 15.98545 8.82863 0.124594 0.452237 -0.138458
2.98118 14.85032 10.11483 0.372680 2.137093 2.443076
7.85681 10.27138 4.25032 -0.094423 -1.025213 1.501174
8.47691 11.49128 5.37002 -1.103245 -1.227208 0.316698
9.15867 11.37667 3.73922 -0.276541 -1.358157 -0.176397
9.56327 2.40834 3.74426 0.095499 -0.680219 -0.910333
8.81257 1.88635 2.22130 0.782561 -0.303571 0.402318
8.37546 3.44816 2.95555 1.119147 0.111744 0.407293
6.92164 15.52268 7.14967 -1.091639 0.315668 1.024277
7.34613 14.10343 5.83297 -0.542552 -0.933069 -0.084888
6.96639 15.45606 5.75424 -0.524506 0.622008 -0.649232
12.59154 1.13338 2.11281 0.090482 0.007227 0.045533
10.90822 1.28058 1.54818 -0.321261 0.164879 0.083562
11.89927 16.89955 1.02840 -0.057993 -0.283127 -0.181727
13.04444 6.10549 3.99988 -3.646965 -0.526933 -2.781162
12.93894 6.72544 5.69126 -3.496869 0.801774 2.188186
11.49115 6.69400 4.65652 -1.106058 -0.625563 0.295298
14.09257 8.30661 9.95428 0.360520 -0.499450 -0.578177
12.93923 7.42815 10.97899 -0.544828 -0.527944 -0.364707
14.27281 6.55757 10.19576 0.252309 -0.292577 0.320694
13.44280 10.08570 12.39072 -1.369151 -0.204156 -0.593670
13.77550 8.52629 11.60475 0.253137 0.545585 0.927031
14.54144 9.99605 10.99260 -1.085901 -0.222656 -1.532756
2.26050 4.19168 14.46538 -0.575280 -0.220096 0.311523
2.90982 3.57101 16.00628 -0.175838 0.055121 0.044275
1.25095 3.17169 15.51813 -0.604635 0.105277 -0.164771
1.35189 7.61725 10.59466 -0.203530 -0.229646 0.011796
16.74355 8.37621 10.70229 -0.262628 -0.151880 0.018620
1.00678 9.08801 9.66655 -0.292852 -0.883459 0.361373
7.89597 5.14910 6.55275 -0.915341 -1.408678 -4.239115
7.71918 4.33833 8.15032 -0.875523 -3.380478 1.247283
9.36089 4.56569 7.43213 3.167448 -3.505486 -1.449480
5.70873 11.04557 16.44162 -0.870051 -1.710633 -0.822348
7.35835 10.35463 16.47524 0.274791 -1.716833 -0.654146
5.97436 9.33393 16.01642 -0.261612 -0.525647 -0.350804
8.71748 15.96326 1.80512 0.033069 -0.229241 -0.448897
8.64356 0.02425 3.22333 0.248357 -0.448444 -1.273110
8.23471 15.30233 3.38409 0.438635 -0.273604 -0.348834
9.02891 16.92830 4.67027 0.192965 -0.172852 0.877669
7.43619 16.14848 4.50126 -0.029838 0.507834 0.629317
7.83438 0.05916 5.97821 0.171918 0.259918 0.109330
4.83086 6.30863 9.81352 -0.274445 -0.029427 0.360318
4.46384 7.91991 9.16581 -0.341444 -0.227503 -0.014367
3.68592 7.36334 10.67488 -0.032151 0.062745 0.137125
1.43183 2.09413 11.64585 0.392578 0.003514 0.024901
1.55779 3.39753 12.84460 0.504198 -0.621187 -0.462420
0.25577 3.42927 11.62392 0.333998 -0.620749 -0.676321
6.56166 6.89559 14.00674 0.521755 -0.093842 -0.116709
7.38916 7.57325 12.56781 1.096667 -0.654666 0.345555
7.43614 5.83279 12.88009 0.164958 -0.210062 0.020971
-----------------------------------------------------------------------------------
total drift: 0.034737 0.017047 -0.065831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.2570178814 eV
energy without entropy= -1798.1884694334 energy(sigma->0) = -1798.23416840
d Force = 0.9352421E-02[ 0.931E-02, 0.939E-02] d Energy = 0.9350475E-02 0.195E-05
d Force =-0.1016999E+00[-0.102E+00,-0.102E+00] d Ewald =-0.1017000E+00 0.857E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 27 -------------------------------------------
--------------------------------------------
Iteration 27( 1) number of electron 1312.0000284 magnetization
--------------------------------------------
Iteration 27( 2) number of electron 1312.0000284 magnetization
--------------------------------------------
Iteration 27( 3) number of electron 1312.0000284 magnetization
--------------------------------------------
Iteration 27( 4) number of electron 1312.0000284 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.1626097 -503.7393550 -538.3565473 -6.3750743 -3.5891089 41.5131963
in kB -172.5651002 -164.2743283 -175.5633331 -2.0789740 -1.1704435 13.5378592
external PRESSURE = -170.8009205 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.72 kB
total pressure = -168.08 kB
Total+kin. -169.697 -161.738 -172.819 -2.207 -1.018 13.461
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12302 1.34671 16.78355 0.220153 -0.762461 0.050921
4.14044 1.63381 6.54755 -2.381234 -0.996173 -1.516785
1.38259 3.75026 1.97385 -1.260688 -0.295767 -0.775096
4.16024 4.05709 4.13972 0.750527 0.491071 1.230464
1.77563 1.76743 8.61222 0.027953 0.977450 0.085612
4.09426 1.03243 14.66263 -1.001315 -0.753330 -1.367780
2.40340 4.13435 10.64727 0.644117 0.748243 -1.477340
4.58456 3.98286 13.03807 0.210865 -0.103115 -0.471886
1.39488 5.48104 16.38263 -1.152875 1.156826 0.843024
4.99371 5.44797 6.84744 -2.359281 1.209749 -1.037542
0.98018 10.59610 2.66131 -0.675871 -0.162829 2.110544
3.99250 10.73219 3.83744 -1.075085 1.033129 -1.745556
2.62898 6.34258 8.69262 0.745451 -2.196990 -0.145860
3.99709 6.59383 15.27566 -0.717757 0.473419 0.579290
1.40397 9.62175 12.04876 1.016123 -0.706149 1.669776
4.21199 9.19676 13.33699 -0.208916 0.303641 -0.428827
1.24537 13.26455 0.27527 -0.168954 1.145249 -0.980203
4.00599 13.25993 5.88557 -1.333337 -0.473715 -0.262670
1.52950 15.85490 2.12856 -0.362279 0.254713 -0.158225
4.11088 16.17628 4.30150 -0.394073 0.028656 -0.351299
1.48574 12.63319 7.77943 -0.661851 -0.341973 -3.404549
3.62682 12.44402 15.00099 -1.434339 -0.683012 -1.247182
1.20268 16.34148 10.87293 -2.620817 2.400257 2.590098
3.84083 15.29005 12.83123 -0.719695 -0.073314 0.284705
6.88352 1.21105 16.74570 0.757823 -0.806545 0.235379
8.16580 2.78798 6.41053 1.605013 -5.001094 -1.775844
7.01161 3.81479 2.00641 -0.874940 0.442559 -1.166901
10.06216 4.15633 4.24946 0.515868 -0.149526 -0.446594
6.65472 1.48828 8.76977 0.997765 -1.337489 1.514576
9.64626 1.55625 14.56508 0.106726 0.179059 -0.435806
7.19061 3.98402 11.03311 0.150807 -0.598518 0.454264
9.97412 4.17306 12.52989 0.335986 0.313421 0.166454
6.73047 6.66213 0.02229 0.715884 -0.223902 0.570985
9.77764 6.67046 6.79610 2.118844 3.130669 -0.340154
6.05996 9.65090 1.45311 -2.326648 -1.702755 0.448290
10.02401 9.58452 5.20257 0.896586 -0.441264 0.590181
7.09433 6.38468 8.91975 -1.927952 1.794531 1.631054
8.99444 7.03261 14.35350 1.941756 -0.037780 0.716366
6.78078 9.00866 11.19429 2.272023 0.032002 0.544113
9.73778 10.00462 12.46054 0.204730 -0.328486 -0.573472
8.04808 13.04973 15.66250 2.322149 0.839484 -0.721521
10.01655 12.21369 6.75427 0.542177 -0.217040 3.104188
6.38045 16.55815 2.34505 -1.682166 0.333431 -1.277162
7.27885 1.58359 4.11598 -2.046106 0.242093 0.098805
7.09776 13.62089 7.76436 0.351914 -1.861294 1.891772
10.46131 13.16699 13.94532 0.167834 -0.195815 0.139592
6.57470 15.68998 10.39011 0.687823 -0.861743 -0.596242
9.59662 15.92401 12.30421 0.362240 -0.364708 -0.009734
12.48550 1.94903 16.78515 0.783638 1.033656 -1.349985
16.02124 1.44033 6.61961 0.314297 -0.057011 0.275145
12.97580 4.37196 2.17440 -0.650828 -0.494922 -1.649748
15.86436 3.84026 4.27111 1.248545 -0.251124 0.274305
13.43641 1.47380 8.95451 1.438997 0.192061 2.366689
15.24575 1.38231 14.76508 -0.660902 -0.617490 0.048925
12.79735 4.41858 10.67472 -0.592676 0.490537 -0.185057
14.98762 4.45980 13.25712 -2.478488 0.694257 0.150548
13.58337 7.25909 1.11318 0.736600 -0.908831 1.187728
15.95324 6.64375 5.90441 4.266303 0.617861 0.223426
12.95483 8.57526 4.05088 0.191069 4.437047 -2.256369
15.86946 9.80775 4.92635 0.725805 -0.373654 -0.895135
12.47663 7.05041 8.59976 -4.186192 2.320334 2.326696
15.50920 6.68209 15.65623 -0.372241 -0.360006 0.132644
12.18865 9.87383 10.27136 -2.362147 0.422580 -2.902161
16.30891 9.71010 14.27346 2.251241 -1.354850 2.333665
13.00861 13.74367 15.99343 1.360476 0.142509 -1.330907
15.55861 12.87373 6.47759 0.176089 0.570184 -0.092116
14.09726 14.92651 1.84470 0.443690 0.825386 -0.652364
16.04991 15.64188 4.31124 0.074763 -0.239280 -1.031332
12.71756 12.95710 8.66919 -0.821938 0.005504 0.425572
15.96451 12.86027 15.13385 0.158271 -0.339286 0.200925
12.74062 15.72552 10.85518 0.401836 0.516449 0.202214
15.55605 15.38828 12.82012 0.340900 -0.127597 -0.929723
0.33836 16.97256 1.02080 3.853069 0.462222 -0.115210
3.19078 2.99452 5.50747 3.827746 -1.065835 -0.587060
2.26849 2.50994 0.80333 -4.073929 -0.332216 0.854238
4.97427 5.58695 4.98453 -1.444480 -2.746012 2.076488
5.57024 2.97910 3.19059 -1.217381 7.307777 -0.525515
2.81618 0.57615 7.54531 0.175064 4.108611 0.357054
0.40278 2.60440 7.46854 0.034774 -3.922898 0.587860
0.92317 1.10456 10.22121 2.022646 -2.555920 -2.787027
3.98511 2.09388 12.97699 1.369567 1.934660 3.181640
3.04293 3.05659 9.23369 -3.846171 -0.943963 1.421823
4.06661 4.67681 14.77879 3.111710 3.348756 -3.385784
6.49975 4.10841 12.84621 -2.881641 -0.753266 -3.218795
3.81127 4.97987 11.62282 -0.774353 -3.895675 1.423210
2.18669 0.50028 15.29039 1.336924 2.528225 1.925459
16.53091 2.37361 15.99493 0.208852 -3.944840 -0.869549
0.41858 4.96704 0.90768 3.919876 -1.185888 -0.733232
4.82065 12.46579 4.29882 -3.025352 -1.156820 2.241547
4.25358 10.16708 1.98453 3.610495 0.769719 2.679165
2.09037 10.81320 4.21065 1.877576 -0.924643 -3.890001
3.25330 5.10591 7.45400 2.493710 3.300982 0.849211
1.46275 5.48472 9.85377 3.732349 -1.005179 -0.730769
3.09680 7.77719 14.06861 4.651085 -0.004105 1.129342
4.71962 10.70590 14.65016 -3.461782 -0.102972 -2.363532
5.84305 8.25697 12.70460 -3.530764 4.916891 -2.046049
3.28395 9.88721 11.90816 -1.465877 -2.082585 3.559226
2.91135 6.55731 16.80682 -0.224740 -1.742672 -3.892638
0.31103 6.41716 15.15412 -1.762812 -0.562835 4.560492
3.33420 15.05135 5.61043 3.152180 -1.128144 -2.285208
2.44585 14.65817 0.89749 -3.873455 -0.270711 1.303359
5.14389 0.52945 5.29201 -4.353254 -0.996274 1.248465
5.27741 15.27747 3.15600 -0.451631 3.864965 1.069221
2.75108 0.02116 3.16493 0.413268 -3.881221 0.251110
2.36506 12.28138 6.13070 1.949487 2.996447 2.832931
16.84314 13.65203 7.62847 1.081437 -3.334851 -1.791671
3.09734 13.44631 13.37583 2.172565 1.375136 1.677472
4.92027 16.27315 14.18116 -3.665137 1.339550 -1.797667
4.85826 14.87231 11.13519 1.005274 2.148028 1.794450
2.21572 16.42569 12.54482 1.315303 -2.330283 -2.611485
2.05429 11.95561 16.03910 2.235565 3.619672 0.379203
16.69988 14.04210 16.42601 1.645347 -3.960355 -1.204131
6.17058 16.62643 0.52653 1.199894 3.176676 1.945898
9.56950 2.59814 5.25360 -0.756327 2.945556 4.472812
7.90444 2.31059 1.10183 -5.090177 0.361284 -4.340732
10.91137 5.49906 5.58471 -3.817579 -0.944170 0.440013
11.54525 3.33348 3.09790 0.827325 3.612270 0.258969
8.43213 4.95524 3.11925 0.212245 0.199806 0.244789
8.18193 1.42992 7.68501 -3.129372 2.431466 0.133386
5.29367 2.55184 7.90672 -2.242435 -10.095734 3.168817
5.98016 16.75166 8.91357 2.411644 1.440506 2.436731
8.83364 2.86679 13.42329 4.015258 -0.015167 0.475236
7.18208 2.09249 10.55854 -1.124685 2.867346 -2.579832
10.41211 5.74806 13.71939 -2.992064 -0.715244 -1.061531
11.66838 3.31688 11.87495 -1.201186 3.751321 -0.903615
8.97434 4.71086 11.02139 -2.115395 -2.622524 2.854579
8.15198 0.51768 15.38319 0.554373 3.937437 0.907483
6.13552 4.84309 0.50384 2.490518 2.200595 1.334315
8.96347 7.96924 5.66766 3.725941 0.325749 1.331035
6.46065 7.75454 1.65090 -0.196422 1.248159 -3.401294
10.80300 10.47075 6.67804 -2.699277 1.710090 -2.269227
11.26793 9.37697 3.69662 1.118479 -1.145653 3.747479
8.48879 5.58399 7.81372 2.016520 15.913972 7.855706
5.79387 7.01217 7.71878 1.572148 -3.667585 0.017809
6.14904 4.99711 9.86613 4.157948 -0.083828 1.220386
9.69510 8.95357 14.20494 -0.912111 -1.363322 -2.546995
7.89373 7.69729 10.21158 -3.553252 -0.136660 -0.646465
10.88553 11.70037 12.64603 -2.839288 -0.337506 2.375843
10.60108 9.00663 11.05600 0.991187 3.914549 1.705479
7.92034 10.46644 11.86782 1.461756 -3.937657 -0.082696
8.62429 6.65889 16.34334 -2.925897 0.807767 -1.826447
5.69568 7.36201 15.61147 -2.092427 -3.104765 2.207630
6.70686 2.66575 5.42585 4.312982 -2.572112 -1.653410
5.95093 1.16192 3.01552 3.084783 -6.563142 -0.804591
8.21265 12.03113 7.52474 1.077030 3.261435 -0.853371
5.12710 13.11477 7.61412 1.513861 0.622415 -2.595621
9.08517 14.32145 13.26496 4.354526 1.401873 -1.118044
7.57114 14.23722 9.60205 -3.131186 1.628747 -1.694090
10.64577 0.23744 13.46445 -4.014941 0.192899 0.019559
10.75480 15.37918 10.78664 1.601308 1.720917 3.133515
7.80252 16.73562 11.66733 0.815415 -3.551649 -1.216868
9.77632 12.42768 15.47396 -2.107157 2.140421 -3.041060
14.90870 2.59670 5.48995 3.811510 0.307901 -0.274705
13.57841 3.44392 0.50016 -3.144433 -0.846050 1.850196
16.95311 5.11284 5.28260 -3.614847 -0.033301 -0.946810
0.09917 2.80014 3.13323 -0.183655 3.888953 0.040975
14.55325 4.96819 3.28067 -0.708275 -4.039390 -1.093481
14.97034 0.54724 8.07232 -0.823445 3.709210 -1.428752
13.04402 0.66479 10.66642 0.494598 -2.349556 -2.962483
14.61982 2.52126 13.25786 2.075888 1.745030 2.992918
13.78255 3.38531 9.24241 -2.230319 -1.815126 2.366139
14.32284 5.37204 14.80305 3.308403 0.839498 -1.130528
14.16906 5.34942 11.70763 -1.125627 -4.196137 1.318587
13.60514 0.73250 15.68669 1.397235 3.969820 0.063429
10.82421 2.62809 15.85639 0.695129 -3.252755 -1.169984
12.24458 6.00122 1.66006 4.127720 -0.827070 0.532970
16.88689 8.34756 5.73958 -4.064709 0.315142 -1.717275
14.02813 8.51248 2.47908 -3.318109 -2.503509 0.631098
16.59003 11.56658 5.45262 -3.737166 -0.946904 1.429195
16.26058 9.74044 3.08724 2.525587 1.906690 3.227893
13.95583 9.61215 5.33201 1.529291 -1.451307 -3.265961
10.73663 7.61812 8.16274 -0.461797 -3.568414 -3.675988
11.62363 5.77973 9.82067 3.128258 -2.703659 -0.034265
15.01888 8.53912 15.24290 4.067056 -1.106266 -1.488081
12.60491 9.01780 8.59158 -0.839494 0.929086 3.122239
16.92865 11.19746 15.33854 -3.846254 0.299589 -2.396232
0.84266 8.80345 13.65704 -2.176439 3.268547 -1.357026
15.21490 6.41556 0.52352 -2.776187 2.507765 -2.324778
14.83877 14.34386 5.32063 3.513779 -0.612080 0.622018
13.96758 15.20452 16.91093 -1.574229 -2.796811 1.337157
16.95650 0.05439 5.49101 -3.515551 0.036158 0.074153
0.48683 14.73491 3.40225 -0.427606 4.132701 -0.508184
14.99736 16.36493 2.84252 0.299120 -3.498291 0.999478
14.05079 11.92968 7.52155 0.583554 3.711593 0.081916
11.17336 13.55108 7.62320 0.771591 -3.926275 0.187944
11.94522 11.85246 10.14660 2.181581 -1.207362 -3.073720
16.20181 13.57520 13.32542 -1.756043 2.200471 2.858393
13.63914 14.61800 9.42543 -3.523929 -1.046778 1.167963
16.27624 16.78362 14.09207 -3.399337 0.462834 -1.029643
16.35137 15.64136 11.05807 1.872797 0.727832 3.530070
13.54070 15.31546 12.64508 2.486901 0.983193 -3.230536
14.17289 12.38950 15.47976 1.822676 3.635146 0.018838
12.03355 14.28448 14.40048 -1.343830 -3.112528 2.061084
2.77417 4.86972 2.91963 -0.061322 -2.411108 0.405382
0.63877 12.32577 1.86310 0.640252 0.693334 -0.222943
5.25393 2.12155 15.97869 0.617309 -2.294511 -0.568381
6.01794 3.93995 7.17731 -2.615618 5.549558 -0.276540
0.60257 11.30979 11.92916 3.065721 0.353984 -0.194544
4.67750 13.56081 16.07362 -0.465598 -0.456001 -0.125701
2.13775 15.33175 9.62016 -2.080026 5.162170 1.209667
8.74416 10.80561 4.57497 0.505782 -3.483409 1.767548
8.64971 2.42187 3.15397 -0.944298 -3.003504 -0.251142
7.56086 14.93650 6.50167 1.600764 -1.767085 1.422800
11.90771 0.96037 1.27602 0.445763 0.127527 -0.654595
12.57080 6.84033 4.66514 -9.189860 5.524255 -3.070813
13.56160 7.36982 10.08929 1.686237 -0.929714 -0.693636
13.63989 9.58510 11.43356 -2.738659 0.211619 -0.240673
2.01924 3.93725 15.50128 -0.721472 0.595922 0.244154
0.81317 8.56574 10.60496 0.713958 -0.005944 1.547083
8.29652 4.36784 7.21906 2.556576 -3.870999 -1.328416
6.30571 10.14556 16.65801 -2.087247 -4.198346 -1.235092
8.18232 16.17301 2.73194 -0.185925 -1.023674 -2.960569
7.96872 0.01160 4.89921 -0.618353 1.966680 2.174264
4.05559 7.05944 9.69206 -1.407108 -0.411307 -0.142956
1.29512 3.16203 11.80866 1.916850 -0.822050 -1.210410
7.42792 6.80999 13.34625 1.907877 -0.685691 0.990905
4.86101 9.23820 5.08650 -1.129460 -0.209435 0.912138
2.02744 9.37348 1.26504 -1.658065 -1.709590 0.539236
15.51079 6.31630 7.96660 0.455697 -1.259864 0.280038
1.59238 7.89378 7.67081 -0.847292 -1.155754 -0.340282
1.02118 10.77050 8.69860 -1.052912 0.875126 -1.159436
2.83849 13.68921 9.03382 2.755200 -6.921880 -3.334205
7.43250 10.75091 2.64603 -1.536133 -1.837864 -3.055700
7.04450 11.96702 0.19275 2.679544 5.616041 2.493592
9.76670 12.84096 4.73211 4.194969 5.929899 0.603524
8.09664 15.12323 16.16747 1.366110 -0.876174 0.606264
15.14479 13.10817 2.19834 0.282377 0.333212 -0.641701
5.33487 9.81001 9.84924 -0.312294 1.062100 0.787197
7.00578 12.79365 13.81576 -0.828179 -1.802195 -0.331284
12.12142 14.72924 2.61245 -0.701790 2.076635 0.815926
11.72532 1.29928 7.69735 0.680381 0.041878 -1.181786
0.10139 4.74030 13.15530 -3.162616 1.768299 1.775521
14.17293 6.67935 4.84101 14.153439 -0.732703 1.544694
15.29488 10.50400 12.57878 0.093744 0.709624 4.098010
12.78430 8.36074 16.47249 0.349127 0.471443 -0.042354
11.61905 12.89657 0.35659 0.243286 0.241229 0.554994
3.30500 5.41820 2.14908 0.392161 0.121763 -0.510293
1.68650 12.46014 2.12775 1.422071 -0.583988 -0.287211
4.61884 2.42098 16.81529 -0.196202 -0.137555 0.281401
2.22714 5.60179 3.50815 -0.329790 0.144440 0.440757
0.20619 11.68469 1.10499 0.207161 -1.136422 -1.161503
5.58317 3.02180 15.46418 0.135598 0.188855 -0.250444
6.10899 8.98366 4.67438 0.225672 0.350795 -0.545034
2.29666 10.08806 0.16749 -0.275520 0.898484 -0.058625
15.01260 7.44185 8.50730 0.345775 0.597452 -0.691708
2.43878 8.89097 7.40246 0.819982 -0.213192 0.089599
1.99105 10.45766 9.57518 0.667389 0.965994 -0.276207
3.97341 12.99000 9.15305 1.130796 -1.643907 -0.624089
6.92904 11.97384 2.88859 -0.625508 0.048238 0.143253
7.28265 12.53833 1.37040 1.083681 2.470424 0.112175
8.50506 13.23981 4.53938 -0.187220 -0.073029 0.336413
6.99946 15.72346 15.68727 -0.329364 -0.872946 -0.438888
14.41253 12.31348 2.97867 -0.915456 0.247129 0.291864
5.90510 10.03727 8.65868 0.925826 -0.119254 -0.061871
6.91838 13.96185 13.16888 0.291827 0.485620 0.460080
11.94275 13.48272 3.05874 0.668501 -0.325947 -0.086178
10.64101 1.07077 8.44439 0.062319 -0.071109 0.849214
0.36926 5.83666 12.43320 -0.584219 0.372977 -0.211196
13.52154 5.52601 5.09526 3.898749 -2.764895 2.060938
16.00465 10.25066 11.47908 0.389985 -0.499158 0.431373
11.47106 8.13293 16.37758 -0.543296 -0.593261 0.620919
11.70814 11.56009 0.29093 0.419083 -0.334151 -0.763760
6.98416 4.07156 6.75754 -2.292628 0.167512 -0.786139
6.08351 3.76425 8.25043 1.013179 2.396760 0.837398
5.54837 3.08430 6.68509 0.009325 1.866819 -2.924803
16.91189 11.43962 12.74640 0.639018 0.978614 0.165753
1.37467 12.07752 11.98581 0.373288 0.377599 -0.042850
0.07568 11.39936 10.98608 -0.011675 0.417880 -0.342463
5.72020 13.50636 15.74892 -0.462074 0.223188 -0.043727
4.32048 14.58909 15.99969 -0.230231 0.169214 -0.093670
4.60856 13.23014 0.11366 -0.079796 0.036843 0.117767
1.47870 14.57714 9.19562 -2.486883 1.421922 0.609378
2.50555 15.98565 8.82871 0.123694 0.450523 -0.137265
2.98119 14.85056 10.11502 0.371926 2.135414 2.440821
7.85681 10.27152 4.25045 -0.098549 -1.027091 1.497941
8.47700 11.49115 5.36973 -1.105654 -1.220872 0.324747
9.15876 11.37689 3.73932 -0.277723 -1.361466 -0.175497
9.56330 2.40825 3.74440 0.093323 -0.681930 -0.911738
8.81255 1.88608 2.22120 0.782213 -0.300237 0.405800
8.37578 3.44826 2.95587 1.116106 0.111333 0.404171
6.92180 15.52251 7.14947 -1.096574 0.320928 1.030329
7.34620 14.10324 5.83306 -0.541864 -0.931719 -0.084435
6.96636 15.45601 5.75418 -0.524150 0.620745 -0.649038
12.59176 1.13337 2.11285 0.086907 0.006484 0.041908
10.90848 1.28073 1.54794 -0.328187 0.166589 0.086510
11.89928 16.89956 1.02837 -0.058313 -0.282743 -0.181448
13.04459 6.10529 3.99987 -3.648897 -0.521208 -2.776886
12.93888 6.72564 5.69130 -3.500746 0.804876 2.177900
11.49101 6.69401 4.65665 -1.099078 -0.624291 0.289515
14.09243 8.30642 9.95438 0.364255 -0.493254 -0.579114
12.93912 7.42819 10.97898 -0.544478 -0.527664 -0.364885
14.27257 6.55760 10.19586 0.256384 -0.296580 0.321070
13.44264 10.08580 12.39092 -1.366915 -0.207406 -0.599986
13.77573 8.52654 11.60484 0.253091 0.537293 0.927797
14.54127 9.99605 10.99274 -1.080139 -0.219583 -1.535740
2.26045 4.19186 14.46530 -0.575091 -0.220876 0.312796
2.90970 3.57113 16.00635 -0.173090 0.053976 0.044524
1.25108 3.17173 15.51809 -0.607900 0.102132 -0.164969
1.35201 7.61732 10.59428 -0.204619 -0.228948 0.013610
16.74353 8.37608 10.70219 -0.263204 -0.152046 0.018622
1.00688 9.08796 9.66647 -0.294231 -0.883512 0.364000
7.89579 5.14910 6.55264 -0.913452 -1.410695 -4.235399
7.71910 4.33798 8.15024 -0.873305 -3.378087 1.246606
9.36126 4.56579 7.43197 3.158353 -3.504850 -1.450401
5.70837 11.04566 16.44141 -0.863110 -1.718440 -0.818859
7.35831 10.35467 16.47506 0.276159 -1.716693 -0.654352
5.97425 9.33378 16.01672 -0.261327 -0.527062 -0.353330
8.71755 15.96335 1.80516 0.032769 -0.229553 -0.449033
8.64374 0.02418 3.22329 0.248317 -0.446548 -1.271294
8.23464 15.30242 3.38402 0.439053 -0.275457 -0.347718
9.02880 16.92825 4.67045 0.197158 -0.173873 0.876202
7.43602 16.14843 4.50118 -0.028318 0.509658 0.630437
7.83424 0.05912 5.97816 0.171621 0.259795 0.112319
4.83085 6.30872 9.81353 -0.271365 -0.033017 0.360922
4.46383 7.91972 9.16557 -0.341607 -0.226839 -0.012800
3.68583 7.36321 10.67493 -0.031203 0.063545 0.136220
1.43175 2.09409 11.64602 0.391770 0.004116 0.023715
1.55816 3.39732 12.84466 0.502218 -0.619859 -0.464751
0.25592 3.42944 11.62394 0.331416 -0.620252 -0.676303
6.56164 6.89562 14.00701 0.524055 -0.093212 -0.120514
7.38947 7.57299 12.56746 1.094887 -0.655874 0.348769
7.43605 5.83299 12.88021 0.164835 -0.219670 0.017586
-----------------------------------------------------------------------------------
total drift: 0.034205 0.020228 -0.068262
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.2667317854 eV
energy without entropy= -1798.1985482327 energy(sigma->0) = -1798.24400393
d Force = 0.9719310E-02[ 0.968E-02, 0.976E-02] d Energy = 0.9713904E-02 0.541E-05
d Force =-0.1009082E+00[-0.101E+00,-0.101E+00] d Ewald =-0.1009072E+00-0.977E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 28 -------------------------------------------
--------------------------------------------
Iteration 28( 1) number of electron 1312.0000283 magnetization
--------------------------------------------
Iteration 28( 2) number of electron 1312.0000283 magnetization
--------------------------------------------
Iteration 28( 3) number of electron 1312.0000283 magnetization
--------------------------------------------
Iteration 28( 4) number of electron 1312.0000283 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.1296311 -503.7320970 -538.3438961 -6.3611102 -3.5729557 41.5174002
in kB -172.5543455 -164.2719614 -175.5592074 -2.0744202 -1.1651758 13.5392301
external PRESSURE = -170.7951714 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.72 kB
total pressure = -168.08 kB
Total+kin. -169.685 -161.732 -172.813 -2.203 -1.012 13.463
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12304 1.34665 16.78357 0.219450 -0.761747 0.050887
4.14041 1.63380 6.54757 -2.380678 -0.995744 -1.516160
1.38255 3.75023 1.97385 -1.260069 -0.295617 -0.774352
4.16022 4.05710 4.13968 0.752004 0.490623 1.230967
1.77563 1.76744 8.61227 0.027291 0.977404 0.084984
4.09422 1.03242 14.66264 -1.001009 -0.753656 -1.367907
2.40340 4.13431 10.64727 0.644866 0.749560 -1.478655
4.58450 3.98287 13.03803 0.211347 -0.102432 -0.471754
1.39490 5.48102 16.38267 -1.153070 1.156487 0.841691
4.99374 5.44794 6.84740 -2.360540 1.211183 -1.037857
0.98017 10.59612 2.66131 -0.675922 -0.162383 2.111642
3.99253 10.73221 3.83745 -1.075745 1.033111 -1.746256
2.62900 6.34263 8.69263 0.745736 -2.198910 -0.145708
3.99711 6.59386 15.27565 -0.717995 0.472460 0.578763
1.40392 9.62172 12.04871 1.017484 -0.705735 1.670523
4.21200 9.19672 13.33702 -0.208895 0.303965 -0.430470
1.24534 13.26454 0.27526 -0.169574 1.146071 -0.981261
4.00603 13.25992 5.88554 -1.333941 -0.473545 -0.262182
1.52947 15.85490 2.12853 -0.362532 0.254106 -0.157337
4.11080 16.17625 4.30150 -0.393962 0.029267 -0.351306
1.48577 12.63319 7.77939 -0.663703 -0.341264 -3.404277
3.62688 12.44405 15.00100 -1.435384 -0.684225 -1.248440
1.20272 16.34147 10.87292 -2.622793 2.400509 2.591189
3.84077 15.29011 12.83126 -0.719349 -0.074061 0.284225
6.88347 1.21107 16.74572 0.758797 -0.807077 0.235001
8.16579 2.78797 6.41049 1.606789 -5.000584 -1.773742
7.01162 3.81476 2.00638 -0.873610 0.443055 -1.165525
10.06212 4.15633 4.24944 0.516385 -0.148481 -0.446709
6.65466 1.48827 8.76981 0.997969 -1.336837 1.513260
9.64623 1.55628 14.56507 0.106734 0.178178 -0.435979
7.19061 3.98403 11.03312 0.150494 -0.598453 0.454197
9.97416 4.17305 12.52988 0.336063 0.314049 0.166412
6.73047 6.66214 0.02229 0.716195 -0.224429 0.571141
9.77762 6.67049 6.79610 2.117908 3.129164 -0.339713
6.05995 9.65089 1.45314 -2.324778 -1.701636 0.447411
10.02399 9.58452 5.20262 0.897196 -0.440962 0.588761
7.09434 6.38468 8.91982 -1.928277 1.793187 1.629835
8.99438 7.03259 14.35353 1.942472 -0.036859 0.716613
6.78078 9.00864 11.19427 2.271844 0.033035 0.544934
9.73780 10.00458 12.46049 0.204802 -0.327353 -0.572633
8.04808 13.04973 15.66256 2.324420 0.840300 -0.722446
10.01655 12.21371 6.75436 0.541965 -0.216516 3.102151
6.38043 16.55814 2.34506 -1.681441 0.334211 -1.277236
7.27888 1.58361 4.11598 -2.046159 0.240368 0.098690
7.09773 13.62083 7.76437 0.351854 -1.861013 1.892058
10.46135 13.16703 13.94526 0.168965 -0.195973 0.142229
6.57473 15.69003 10.39010 0.688085 -0.862051 -0.595326
9.59659 15.92397 12.30423 0.362936 -0.366019 -0.009500
12.48549 1.94903 16.78512 0.784563 1.032942 -1.349709
16.02127 1.44031 6.61959 0.313960 -0.057986 0.275818
12.97577 4.37194 2.17438 -0.651623 -0.494713 -1.649527
15.86435 3.84025 4.27113 1.247866 -0.252511 0.274392
13.43642 1.47377 8.95447 1.437896 0.191544 2.366306
15.24575 1.38230 14.76504 -0.661183 -0.617382 0.048699
12.79734 4.41862 10.67471 -0.592673 0.489467 -0.186370
14.98762 4.45978 13.25713 -2.477028 0.694566 0.151053
13.58343 7.25912 1.11320 0.735468 -0.908326 1.186623
15.95325 6.64380 5.90443 4.268805 0.619656 0.228093
12.95484 8.57528 4.05095 0.187891 4.439368 -2.260694
15.86951 9.80771 4.92637 0.725279 -0.372789 -0.895917
12.47657 7.05044 8.59974 -4.185180 2.320676 2.328083
15.50922 6.68210 15.65619 -0.372835 -0.359621 0.133409
12.18865 9.87385 10.27136 -2.362023 0.421907 -2.901530
16.30895 9.71010 14.27343 2.250580 -1.353419 2.333602
13.00862 13.74365 15.99342 1.357723 0.141096 -1.327663
15.55861 12.87370 6.47758 0.175875 0.571749 -0.092640
14.09729 14.92649 1.84468 0.439485 0.825043 -0.652072
16.04993 15.64187 4.31128 0.073138 -0.239001 -1.032906
12.71752 12.95711 8.66923 -0.821084 0.006106 0.425639
15.96448 12.86026 15.13383 0.156457 -0.339700 0.201935
12.74064 15.72550 10.85517 0.401660 0.517257 0.202683
15.55606 15.38829 12.82014 0.340482 -0.127721 -0.930144
0.33834 16.97256 1.02084 3.853674 0.462280 -0.115735
3.19080 2.99457 5.50751 3.827694 -1.066266 -0.587131
2.26844 2.50993 0.80327 -4.073806 -0.332770 0.854119
4.97427 5.58688 4.98453 -1.444870 -2.745974 2.075998
5.57018 2.97911 3.19064 -1.219174 7.307574 -0.523871
2.81619 0.57614 7.54530 0.175507 4.108317 0.357232
0.40278 2.60435 7.46860 0.035102 -3.922896 0.587760
0.92312 1.10454 10.22122 2.023344 -2.557073 -2.786431
3.98511 2.09386 12.97699 1.369385 1.934525 3.181597
3.04294 3.05658 9.23371 -3.846373 -0.944172 1.422012
4.06659 4.67690 14.77881 3.111654 3.348386 -3.385579
6.49972 4.10842 12.84621 -2.881754 -0.753456 -3.218930
3.81123 4.97990 11.62285 -0.773934 -3.895847 1.423191
2.18671 0.50024 15.29035 1.337349 2.528206 1.925505
16.53099 2.37362 15.99489 0.208878 -3.945168 -0.869279
0.41860 4.96705 0.90769 3.919477 -1.186069 -0.732893
4.82065 12.46584 4.29885 -3.025295 -1.156749 2.241750
4.25352 10.16713 1.98456 3.610576 0.769805 2.679302
2.09038 10.81322 4.21064 1.877913 -0.924540 -3.889569
3.25327 5.10593 7.45398 2.494122 3.300925 0.849265
1.46275 5.48474 9.85380 3.732998 -1.005621 -0.730727
3.09682 7.77722 14.06859 4.651304 -0.003958 1.129477
4.71966 10.70596 14.65022 -3.462266 -0.102617 -2.363579
5.84301 8.25703 12.70454 -3.529406 4.915332 -2.045078
3.28396 9.88724 11.90814 -1.466628 -2.083036 3.559730
2.91134 6.55726 16.80678 -0.224510 -1.741894 -3.891681
0.31105 6.41716 15.15418 -1.762859 -0.562593 4.560714
3.33422 15.05141 5.61043 3.151997 -1.128238 -2.285387
2.44590 14.65810 0.89749 -3.873730 -0.270081 1.303371
5.14386 0.52954 5.29200 -4.353129 -0.996550 1.248547
5.27744 15.27748 3.15595 -0.451668 3.865206 1.069362
2.75110 0.02111 3.16484 0.413428 -3.881033 0.251463
2.36501 12.28139 6.13071 1.950008 2.996316 2.833086
16.84311 13.65200 7.62847 1.081724 -3.335067 -1.791577
3.09733 13.44634 13.37582 2.172491 1.375366 1.677245
4.92030 16.27321 14.18113 -3.665654 1.339567 -1.797413
4.85828 14.87230 11.13524 1.004567 2.148347 1.793798
2.21571 16.42568 12.54478 1.315655 -2.330232 -2.611614
2.05430 11.95558 16.03912 2.235560 3.619443 0.379404
16.69992 14.04209 16.42602 1.646095 -3.960035 -1.203887
6.17059 16.62647 0.52648 1.199300 3.176536 1.946461
9.56945 2.59812 5.25366 -0.757204 2.944734 4.472545
7.90445 2.31062 1.10178 -5.089785 0.360403 -4.340873
10.91137 5.49906 5.58465 -3.816718 -0.942122 0.441443
11.54523 3.33347 3.09789 0.829218 3.611956 0.257621
8.43214 4.95524 3.11928 0.212027 0.196634 0.244460
8.18197 1.42996 7.68509 -3.130400 2.431406 0.132890
5.29370 2.55182 7.90673 -2.242542 -10.098110 3.168991
5.98018 16.75177 8.91353 2.411339 1.439581 2.437494
8.83360 2.86682 13.42333 4.015760 -0.015489 0.475373
7.18207 2.09248 10.55856 -1.125136 2.867279 -2.579953
10.41213 5.74808 13.71940 -2.992166 -0.716090 -1.061860
11.66842 3.31688 11.87496 -1.201548 3.751455 -0.903221
8.97434 4.71083 11.02135 -2.115435 -2.622345 2.854678
8.15201 0.51770 15.38318 0.554376 3.937621 0.907101
6.13552 4.84306 0.50385 2.489894 2.201286 1.332849
8.96339 7.96920 5.66766 3.726326 0.326232 1.331916
6.46067 7.75456 1.65092 -0.197081 1.247951 -3.401145
10.80301 10.47076 6.67800 -2.699124 1.709844 -2.268477
11.26792 9.37697 3.69654 1.118683 -1.145456 3.749496
8.48870 5.58395 7.81373 2.014702 15.909599 7.856149
5.79385 7.01214 7.71880 1.572539 -3.666792 0.017960
6.14896 4.99713 9.86616 4.158734 -0.084045 1.220295
9.69510 8.95354 14.20500 -0.912382 -1.363935 -2.547460
7.89374 7.69731 10.21160 -3.553281 -0.137131 -0.647006
10.88559 11.70038 12.64603 -2.839383 -0.337956 2.374670
10.60105 9.00663 11.05597 0.991452 3.914156 1.705225
7.92032 10.46642 11.86775 1.461281 -3.937541 -0.082976
8.62434 6.65886 16.34331 -2.926385 0.807358 -1.826792
5.69569 7.36199 15.61142 -2.092900 -3.104207 2.207743
6.70689 2.66578 5.42588 4.313041 -2.573545 -1.654909
5.95098 1.16185 3.01547 3.084934 -6.562375 -0.804375
8.21270 12.03104 7.52469 1.076851 3.261783 -0.852861
5.12707 13.11477 7.61411 1.513377 0.621940 -2.594832
9.08516 14.32154 13.26496 4.354025 1.402754 -1.118957
7.57116 14.23718 9.60214 -3.131391 1.629025 -1.694641
10.64578 0.23746 13.46442 -4.015492 0.193450 0.019925
10.75480 15.37912 10.78672 1.601051 1.721092 3.133112
7.80250 16.73560 11.66733 0.815019 -3.551361 -1.217170
9.77627 12.42772 15.47391 -2.108001 2.140252 -3.040682
14.90876 2.59666 5.48993 3.811771 0.308501 -0.274907
13.57840 3.44387 0.50011 -3.144361 -0.845832 1.850094
16.95312 5.11281 5.28263 -3.617277 -0.030442 -0.947166
0.09926 2.80007 3.13330 -0.183887 3.889434 0.040219
14.55325 4.96812 3.28065 -0.707977 -4.039073 -1.092797
14.97034 0.54718 8.07227 -0.822837 3.709535 -1.428713
13.04400 0.66477 10.66640 0.494790 -2.349922 -2.962147
14.61983 2.52127 13.25795 2.075719 1.744763 2.992422
13.78249 3.38535 9.24233 -2.229611 -1.814405 2.366591
14.32289 5.37202 14.80309 3.308206 0.839385 -1.131141
14.16910 5.34947 11.70761 -1.125655 -4.196305 1.319143
13.60506 0.73258 15.68669 1.397547 3.969450 0.063210
10.82422 2.62808 15.85645 0.694842 -3.252598 -1.170151
12.24455 6.00124 1.66010 4.128312 -0.828128 0.533078
16.88688 8.34751 5.73959 -4.064613 0.315101 -1.717443
14.02809 8.51259 2.47911 -3.317420 -2.504192 0.631652
16.58998 11.56665 5.45260 -3.737039 -0.947794 1.429770
16.26053 9.74045 3.08727 2.526172 1.906539 3.228306
13.95585 9.61210 5.33204 1.529822 -1.452112 -3.265753
10.73659 7.61812 8.16276 -0.462030 -3.568269 -3.676160
11.62363 5.77969 9.82067 3.128505 -2.703218 -0.034042
15.01892 8.53914 15.24291 4.067324 -1.106591 -1.488746
12.60492 9.01780 8.59156 -0.838927 0.928802 3.122278
16.92863 11.19748 15.33857 -3.845204 0.299068 -2.396539
0.84269 8.80343 13.65702 -2.176510 3.268802 -1.357553
15.21485 6.41556 0.52348 -2.774948 2.507413 -2.323964
14.83877 14.34383 5.32062 3.514445 -0.612585 0.622649
13.96757 15.20451 16.91103 -1.572514 -2.795623 1.336233
16.95650 0.05440 5.49101 -3.515067 0.035984 0.074366
0.48683 14.73496 3.40229 -0.426543 4.132160 -0.508412
14.99739 16.36487 2.84248 0.300621 -3.497149 1.000195
14.05073 11.92971 7.52157 0.583831 3.711114 0.082203
11.17335 13.55107 7.62318 0.771022 -3.926750 0.188250
11.94529 11.85251 10.14666 2.181478 -1.207527 -3.074032
16.20183 13.57524 13.32545 -1.755734 2.200722 2.857386
13.63909 14.61799 9.42538 -3.523684 -1.047401 1.168116
16.27620 16.78365 14.09201 -3.398843 0.463060 -1.029174
16.35133 15.64143 11.05805 1.873777 0.727332 3.529601
13.54068 15.31551 12.64504 2.486919 0.982734 -3.230188
14.17287 12.38950 15.47978 1.824954 3.634892 0.017408
12.03352 14.28448 14.40047 -1.344271 -3.111690 2.058705
2.77423 4.86970 2.91965 -0.063161 -2.414649 0.405333
0.63888 12.32579 1.86310 0.639027 0.693906 -0.221291
5.25395 2.12152 15.97870 0.614130 -2.295425 -0.565034
6.01798 3.94007 7.17725 -2.616221 5.547330 -0.280309
0.60262 11.30981 11.92917 3.075327 0.353216 -0.198441
4.67745 13.56080 16.07353 -0.460218 -0.452394 -0.124010
2.13774 15.33178 9.62017 -2.072857 5.158456 1.203792
8.74420 10.80554 4.57501 0.508047 -3.486646 1.759635
8.64975 2.42182 3.15390 -0.941352 -3.005167 -0.251137
7.56087 14.93647 6.50164 1.604219 -1.772829 1.415931
11.90775 0.96038 1.27601 0.455513 0.126210 -0.654292
12.57072 6.84024 4.66511 -9.174106 5.524599 -3.072571
13.56161 7.36980 10.08935 1.677278 -0.931100 -0.693026
13.63990 9.58507 11.43354 -2.746936 0.220964 -0.232384
2.01924 3.93722 15.50120 -0.720896 0.601234 0.243244
0.81312 8.56575 10.60499 0.716627 -0.006284 1.542304
8.29656 4.36785 7.21907 2.561731 -3.866423 -1.329553
6.30574 10.14550 16.65801 -2.094536 -4.189304 -1.236201
8.18232 16.17308 2.73195 -0.186100 -1.024229 -2.963079
7.96872 0.01148 4.89928 -0.624832 1.967622 2.170481
4.05564 7.05940 9.69212 -1.411317 -0.408082 -0.144207
1.29520 3.16209 11.80860 1.918416 -0.824913 -1.205510
7.42785 6.80992 13.34627 1.905969 -0.674594 0.993803
4.86107 9.23821 5.08644 -1.133629 -0.208500 0.914282
2.02748 9.37345 1.26511 -1.658631 -1.709283 0.539639
15.51076 6.31626 7.96662 0.453431 -1.254135 0.282434
1.59238 7.89378 7.67080 -0.848275 -1.156674 -0.339806
1.02115 10.77049 8.69857 -1.047860 0.874800 -1.155116
2.83854 13.68921 9.03380 2.750083 -6.910450 -3.330917
7.43251 10.75094 2.64604 -1.539431 -1.833172 -3.054215
7.04450 11.96704 0.19273 2.677154 5.613411 2.487711
9.76670 12.84095 4.73214 4.197179 5.931609 0.605019
8.09662 15.12327 16.16747 1.366170 -0.876658 0.606111
15.14476 13.10817 2.19826 0.287593 0.336508 -0.645780
5.33482 9.80999 9.84926 -0.312361 1.062308 0.786612
7.00583 12.79364 13.81579 -0.828415 -1.805718 -0.330402
12.12139 14.72925 2.61241 -0.699718 2.079515 0.816103
11.72532 1.29933 7.69734 0.682192 0.042752 -1.183002
0.10139 4.74035 13.15532 -3.163346 1.767115 1.775136
14.17296 6.67934 4.84102 14.141958 -0.734720 1.540200
15.29494 10.50400 12.57879 0.092141 0.710727 4.104540
12.78432 8.36070 16.47251 0.355167 0.472171 -0.041920
11.61910 12.89659 0.35658 0.244494 0.242089 0.554154
3.30469 5.41836 2.14914 0.395007 0.123084 -0.513198
1.68655 12.46013 2.12763 1.425118 -0.583916 -0.286149
4.61884 2.42087 16.81546 -0.194354 -0.138112 0.278432
2.22711 5.60167 3.50803 -0.331801 0.146543 0.443565
0.20669 11.68452 1.10507 0.205545 -1.138399 -1.164591
5.58307 3.02172 15.46417 0.136182 0.190736 -0.251000
6.10885 8.98363 4.67428 0.229770 0.350030 -0.546496
2.29647 10.08813 0.16761 -0.275212 0.898596 -0.059520
15.01263 7.44207 8.50748 0.348184 0.592003 -0.694314
2.43874 8.89092 7.40250 0.821049 -0.211786 0.089314
1.99134 10.45772 9.57519 0.662892 0.966866 -0.279827
3.97345 12.98990 9.15291 1.132672 -1.641895 -0.622188
6.92904 11.97411 2.88847 -0.623543 0.044025 0.141991
7.28254 12.53823 1.37017 1.084815 2.473319 0.117767
8.50513 13.23977 4.53932 -0.188639 -0.072814 0.336384
6.99936 15.72327 15.68728 -0.329718 -0.872335 -0.438950
14.41282 12.31347 2.97843 -0.919488 0.243255 0.296020
5.90494 10.03731 8.65863 0.925697 -0.119313 -0.061482
6.91800 13.96156 13.16874 0.291791 0.488994 0.458782
11.94275 13.48279 3.05867 0.668332 -0.327744 -0.086058
10.64107 1.07046 8.44422 0.060839 -0.071627 0.850635
0.36900 5.83670 12.43319 -0.583966 0.373470 -0.211479
13.52147 5.52614 5.09536 3.898213 -2.767429 2.061114
16.00463 10.25078 11.47930 0.392644 -0.500426 0.426672
11.47133 8.13271 16.37739 -0.548346 -0.594275 0.620549
11.70834 11.56015 0.29085 0.418920 -0.334891 -0.764245
6.98415 4.07147 6.75733 -2.292880 0.168695 -0.784786
6.08311 3.76435 8.25034 1.014099 2.397056 0.838812
5.54839 3.08438 6.68503 0.009419 1.868550 -2.922344
16.91245 11.43974 12.74629 0.630795 0.979541 0.174715
1.37479 12.07747 11.98570 0.374115 0.377466 -0.043266
0.07567 11.39953 10.98634 -0.014309 0.418166 -0.347729
5.72040 13.50641 15.74893 -0.468491 0.223915 -0.042548
4.32034 14.58919 15.99996 -0.228833 0.165746 -0.094098
4.60859 13.22997 0.11358 -0.079848 0.037117 0.116509
1.47888 14.57719 9.19555 -2.490876 1.419084 0.607124
2.50565 15.98585 8.82879 0.122716 0.448627 -0.136070
2.98120 14.85080 10.11520 0.375181 2.131173 2.440211
7.85681 10.27166 4.25058 -0.098597 -1.028383 1.497623
8.47708 11.49102 5.36945 -1.106986 -1.215524 0.331919
9.15884 11.37711 3.73941 -0.279040 -1.365071 -0.173643
9.56332 2.40817 3.74454 0.091441 -0.683223 -0.913025
8.81253 1.88581 2.22110 0.781912 -0.297037 0.408982
8.37611 3.44837 2.95618 1.113221 0.112485 0.401134
6.92195 15.52234 7.14927 -1.101315 0.325998 1.036163
7.34627 14.10305 5.83316 -0.541008 -0.930113 -0.083809
6.96632 15.45597 5.75413 -0.523620 0.619384 -0.648614
12.59198 1.13335 2.11289 0.083303 0.005725 0.038217
10.90874 1.28089 1.54769 -0.334949 0.168222 0.089394
11.89929 16.89956 1.02833 -0.058572 -0.282266 -0.181156
13.04474 6.10510 3.99986 -3.650842 -0.520649 -2.776358
12.93882 6.72584 5.69133 -3.498666 0.802947 2.180597
11.49087 6.69403 4.65678 -1.100217 -0.624840 0.291291
14.09230 8.30623 9.95448 0.368054 -0.486742 -0.580107
12.93901 7.42823 10.97897 -0.544037 -0.527348 -0.364986
14.27233 6.55762 10.19596 0.260599 -0.300695 0.321400
13.44248 10.08590 12.39112 -1.364383 -0.211655 -0.608463
13.77597 8.52679 11.60493 0.253040 0.529457 0.928542
14.54111 9.99604 10.99287 -1.075110 -0.216594 -1.538099
2.26040 4.19205 14.46523 -0.574885 -0.221758 0.314179
2.90958 3.57124 16.00643 -0.170457 0.052911 0.044693
1.25120 3.17178 15.51804 -0.611077 0.099037 -0.165216
1.35213 7.61738 10.59389 -0.205544 -0.228422 0.015426
16.74352 8.37596 10.70208 -0.264113 -0.152222 0.018668
1.00698 9.08792 9.66640 -0.295501 -0.883374 0.366358
7.89560 5.14910 6.55252 -0.911188 -1.413019 -4.231590
7.71900 4.33762 8.15016 -0.871266 -3.375662 1.245991
9.36164 4.56589 7.43181 3.149631 -3.504002 -1.451410
5.70800 11.04576 16.44120 -0.854994 -1.726757 -0.815772
7.35828 10.35471 16.47488 0.275360 -1.716946 -0.654604
5.97414 9.33363 16.01702 -0.261575 -0.528273 -0.354566
8.71762 15.96343 1.80521 0.032497 -0.229926 -0.449206
8.64393 0.02410 3.22324 0.248286 -0.444550 -1.269328
8.23457 15.30252 3.38394 0.439512 -0.277474 -0.346461
9.02869 16.92820 4.67063 0.201148 -0.174856 0.874720
7.43585 16.14838 4.50111 -0.026849 0.511399 0.631613
7.83411 0.05909 5.97810 0.171275 0.259621 0.115447
4.83083 6.30882 9.81353 -0.268338 -0.036578 0.361535
4.46382 7.91953 9.16532 -0.341797 -0.226047 -0.011248
3.68574 7.36309 10.67498 -0.030230 0.064408 0.135331
1.43168 2.09406 11.64618 0.391594 0.005497 0.022448
1.55853 3.39711 12.84471 0.499660 -0.618624 -0.468091
0.25606 3.42962 11.62395 0.330820 -0.620305 -0.675813
6.56162 6.89566 14.00728 0.526419 -0.092560 -0.124449
7.38979 7.57274 12.56711 1.093034 -0.657095 0.352067
7.43596 5.83320 12.88033 0.164685 -0.229164 0.014202
-----------------------------------------------------------------------------------
total drift: 0.035926 0.021235 -0.066934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.2768214603 eV
energy without entropy= -1798.2090448763 energy(sigma->0) = -1798.25422927
d Force = 0.1008492E-01[ 0.100E-01, 0.101E-01] d Energy = 0.1008967E-01-0.475E-05
d Force =-0.1001156E+00[-0.100E+00,-0.100E+00] d Ewald =-0.1001159E+00 0.291E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 29 -------------------------------------------
--------------------------------------------
Iteration 29( 1) number of electron 1312.0000282 magnetization
--------------------------------------------
Iteration 29( 2) number of electron 1312.0000283 magnetization
--------------------------------------------
Iteration 29( 3) number of electron 1312.0000282 magnetization
--------------------------------------------
Iteration 29( 4) number of electron 1312.0000282 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.1040608 -503.7134389 -538.3270352 -6.3449631 -3.5680629 41.4923917
in kB -172.5460068 -164.2658768 -175.5537089 -2.0691545 -1.1635802 13.5310746
external PRESSURE = -170.7885308 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.72 kB
total pressure = -168.07 kB
Total+kin. -169.675 -161.722 -172.807 -2.200 -1.009 13.455
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12305 1.34659 16.78359 0.218824 -0.760856 0.050828
4.14038 1.63380 6.54758 -2.379934 -0.995385 -1.515895
1.38251 3.75021 1.97385 -1.259375 -0.295520 -0.773558
4.16020 4.05710 4.13964 0.753236 0.490484 1.231619
1.77562 1.76744 8.61232 0.027053 0.977355 0.084451
4.09417 1.03241 14.66266 -1.000556 -0.753813 -1.367795
2.40340 4.13426 10.64726 0.645651 0.751309 -1.480103
4.58444 3.98289 13.03798 0.212009 -0.101780 -0.471539
1.39491 5.48101 16.38271 -1.153203 1.156108 0.840619
4.99377 5.44791 6.84737 -2.361786 1.212605 -1.038258
0.98016 10.59614 2.66130 -0.675929 -0.162074 2.112629
3.99255 10.73222 3.83746 -1.076554 1.033149 -1.746976
2.62902 6.34269 8.69264 0.746125 -2.200879 -0.145361
3.99713 6.59388 15.27564 -0.718399 0.471650 0.578075
1.40386 9.62170 12.04867 1.019281 -0.705531 1.671195
4.21201 9.19669 13.33705 -0.208808 0.304223 -0.432341
1.24531 13.26452 0.27525 -0.169796 1.146620 -0.981914
4.00606 13.25991 5.88551 -1.334147 -0.473240 -0.261716
1.52944 15.85489 2.12850 -0.362449 0.253662 -0.156631
4.11072 16.17623 4.30149 -0.393261 0.029803 -0.351614
1.48580 12.63320 7.77936 -0.665242 -0.340758 -3.403833
3.62693 12.44408 15.00100 -1.436162 -0.685674 -1.249634
1.20275 16.34146 10.87291 -2.624544 2.401109 2.592409
3.84072 15.29016 12.83129 -0.718811 -0.074790 0.283860
6.88341 1.21108 16.74573 0.759860 -0.807698 0.234638
8.16579 2.78796 6.41046 1.607984 -4.999757 -1.771907
7.01162 3.81473 2.00636 -0.871902 0.442307 -1.164356
10.06208 4.15633 4.24942 0.517031 -0.147834 -0.446783
6.65461 1.48826 8.76985 0.998062 -1.336380 1.512069
9.64620 1.55632 14.56507 0.107029 0.177883 -0.435200
7.19060 3.98404 11.03313 0.150048 -0.598264 0.454281
9.97419 4.17305 12.52986 0.335727 0.314646 0.167160
6.73047 6.66214 0.02229 0.716425 -0.225043 0.570945
9.77761 6.67052 6.79610 2.116829 3.127554 -0.339192
6.05994 9.65089 1.45317 -2.323613 -1.700556 0.446571
10.02397 9.58451 5.20267 0.897775 -0.440651 0.588457
7.09435 6.38469 8.91988 -1.928523 1.792264 1.628818
8.99433 7.03258 14.35356 1.943251 -0.036432 0.716384
6.78078 9.00863 11.19426 2.271301 0.034308 0.545479
9.73783 10.00454 12.46044 0.204086 -0.326536 -0.572505
8.04808 13.04972 15.66261 2.326024 0.841632 -0.723675
10.01654 12.21373 6.75444 0.541282 -0.216101 3.100739
6.38041 16.55814 2.34506 -1.680457 0.334845 -1.277318
7.27890 1.58363 4.11599 -2.045681 0.238273 0.098429
7.09771 13.62077 7.76437 0.352272 -1.861111 1.892126
10.46138 13.16708 13.94521 0.169388 -0.196363 0.143485
6.57477 15.69007 10.39010 0.688382 -0.862622 -0.594643
9.59657 15.92394 12.30425 0.363457 -0.366617 -0.008744
12.48549 1.94903 16.78510 0.784618 1.032314 -1.349412
16.02130 1.44029 6.61956 0.314281 -0.058525 0.275804
12.97574 4.37193 2.17436 -0.651912 -0.494985 -1.649779
15.86434 3.84025 4.27115 1.248247 -0.252215 0.274949
13.43644 1.47375 8.95443 1.437931 0.191357 2.366475
15.24575 1.38230 14.76500 -0.661950 -0.617094 0.048945
12.79734 4.41867 10.67471 -0.593127 0.489418 -0.186792
14.98761 4.45975 13.25714 -2.476221 0.694544 0.151610
13.58348 7.25914 1.11322 0.734647 -0.908458 1.186644
15.95327 6.64385 5.90446 4.267750 0.618429 0.226730
12.95485 8.57531 4.05103 0.188215 4.436442 -2.260854
15.86955 9.80767 4.92639 0.724507 -0.372388 -0.896460
12.47652 7.05047 8.59972 -4.183722 2.320976 2.328615
15.50924 6.68211 15.65616 -0.373046 -0.359643 0.133789
12.18866 9.87386 10.27135 -2.362379 0.421610 -2.901009
16.30899 9.71009 14.27340 2.250410 -1.352855 2.333609
13.00862 13.74364 15.99340 1.356554 0.141066 -1.325854
15.55862 12.87366 6.47757 0.175595 0.572850 -0.092978
14.09733 14.92648 1.84465 0.436301 0.825029 -0.651528
16.04995 15.64185 4.31133 0.071882 -0.239193 -1.034179
12.71748 12.95712 8.66926 -0.820613 0.006069 0.425265
15.96444 12.86024 15.13381 0.156015 -0.339909 0.202834
12.74066 15.72549 10.85516 0.401358 0.517061 0.203220
15.55606 15.38830 12.82015 0.340544 -0.127486 -0.930424
0.33832 16.97256 1.02087 3.854085 0.462191 -0.116190
3.19083 2.99463 5.50754 3.827490 -1.066774 -0.587185
2.26839 2.50992 0.80321 -4.073429 -0.333352 0.853911
4.97427 5.58681 4.98453 -1.444774 -2.745191 2.075020
5.57012 2.97913 3.19068 -1.219556 7.306359 -0.523492
2.81620 0.57613 7.54528 0.175854 4.108408 0.357231
0.40279 2.60430 7.46866 0.035170 -3.922719 0.587537
0.92306 1.10453 10.22123 2.023835 -2.557591 -2.785850
3.98511 2.09385 12.97700 1.369201 1.934508 3.181531
3.04295 3.05657 9.23373 -3.846012 -0.944427 1.421861
4.06657 4.67699 14.77882 3.111605 3.348324 -3.385406
6.49968 4.10842 12.84620 -2.881742 -0.753594 -3.218905
3.81118 4.97993 11.62289 -0.773561 -3.896595 1.423444
2.18673 0.50020 15.29031 1.337715 2.528144 1.925519
16.53107 2.37363 15.99486 0.208985 -3.945565 -0.868977
0.41862 4.96707 0.90771 3.919650 -1.186392 -0.732888
4.82065 12.46589 4.29889 -3.025148 -1.156842 2.241970
4.25345 10.16718 1.98460 3.611213 0.769846 2.679710
2.09038 10.81323 4.21063 1.878349 -0.924598 -3.889135
3.25324 5.10594 7.45397 2.494699 3.300921 0.849302
1.46275 5.48476 9.85383 3.732353 -1.005792 -0.730419
3.09684 7.77725 14.06856 4.651365 -0.004075 1.129954
4.71969 10.70602 14.65028 -3.462585 -0.101927 -2.363151
5.84298 8.25709 12.70447 -3.527905 4.913577 -2.043835
3.28397 9.88726 11.90812 -1.467187 -2.083026 3.559481
2.91133 6.55721 16.80674 -0.224391 -1.741701 -3.891610
0.31108 6.41716 15.15424 -1.762946 -0.562380 4.560270
3.33425 15.05147 5.61043 3.151971 -1.128414 -2.285799
2.44595 14.65802 0.89750 -3.874245 -0.269465 1.303287
5.14384 0.52962 5.29199 -4.353335 -0.996640 1.248809
5.27746 15.27749 3.15591 -0.451886 3.864099 1.069304
2.75113 0.02107 3.16475 0.413187 -3.880872 0.251739
2.36497 12.28139 6.13072 1.950505 2.996170 2.832936
16.84309 13.65197 7.62848 1.081761 -3.335186 -1.791624
3.09731 13.44637 13.37581 2.172512 1.375938 1.677132
4.92033 16.27328 14.18109 -3.666426 1.339608 -1.797360
4.85831 14.87230 11.13529 1.004296 2.148785 1.793746
2.21569 16.42567 12.54475 1.316035 -2.330154 -2.611284
2.05432 11.95556 16.03915 2.235533 3.619756 0.379679
16.69996 14.04207 16.42602 1.646420 -3.959893 -1.204046
6.17060 16.62651 0.52642 1.199030 3.176621 1.946738
9.56941 2.59810 5.25372 -0.756961 2.944453 4.471535
7.90446 2.31064 1.10174 -5.090018 0.360574 -4.340241
10.91137 5.49906 5.58459 -3.817462 -0.943129 0.442186
11.54522 3.33346 3.09787 0.829434 3.612043 0.257666
8.43216 4.95524 3.11932 0.212344 0.196158 0.244853
8.18200 1.43000 7.68517 -3.130790 2.431357 0.132607
5.29373 2.55179 7.90674 -2.242093 -10.099474 3.168251
5.98021 16.75189 8.91348 2.410940 1.438920 2.438134
8.83356 2.86685 13.42337 4.015537 -0.015766 0.474895
7.18205 2.09248 10.55858 -1.125377 2.867231 -2.580085
10.41215 5.74810 13.71940 -2.992015 -0.716654 -1.062254
11.66845 3.31688 11.87496 -1.201690 3.751464 -0.903409
8.97434 4.71081 11.02131 -2.115576 -2.622574 2.854934
8.15205 0.51773 15.38318 0.554210 3.937503 0.906719
6.13552 4.84303 0.50386 2.489767 2.201632 1.332643
8.96332 7.96915 5.66767 3.726374 0.326523 1.332103
6.46068 7.75458 1.65093 -0.197246 1.247923 -3.401019
10.80301 10.47076 6.67796 -2.699156 1.709358 -2.268402
11.26790 9.37698 3.69646 1.118302 -1.145113 3.750266
8.48861 5.58391 7.81374 2.012545 15.905072 7.856326
5.79383 7.01210 7.71882 1.572981 -3.666543 0.018048
6.14888 4.99715 9.86620 4.159519 -0.084402 1.220260
9.69509 8.95352 14.20506 -0.912580 -1.364568 -2.547422
7.89376 7.69733 10.21162 -3.553159 -0.138058 -0.647503
10.88565 11.70039 12.64603 -2.839215 -0.337814 2.374315
10.60103 9.00663 11.05593 0.992078 3.914187 1.705259
7.92029 10.46640 11.86769 1.461406 -3.938081 -0.082664
8.62440 6.65883 16.34327 -2.926903 0.807809 -1.826755
5.69570 7.36197 15.61137 -2.093180 -3.103954 2.208438
6.70693 2.66580 5.42592 4.311760 -2.573837 -1.655849
5.95103 1.16178 3.01541 3.083977 -6.559942 -0.804047
8.21275 12.03094 7.52465 1.076796 3.262108 -0.852849
5.12704 13.11477 7.61411 1.513013 0.621522 -2.594635
9.08514 14.32162 13.26497 4.352880 1.402993 -1.119298
7.57117 14.23714 9.60224 -3.131696 1.629863 -1.695032
10.64579 0.23748 13.46438 -4.015619 0.193431 0.019736
10.75481 15.37906 10.78680 1.601023 1.721569 3.132306
7.80247 16.73558 11.66733 0.814609 -3.551041 -1.217615
9.77622 12.42775 15.47387 -2.108945 2.140458 -3.040874
14.90881 2.59663 5.48992 3.811510 0.308538 -0.274824
13.57838 3.44382 0.50007 -3.144028 -0.845113 1.850311
16.95313 5.11277 5.28266 -3.616749 -0.031704 -0.947679
0.09935 2.80001 3.13338 -0.184163 3.889483 0.039139
14.55325 4.96805 3.28063 -0.708165 -4.039364 -1.092731
14.97034 0.54711 8.07223 -0.822990 3.709916 -1.428358
13.04398 0.66476 10.66638 0.494832 -2.349946 -2.962394
14.61984 2.52129 13.25804 2.075774 1.744716 2.992039
13.78242 3.38539 9.24225 -2.229357 -1.814698 2.366784
14.32293 5.37201 14.80314 3.308236 0.839561 -1.131597
14.16913 5.34951 11.70759 -1.125841 -4.196793 1.319493
13.60497 0.73265 15.68669 1.398451 3.969319 0.062660
10.82424 2.62808 15.85651 0.694558 -3.252366 -1.170589
12.24452 6.00127 1.66014 4.128880 -0.828520 0.532873
16.88687 8.34745 5.73960 -4.064005 0.316404 -1.717362
14.02806 8.51269 2.47914 -3.316919 -2.504561 0.630809
16.58994 11.56673 5.45259 -3.736660 -0.948313 1.430250
16.26048 9.74045 3.08731 2.526644 1.906445 3.228620
13.95587 9.61205 5.33207 1.529685 -1.450923 -3.265403
10.73656 7.61812 8.16279 -0.462385 -3.567972 -3.676075
11.62363 5.77964 9.82067 3.128468 -2.703366 -0.033656
15.01895 8.53917 15.24293 4.067546 -1.106947 -1.489173
12.60492 9.01780 8.59153 -0.838503 0.928278 3.122277
16.92861 11.19749 15.33859 -3.845092 0.298896 -2.397196
0.84273 8.80341 13.65700 -2.176863 3.268855 -1.357616
15.21481 6.41556 0.52343 -2.774620 2.507703 -2.323661
14.83876 14.34380 5.32062 3.515061 -0.612737 0.622992
13.96756 15.20449 16.91114 -1.571134 -2.794683 1.334977
16.95650 0.05442 5.49101 -3.514796 0.036081 0.074582
0.48682 14.73501 3.40233 -0.425849 4.131990 -0.508643
14.99742 16.36481 2.84244 0.301642 -3.496544 1.000724
14.05067 11.92975 7.52159 0.584064 3.710615 0.082581
11.17334 13.55106 7.62315 0.770709 -3.927440 0.188803
11.94536 11.85255 10.14672 2.181651 -1.207685 -3.074549
16.20184 13.57527 13.32548 -1.755817 2.200904 2.856756
13.63905 14.61798 9.42534 -3.523695 -1.047470 1.168663
16.27616 16.78367 14.09194 -3.398835 0.462982 -1.029008
16.35130 15.64151 11.05802 1.874062 0.726770 3.529756
13.54067 15.31557 12.64499 2.486973 0.982518 -3.230396
14.17285 12.38950 15.47980 1.826183 3.634469 0.016352
12.03350 14.28449 14.40046 -1.344299 -3.110945 2.057115
2.77429 4.86969 2.91967 -0.064878 -2.418273 0.405005
0.63899 12.32581 1.86310 0.637547 0.694864 -0.219620
5.25396 2.12149 15.97871 0.610930 -2.296213 -0.561611
6.01802 3.94020 7.17720 -2.616657 5.545110 -0.283240
0.60267 11.30982 11.92917 3.084490 0.351868 -0.202537
4.67741 13.56079 16.07344 -0.454628 -0.448916 -0.122119
2.13773 15.33182 9.62019 -2.066704 5.157042 1.199294
8.74424 10.80548 4.57505 0.511742 -3.488087 1.750908
8.64980 2.42177 3.15384 -0.938239 -3.006586 -0.251013
7.56087 14.93643 6.50162 1.608084 -1.778424 1.409184
11.90778 0.96038 1.27600 0.465385 0.125220 -0.653870
12.57064 6.84015 4.66507 -9.174112 5.522708 -3.073209
13.56161 7.36979 10.08941 1.667871 -0.932467 -0.692613
13.63990 9.58504 11.43351 -2.753733 0.229935 -0.223437
2.01923 3.93719 15.50113 -0.720192 0.606577 0.242460
0.81306 8.56575 10.60501 0.719026 -0.006603 1.537646
8.29660 4.36785 7.21909 2.567088 -3.862152 -1.330554
6.30578 10.14545 16.65801 -2.101438 -4.179419 -1.235915
8.18232 16.17315 2.73197 -0.186343 -1.024664 -2.965711
7.96872 0.01135 4.89934 -0.631209 1.968712 2.166500
4.05569 7.05936 9.69218 -1.415441 -0.405067 -0.145630
1.29528 3.16214 11.80854 1.919990 -0.826816 -1.200009
7.42777 6.80986 13.34628 1.904033 -0.663429 0.996859
4.86114 9.23822 5.08639 -1.137477 -0.207663 0.915991
2.02753 9.37342 1.26519 -1.659106 -1.708956 0.539903
15.51074 6.31623 7.96663 0.451236 -1.248292 0.285205
1.59238 7.89379 7.67079 -0.849107 -1.157602 -0.339402
1.02113 10.77047 8.69855 -1.043003 0.874388 -1.150967
2.83860 13.68921 9.03379 2.746938 -6.902373 -3.328268
7.43252 10.75097 2.64605 -1.541572 -1.828728 -3.052805
7.04450 11.96705 0.19270 2.674515 5.609023 2.481953
9.76671 12.84094 4.73216 4.198798 5.931823 0.606176
8.09661 15.12331 16.16747 1.366470 -0.877364 0.606257
15.14473 13.10817 2.19818 0.292757 0.339912 -0.650312
5.33477 9.80997 9.84928 -0.312263 1.061896 0.786039
7.00588 12.79362 13.81583 -0.828238 -1.809536 -0.328992
12.12137 14.72927 2.61237 -0.698435 2.082061 0.815494
11.72532 1.29939 7.69733 0.683412 0.043755 -1.184254
0.10139 4.74039 13.15534 -3.162911 1.765306 1.774936
14.17298 6.67932 4.84103 14.142406 -0.731287 1.541160
15.29499 10.50401 12.57880 0.089316 0.712179 4.109536
12.78433 8.36066 16.47252 0.360330 0.473688 -0.041617
11.61915 12.89662 0.35656 0.244523 0.242431 0.554067
3.30438 5.41852 2.14919 0.397927 0.124418 -0.516175
1.68660 12.46013 2.12752 1.428344 -0.583872 -0.285094
4.61885 2.42076 16.81563 -0.192527 -0.138685 0.275465
2.22708 5.60155 3.50791 -0.333753 0.148527 0.446363
0.20719 11.68436 1.10516 0.203991 -1.140541 -1.167805
5.58297 3.02165 15.46416 0.136777 0.192623 -0.251590
6.10871 8.98360 4.67418 0.233881 0.349295 -0.547932
2.29629 10.08820 0.16774 -0.274889 0.898716 -0.060385
15.01265 7.44230 8.50765 0.350570 0.586367 -0.696736
2.43871 8.89087 7.40254 0.822126 -0.210387 0.088985
1.99162 10.45779 9.57520 0.658393 0.967644 -0.283429
3.97350 12.98980 9.15278 1.133591 -1.640460 -0.620926
6.92904 11.97438 2.88835 -0.621496 0.039748 0.141002
7.28243 12.53813 1.36993 1.085987 2.475951 0.123136
8.50521 13.23973 4.53926 -0.190242 -0.072421 0.336416
6.99925 15.72307 15.68728 -0.330312 -0.871631 -0.439066
14.41311 12.31347 2.97820 -0.923524 0.239334 0.300316
5.90479 10.03736 8.65859 0.925577 -0.119374 -0.060993
6.91762 13.96127 13.16860 0.291807 0.492521 0.457515
11.94275 13.48286 3.05860 0.668156 -0.329617 -0.085588
10.64113 1.07015 8.44405 0.059207 -0.072132 0.851981
0.36874 5.83675 12.43319 -0.583607 0.374123 -0.211993
13.52141 5.52626 5.09545 3.898261 -2.768678 2.062589
16.00461 10.25090 11.47952 0.395412 -0.501795 0.421852
11.47160 8.13249 16.37720 -0.553655 -0.595387 0.620207
11.70855 11.56022 0.29077 0.418672 -0.335886 -0.764459
6.98415 4.07138 6.75711 -2.293056 0.169844 -0.783488
6.08270 3.76445 8.25024 1.014978 2.397396 0.840243
5.54842 3.08446 6.68496 0.009422 1.869684 -2.920004
16.91300 11.43987 12.74618 0.622131 0.980496 0.184188
1.37490 12.07741 11.98559 0.374872 0.377327 -0.043489
0.07566 11.39970 10.98659 -0.016967 0.418390 -0.352969
5.72059 13.50647 15.74893 -0.475061 0.224662 -0.041302
4.32019 14.58929 16.00023 -0.227276 0.162095 -0.094456
4.60862 13.22981 0.11351 -0.079842 0.037481 0.115063
1.47905 14.57724 9.19549 -2.494989 1.416083 0.604790
2.50575 15.98604 8.82886 0.121957 0.447303 -0.135403
2.98121 14.85105 10.11539 0.377872 2.127279 2.439483
7.85680 10.27180 4.25071 -0.100209 -1.029878 1.496290
8.47717 11.49089 5.36917 -1.108678 -1.209715 0.339569
9.15893 11.37733 3.73951 -0.280303 -1.368419 -0.172216
9.56335 2.40808 3.74468 0.089444 -0.684670 -0.914500
8.81251 1.88554 2.22100 0.781570 -0.293694 0.412261
8.37643 3.44847 2.95650 1.110241 0.112841 0.398040
6.92211 15.52218 7.14906 -1.106150 0.331236 1.042119
7.34633 14.10285 5.83325 -0.540094 -0.928652 -0.083346
6.96629 15.45593 5.75407 -0.523300 0.618098 -0.648389
12.59220 1.13333 2.11293 0.079932 0.005098 0.034734
10.90899 1.28104 1.54745 -0.342024 0.170050 0.092270
11.89931 16.89957 1.02830 -0.058806 -0.281968 -0.180908
13.04488 6.10490 3.99985 -3.652776 -0.517802 -2.774129
12.93875 6.72604 5.69137 -3.499299 0.803315 2.177264
11.49073 6.69405 4.65692 -1.097740 -0.624599 0.289544
14.09217 8.30604 9.95459 0.371845 -0.480269 -0.581077
12.93890 7.42827 10.97896 -0.543709 -0.527004 -0.365127
14.27209 6.55764 10.19606 0.264798 -0.304817 0.321723
13.44231 10.08600 12.39132 -1.361949 -0.215451 -0.616072
13.77620 8.52704 11.60502 0.253027 0.521349 0.929289
14.54095 9.99604 10.99301 -1.069672 -0.213517 -1.540735
2.26035 4.19223 14.46516 -0.574665 -0.222565 0.315432
2.90946 3.57136 16.00650 -0.167723 0.051791 0.044917
1.25133 3.17183 15.51800 -0.614348 0.095872 -0.165438
1.35224 7.61745 10.59351 -0.206611 -0.227658 0.017265
16.74351 8.37584 10.70197 -0.264643 -0.152340 0.018652
1.00708 9.08787 9.66632 -0.296818 -0.883357 0.368931
7.89541 5.14910 6.55240 -0.909036 -1.415219 -4.227763
7.71891 4.33726 8.15008 -0.869142 -3.373167 1.245374
9.36202 4.56598 7.43166 3.140824 -3.503162 -1.452352
5.70764 11.04585 16.44099 -0.847301 -1.734862 -0.812611
7.35825 10.35474 16.47470 0.275499 -1.717043 -0.654844
5.97403 9.33347 16.01732 -0.261638 -0.529489 -0.356238
8.71768 15.96352 1.80525 0.032082 -0.230215 -0.449261
8.64411 0.02403 3.22319 0.248189 -0.442609 -1.267473
8.23451 15.30261 3.38387 0.439870 -0.279351 -0.345244
9.02858 16.92815 4.67081 0.205061 -0.175846 0.873164
7.43568 16.14833 4.50103 -0.025402 0.513093 0.632689
7.83397 0.05906 5.97805 0.170882 0.259449 0.118629
4.83082 6.30892 9.81354 -0.265264 -0.040160 0.362144
4.46381 7.91935 9.16508 -0.341881 -0.225225 -0.009619
3.68564 7.36296 10.67503 -0.029246 0.065279 0.134450
1.43161 2.09402 11.64634 0.391205 0.006592 0.021275
1.55889 3.39690 12.84476 0.497301 -0.617370 -0.470989
0.25621 3.42979 11.62396 0.329450 -0.620113 -0.675474
6.56160 6.89570 14.00755 0.528681 -0.091913 -0.128327
7.39010 7.57249 12.56676 1.091167 -0.658207 0.355315
7.43587 5.83340 12.88045 0.164601 -0.238802 0.010821
-----------------------------------------------------------------------------------
total drift: 0.033974 0.024539 -0.071660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.2872750549 eV
energy without entropy= -1798.2197706624 energy(sigma->0) = -1798.26477359
d Force = 0.1045031E-01[ 0.104E-01, 0.105E-01] d Energy = 0.1045359E-01-0.329E-05
d Force =-0.9932177E-01[-0.994E-01,-0.993E-01] d Ewald =-0.9932188E-01 0.106E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 30 -------------------------------------------
--------------------------------------------
Iteration 30( 1) number of electron 1312.0000281 magnetization
--------------------------------------------
Iteration 30( 2) number of electron 1312.0000281 magnetization
--------------------------------------------
Iteration 30( 3) number of electron 1312.0000281 magnetization
--------------------------------------------
Iteration 30( 4) number of electron 1312.0000281 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.1134979 -503.6863245 -538.3478882 -6.3347939 -3.5697990 41.4341351
in kB -172.5490843 -164.2570345 -175.5605093 -2.0658382 -1.1641463 13.5120765
external PRESSURE = -170.7888760 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.72 kB
total pressure = -168.07 kB
Total+kin. -169.677 -161.710 -172.812 -2.198 -1.009 13.436
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12306 1.34653 16.78360 0.218367 -0.759758 0.050516
4.14035 1.63380 6.54760 -2.378936 -0.995171 -1.515855
1.38248 3.75018 1.97386 -1.258605 -0.295298 -0.773023
4.16018 4.05711 4.13960 0.753931 0.490859 1.232147
1.77562 1.76744 8.61237 0.026629 0.976896 0.085038
4.09413 1.03241 14.66267 -0.999895 -0.753738 -1.367447
2.40340 4.13421 10.64726 0.646757 0.753272 -1.481307
4.58437 3.98290 13.03793 0.212802 -0.101528 -0.471008
1.39493 5.48099 16.38275 -1.153002 1.155476 0.839800
4.99380 5.44788 6.84733 -2.362817 1.214400 -1.038666
0.98015 10.59616 2.66129 -0.675647 -0.161971 2.113613
3.99258 10.73224 3.83748 -1.077447 1.033045 -1.747561
2.62905 6.34274 8.69265 0.746407 -2.202545 -0.145170
3.99714 6.59391 15.27563 -0.719127 0.470526 0.577532
1.40381 9.62167 12.04863 1.020976 -0.705634 1.671676
4.21202 9.19666 13.33708 -0.208868 0.304446 -0.434229
1.24529 13.26451 0.27523 -0.169348 1.146635 -0.981681
4.00610 13.25990 5.88549 -1.334324 -0.473510 -0.260957
1.52940 15.85489 2.12848 -0.361884 0.253466 -0.156408
4.11065 16.17621 4.30148 -0.392245 0.030064 -0.352110
1.48582 12.63320 7.77932 -0.661518 -0.341103 -3.401536
3.62699 12.44411 15.00101 -1.437204 -0.687140 -1.250766
1.20278 16.34145 10.87290 -2.624409 2.401919 2.588976
3.84066 15.29022 12.83131 -0.718235 -0.075091 0.283706
6.88336 1.21110 16.74574 0.760722 -0.808190 0.234174
8.16579 2.78795 6.41042 1.608684 -4.998569 -1.769881
7.01163 3.81470 2.00634 -0.869646 0.440156 -1.163491
10.06203 4.15633 4.24940 0.517566 -0.148182 -0.446990
6.65455 1.48826 8.76989 0.998233 -1.336022 1.511294
9.64617 1.55635 14.56507 0.107096 0.178017 -0.433788
7.19059 3.98405 11.03314 0.149757 -0.598205 0.454537
9.97423 4.17305 12.52985 0.334996 0.314936 0.167958
6.73046 6.66215 0.02229 0.716467 -0.225425 0.570859
9.77760 6.67055 6.79609 2.114877 3.126369 -0.338659
6.05993 9.65088 1.45320 -2.323413 -1.699664 0.446237
10.02395 9.58451 5.20273 0.898461 -0.440638 0.588862
7.09436 6.38469 8.91994 -1.928732 1.791270 1.627782
8.99427 7.03256 14.35358 1.944050 -0.036855 0.715945
6.78078 9.00862 11.19425 2.270469 0.035209 0.545624
9.73785 10.00450 12.46039 0.202776 -0.326687 -0.573128
8.04807 13.04971 15.66266 2.326299 0.843626 -0.724666
10.01654 12.21375 6.75453 0.540275 -0.216226 3.099738
6.38040 16.55814 2.34506 -1.679493 0.335343 -1.277891
7.27892 1.58365 4.11600 -2.044858 0.236085 0.097809
7.09768 13.62070 7.76438 0.352326 -1.861215 1.891235
10.46141 13.16712 13.94515 0.168132 -0.197120 0.143028
6.57480 15.69012 10.39009 0.688613 -0.863211 -0.594062
9.59654 15.92391 12.30427 0.363635 -0.365655 -0.008214
12.48548 1.94903 16.78507 0.784259 1.032064 -1.349409
16.02134 1.44027 6.61954 0.314831 -0.058340 0.275191
12.97571 4.37191 2.17434 -0.651660 -0.495073 -1.650369
15.86433 3.84024 4.27117 1.248922 -0.251378 0.275202
13.43646 1.47373 8.95439 1.438623 0.191717 2.367218
15.24575 1.38229 14.76496 -0.662833 -0.616386 0.049510
12.79734 4.41871 10.67470 -0.593868 0.489940 -0.186396
14.98760 4.45973 13.25714 -2.476252 0.694272 0.152222
13.58354 7.25917 1.11323 0.734407 -0.909326 1.187735
15.95328 6.64390 5.90449 4.266085 0.617129 0.224573
12.95486 8.57533 4.05110 0.189176 4.432877 -2.259877
15.86960 9.80762 4.92641 0.723654 -0.372191 -0.897093
12.47647 7.05051 8.59969 -4.182708 2.321624 2.329754
15.50926 6.68212 15.65613 -0.372941 -0.360010 0.133846
12.18866 9.87387 10.27134 -2.362515 0.421471 -2.900867
16.30903 9.71009 14.27336 2.250501 -1.353181 2.333429
13.00862 13.74363 15.99339 1.357827 0.142294 -1.326502
15.55862 12.87363 6.47756 0.175583 0.572886 -0.092493
14.09736 14.92646 1.84462 0.436028 0.825520 -0.650711
16.04997 15.64184 4.31138 0.071847 -0.239845 -1.034553
12.71745 12.95713 8.66930 -0.820191 0.005410 0.424507
15.96441 12.86023 15.13380 0.158086 -0.340026 0.203116
12.74068 15.72547 10.85515 0.401185 0.516122 0.203672
15.55606 15.38831 12.82017 0.340954 -0.126562 -0.931137
0.33830 16.97256 1.02091 3.854311 0.461952 -0.116374
3.19085 2.99469 5.50758 3.827107 -1.067029 -0.587288
2.26835 2.50991 0.80315 -4.073393 -0.333736 0.853913
4.97428 5.58674 4.98454 -1.444908 -2.744747 2.074542
5.57006 2.97915 3.19073 -1.217750 7.304074 -0.524441
2.81622 0.57613 7.54527 0.175709 4.109029 0.357082
0.40280 2.60426 7.46873 0.034857 -3.922339 0.587119
0.92301 1.10451 10.22124 2.023860 -2.555137 -2.786786
3.98510 2.09383 12.97700 1.368934 1.934862 3.181396
3.04296 3.05656 9.23375 -3.846195 -0.944312 1.421699
4.06656 4.67707 14.77883 3.111395 3.348278 -3.385042
6.49964 4.10842 12.84620 -2.881716 -0.753514 -3.219194
3.81114 4.97996 11.62292 -0.773412 -3.896802 1.423152
2.18675 0.50017 15.29027 1.337851 2.528183 1.925732
16.53115 2.37364 15.99483 0.209014 -3.945744 -0.868657
0.41864 4.96708 0.90772 3.918926 -1.186412 -0.732610
4.82065 12.46594 4.29893 -3.024982 -1.156929 2.242081
4.25339 10.16722 1.98463 3.611874 0.769585 2.679785
2.09039 10.81325 4.21062 1.878507 -0.924895 -3.888825
3.25321 5.10596 7.45395 2.494897 3.300743 0.849145
1.46274 5.48478 9.85386 3.732830 -1.006374 -0.730638
3.09685 7.77727 14.06854 4.651626 -0.004193 1.130401
4.71972 10.70608 14.65033 -3.462858 -0.101314 -2.362856
5.84295 8.25716 12.70441 -3.526362 4.911806 -2.042581
3.28398 9.88729 11.90810 -1.467918 -2.083917 3.560259
2.91132 6.55717 16.80669 -0.224183 -1.741122 -3.890634
0.31110 6.41716 15.15430 -1.763432 -0.562279 4.559665
3.33428 15.05153 5.61043 3.151580 -1.128447 -2.286182
2.44599 14.65795 0.89750 -3.874745 -0.268760 1.303134
5.14382 0.52971 5.29198 -4.353424 -0.996473 1.248967
5.27748 15.27751 3.15586 -0.452300 3.864627 1.069636
2.75115 0.02102 3.16466 0.412698 -3.880606 0.252106
2.36493 12.28139 6.13072 1.951008 2.996520 2.831623
16.84306 13.65194 7.62849 1.081429 -3.335016 -1.792233
3.09729 13.44640 13.37581 2.172596 1.376441 1.677233
4.92036 16.27334 14.18105 -3.667024 1.339260 -1.797260
4.85833 14.87229 11.13535 1.004453 2.149206 1.793989
2.21568 16.42566 12.54471 1.316617 -2.330247 -2.610336
2.05433 11.95553 16.03917 2.235262 3.619963 0.379881
16.70000 14.04205 16.42603 1.645505 -3.959820 -1.204470
6.17060 16.62655 0.52636 1.198708 3.176412 1.947080
9.56936 2.59809 5.25379 -0.755556 2.945157 4.469725
7.90447 2.31066 1.10169 -5.090308 0.361957 -4.338331
10.91137 5.49906 5.58453 -3.817561 -0.945386 0.439606
11.54521 3.33345 3.09786 0.827521 3.612215 0.259266
8.43217 4.95524 3.11935 0.213215 0.199077 0.246083
8.18204 1.43004 7.68524 -3.130506 2.431656 0.131867
5.29375 2.55176 7.90675 -2.241401 -10.099612 3.166822
5.98023 16.75201 8.91344 2.411010 1.438652 2.438786
8.83352 2.86688 13.42341 4.016005 -0.015887 0.474193
7.18204 2.09248 10.55860 -1.125469 2.867276 -2.580514
10.41217 5.74812 13.71940 -2.991900 -0.716781 -1.062558
11.66849 3.31688 11.87496 -1.201570 3.751348 -0.904025
8.97435 4.71078 11.02127 -2.115382 -2.622327 2.854722
8.15208 0.51775 15.38317 0.554003 3.937093 0.906341
6.13552 4.84300 0.50387 2.490033 2.201030 1.333942
8.96324 7.96911 5.66767 3.727182 0.326110 1.331767
6.46070 7.75460 1.65095 -0.196753 1.247710 -3.400711
10.80301 10.47077 6.67791 -2.698648 1.708284 -2.268184
11.26788 9.37698 3.69638 1.118279 -1.145753 3.749946
8.48852 5.58387 7.81376 2.010673 15.900196 7.855893
5.79380 7.01207 7.71884 1.573179 -3.666306 0.017888
6.14881 4.99716 9.86624 4.160384 -0.084645 1.219949
9.69509 8.95349 14.20512 -0.912469 -1.364557 -2.546607
7.89377 7.69735 10.21165 -3.552840 -0.139119 -0.647819
10.88571 11.70039 12.64603 -2.838988 -0.337033 2.374832
10.60100 9.00664 11.05590 0.992396 3.913905 1.705364
7.92027 10.46639 11.86762 1.461997 -3.938192 -0.081953
8.62445 6.65879 16.34324 -2.927102 0.808816 -1.826372
5.69571 7.36195 15.61133 -2.092931 -3.103670 2.209359
6.70697 2.66583 5.42595 4.311964 -2.574440 -1.656766
5.95108 1.16170 3.01535 3.083529 -6.557181 -0.802847
8.21279 12.03085 7.52460 1.076744 3.262599 -0.852790
5.12702 13.11477 7.61410 1.514882 0.621710 -2.596766
9.08513 14.32171 13.26497 4.353573 1.402567 -1.119286
7.57119 14.23710 9.60234 -3.131734 1.630786 -1.695414
10.64581 0.23750 13.46434 -4.015929 0.192848 0.019150
10.75481 15.37899 10.78687 1.601282 1.722153 3.131733
7.80245 16.73557 11.66734 0.814618 -3.551029 -1.218072
9.77617 12.42779 15.47383 -2.107180 2.139834 -3.040052
14.90886 2.59659 5.48991 3.810521 0.308516 -0.274245
13.57837 3.44377 0.50002 -3.143466 -0.843899 1.851042
16.95314 5.11273 5.28269 -3.616210 -0.032245 -0.947613
0.09944 2.79994 3.13346 -0.184602 3.889641 0.038672
14.55325 4.96798 3.28061 -0.708396 -4.038068 -1.091616
14.97034 0.54705 8.07218 -0.823865 3.710431 -1.428048
13.04397 0.66474 10.66636 0.494732 -2.349559 -2.963337
14.61986 2.52130 13.25813 2.075606 1.744480 2.991134
13.78236 3.38543 9.24216 -2.229076 -1.815659 2.366226
14.32297 5.37200 14.80319 3.308085 0.839913 -1.131701
14.16916 5.34956 11.70757 -1.126180 -4.197353 1.319322
13.60488 0.73273 15.68669 1.399400 3.968378 0.062128
10.82426 2.62807 15.85657 0.694594 -3.252126 -1.171120
12.24449 6.00130 1.66017 4.128948 -0.827801 0.532725
16.88686 8.34739 5.73962 -4.063864 0.316267 -1.717133
14.02802 8.51279 2.47917 -3.316415 -2.505029 0.630285
16.58990 11.56680 5.45257 -3.736263 -0.948768 1.430353
16.26044 9.74046 3.08734 2.526321 1.905887 3.228594
13.95589 9.61199 5.33210 1.528783 -1.451310 -3.265006
10.73652 7.61811 8.16282 -0.461733 -3.568025 -3.676274
11.62362 5.77960 9.82067 3.128378 -2.703437 -0.033788
15.01899 8.53919 15.24294 4.067293 -1.107124 -1.488932
12.60493 9.01781 8.59150 -0.838309 0.927202 3.122197
16.92858 11.19751 15.33862 -3.845437 0.299072 -2.397185
0.84276 8.80339 13.65698 -2.177446 3.268951 -1.357358
15.21477 6.41556 0.52339 -2.774527 2.507919 -2.322760
14.83875 14.34377 5.32062 3.515176 -0.612049 0.622612
13.96755 15.20448 16.91125 -1.571334 -2.795262 1.334435
16.95650 0.05443 5.49101 -3.515052 0.036364 0.074714
0.48682 14.73506 3.40237 -0.425946 4.131629 -0.508618
14.99745 16.36475 2.84240 0.301237 -3.496338 1.000729
14.05062 11.92979 7.52161 0.584068 3.710085 0.082631
11.17334 13.55105 7.62313 0.770586 -3.926977 0.189410
11.94544 11.85259 10.14678 2.181381 -1.207683 -3.074657
16.20186 13.57531 13.32550 -1.756558 2.200742 2.856923
13.63900 14.61797 9.42530 -3.523795 -1.046732 1.169154
16.27612 16.78370 14.09188 -3.398709 0.462636 -1.028821
16.35126 15.64158 11.05799 1.873105 0.726325 3.531247
13.54066 15.31563 12.64495 2.486651 0.982236 -3.230502
14.17283 12.38950 15.47982 1.825021 3.635023 0.016772
12.03347 14.28450 14.40045 -1.343863 -3.111758 2.058196
2.77434 4.86968 2.91969 -0.066708 -2.421955 0.405088
0.63910 12.32583 1.86310 0.635773 0.696202 -0.217905
5.25398 2.12147 15.97872 0.607703 -2.296864 -0.558161
6.01806 3.94032 7.17714 -2.617052 5.542765 -0.285792
0.60272 11.30984 11.92917 3.093655 0.350089 -0.206742
4.67736 13.56078 16.07336 -0.448969 -0.445597 -0.120176
2.13772 15.33186 9.62020 -2.068463 5.170658 1.210083
8.74428 10.80542 4.57509 0.517675 -3.487586 1.741355
8.64984 2.42172 3.15377 -0.935052 -3.008066 -0.250560
7.56087 14.93640 6.50159 1.611730 -1.783744 1.402347
11.90781 0.96039 1.27599 0.475673 0.124102 -0.652913
12.57055 6.84006 4.66504 -9.173679 5.520941 -3.072532
13.56162 7.36977 10.08947 1.658436 -0.933978 -0.692771
13.63990 9.58501 11.43348 -2.760049 0.238439 -0.214561
2.01923 3.93716 15.50105 -0.719610 0.612034 0.241811
0.81301 8.56576 10.60504 0.721808 -0.007182 1.532875
8.29665 4.36786 7.21910 2.572790 -3.857936 -1.331257
6.30582 10.14540 16.65800 -2.108113 -4.168976 -1.234167
8.18232 16.17323 2.73198 -0.186429 -1.024741 -2.967972
7.96873 0.01123 4.89941 -0.637511 1.970233 2.162823
4.05574 7.05932 9.69223 -1.419639 -0.402261 -0.147030
1.29536 3.16220 11.80849 1.921991 -0.828545 -1.194292
7.42769 6.80980 13.34630 1.902291 -0.652192 0.999949
4.86121 9.23822 5.08633 -1.141511 -0.207188 0.917435
2.02757 9.37339 1.26527 -1.659804 -1.709055 0.540429
15.51071 6.31620 7.96664 0.447980 -1.242579 0.286870
1.59238 7.89379 7.67079 -0.850319 -1.158938 -0.339238
1.02111 10.77045 8.69853 -1.039157 0.873525 -1.147373
2.83866 13.68921 9.03377 2.760385 -6.920663 -3.329965
7.43253 10.75100 2.64606 -1.541497 -1.824725 -3.051417
7.04449 11.96706 0.19267 2.671487 5.603509 2.476266
9.76671 12.84093 4.73219 4.200266 5.930448 0.606722
8.09659 15.12335 16.16747 1.367327 -0.878271 0.606562
15.14471 13.10817 2.19810 0.297209 0.343350 -0.654960
5.33472 9.80996 9.84930 -0.312143 1.061126 0.785609
7.00592 12.79360 13.81586 -0.827511 -1.813530 -0.327589
12.12134 14.72928 2.61233 -0.697983 2.082937 0.814098
11.72532 1.29944 7.69732 0.684349 0.044678 -1.185588
0.10138 4.74044 13.15536 -3.161393 1.763157 1.774968
14.17301 6.67930 4.84105 14.143618 -0.727801 1.542699
15.29505 10.50401 12.57881 0.085952 0.713733 4.113707
12.78434 8.36062 16.47253 0.364722 0.475638 -0.040899
11.61919 12.89664 0.35655 0.243487 0.241610 0.554387
3.30407 5.41867 2.14924 0.400805 0.125691 -0.519052
1.68665 12.46013 2.12741 1.431557 -0.583946 -0.284150
4.61886 2.42066 16.81580 -0.190753 -0.139243 0.272539
2.22705 5.60143 3.50779 -0.335634 0.150340 0.449121
0.20769 11.68420 1.10524 0.202602 -1.142888 -1.171120
5.58287 3.02158 15.46415 0.137341 0.194513 -0.252230
6.10858 8.98358 4.67409 0.237995 0.348482 -0.549397
2.29610 10.08827 0.16786 -0.274580 0.898843 -0.061291
15.01268 7.44253 8.50782 0.352729 0.580777 -0.699187
2.43868 8.89082 7.40257 0.823189 -0.208967 0.088570
1.99191 10.45786 9.57521 0.653906 0.968429 -0.287170
3.97354 12.98970 9.15264 1.127249 -1.644073 -0.625086
6.92904 11.97465 2.88824 -0.619593 0.035531 0.140438
7.28232 12.53804 1.36969 1.087256 2.478304 0.128311
8.50528 13.23969 4.53919 -0.192084 -0.071758 0.336410
6.99915 15.72288 15.68729 -0.331199 -0.870740 -0.439266
14.41340 12.31346 2.97796 -0.927473 0.235470 0.304517
5.90464 10.03740 8.65855 0.925361 -0.119486 -0.060445
6.91724 13.96098 13.16846 0.291992 0.495953 0.456352
11.94275 13.48293 3.05852 0.667988 -0.331101 -0.084822
10.64119 1.06983 8.44389 0.057670 -0.072641 0.853078
0.36847 5.83679 12.43318 -0.583081 0.375048 -0.212751
13.52135 5.52639 5.09556 3.898631 -2.769383 2.064053
16.00460 10.25102 11.47974 0.398214 -0.503210 0.416959
11.47187 8.13227 16.37702 -0.559261 -0.596506 0.620052
11.70876 11.56028 0.29069 0.418418 -0.336760 -0.764126
6.98414 4.07129 6.75690 -2.292955 0.170994 -0.782311
6.08230 3.76455 8.25015 1.015808 2.397744 0.841952
5.54844 3.08454 6.68489 0.009147 1.870158 -2.917838
16.91355 11.43999 12.74607 0.613179 0.981441 0.194081
1.37502 12.07736 11.98548 0.375723 0.377295 -0.043627
0.07565 11.39987 10.98685 -0.019559 0.418415 -0.358286
5.72079 13.50652 15.74893 -0.481441 0.225433 -0.040086
4.32004 14.58940 16.00050 -0.225736 0.158586 -0.094816
4.60865 13.22964 0.11344 -0.079839 0.037761 0.113807
1.47921 14.57729 9.19543 -2.492584 1.419171 0.606910
2.50585 15.98624 8.82894 0.120177 0.443848 -0.131956
2.98122 14.85130 10.11558 0.367704 2.131399 2.432853
7.85680 10.27194 4.25085 -0.103859 -1.031887 1.493638
8.47725 11.49075 5.36889 -1.110779 -1.203344 0.347816
9.15901 11.37755 3.73961 -0.281396 -1.371490 -0.171427
9.56338 2.40800 3.74482 0.087346 -0.686294 -0.916178
8.81249 1.88527 2.22090 0.781141 -0.290377 0.415517
8.37675 3.44858 2.95681 1.107074 0.111981 0.394761
6.92226 15.52201 7.14886 -1.110864 0.336020 1.047725
7.34640 14.10266 5.83334 -0.539332 -0.926774 -0.082415
6.96625 15.45589 5.75401 -0.522435 0.616603 -0.647776
12.59243 1.13332 2.11297 0.076586 0.004488 0.031226
10.90925 1.28120 1.54720 -0.348861 0.171837 0.095129
11.89932 16.89957 1.02826 -0.058992 -0.281607 -0.180674
13.04502 6.10471 3.99983 -3.654505 -0.514712 -2.771517
12.93868 6.72624 5.69141 -3.500040 0.803999 2.173134
11.49059 6.69406 4.65705 -1.095507 -0.624470 0.287667
14.09203 8.30585 9.95469 0.375528 -0.473850 -0.582154
12.93879 7.42831 10.97895 -0.543639 -0.526709 -0.365297
14.27185 6.55766 10.19616 0.268988 -0.309131 0.321948
13.44215 10.08610 12.39152 -1.359551 -0.219045 -0.623295
13.77644 8.52729 11.60512 0.252965 0.513223 0.929914
14.54078 9.99604 10.99314 -1.064224 -0.210534 -1.543322
2.26030 4.19241 14.46508 -0.574438 -0.223399 0.316782
2.90934 3.57147 16.00657 -0.165041 0.050712 0.045125
1.25145 3.17187 15.51796 -0.617546 0.092796 -0.165641
1.35236 7.61752 10.59313 -0.207585 -0.227019 0.019131
16.74349 8.37571 10.70186 -0.265215 -0.152433 0.018654
1.00718 9.08782 9.66624 -0.298122 -0.883222 0.371402
7.89522 5.14910 6.55227 -0.906986 -1.417214 -4.223887
7.71882 4.33690 8.15000 -0.866917 -3.370633 1.244711
9.36240 4.56607 7.43150 3.132018 -3.502299 -1.453197
5.70727 11.04594 16.44078 -0.840205 -1.742642 -0.809332
7.35821 10.35478 16.47452 0.277034 -1.717102 -0.655133
5.97392 9.33332 16.01762 -0.261535 -0.530888 -0.358536
8.71775 15.96360 1.80530 0.031657 -0.230473 -0.449603
8.64429 0.02395 3.22314 0.248168 -0.440380 -1.265569
8.23444 15.30270 3.38380 0.440142 -0.281340 -0.343798
9.02847 16.92810 4.67099 0.209099 -0.176786 0.871609
7.43551 16.14828 4.50096 -0.023857 0.514822 0.633814
7.83383 0.05902 5.97800 0.170502 0.259225 0.121735
4.83081 6.30902 9.81354 -0.262173 -0.043751 0.362744
4.46380 7.91916 9.16483 -0.341981 -0.224393 -0.008031
3.68555 7.36284 10.67508 -0.028256 0.066102 0.133494
1.43154 2.09399 11.64651 0.390673 0.007835 0.020167
1.55926 3.39669 12.84481 0.495154 -0.615955 -0.473713
0.25636 3.42997 11.62397 0.327250 -0.619699 -0.675334
6.56158 6.89573 14.00783 0.531017 -0.091273 -0.132235
7.39042 7.57223 12.56642 1.089296 -0.659378 0.358611
7.43578 5.83360 12.88057 0.164566 -0.248361 0.007526
-----------------------------------------------------------------------------------
total drift: 0.037635 0.021489 -0.068546
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.2980869618 eV
energy without entropy= -1798.2308590271 energy(sigma->0) = -1798.27567765
d Force = 0.1081728E-01[ 0.108E-01, 0.109E-01] d Energy = 0.1081191E-01 0.538E-05
d Force =-0.9852669E-01[-0.986E-01,-0.985E-01] d Ewald =-0.9852639E-01-0.295E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 31 -------------------------------------------
--------------------------------------------
Iteration 31( 1) number of electron 1312.0000280 magnetization
--------------------------------------------
Iteration 31( 2) number of electron 1312.0000280 magnetization
--------------------------------------------
Iteration 31( 3) number of electron 1312.0000280 magnetization
--------------------------------------------
Iteration 31( 4) number of electron 1312.0000280 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.1022572 -503.6844379 -538.3468543 -6.3165332 -3.5684021 41.4176469
in kB -172.5454186 -164.2564193 -175.5601721 -2.0598832 -1.1636908 13.5066995
external PRESSURE = -170.7873367 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.73 kB
total pressure = -168.06 kB
Total+kin. -169.671 -161.705 -172.810 -2.193 -1.008 13.431
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12308 1.34647 16.78362 0.218102 -0.758606 0.050096
4.14032 1.63379 6.54762 -2.377570 -0.994902 -1.515503
1.38244 3.75015 1.97386 -1.257984 -0.295264 -0.772616
4.16015 4.05711 4.13957 0.755350 0.490401 1.232286
1.77562 1.76744 8.61242 0.026809 0.976602 0.084793
4.09408 1.03240 14.66268 -0.999282 -0.753680 -1.367078
2.40340 4.13417 10.64726 0.647654 0.754849 -1.482386
4.58431 3.98292 13.03788 0.213653 -0.101639 -0.470413
1.39495 5.48097 16.38279 -1.153204 1.155054 0.838818
4.99383 5.44785 6.84730 -2.363425 1.215773 -1.039049
0.98014 10.59618 2.66128 -0.675239 -0.161706 2.114683
3.99260 10.73225 3.83749 -1.078173 1.033005 -1.747848
2.62907 6.34280 8.69266 0.746376 -2.203952 -0.145065
3.99716 6.59394 15.27563 -0.719834 0.469223 0.577140
1.40375 9.62164 12.04858 1.022290 -0.705269 1.672063
4.21203 9.19662 13.33712 -0.209474 0.304839 -0.436007
1.24526 13.26449 0.27522 -0.168666 1.146275 -0.980708
4.00614 13.25989 5.88546 -1.334463 -0.473668 -0.261029
1.52937 15.85488 2.12845 -0.360937 0.253549 -0.156508
4.11057 16.17618 4.30148 -0.391257 0.030012 -0.352534
1.48585 12.63320 7.77929 -0.663744 -0.341024 -3.401498
3.62704 12.44414 15.00102 -1.438592 -0.688416 -1.252026
1.20282 16.34143 10.87289 -2.625787 2.402004 2.590856
3.84060 15.29027 12.83134 -0.717588 -0.075239 0.283525
6.88330 1.21111 16.74576 0.761702 -0.808659 0.233748
8.16578 2.78794 6.41038 1.609899 -4.997924 -1.768169
7.01163 3.81467 2.00632 -0.867838 0.439238 -1.162588
10.06199 4.15633 4.24938 0.518146 -0.147352 -0.447462
6.65450 1.48825 8.76993 0.998130 -1.335513 1.510497
9.64613 1.55639 14.56506 0.106547 0.177903 -0.432788
7.19058 3.98406 11.03315 0.149442 -0.598486 0.454846
9.97427 4.17304 12.52984 0.334330 0.314771 0.168345
6.73046 6.66216 0.02229 0.715703 -0.226459 0.571178
9.77758 6.67058 6.79609 2.113831 3.125216 -0.338289
6.05991 9.65087 1.45323 -2.322148 -1.697750 0.445978
10.02393 9.58451 5.20278 0.898218 -0.439682 0.588643
7.09437 6.38469 8.92001 -1.928942 1.789730 1.626430
8.99421 7.03255 14.35361 1.944862 -0.037891 0.715735
6.78077 9.00861 11.19423 2.269348 0.035578 0.545541
9.73788 10.00446 12.46035 0.201614 -0.327498 -0.573968
8.04807 13.04970 15.66271 2.323860 0.846225 -0.723439
10.01653 12.21377 6.75462 0.539188 -0.216674 3.097678
6.38038 16.55813 2.34507 -1.678853 0.335719 -1.278300
7.27895 1.58367 4.11601 -2.044536 0.234035 0.097330
7.09765 13.62064 7.76439 0.352436 -1.861478 1.890962
10.46144 13.16716 13.94510 0.165817 -0.197489 0.141601
6.57483 15.69016 10.39008 0.688632 -0.863431 -0.593479
9.59651 15.92388 12.30430 0.363654 -0.363863 -0.008284
12.48548 1.94903 16.78504 0.784321 1.032442 -1.349934
16.02137 1.44025 6.61951 0.315133 -0.057753 0.274756
12.97568 4.37189 2.17432 -0.651906 -0.495953 -1.650176
15.86432 3.84024 4.27119 1.248773 -0.251858 0.274469
13.43648 1.47371 8.95434 1.439264 0.192039 2.368173
15.24576 1.38229 14.76492 -0.663142 -0.615359 0.049864
12.79733 4.41876 10.67470 -0.594611 0.490380 -0.186024
14.98760 4.45971 13.25715 -2.474821 0.694489 0.152790
13.58359 7.25919 1.11325 0.734572 -0.910269 1.189221
15.95330 6.64395 5.90451 4.268453 0.619289 0.228990
12.95488 8.57535 4.05117 0.186710 4.434552 -2.262349
15.86965 9.80758 4.92643 0.723160 -0.371654 -0.897838
12.47641 7.05054 8.59967 -4.181448 2.322290 2.330728
15.50928 6.68213 15.65610 -0.372325 -0.360511 0.133742
12.18866 9.87388 10.27134 -2.361367 0.420855 -2.901291
16.30907 9.71008 14.27333 2.250343 -1.353215 2.332094
13.00863 13.74361 15.99337 1.360532 0.144052 -1.328937
15.55863 12.87360 6.47755 0.176227 0.572275 -0.091199
14.09739 14.92645 1.84460 0.438106 0.826086 -0.650132
16.04999 15.64183 4.31143 0.073107 -0.240669 -1.033914
12.71741 12.95714 8.66933 -0.819213 0.004836 0.423813
15.96437 12.86021 15.13378 0.161821 -0.340139 0.202739
12.74070 15.72546 10.85514 0.401079 0.515468 0.203924
15.55607 15.38831 12.82019 0.341510 -0.125458 -0.931898
0.33828 16.97256 1.02095 3.854327 0.461350 -0.116411
3.19087 2.99475 5.50761 3.826631 -1.067367 -0.587337
2.26830 2.50990 0.80309 -4.073022 -0.334146 0.853925
4.97428 5.58667 4.98454 -1.445032 -2.744013 2.073727
5.56999 2.97916 3.19077 -1.219258 7.303490 -0.523059
2.81623 0.57612 7.54526 0.175554 4.109315 0.357057
0.40281 2.60421 7.46879 0.034681 -3.922279 0.586870
0.92296 1.10449 10.22125 2.024171 -2.555379 -2.786720
3.98510 2.09382 12.97701 1.368387 1.935153 3.181014
3.04297 3.05655 9.23376 -3.846207 -0.944299 1.421398
4.06654 4.67716 14.77885 3.111177 3.348409 -3.384828
6.49961 4.10842 12.84620 -2.881574 -0.753157 -3.219290
3.81109 4.97999 11.62295 -0.773359 -3.897211 1.422963
2.18677 0.50013 15.29023 1.337829 2.527969 1.925643
16.53123 2.37365 15.99479 0.208867 -3.946069 -0.868428
0.41866 4.96709 0.90774 3.918844 -1.186575 -0.732379
4.82064 12.46599 4.29896 -3.024888 -1.156706 2.242300
4.25333 10.16727 1.98467 3.612385 0.769362 2.679505
2.09039 10.81326 4.21061 1.878547 -0.924869 -3.888271
3.25318 5.10598 7.45394 2.495296 3.300679 0.849165
1.46274 5.48480 9.85389 3.732504 -1.006809 -0.730707
3.09687 7.77730 14.06851 4.651868 -0.004125 1.130610
4.71976 10.70613 14.65039 -3.462736 -0.100796 -2.362723
5.84292 8.25722 12.70434 -3.524552 4.910262 -2.041501
3.28399 9.88732 11.90808 -1.467829 -2.084119 3.560148
2.91131 6.55712 16.80665 -0.223822 -1.740667 -3.890333
0.31113 6.41716 15.15437 -1.763729 -0.561871 4.559610
3.33430 15.05159 5.61043 3.151147 -1.128259 -2.286479
2.44604 14.65787 0.89750 -3.875305 -0.268116 1.302851
5.14379 0.52980 5.29197 -4.353518 -0.996240 1.249381
5.27751 15.27752 3.15581 -0.452612 3.863820 1.069791
2.75118 0.02097 3.16457 0.411868 -3.880411 0.252544
2.36489 12.28139 6.13073 1.951349 2.996483 2.831645
16.84303 13.65191 7.62850 1.080948 -3.334397 -1.792930
3.09727 13.44644 13.37580 2.172754 1.376539 1.677332
4.92039 16.27341 14.18101 -3.667600 1.338682 -1.797060
4.85836 14.87228 11.13540 1.004143 2.149344 1.793813
2.21566 16.42564 12.54468 1.316509 -2.330084 -2.610191
2.05434 11.95551 16.03919 2.235010 3.620365 0.379821
16.70003 14.04204 16.42604 1.643900 -3.959736 -1.205201
6.17061 16.62659 0.52630 1.198646 3.176136 1.947306
9.56931 2.59807 5.25385 -0.755498 2.944108 4.469518
7.90449 2.31068 1.10164 -5.090443 0.361913 -4.337691
10.91137 5.49906 5.58447 -3.816945 -0.943852 0.440402
11.54519 3.33344 3.09785 0.828881 3.612154 0.258412
8.43218 4.95523 3.11938 0.213213 0.197343 0.245964
8.18207 1.43007 7.68532 -3.130642 2.431452 0.131381
5.29378 2.55173 7.90675 -2.241504 -10.102177 3.167026
5.98026 16.75212 8.91339 2.410612 1.437902 2.439040
8.83348 2.86690 13.42346 4.016134 -0.015909 0.473704
7.18203 2.09247 10.55862 -1.125691 2.867165 -2.580935
10.41219 5.74815 13.71941 -2.991921 -0.716573 -1.062591
11.66852 3.31688 11.87497 -1.201433 3.751312 -0.904307
8.97435 4.71075 11.02123 -2.115406 -2.621874 2.854878
8.15212 0.51777 15.38317 0.554075 3.936814 0.905884
6.13553 4.84298 0.50388 2.489629 2.202296 1.332957
8.96317 7.96906 5.66767 3.727665 0.325717 1.332007
6.46071 7.75462 1.65096 -0.196604 1.247188 -3.400553
10.80302 10.47078 6.67787 -2.698434 1.707760 -2.267617
11.26786 9.37698 3.69630 1.118544 -1.145821 3.750163
8.48843 5.58384 7.81377 2.008751 15.895504 7.855911
5.79378 7.01203 7.71886 1.573378 -3.665927 0.018135
6.14873 4.99718 9.86628 4.161033 -0.084596 1.219708
9.69509 8.95346 14.20517 -0.912436 -1.364158 -2.546369
7.89379 7.69737 10.21167 -3.552755 -0.139489 -0.647886
10.88577 11.70040 12.64604 -2.838881 -0.335704 2.375845
10.60098 9.00664 11.05586 0.991983 3.914333 1.706131
7.92025 10.46637 11.86756 1.462744 -3.938114 -0.081491
8.62450 6.65876 16.34320 -2.927032 0.809681 -1.826494
5.69572 7.36193 15.61128 -2.092906 -3.103362 2.209855
6.70701 2.66585 5.42599 4.310723 -2.574755 -1.657710
5.95114 1.16163 3.01530 3.082805 -6.554940 -0.802228
8.21284 12.03076 7.52455 1.076981 3.263129 -0.852076
5.12699 13.11477 7.61410 1.514442 0.621536 -2.596039
9.08512 14.32179 13.26498 4.354070 1.401097 -1.118890
7.57121 14.23706 9.60244 -3.131674 1.631291 -1.695630
10.64582 0.23752 13.46431 -4.015620 0.191905 0.018795
10.75482 15.37893 10.78695 1.601175 1.722094 3.131303
7.80243 16.73555 11.66734 0.814783 -3.551130 -1.218227
9.77612 12.42783 15.47378 -2.104757 2.139480 -3.039740
14.90892 2.59656 5.48989 3.810429 0.307877 -0.273660
13.57836 3.44372 0.49997 -3.143424 -0.843374 1.851201
16.95314 5.11270 5.28272 -3.617356 -0.030332 -0.947436
0.09953 2.79988 3.13353 -0.184935 3.889816 0.038223
14.55324 4.96792 3.28059 -0.708388 -4.037554 -1.091163
14.97034 0.54699 8.07214 -0.824359 3.710689 -1.427809
13.04395 0.66472 10.66635 0.494821 -2.349324 -2.964022
14.61987 2.52131 13.25822 2.075558 1.744118 2.990465
13.78230 3.38547 9.24208 -2.228547 -1.816838 2.366035
14.32302 5.37198 14.80323 3.307762 0.840232 -1.131748
14.16920 5.34961 11.70756 -1.126456 -4.198089 1.319236
13.60479 0.73280 15.68669 1.399957 3.967350 0.061987
10.82428 2.62806 15.85662 0.694929 -3.251887 -1.171174
12.24446 6.00132 1.66021 4.129390 -0.827514 0.532018
16.88685 8.34734 5.73963 -4.063610 0.315743 -1.717077
14.02799 8.51289 2.47920 -3.315948 -2.505473 0.629398
16.58986 11.56688 5.45256 -3.736083 -0.948910 1.430372
16.26039 9.74046 3.08738 2.526296 1.905877 3.228841
13.95591 9.61194 5.33213 1.528645 -1.452240 -3.265009
10.73648 7.61811 8.16284 -0.461827 -3.567932 -3.676078
11.62362 5.77956 9.82067 3.128471 -2.703469 -0.033564
15.01903 8.53921 15.24296 4.067143 -1.107057 -1.488748
12.60493 9.01781 8.59147 -0.838460 0.926630 3.122467
16.92856 11.19753 15.33864 -3.846120 0.299940 -2.396903
0.84279 8.80337 13.65696 -2.177693 3.268993 -1.356945
15.21472 6.41557 0.52335 -2.774812 2.508371 -2.322286
14.83874 14.34374 5.32061 3.515039 -0.610842 0.621774
13.96754 15.20446 16.91135 -1.572461 -2.796278 1.334352
16.95650 0.05444 5.49101 -3.515679 0.036285 0.074833
0.48681 14.73511 3.40241 -0.426878 4.131562 -0.508400
14.99748 16.36469 2.84236 0.299369 -3.497081 1.000185
14.05056 11.92982 7.52163 0.583766 3.710133 0.082547
11.17333 13.55104 7.62310 0.770425 -3.926566 0.189902
11.94551 11.85263 10.14684 2.180554 -1.207644 -3.074825
16.20187 13.57535 13.32553 -1.757365 2.200273 2.857489
13.63895 14.61796 9.42526 -3.523966 -1.046016 1.169477
16.27608 16.78372 14.09181 -3.398765 0.462123 -1.028613
16.35123 15.64165 11.05797 1.872924 0.725895 3.531506
13.54065 15.31568 12.64491 2.486404 0.981868 -3.230359
14.17281 12.38950 15.47984 1.822322 3.635675 0.017780
12.03344 14.28451 14.40044 -1.343060 -3.112949 2.060569
2.77440 4.86967 2.91971 -0.068554 -2.425535 0.405196
0.63921 12.32585 1.86310 0.634176 0.697936 -0.216350
5.25399 2.12144 15.97873 0.604433 -2.297685 -0.554776
6.01809 3.94045 7.17708 -2.617742 5.540858 -0.289403
0.60278 11.30985 11.92917 3.103141 0.348761 -0.210467
4.67731 13.56077 16.07327 -0.443538 -0.442230 -0.118516
2.13772 15.33190 9.62022 -2.061260 5.166803 1.203464
8.74432 10.80536 4.57512 0.519634 -3.491491 1.732928
8.64988 2.42167 3.15370 -0.932214 -3.009362 -0.250307
7.56088 14.93636 6.50156 1.615717 -1.789144 1.395787
11.90785 0.96040 1.27598 0.485775 0.122230 -0.651756
12.57047 6.83997 4.66501 -9.159839 5.520520 -3.074436
13.56163 7.36976 10.08953 1.649093 -0.935397 -0.692547
13.63991 9.58497 11.43345 -2.768024 0.247623 -0.206022
2.01923 3.93714 15.50098 -0.718998 0.617460 0.241028
0.81295 8.56576 10.60506 0.724665 -0.007606 1.528169
8.29669 4.36786 7.21912 2.577909 -3.853004 -1.332172
6.30585 10.14534 16.65800 -2.115090 -4.160649 -1.235686
8.18232 16.17330 2.73199 -0.186317 -1.025058 -2.970150
7.96873 0.01110 4.89947 -0.643812 1.971244 2.159134
4.05580 7.05928 9.69229 -1.423714 -0.399174 -0.148311
1.29544 3.16225 11.80843 1.923565 -0.831197 -1.189421
7.42762 6.80973 13.34632 1.900521 -0.640669 1.003032
4.86127 9.23823 5.08627 -1.145897 -0.206569 0.919302
2.02761 9.37337 1.26534 -1.660262 -1.708857 0.540604
15.51069 6.31617 7.96665 0.445574 -1.237162 0.289002
1.59238 7.89379 7.67078 -0.850984 -1.160215 -0.338809
1.02108 10.77043 8.69850 -1.033997 0.872989 -1.143355
2.83871 13.68920 9.03375 2.755263 -6.908989 -3.326497
7.43253 10.75103 2.64607 -1.544338 -1.820361 -3.050114
7.04449 11.96707 0.19265 2.671012 5.600283 2.469539
9.76672 12.84091 4.73222 4.202891 5.932754 0.607682
8.09657 15.12339 16.16747 1.368444 -0.879188 0.606058
15.14468 13.10816 2.19802 0.300856 0.347511 -0.659731
5.33467 9.80994 9.84933 -0.311821 1.060949 0.785271
7.00597 12.79358 13.81590 -0.826735 -1.817448 -0.326659
12.12132 14.72929 2.61230 -0.698400 2.083098 0.812768
11.72532 1.29950 7.69731 0.685414 0.044754 -1.187190
0.10138 4.74048 13.15538 -3.161938 1.761864 1.774705
14.17304 6.67928 4.84106 14.132695 -0.730043 1.538190
15.29510 10.50401 12.57883 0.083528 0.714902 4.119863
12.78435 8.36058 16.47254 0.369237 0.478014 -0.040887
11.61924 12.89666 0.35653 0.241719 0.240993 0.555007
3.30376 5.41883 2.14929 0.403674 0.127001 -0.521915
1.68671 12.46012 2.12730 1.434665 -0.584180 -0.283370
4.61887 2.42055 16.81597 -0.189032 -0.139799 0.269642
2.22703 5.60131 3.50768 -0.337557 0.152278 0.451957
0.20818 11.68403 1.10532 0.201509 -1.145368 -1.174469
5.58277 3.02150 15.46414 0.137925 0.196430 -0.252894
6.10844 8.98355 4.67399 0.242257 0.347695 -0.550886
2.29591 10.08835 0.16798 -0.274282 0.898971 -0.062099
15.01270 7.44275 8.50799 0.355114 0.575085 -0.701760
2.43865 8.89077 7.40261 0.824199 -0.207606 0.088226
1.99220 10.45793 9.57522 0.649552 0.969242 -0.290726
3.97359 12.98959 9.15251 1.129040 -1.641858 -0.623209
6.92904 11.97492 2.88812 -0.617447 0.031262 0.139086
7.28221 12.53794 1.36946 1.088385 2.481311 0.134081
8.50536 13.23965 4.53913 -0.193258 -0.071415 0.336291
6.99905 15.72268 15.68730 -0.331465 -0.869984 -0.439454
14.41369 12.31346 2.97772 -0.931607 0.231499 0.308867
5.90449 10.03744 8.65851 0.925103 -0.119571 -0.059798
6.91686 13.96069 13.16832 0.292259 0.499220 0.454986
11.94275 13.48300 3.05845 0.667751 -0.332357 -0.083682
10.64125 1.06952 8.44372 0.056035 -0.073310 0.854229
0.36821 5.83684 12.43317 -0.582771 0.375558 -0.213038
13.52129 5.52651 5.09566 3.898094 -2.771495 2.063993
16.00458 10.25114 11.47995 0.401027 -0.504419 0.412255
11.47214 8.13206 16.37684 -0.564820 -0.597618 0.619786
11.70897 11.56034 0.29061 0.418281 -0.337419 -0.763446
6.98412 4.07120 6.75668 -2.293142 0.172272 -0.781073
6.08190 3.76465 8.25006 1.016689 2.397988 0.843122
5.54846 3.08462 6.68481 0.009330 1.871932 -2.915341
16.91411 11.44012 12.74596 0.604820 0.982299 0.203297
1.37513 12.07731 11.98537 0.376543 0.377057 -0.043971
0.07564 11.40003 10.98711 -0.021967 0.418440 -0.363320
5.72098 13.50658 15.74894 -0.487776 0.226178 -0.038815
4.31989 14.58950 16.00077 -0.224202 0.154925 -0.095226
4.60868 13.22947 0.11336 -0.079835 0.038066 0.112421
1.47938 14.57735 9.19537 -2.496912 1.415916 0.604369
2.50595 15.98644 8.82902 0.119264 0.442260 -0.131021
2.98123 14.85155 10.11577 0.371374 2.126739 2.432416
7.85680 10.27208 4.25099 -0.103609 -1.033193 1.493692
8.47734 11.49062 5.36861 -1.111892 -1.197822 0.355150
9.15910 11.37776 3.73971 -0.282704 -1.374869 -0.169544
9.56340 2.40791 3.74496 0.085578 -0.687488 -0.917531
8.81247 1.88500 2.22080 0.780695 -0.287096 0.418560
8.37708 3.44868 2.95713 1.104084 0.112880 0.391656
6.92242 15.52185 7.14866 -1.115641 0.341232 1.053625
7.34646 14.10246 5.83343 -0.538393 -0.925200 -0.081876
6.96621 15.45585 5.75395 -0.522081 0.615170 -0.647363
12.59265 1.13330 2.11301 0.073129 0.003869 0.027667
10.90950 1.28135 1.54696 -0.355530 0.173480 0.097971
11.89933 16.89957 1.02822 -0.059290 -0.281169 -0.180544
13.04516 6.10451 3.99981 -3.656376 -0.514108 -2.770728
12.93861 6.72644 5.69145 -3.498180 0.802284 2.175346
11.49044 6.69408 4.65719 -1.096534 -0.625056 0.289233
14.09190 8.30566 9.95478 0.379124 -0.467611 -0.583079
12.93868 7.42835 10.97894 -0.543234 -0.526436 -0.365574
14.27161 6.55769 10.19626 0.273039 -0.313209 0.322210
13.44198 10.08620 12.39172 -1.356939 -0.223076 -0.631364
13.77668 8.52754 11.60521 0.252876 0.505325 0.930501
14.54061 9.99604 10.99327 -1.059162 -0.207555 -1.545549
2.26025 4.19259 14.46501 -0.574193 -0.224199 0.317965
2.90922 3.57159 16.00665 -0.162263 0.049564 0.045371
1.25157 3.17192 15.51792 -0.620829 0.089616 -0.165858
1.35248 7.61759 10.59274 -0.208415 -0.226568 0.020990
16.74348 8.37559 10.70175 -0.265921 -0.152541 0.018669
1.00728 9.08778 9.66617 -0.299326 -0.882950 0.373705
7.89503 5.14909 6.55214 -0.904600 -1.419559 -4.219893
7.71873 4.33653 8.14993 -0.864780 -3.368112 1.243969
9.36279 4.56616 7.43133 3.123122 -3.501254 -1.454150
5.70690 11.04603 16.44057 -0.832059 -1.750883 -0.806391
7.35818 10.35481 16.47434 0.276459 -1.717390 -0.655448
5.97381 9.33316 16.01792 -0.262006 -0.532146 -0.359739
8.71782 15.96368 1.80534 0.031209 -0.230720 -0.449961
8.64448 0.02387 3.22309 0.248111 -0.438164 -1.263669
8.23437 15.30279 3.38373 0.440411 -0.283277 -0.342364
9.02836 16.92805 4.67118 0.213357 -0.177787 0.870091
7.43533 16.14822 4.50089 -0.022307 0.516563 0.634896
7.83369 0.05899 5.97795 0.170092 0.259053 0.124953
4.83080 6.30912 9.81355 -0.259101 -0.047262 0.363361
4.46379 7.91897 9.16459 -0.342146 -0.223654 -0.006412
3.68545 7.36272 10.67513 -0.027273 0.066905 0.132451
1.43146 2.09395 11.64667 0.390515 0.009316 0.018968
1.55963 3.39648 12.84486 0.492558 -0.614736 -0.477095
0.25651 3.43014 11.62398 0.326439 -0.619636 -0.674888
6.56156 6.89577 14.00810 0.533322 -0.090597 -0.136111
7.39074 7.57198 12.56607 1.087425 -0.660541 0.361845
7.43569 5.83381 12.88069 0.164521 -0.257971 0.004215
-----------------------------------------------------------------------------------
total drift: 0.033570 0.018395 -0.068083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.3092754261 eV
energy without entropy= -1798.2416033052 energy(sigma->0) = -1798.28671805
d Force = 0.1118467E-01[ 0.111E-01, 0.112E-01] d Energy = 0.1118846E-01-0.380E-05
d Force =-0.9773151E-01[-0.978E-01,-0.977E-01] d Ewald =-0.9773123E-01-0.288E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 32 -------------------------------------------
--------------------------------------------
Iteration 32( 1) number of electron 1312.0000279 magnetization
--------------------------------------------
Iteration 32( 2) number of electron 1312.0000279 magnetization
--------------------------------------------
Iteration 32( 3) number of electron 1312.0000279 magnetization
--------------------------------------------
Iteration 32( 4) number of electron 1312.0000279 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.1079719 -503.6772830 -538.3651316 -6.3036843 -3.5721312 41.3674801
in kB -172.5472823 -164.2540860 -175.5661325 -2.0556931 -1.1649069 13.4903397
external PRESSURE = -170.7891669 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.73 kB
total pressure = -168.06 kB
Total+kin. -169.672 -161.698 -172.815 -2.190 -1.008 13.416
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12309 1.34641 16.78363 0.217958 -0.757611 0.049718
4.14029 1.63379 6.54763 -2.376291 -0.994716 -1.515249
1.38240 3.75012 1.97386 -1.257402 -0.295359 -0.772286
4.16013 4.05712 4.13953 0.756259 0.490597 1.232781
1.77562 1.76745 8.61247 0.026270 0.976171 0.084971
4.09403 1.03239 14.66270 -0.998807 -0.753631 -1.366831
2.40341 4.13412 10.64726 0.648810 0.756500 -1.483371
4.58424 3.98294 13.03783 0.214531 -0.101780 -0.469819
1.39497 5.48096 16.38283 -1.153247 1.154345 0.837725
4.99386 5.44781 6.84726 -2.364237 1.217373 -1.039509
0.98013 10.59620 2.66127 -0.674573 -0.161499 2.115854
3.99263 10.73227 3.83750 -1.078780 1.032888 -1.748354
2.62909 6.34285 8.69266 0.746384 -2.205305 -0.145068
3.99718 6.59396 15.27562 -0.720384 0.467808 0.576894
1.40369 9.62162 12.04854 1.023221 -0.705037 1.672589
4.21204 9.19659 13.33715 -0.210157 0.305182 -0.437440
1.24523 13.26448 0.27521 -0.168152 1.146243 -0.980128
4.00618 13.25988 5.88543 -1.334801 -0.474173 -0.261011
1.52934 15.85488 2.12842 -0.360002 0.253614 -0.156691
4.11050 16.17616 4.30147 -0.390540 0.030022 -0.352834
1.48588 12.63320 7.77925 -0.661753 -0.341265 -3.400181
3.62709 12.44417 15.00102 -1.439855 -0.689387 -1.253032
1.20285 16.34142 10.87288 -2.626643 2.402509 2.589486
3.84055 15.29033 12.83136 -0.717081 -0.075329 0.283413
6.88324 1.21113 16.74577 0.762013 -0.809178 0.233138
8.16578 2.78793 6.41035 1.611094 -4.997154 -1.765673
7.01164 3.81464 2.00630 -0.865837 0.437958 -1.161634
10.06195 4.15633 4.24936 0.518606 -0.147145 -0.446977
6.65445 1.48824 8.76997 0.998884 -1.335000 1.509762
9.64610 1.55642 14.56506 0.105739 0.177280 -0.432841
7.19057 3.98407 11.03316 0.149262 -0.599008 0.455052
9.97430 4.17304 12.52983 0.334085 0.314547 0.168041
6.73046 6.66216 0.02229 0.715728 -0.226209 0.571808
9.77757 6.67061 6.79608 2.111925 3.124123 -0.338091
6.05990 9.65086 1.45326 -2.321802 -1.696857 0.445835
10.02391 9.58451 5.20283 0.898923 -0.439925 0.587626
7.09438 6.38470 8.92007 -1.929111 1.787778 1.624735
8.99416 7.03253 14.35364 1.945515 -0.038667 0.716170
6.78077 9.00859 11.19422 2.268633 0.035536 0.545822
9.73790 10.00442 12.46030 0.201144 -0.328059 -0.573900
8.04807 13.04969 15.66277 2.323667 0.847908 -0.723600
10.01653 12.21379 6.75470 0.538510 -0.217339 3.095998
6.38036 16.55813 2.34507 -1.678703 0.336202 -1.278865
7.27897 1.58369 4.11602 -2.044207 0.232304 0.096938
7.09763 13.62058 7.76439 0.351844 -1.861132 1.890233
10.46147 13.16721 13.94504 0.163906 -0.197569 0.141178
6.57486 15.69021 10.39008 0.688801 -0.863261 -0.592535
9.59648 15.92385 12.30432 0.364037 -0.362770 -0.008797
12.48547 1.94903 16.78502 0.785061 1.033047 -1.350824
16.02141 1.44023 6.61949 0.314625 -0.057561 0.275036
12.97565 4.37187 2.17430 -0.651743 -0.495077 -1.649960
15.86431 3.84023 4.27121 1.249431 -0.251336 0.275058
13.43650 1.47369 8.95430 1.438672 0.192055 2.368602
15.24576 1.38228 14.76488 -0.662893 -0.614389 0.049694
12.79733 4.41880 10.67469 -0.595096 0.489831 -0.186428
14.98759 4.45969 13.25716 -2.474828 0.694520 0.153211
13.58365 7.25922 1.11327 0.734218 -0.910313 1.189655
15.95331 6.64400 5.90454 4.266603 0.617568 0.226018
12.95489 8.57537 4.05124 0.186973 4.430976 -2.261743
15.86969 9.80753 4.92645 0.722131 -0.371683 -0.898338
12.47636 7.05058 8.59965 -4.180326 2.322289 2.331841
15.50931 6.68214 15.65607 -0.372451 -0.360566 0.134226
12.18867 9.87390 10.27133 -2.360638 0.420701 -2.901693
16.30910 9.71007 14.27329 2.250153 -1.353739 2.331914
13.00863 13.74360 15.99336 1.361946 0.144785 -1.330729
15.55863 12.87357 6.47753 0.176890 0.571736 -0.090070
14.09743 14.92643 1.84457 0.439853 0.826601 -0.650096
16.05001 15.64182 4.31147 0.074541 -0.241006 -1.033335
12.71737 12.95715 8.66937 -0.817913 0.005082 0.423722
15.96434 12.86020 15.13377 0.164727 -0.340244 0.202291
12.74072 15.72544 10.85513 0.400934 0.515971 0.204084
15.55607 15.38832 12.82020 0.341488 -0.124640 -0.932945
0.33826 16.97256 1.02099 3.854434 0.460841 -0.116518
3.19089 2.99481 5.50765 3.826414 -1.067689 -0.587449
2.26826 2.50989 0.80303 -4.072949 -0.334598 0.853886
4.97428 5.58660 4.98454 -1.445287 -2.743823 2.073326
5.56993 2.97918 3.19082 -1.218195 7.301554 -0.523580
2.81624 0.57611 7.54524 0.175481 4.109206 0.357229
0.40282 2.60416 7.46885 0.035016 -3.922022 0.586860
0.92292 1.10448 10.22126 2.024402 -2.554038 -2.786774
3.98510 2.09380 12.97702 1.367936 1.935410 3.180798
3.04298 3.05653 9.23378 -3.846336 -0.944364 1.421374
4.06653 4.67725 14.77886 3.111031 3.348553 -3.384644
6.49957 4.10843 12.84619 -2.881648 -0.752881 -3.219448
3.81105 4.98002 11.62299 -0.773314 -3.897293 1.422681
2.18679 0.50010 15.29020 1.337963 2.527852 1.925638
16.53131 2.37365 15.99476 0.208697 -3.946467 -0.868282
0.41869 4.96710 0.90775 3.918601 -1.186658 -0.732133
4.82064 12.46604 4.29900 -3.024852 -1.156312 2.242739
4.25326 10.16732 1.98470 3.612843 0.769405 2.679290
2.09040 10.81328 4.21060 1.878496 -0.924799 -3.887897
3.25315 5.10600 7.45392 2.495574 3.300456 0.849233
1.46274 5.48482 9.85392 3.733011 -1.007509 -0.730668
3.09688 7.77732 14.06849 4.652324 -0.003863 1.130643
4.71979 10.70619 14.65045 -3.462861 -0.100284 -2.362822
5.84288 8.25729 12.70428 -3.522828 4.909150 -2.040805
3.28400 9.88735 11.90807 -1.467896 -2.084760 3.560799
2.91130 6.55707 16.80661 -0.223412 -1.740030 -3.889731
0.31115 6.41715 15.15443 -1.763900 -0.561818 4.558819
3.33433 15.05165 5.61043 3.150716 -1.128145 -2.286588
2.44609 14.65780 0.89751 -3.875740 -0.267542 1.302619
5.14377 0.52988 5.29196 -4.353501 -0.996234 1.249547
5.27753 15.27753 3.15576 -0.452547 3.864566 1.070003
2.75120 0.02093 3.16448 0.411398 -3.880329 0.252951
2.36484 12.28139 6.13074 1.951645 2.996635 2.830950
16.84301 13.65189 7.62851 1.080645 -3.333834 -1.793455
3.09725 13.44647 13.37579 2.172930 1.376917 1.676987
4.92042 16.27347 14.18097 -3.668338 1.338111 -1.797127
4.85838 14.87227 11.13546 1.003808 2.149287 1.793553
2.21565 16.42563 12.54464 1.316996 -2.330163 -2.609681
2.05435 11.95548 16.03922 2.234938 3.620605 0.379742
16.70007 14.04202 16.42604 1.642671 -3.959494 -1.205630
6.17062 16.62663 0.52625 1.198646 3.175849 1.947734
9.56926 2.59806 5.25391 -0.755234 2.944568 4.467407
7.90450 2.31070 1.10159 -5.090602 0.362939 -4.336435
10.91137 5.49906 5.58442 -3.818565 -0.945984 0.439218
11.54518 3.33343 3.09783 0.827444 3.612081 0.258846
8.43220 4.95523 3.11942 0.213906 0.198495 0.246851
8.18210 1.43011 7.68539 -3.131162 2.431498 0.130424
5.29380 2.55170 7.90676 -2.240996 -10.102518 3.165724
5.98028 16.75224 8.91335 2.410361 1.436906 2.439881
8.83345 2.86693 13.42350 4.016756 -0.015996 0.473865
7.18201 2.09247 10.55864 -1.126158 2.867126 -2.581336
10.41221 5.74817 13.71941 -2.992149 -0.716547 -1.062549
11.66856 3.31688 11.87497 -1.201550 3.751435 -0.903995
8.97435 4.71073 11.02119 -2.115538 -2.621335 2.855220
8.15215 0.51779 15.38316 0.554305 3.936521 0.905815
6.13553 4.84295 0.50389 2.490217 2.201769 1.333771
8.96309 7.96902 5.66768 3.727853 0.325624 1.332720
6.46073 7.75465 1.65098 -0.196816 1.246831 -3.400750
10.80302 10.47079 6.67783 -2.698394 1.707773 -2.266630
11.26784 9.37699 3.69623 1.118431 -1.145098 3.750730
8.48834 5.58380 7.81379 2.007067 15.890405 7.855277
5.79376 7.01200 7.71888 1.573432 -3.665316 0.018285
6.14865 4.99720 9.86632 4.161601 -0.084539 1.219515
9.69509 8.95343 14.20523 -0.912562 -1.363723 -2.546736
7.89380 7.69740 10.21170 -3.552921 -0.139209 -0.647713
10.88583 11.70040 12.64604 -2.838757 -0.334891 2.375978
10.60095 9.00665 11.05583 0.991492 3.914537 1.706678
7.92023 10.46635 11.86750 1.462958 -3.937693 -0.081533
8.62456 6.65873 16.34317 -2.927224 0.809762 -1.827106
5.69573 7.36191 15.61123 -2.092919 -3.102976 2.210141
6.70705 2.66588 5.42602 4.310680 -2.575748 -1.658993
5.95119 1.16156 3.01524 3.083004 -6.552872 -0.801230
8.21289 12.03066 7.52450 1.077105 3.263605 -0.851024
5.12696 13.11477 7.61409 1.515486 0.621497 -2.596371
9.08511 14.32188 13.26498 4.354457 1.400206 -1.118797
7.57122 14.23702 9.60254 -3.131719 1.631422 -1.695859
10.64583 0.23755 13.46427 -4.015899 0.191416 0.018913
10.75483 15.37887 10.78703 1.600805 1.721775 3.131335
7.80240 16.73553 11.66734 0.814470 -3.551325 -1.218498
9.77607 12.42786 15.47374 -2.102641 2.138953 -3.038932
14.90897 2.59653 5.48988 3.810350 0.307496 -0.273487
13.57835 3.44367 0.49992 -3.143926 -0.843595 1.851210
16.95315 5.11266 5.28276 -3.616621 -0.031906 -0.948039
0.09962 2.79982 3.13361 -0.185105 3.889850 0.037457
14.55324 4.96785 3.28057 -0.708655 -4.037376 -1.090889
14.97034 0.54693 8.07209 -0.823932 3.710353 -1.427864
13.04393 0.66470 10.66633 0.494982 -2.349489 -2.963779
14.61989 2.52133 13.25831 2.075486 1.743602 2.989939
13.78224 3.38551 9.24200 -2.227604 -1.817017 2.366132
14.32306 5.37197 14.80328 3.307689 0.840205 -1.132212
14.16923 5.34965 11.70754 -1.126330 -4.198387 1.319566
13.60471 0.73288 15.68668 1.399938 3.966595 0.062190
10.82430 2.62805 15.85668 0.695357 -3.251923 -1.170854
12.24443 6.00135 1.66024 4.129413 -0.828063 0.531333
16.88684 8.34728 5.73964 -4.062763 0.317104 -1.716981
14.02795 8.51300 2.47923 -3.315245 -2.505681 0.628068
16.58981 11.56695 5.45255 -3.735782 -0.948680 1.430541
16.26035 9.74047 3.08741 2.526319 1.905916 3.228761
13.95593 9.61188 5.33215 1.528656 -1.450625 -3.264607
10.73645 7.61811 8.16287 -0.462056 -3.567774 -3.676183
11.62362 5.77951 9.82067 3.128522 -2.703083 -0.033327
15.01907 8.53924 15.24297 4.067091 -1.106858 -1.488986
12.60494 9.01781 8.59144 -0.838258 0.926203 3.122843
16.92854 11.19754 15.33866 -3.846373 0.300484 -2.396931
0.84283 8.80335 13.65694 -2.177864 3.269318 -1.356980
15.21468 6.41557 0.52330 -2.774282 2.508253 -2.321699
14.83874 14.34371 5.32061 3.514679 -0.609970 0.621083
13.96753 15.20445 16.91146 -1.572889 -2.796243 1.334323
16.95651 0.05446 5.49101 -3.515801 0.035852 0.074728
0.48681 14.73516 3.40245 -0.427614 4.131021 -0.508171
14.99751 16.36462 2.84232 0.297633 -3.497192 0.999575
14.05050 11.92986 7.52165 0.583461 3.710027 0.082425
11.17332 13.55103 7.62307 0.770044 -3.926133 0.190139
11.94558 11.85267 10.14690 2.179662 -1.207757 -3.074881
16.20189 13.57539 13.32556 -1.757816 2.199863 2.857731
13.63890 14.61795 9.42522 -3.523902 -1.045983 1.169475
16.27603 16.78375 14.09175 -3.398648 0.461811 -1.028233
16.35119 15.64172 11.05794 1.872753 0.725523 3.532025
13.54063 15.31574 12.64486 2.486306 0.981372 -3.229825
14.17279 12.38950 15.47985 1.820646 3.636365 0.018326
12.03342 14.28451 14.40043 -1.342256 -3.113214 2.061770
2.77446 4.86966 2.91974 -0.070064 -2.428989 0.404965
0.63932 12.32587 1.86311 0.632533 0.699439 -0.214841
5.25400 2.12141 15.97874 0.601307 -2.298386 -0.551354
6.01813 3.94057 7.17703 -2.618472 5.538370 -0.291997
0.60283 11.30986 11.92917 3.112438 0.346990 -0.214484
4.67726 13.56076 16.07318 -0.437854 -0.438921 -0.116818
2.13771 15.33194 9.62024 -2.059977 5.174932 1.208818
8.74435 10.80529 4.57516 0.524472 -3.491165 1.723820
8.64992 2.42162 3.15363 -0.928852 -3.011214 -0.250059
7.56088 14.93633 6.50153 1.619916 -1.794655 1.388994
11.90788 0.96041 1.27597 0.495282 0.120381 -0.650649
12.57038 6.83987 4.66498 -9.161957 5.518185 -3.073921
13.56163 7.36974 10.08959 1.639842 -0.936593 -0.692031
13.63991 9.58494 11.43342 -2.774457 0.256532 -0.196763
2.01923 3.93711 15.50090 -0.718387 0.622861 0.240177
0.81290 8.56577 10.60509 0.727497 -0.008076 1.523580
8.29673 4.36787 7.21913 2.583137 -3.848667 -1.332902
6.30589 10.14529 16.65799 -2.121877 -4.149853 -1.234450
8.18232 16.17338 2.73200 -0.185881 -1.025494 -2.972398
7.96873 0.01098 4.89954 -0.650267 1.972266 2.155374
4.05585 7.05924 9.69235 -1.427680 -0.396080 -0.149398
1.29552 3.16231 11.80837 1.925264 -0.833013 -1.183763
7.42754 6.80967 13.34634 1.898739 -0.629310 1.006056
4.86134 9.23824 5.08622 -1.149811 -0.205770 0.921046
2.02765 9.37334 1.26542 -1.660727 -1.708519 0.540752
15.51066 6.31614 7.96667 0.443731 -1.231602 0.292309
1.59238 7.89379 7.67077 -0.851593 -1.161451 -0.338187
1.02106 10.77041 8.69848 -1.029290 0.872658 -1.139277
2.83877 13.68920 9.03373 2.762544 -6.916786 -3.326251
7.43254 10.75106 2.64608 -1.545203 -1.815358 -3.048686
7.04449 11.96709 0.19262 2.667718 5.594977 2.463241
9.76672 12.84090 4.73225 4.204409 5.932338 0.608545
8.09655 15.12343 16.16747 1.369110 -0.880033 0.605997
15.14466 13.10816 2.19794 0.304773 0.351528 -0.664320
5.33462 9.80992 9.84935 -0.311352 1.061020 0.784848
7.00602 12.79356 13.81593 -0.826239 -1.821410 -0.325549
12.12130 14.72931 2.61226 -0.698888 2.083752 0.811960
11.72532 1.29955 7.69730 0.686687 0.044937 -1.188845
0.10138 4.74053 13.15540 -3.160520 1.759582 1.774666
14.17306 6.67927 4.84108 14.135725 -0.725486 1.540553
15.29516 10.50402 12.57884 0.080291 0.716635 4.124417
12.78437 8.36054 16.47255 0.374300 0.479715 -0.041079
11.61929 12.89668 0.35652 0.240235 0.241025 0.555171
3.30346 5.41899 2.14934 0.406526 0.128252 -0.524705
1.68676 12.46012 2.12718 1.437685 -0.584328 -0.282513
4.61887 2.42044 16.81614 -0.187185 -0.140393 0.266659
2.22700 5.60119 3.50756 -0.339409 0.154265 0.454657
0.20868 11.68387 1.10540 0.200406 -1.147706 -1.177721
5.58267 3.02143 15.46413 0.138494 0.198238 -0.253488
6.10831 8.98353 4.67389 0.246343 0.346971 -0.552393
2.29572 10.08842 0.16810 -0.273961 0.899054 -0.062922
15.01272 7.44298 8.50816 0.357565 0.569366 -0.704062
2.43862 8.89072 7.40264 0.825301 -0.206226 0.087887
1.99249 10.45800 9.57524 0.645105 0.970102 -0.294364
3.97364 12.98949 9.15237 1.125532 -1.643497 -0.625320
6.92904 11.97518 2.88801 -0.615821 0.026814 0.138512
7.28210 12.53785 1.36922 1.089593 2.483467 0.139139
8.50543 13.23961 4.53907 -0.194796 -0.070804 0.336186
6.99894 15.72249 15.68731 -0.332151 -0.869096 -0.439548
14.41398 12.31345 2.97749 -0.935764 0.227433 0.313237
5.90434 10.03748 8.65847 0.924929 -0.119680 -0.059292
6.91649 13.96040 13.16818 0.292394 0.502720 0.453649
11.94275 13.48306 3.05838 0.667383 -0.333967 -0.082622
10.64131 1.06921 8.44355 0.054507 -0.073957 0.855412
0.36794 5.83688 12.43316 -0.582305 0.376248 -0.213646
13.52124 5.52662 5.09576 3.898365 -2.771969 2.065588
16.00456 10.25126 11.48018 0.403843 -0.505683 0.407309
11.47241 8.13184 16.37665 -0.570120 -0.598751 0.619467
11.70918 11.56040 0.29053 0.418258 -0.337942 -0.762959
6.98411 4.07110 6.75647 -2.293011 0.173452 -0.779831
6.08150 3.76475 8.24996 1.017440 2.398226 0.844710
5.54848 3.08471 6.68473 0.009086 1.872561 -2.913041
16.91466 11.44025 12.74585 0.595866 0.983283 0.213257
1.37525 12.07725 11.98526 0.377409 0.377135 -0.044103
0.07563 11.40020 10.98737 -0.024533 0.418488 -0.368617
5.72117 13.50663 15.74894 -0.494172 0.226915 -0.037537
4.31974 14.58960 16.00104 -0.222674 0.151310 -0.095646
4.60870 13.22931 0.11329 -0.079799 0.038339 0.111014
1.47954 14.57741 9.19531 -2.497447 1.416250 0.604502
2.50605 15.98664 8.82910 0.118168 0.440035 -0.129161
2.98124 14.85180 10.11597 0.366691 2.127740 2.428500
7.85680 10.27221 4.25113 -0.106458 -1.034862 1.491439
8.47742 11.49048 5.36833 -1.113940 -1.191591 0.363044
9.15918 11.37797 3.73980 -0.284024 -1.378218 -0.168309
9.56343 2.40783 3.74509 0.083324 -0.689048 -0.918972
8.81246 1.88473 2.22070 0.780201 -0.283765 0.421851
8.37740 3.44879 2.95745 1.101064 0.112347 0.388456
6.92257 15.52168 7.14846 -1.120425 0.346188 1.059376
7.34653 14.10227 5.83352 -0.537727 -0.923491 -0.081100
6.96617 15.45580 5.75389 -0.521404 0.613637 -0.646762
12.59287 1.13328 2.11305 0.069576 0.003209 0.024098
10.90976 1.28151 1.54672 -0.362358 0.175108 0.100884
11.89934 16.89958 1.02819 -0.059694 -0.280794 -0.180424
13.04529 6.10432 3.99979 -3.658190 -0.510664 -2.767724
12.93854 6.72664 5.69149 -3.499253 0.803171 2.170231
11.49030 6.69409 4.65732 -1.093505 -0.624533 0.286694
14.09177 8.30546 9.95488 0.382971 -0.461078 -0.584024
12.93857 7.42839 10.97893 -0.542984 -0.526091 -0.365640
14.27137 6.55771 10.19637 0.277239 -0.317437 0.322525
13.44182 10.08630 12.39191 -1.354470 -0.226680 -0.638508
13.77692 8.52779 11.60531 0.252795 0.497263 0.931167
14.54044 9.99603 10.99340 -1.053805 -0.204466 -1.548080
2.26019 4.19278 14.46493 -0.573949 -0.225045 0.319243
2.90910 3.57171 16.00672 -0.159597 0.048470 0.045545
1.25170 3.17197 15.51787 -0.623975 0.086554 -0.166089
1.35259 7.61765 10.59236 -0.209470 -0.225780 0.022859
16.74346 8.37547 10.70164 -0.266275 -0.152599 0.018702
1.00737 9.08773 9.66609 -0.300608 -0.882857 0.376291
7.89484 5.14909 6.55201 -0.902441 -1.421680 -4.215755
7.71864 4.33616 8.14985 -0.862412 -3.365559 1.243010
9.36318 4.56624 7.43117 3.113740 -3.500310 -1.455020
5.70653 11.04612 16.44036 -0.824877 -1.758620 -0.803060
7.35814 10.35484 16.47415 0.277243 -1.717402 -0.655692
5.97369 9.33301 16.01822 -0.261948 -0.533460 -0.361848
8.71788 15.96377 1.80538 0.030746 -0.230993 -0.450310
8.64466 0.02380 3.22304 0.248077 -0.436027 -1.261748
8.23430 15.30288 3.38366 0.440678 -0.285206 -0.341058
9.02825 16.92800 4.67136 0.217739 -0.178801 0.868579
7.43516 16.14818 4.50082 -0.020818 0.518213 0.635989
7.83355 0.05896 5.97790 0.169721 0.258860 0.128069
4.83078 6.30921 9.81355 -0.255962 -0.050848 0.364004
4.46378 7.91878 9.16434 -0.342340 -0.222920 -0.004919
3.68536 7.36259 10.67518 -0.026325 0.067744 0.131603
1.43139 2.09392 11.64684 0.389969 0.010350 0.017843
1.56000 3.39627 12.84491 0.490379 -0.613358 -0.479779
0.25666 3.43031 11.62399 0.324304 -0.619282 -0.674712
6.56154 6.89581 14.00837 0.535598 -0.089937 -0.139906
7.39106 7.57172 12.56572 1.085569 -0.661728 0.365041
7.43560 5.83401 12.88080 0.164422 -0.267568 0.000881
-----------------------------------------------------------------------------------
total drift: 0.034510 0.020596 -0.066326
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.3208342499 eV
energy without entropy= -1798.2531426755 energy(sigma->0) = -1798.29827039
d Force = 0.1155161E-01[ 0.115E-01, 0.116E-01] d Energy = 0.1155882E-01-0.722E-05
d Force =-0.9693493E-01[-0.970E-01,-0.969E-01] d Ewald =-0.9693533E-01 0.401E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 33 -------------------------------------------
--------------------------------------------
Iteration 33( 1) number of electron 1312.0000278 magnetization
--------------------------------------------
Iteration 33( 2) number of electron 1312.0000278 magnetization
--------------------------------------------
Iteration 33( 3) number of electron 1312.0000278 magnetization
--------------------------------------------
Iteration 33( 4) number of electron 1312.0000278 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0820654 -503.6847050 -538.3535831 -6.2865562 -3.5697811 41.3535390
in kB -172.5388339 -164.2565064 -175.5623665 -2.0501074 -1.1641405 13.4857934
external PRESSURE = -170.7859022 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.73 kB
total pressure = -168.06 kB
Total+kin. -169.661 -161.697 -172.809 -2.186 -1.007 13.412
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12310 1.34634 16.78365 0.217606 -0.756861 0.049616
4.14026 1.63378 6.54765 -2.375387 -0.994415 -1.514647
1.38237 3.75010 1.97386 -1.256927 -0.295422 -0.771671
4.16011 4.05712 4.13949 0.757644 0.490227 1.233394
1.77562 1.76745 8.61252 0.025759 0.976152 0.084038
4.09399 1.03239 14.66271 -0.998584 -0.753863 -1.366874
2.40341 4.13407 10.64725 0.649786 0.758031 -1.484785
4.58418 3.98295 13.03778 0.215186 -0.101447 -0.469537
1.39498 5.48094 16.38287 -1.153618 1.153948 0.836566
4.99389 5.44778 6.84722 -2.365341 1.218707 -1.040014
0.98012 10.59623 2.66127 -0.674217 -0.161103 2.116978
3.99265 10.73228 3.83752 -1.079294 1.032792 -1.749033
2.62911 6.34291 8.69267 0.746399 -2.207122 -0.145012
3.99719 6.59399 15.27561 -0.720589 0.466727 0.576504
1.40364 9.62159 12.04850 1.024343 -0.704826 1.673412
4.21205 9.19655 13.33718 -0.210662 0.305578 -0.438777
1.24520 13.26447 0.27520 -0.168448 1.146891 -0.980763
4.00622 13.25986 5.88541 -1.335318 -0.474116 -0.261190
1.52931 15.85488 2.12839 -0.359651 0.253321 -0.156254
4.11042 16.17614 4.30146 -0.390302 0.030495 -0.352869
1.48590 12.63320 7.77922 -0.664693 -0.340778 -3.400600
3.62715 12.44420 15.00103 -1.441008 -0.690453 -1.254161
1.20288 16.34141 10.87287 -2.629029 2.402479 2.591727
3.84049 15.29038 12.83139 -0.716623 -0.075832 0.283169
6.88319 1.21114 16.74578 0.762574 -0.809669 0.232719
8.16577 2.78792 6.41031 1.613027 -4.996845 -1.763206
7.01164 3.81461 2.00628 -0.864431 0.438320 -1.160249
10.06191 4.15633 4.24934 0.519207 -0.145971 -0.446405
6.65439 1.48823 8.77000 0.999598 -1.334331 1.508528
9.64607 1.55646 14.56506 0.105210 0.176076 -0.433714
7.19057 3.98408 11.03317 0.148968 -0.599391 0.454954
9.97434 4.17304 12.52982 0.334373 0.314782 0.167463
6.73046 6.66217 0.02230 0.716139 -0.226216 0.572472
9.77756 6.67065 6.79608 2.111106 3.122563 -0.338022
6.05989 9.65085 1.45329 -2.320601 -1.696271 0.445388
10.02388 9.58451 5.20288 0.900131 -0.440493 0.585791
7.09439 6.38470 8.92013 -1.929276 1.785859 1.623048
8.99410 7.03251 14.35366 1.946131 -0.038305 0.717000
6.78077 9.00858 11.19420 2.268305 0.035876 0.546656
9.73792 10.00439 12.46025 0.201397 -0.327483 -0.572823
8.04807 13.04968 15.66282 2.325747 0.848510 -0.724332
10.01652 12.21381 6.75479 0.538324 -0.217396 3.094032
6.38035 16.55813 2.34508 -1.678500 0.336758 -1.279009
7.27899 1.58371 4.11603 -2.043866 0.230638 0.097067
7.09760 13.62052 7.76440 0.351472 -1.860708 1.890538
10.46150 13.16725 13.94499 0.164179 -0.197419 0.143196
6.57489 15.69025 10.39007 0.689092 -0.863041 -0.591415
9.59646 15.92381 12.30434 0.364921 -0.363468 -0.009270
12.48547 1.94903 16.78499 0.786379 1.033091 -1.351208
16.02144 1.44021 6.61946 0.313712 -0.058281 0.276163
12.97562 4.37185 2.17428 -0.652490 -0.493994 -1.649337
15.86430 3.84023 4.27123 1.249807 -0.251206 0.276305
13.43652 1.47367 8.95426 1.436910 0.191472 2.368045
15.24576 1.38228 14.76484 -0.662448 -0.613984 0.049106
12.79733 4.41885 10.67469 -0.595084 0.488492 -0.188012
14.98758 4.45967 13.25716 -2.474364 0.694781 0.153528
13.58370 7.25924 1.11329 0.733044 -0.909491 1.188539
15.95333 6.64405 5.90457 4.264063 0.615460 0.222950
12.95490 8.57540 4.05131 0.187096 4.427046 -2.261787
15.86974 9.80749 4.92647 0.721095 -0.371592 -0.898915
12.47631 7.05061 8.59962 -4.178671 2.321814 2.332215
15.50933 6.68215 15.65603 -0.373181 -0.360009 0.135256
12.18867 9.87391 10.27132 -2.360450 0.420360 -2.901643
16.30914 9.71007 14.27326 2.249796 -1.353536 2.332552
13.00864 13.74359 15.99334 1.360177 0.143523 -1.329126
15.55864 12.87354 6.47752 0.177283 0.572564 -0.089834
14.09746 14.92642 1.84454 0.437955 0.826417 -0.650299
16.05003 15.64181 4.31152 0.074399 -0.240708 -1.033905
12.71733 12.95716 8.66941 -0.816562 0.006147 0.424066
15.96431 12.86018 15.13375 0.164345 -0.340406 0.202698
12.74074 15.72542 10.85512 0.400663 0.517491 0.204336
15.55607 15.38833 12.82022 0.340966 -0.124675 -0.933633
0.33824 16.97256 1.02102 3.854627 0.460756 -0.116819
3.19092 2.99486 5.50768 3.826063 -1.067918 -0.587551
2.26821 2.50988 0.80297 -4.072647 -0.334915 0.853853
4.97428 5.58653 4.98454 -1.445533 -2.743229 2.072525
5.56987 2.97920 3.19086 -1.219328 7.300841 -0.522589
2.81625 0.57610 7.54523 0.175754 4.109458 0.357190
0.40282 2.60412 7.46891 0.035461 -3.921628 0.586564
0.92287 1.10446 10.22127 2.025490 -2.555500 -2.786220
3.98509 2.09379 12.97702 1.367688 1.935624 3.180780
3.04299 3.05652 9.23380 -3.846312 -0.944363 1.421306
4.06651 4.67734 14.77887 3.110955 3.348550 -3.384455
6.49954 4.10843 12.84619 -2.881580 -0.752740 -3.219424
3.81100 4.98005 11.62302 -0.773127 -3.897765 1.422685
2.18681 0.50006 15.29016 1.338248 2.527915 1.925736
16.53139 2.37366 15.99472 0.208393 -3.946786 -0.867958
0.41871 4.96711 0.90776 3.918564 -1.186733 -0.731650
4.82064 12.46610 4.29904 -3.024928 -1.156089 2.243130
4.25320 10.16737 1.98474 3.612870 0.769431 2.679556
2.09040 10.81329 4.21059 1.878498 -0.924817 -3.887530
3.25313 5.10602 7.45391 2.495911 3.300510 0.849257
1.46274 5.48484 9.85395 3.732757 -1.007622 -0.730728
3.09690 7.77735 14.06846 4.652615 -0.003796 1.130908
4.71983 10.70625 14.65050 -3.463185 -0.099999 -2.362867
5.84285 8.25735 12.70421 -3.521089 4.907719 -2.040061
3.28401 9.88738 11.90805 -1.467970 -2.085042 3.560615
2.91129 6.55703 16.80656 -0.223260 -1.739604 -3.889300
0.31117 6.41715 15.15449 -1.763930 -0.561712 4.558526
3.33436 15.05171 5.61043 3.150622 -1.128088 -2.286979
2.44614 14.65772 0.89751 -3.876309 -0.267009 1.302711
5.14375 0.52997 5.29196 -4.353548 -0.996272 1.249775
5.27755 15.27755 3.15572 -0.452227 3.863947 1.069852
2.75123 0.02088 3.16439 0.411125 -3.880152 0.253316
2.36480 12.28139 6.13075 1.951970 2.996520 2.831415
16.84298 13.65186 7.62852 1.080150 -3.334013 -1.793965
3.09724 13.44650 13.37579 2.173068 1.377258 1.676853
4.92046 16.27354 14.18093 -3.669075 1.338006 -1.797032
4.85841 14.87227 11.13551 1.003526 2.149581 1.793235
2.21563 16.42562 12.54461 1.317361 -2.330181 -2.609871
2.05437 11.95545 16.03924 2.234960 3.620618 0.379958
16.70011 14.04200 16.42605 1.642787 -3.959376 -1.205452
6.17063 16.62667 0.52619 1.198655 3.175992 1.948474
9.56921 2.59804 5.25398 -0.755637 2.943848 4.466267
7.90451 2.31073 1.10154 -5.090048 0.362518 -4.336503
10.91136 5.49906 5.58436 -3.818292 -0.945566 0.441124
11.54517 3.33342 3.09782 0.828596 3.611567 0.257629
8.43221 4.95523 3.11945 0.213942 0.196266 0.246767
8.18214 1.43015 7.68547 -3.132229 2.431752 0.129563
5.29383 2.55166 7.90677 -2.240893 -10.104143 3.165257
5.98031 16.75236 8.91331 2.410064 1.435953 2.440566
8.83341 2.86696 13.42354 4.016997 -0.016059 0.474309
7.18200 2.09247 10.55866 -1.126658 2.867334 -2.581606
10.41223 5.74819 13.71941 -2.992063 -0.717084 -1.062667
11.66859 3.31688 11.87498 -1.201927 3.751914 -0.903331
8.97435 4.71070 11.02115 -2.115689 -2.620939 2.855636
8.15219 0.51782 15.38315 0.554650 3.936536 0.905765
6.13553 4.84292 0.50390 2.490040 2.202064 1.332912
8.96302 7.96897 5.66768 3.728138 0.325640 1.333833
6.46074 7.75467 1.65099 -0.197678 1.246366 -3.400846
10.80302 10.47080 6.67778 -2.698120 1.707695 -2.265459
11.26783 9.37699 3.69615 1.119297 -1.145127 3.752924
8.48825 5.58376 7.81380 2.005290 15.885425 7.855098
5.79374 7.01196 7.71890 1.573704 -3.664641 0.018512
6.14858 4.99721 9.86636 4.162337 -0.084444 1.219378
9.69508 8.95340 14.20529 -0.912859 -1.364124 -2.547926
7.89382 7.69742 10.21172 -3.553021 -0.138964 -0.647925
10.88589 11.70041 12.64604 -2.838985 -0.335261 2.375104
10.60093 9.00665 11.05579 0.991401 3.914502 1.706701
7.92021 10.46633 11.86743 1.462823 -3.937736 -0.082176
8.62461 6.65870 16.34313 -2.927545 0.808982 -1.827907
5.69574 7.36189 15.61119 -2.093446 -3.102689 2.210284
6.70709 2.66590 5.42606 4.309528 -2.576298 -1.660269
5.95124 1.16149 3.01518 3.082629 -6.550990 -0.801016
8.21293 12.03057 7.52445 1.077263 3.263833 -0.849972
5.12693 13.11477 7.61409 1.515086 0.621065 -2.595394
9.08510 14.32196 13.26499 4.353718 1.400167 -1.119180
7.57124 14.23699 9.60264 -3.131876 1.631391 -1.696379
10.64584 0.23757 13.46424 -4.016066 0.191954 0.019604
10.75483 15.37881 10.78711 1.600344 1.721482 3.131165
7.80238 16.73551 11.66734 0.814005 -3.551255 -1.218791
9.77601 12.42790 15.47369 -2.102864 2.139177 -3.039074
14.90903 2.59649 5.48987 3.810539 0.308109 -0.273909
13.57834 3.44362 0.49988 -3.144195 -0.843966 1.850770
16.95316 5.11262 5.28279 -3.616038 -0.032562 -0.948033
0.09972 2.79976 3.13368 -0.185302 3.890263 0.036715
14.55324 4.96778 3.28055 -0.708546 -4.036635 -1.089945
14.97034 0.54687 8.07205 -0.822850 3.710658 -1.428240
13.04392 0.66468 10.66631 0.495336 -2.349962 -2.963209
14.61990 2.52134 13.25840 2.075356 1.743362 2.989875
13.78217 3.38555 9.24191 -2.226797 -1.815929 2.366820
14.32311 5.37196 14.80332 3.307404 0.839949 -1.132810
14.16927 5.34970 11.70752 -1.126381 -4.198512 1.320093
13.60462 0.73296 15.68668 1.399704 3.966458 0.062557
10.82432 2.62804 15.85674 0.695514 -3.251577 -1.170329
12.24440 6.00138 1.66028 4.130001 -0.829541 0.531576
16.88682 8.34723 5.73965 -4.062944 0.317317 -1.717022
14.02792 8.51310 2.47926 -3.314437 -2.506412 0.628980
16.58977 11.56702 5.45254 -3.735869 -0.949234 1.430875
16.26030 9.74047 3.08745 2.526405 1.905494 3.229270
13.95595 9.61183 5.33218 1.528689 -1.450381 -3.264161
10.73641 7.61810 8.16290 -0.462602 -3.567256 -3.676120
11.62362 5.77947 9.82067 3.128635 -2.702257 -0.033030
15.01911 8.53926 15.24299 4.067352 -1.107163 -1.489470
12.60494 9.01781 8.59142 -0.837805 0.925762 3.122761
16.92851 11.19756 15.33869 -3.846015 0.300226 -2.397329
0.84286 8.80333 13.65692 -2.177815 3.269347 -1.357271
15.21463 6.41557 0.52326 -2.773273 2.507923 -2.320870
14.83873 14.34368 5.32061 3.514739 -0.610123 0.621113
13.96752 15.20443 16.91156 -1.571896 -2.795025 1.334236
16.95651 0.05447 5.49101 -3.515731 0.035571 0.074539
0.48680 14.73521 3.40249 -0.427596 4.130816 -0.508229
14.99755 16.36456 2.84228 0.297671 -3.496702 0.999841
14.05045 11.92990 7.52167 0.583318 3.709569 0.082333
11.17332 13.55102 7.62305 0.769633 -3.926942 0.190238
11.94566 11.85271 10.14696 2.179209 -1.208128 -3.075424
16.20190 13.57542 13.32559 -1.757832 2.200017 2.857353
13.63885 14.61794 9.42518 -3.523960 -1.046946 1.169363
16.27599 16.78377 14.09168 -3.398788 0.462149 -1.027670
16.35116 15.64179 11.05792 1.873756 0.725224 3.532020
13.54062 15.31580 12.64482 2.486638 0.980928 -3.229442
14.17277 12.38951 15.47987 1.821627 3.636123 0.017743
12.03339 14.28452 14.40043 -1.342351 -3.112643 2.060597
2.77452 4.86964 2.91976 -0.072073 -2.432235 0.405045
0.63943 12.32589 1.86311 0.630906 0.700205 -0.213163
5.25402 2.12138 15.97875 0.598191 -2.299125 -0.547874
6.01817 3.94070 7.17697 -2.619186 5.536350 -0.295035
0.60289 11.30988 11.92917 3.121832 0.345380 -0.219047
4.67721 13.56075 16.07309 -0.432540 -0.435407 -0.114925
2.13770 15.33199 9.62025 -2.051032 5.168104 1.199749
8.74439 10.80523 4.57520 0.528428 -3.492560 1.715588
8.64996 2.42157 3.15356 -0.925604 -3.013375 -0.249960
7.56088 14.93629 6.50151 1.623362 -1.800366 1.382049
11.90792 0.96042 1.27596 0.504945 0.118757 -0.649789
12.57030 6.83978 4.66494 -9.162738 5.515558 -3.072993
13.56164 7.36973 10.08965 1.630296 -0.938280 -0.692017
13.63992 9.58491 11.43339 -2.781250 0.265025 -0.187935
2.01923 3.93708 15.50083 -0.717767 0.628259 0.239570
0.81284 8.56577 10.60511 0.729982 -0.008758 1.518809
8.29678 4.36787 7.21914 2.588638 -3.843791 -1.333877
6.30593 10.14524 16.65799 -2.129080 -4.140014 -1.234273
8.18232 16.17345 2.73202 -0.185396 -1.026049 -2.974900
7.96874 0.01085 4.89961 -0.656344 1.973114 2.151443
4.05590 7.05920 9.69241 -1.431733 -0.392852 -0.150753
1.29561 3.16236 11.80831 1.926725 -0.834894 -1.178745
7.42747 6.80961 13.34636 1.897086 -0.618134 1.008885
4.86141 9.23824 5.08616 -1.154035 -0.205132 0.923057
2.02769 9.37331 1.26550 -1.661432 -1.708489 0.541294
15.51063 6.31610 7.96668 0.441095 -1.225430 0.294025
1.59238 7.89379 7.67077 -0.852639 -1.162712 -0.337751
1.02104 10.77039 8.69845 -1.024443 0.872116 -1.135266
2.83883 13.68920 9.03371 2.754582 -6.900499 -3.321732
7.43255 10.75109 2.64609 -1.547193 -1.810414 -3.047108
7.04449 11.96710 0.19259 2.664574 5.591267 2.457247
9.76673 12.84089 4.73228 4.206500 5.932923 0.609806
8.09653 15.12347 16.16748 1.369531 -0.880644 0.606078
15.14463 13.10816 2.19786 0.309388 0.355154 -0.668311
5.33456 9.80990 9.84937 -0.310893 1.061236 0.783986
7.00607 12.79354 13.81597 -0.826149 -1.825088 -0.324746
12.12127 14.72932 2.61222 -0.697667 2.085701 0.812259
11.72532 1.29961 7.69729 0.688860 0.045837 -1.190561
0.10138 4.74058 13.15542 -3.159839 1.757890 1.774410
14.17309 6.67925 4.84109 14.138085 -0.721210 1.543531
15.29522 10.50402 12.57885 0.077500 0.718404 4.128837
12.78438 8.36050 16.47256 0.380379 0.480413 -0.040788
11.61933 12.89670 0.35650 0.240868 0.241723 0.554471
3.30315 5.41914 2.14939 0.409356 0.129622 -0.527531
1.68682 12.46012 2.12707 1.440804 -0.584339 -0.281506
4.61888 2.42033 16.81631 -0.185340 -0.140941 0.263714
2.22697 5.60107 3.50744 -0.341390 0.156417 0.457470
0.20918 11.68370 1.10548 0.198964 -1.149865 -1.180942
5.58257 3.02136 15.46412 0.139107 0.200118 -0.254046
6.10817 8.98351 4.67380 0.250427 0.346169 -0.553912
2.29553 10.08850 0.16822 -0.273646 0.899116 -0.063817
15.01275 7.44321 8.50833 0.359836 0.563748 -0.706565
2.43859 8.89067 7.40268 0.826338 -0.204790 0.087518
1.99278 10.45807 9.57525 0.640556 0.970844 -0.297915
3.97369 12.98938 9.15223 1.128281 -1.640418 -0.622503
6.92904 11.97545 2.88789 -0.614214 0.022565 0.137724
7.28200 12.53776 1.36899 1.090801 2.485907 0.144443
8.50550 13.23957 4.53901 -0.196370 -0.070384 0.336063
6.99884 15.72229 15.68731 -0.332764 -0.868293 -0.439639
14.41426 12.31345 2.97725 -0.939905 0.223452 0.317504
5.90419 10.03753 8.65843 0.924850 -0.119820 -0.058897
6.91611 13.96011 13.16804 0.292418 0.506019 0.452349
11.94275 13.48313 3.05830 0.667111 -0.335564 -0.082199
10.64137 1.06890 8.44339 0.053107 -0.074475 0.856715
0.36768 5.83693 12.43316 -0.581936 0.377059 -0.214274
13.52119 5.52674 5.09587 3.898941 -2.771964 2.067233
16.00455 10.25138 11.48040 0.406632 -0.507075 0.402224
11.47267 8.13162 16.37647 -0.575120 -0.599885 0.619060
11.70939 11.56047 0.29045 0.418293 -0.338193 -0.763098
6.98409 4.07101 6.75625 -2.292908 0.174702 -0.778637
6.08110 3.76486 8.24987 1.018241 2.398434 0.845973
5.54850 3.08480 6.68465 0.009074 1.873834 -2.910537
16.91522 11.44038 12.74574 0.587023 0.984265 0.223019
1.37537 12.07720 11.98514 0.378177 0.377098 -0.044330
0.07562 11.40037 10.98763 -0.027103 0.418673 -0.373880
5.72137 13.50669 15.74895 -0.500611 0.227623 -0.036301
4.31959 14.58970 16.00131 -0.221236 0.147713 -0.096067
4.60873 13.22914 0.11321 -0.079822 0.038624 0.109651
1.47970 14.57746 9.19525 -2.502074 1.412342 0.601584
2.50616 15.98684 8.82917 0.117238 0.438259 -0.128152
2.98125 14.85205 10.11617 0.371680 2.121887 2.428286
7.85679 10.27235 4.25127 -0.108312 -1.036546 1.489852
8.47750 11.49034 5.36805 -1.115805 -1.185494 0.370902
9.15927 11.37819 3.73990 -0.285197 -1.381608 -0.167005
9.56346 2.40774 3.74523 0.081497 -0.690418 -0.920097
8.81244 1.88446 2.22060 0.779866 -0.280584 0.424942
8.37773 3.44890 2.95776 1.098119 0.113272 0.385425
6.92272 15.52151 7.14827 -1.125154 0.351384 1.065277
7.34659 14.10207 5.83361 -0.536927 -0.922001 -0.080627
6.96613 15.45576 5.75383 -0.521025 0.612187 -0.646325
12.59309 1.13327 2.11309 0.065824 0.002430 0.020399
10.91001 1.28167 1.54647 -0.369001 0.176695 0.103838
11.89936 16.89958 1.02815 -0.060027 -0.280216 -0.180136
13.04542 6.10412 3.99977 -3.659934 -0.507033 -2.764713
12.93846 6.72684 5.69153 -3.500428 0.803929 2.165218
11.49015 6.69411 4.65746 -1.090103 -0.624073 0.284337
14.09164 8.30527 9.95498 0.386751 -0.454639 -0.584996
12.93846 7.42843 10.97892 -0.542541 -0.525799 -0.365773
14.27113 6.55773 10.19647 0.281352 -0.321479 0.322889
13.44165 10.08640 12.39211 -1.352086 -0.230294 -0.645598
13.77715 8.52804 11.60540 0.252734 0.488960 0.931902
14.54028 9.99603 10.99353 -1.048216 -0.201336 -1.550804
2.26014 4.19296 14.46486 -0.573718 -0.225825 0.320429
2.90898 3.57182 16.00679 -0.156845 0.047319 0.045805
1.25182 3.17201 15.51783 -0.627228 0.083397 -0.166283
1.35271 7.61772 10.59197 -0.210473 -0.225228 0.024664
16.74345 8.37534 10.70154 -0.267051 -0.152789 0.018732
1.00747 9.08768 9.66602 -0.301885 -0.882656 0.378556
7.89465 5.14908 6.55187 -0.900066 -1.424022 -4.211599
7.71854 4.33579 8.14978 -0.860041 -3.362952 1.242120
9.36357 4.56632 7.43101 3.104314 -3.499384 -1.455946
5.70617 11.04621 16.44014 -0.817449 -1.766366 -0.799829
7.35811 10.35487 16.47397 0.277234 -1.717465 -0.655918
5.97358 9.33285 16.01852 -0.262013 -0.534782 -0.363634
8.71795 15.96385 1.80543 0.030444 -0.231324 -0.450441
8.64485 0.02372 3.22299 0.248049 -0.434000 -1.259771
8.23424 15.30297 3.38358 0.441102 -0.287080 -0.339913
9.02815 16.92795 4.67155 0.221812 -0.179800 0.867135
7.43499 16.14813 4.50074 -0.019287 0.520012 0.637114
7.83342 0.05892 5.97785 0.169432 0.258740 0.131043
4.83077 6.30931 9.81356 -0.252911 -0.054402 0.364600
4.46377 7.91859 9.16410 -0.342548 -0.222261 -0.003367
3.68527 7.36247 10.67524 -0.025372 0.068550 0.130628
1.43132 2.09388 11.64700 0.389518 0.011317 0.016580
1.56037 3.39606 12.84496 0.488042 -0.612111 -0.482662
0.25681 3.43049 11.62400 0.322889 -0.619110 -0.674435
6.56152 6.89584 14.00864 0.537880 -0.089292 -0.143743
7.39138 7.57146 12.56537 1.083713 -0.662906 0.368222
7.43551 5.83421 12.88092 0.164277 -0.277152 -0.002525
-----------------------------------------------------------------------------------
total drift: 0.033964 0.021334 -0.066576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.3327438095 eV
energy without entropy= -1798.2650846736 energy(sigma->0) = -1798.31019076
d Force = 0.1191731E-01[ 0.119E-01, 0.120E-01] d Energy = 0.1190956E-01 0.775E-05
d Force =-0.9613799E-01[-0.962E-01,-0.961E-01] d Ewald =-0.9613847E-01 0.482E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 34 -------------------------------------------
--------------------------------------------
Iteration 34( 1) number of electron 1312.0000277 magnetization
--------------------------------------------
Iteration 34( 2) number of electron 1312.0000277 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0492674 -503.6573610 -538.3434563 -6.2798068 -3.5644991 41.3265847
in kB -172.5281381 -164.2475892 -175.5590640 -2.0479064 -1.1624180 13.4770033
external PRESSURE = -170.7782638 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.73 kB
total pressure = -168.05 kB
Total+kin. -169.649 -161.683 -172.804 -2.185 -1.005 13.403
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12312 1.34628 16.78366 0.217097 -0.756161 0.049638
4.14023 1.63378 6.54767 -2.374793 -0.994034 -1.514180
1.38233 3.75007 1.97386 -1.256289 -0.295287 -0.771038
4.16009 4.05713 4.13945 0.758660 0.490376 1.234209
1.77562 1.76745 8.61257 0.024693 0.976109 0.083681
4.09394 1.03238 14.66272 -0.998295 -0.754098 -1.366980
2.40341 4.13402 10.64725 0.650697 0.759643 -1.486143
4.58412 3.98297 13.03773 0.215720 -0.100776 -0.469375
1.39500 5.48093 16.38291 -1.153728 1.153538 0.835328
4.99392 5.44775 6.84719 -2.366643 1.220282 -1.040441
0.98011 10.59625 2.66126 -0.674072 -0.160663 2.118045
3.99267 10.73230 3.83753 -1.079871 1.032628 -1.750011
2.62913 6.34296 8.69268 0.746684 -2.209076 -0.144807
3.99721 6.59401 15.27560 -0.720768 0.465733 0.576014
1.40358 9.62156 12.04846 1.025546 -0.704687 1.674314
4.21206 9.19652 13.33721 -0.210784 0.305778 -0.440234
1.24518 13.26445 0.27518 -0.169104 1.147850 -0.982013
4.00626 13.25985 5.88538 -1.335848 -0.474163 -0.260684
1.52928 15.85487 2.12836 -0.359852 0.252786 -0.155368
4.11034 16.17611 4.30145 -0.390235 0.031178 -0.352928
1.48593 12.63320 7.77918 -0.663667 -0.340585 -3.399391
3.62720 12.44423 15.00103 -1.441879 -0.691589 -1.255221
1.20291 16.34140 10.87286 -2.630589 2.403147 2.590724
3.84043 15.29044 12.83142 -0.716237 -0.076470 0.282868
6.88313 1.21116 16.74580 0.763061 -0.810203 0.232354
8.16577 2.78791 6.41027 1.614635 -4.996233 -1.760596
7.01165 3.81458 2.00625 -0.862806 0.438129 -1.158962
10.06186 4.15633 4.24932 0.519569 -0.145626 -0.445913
6.65434 1.48822 8.77004 1.000411 -1.333702 1.507198
9.64604 1.55649 14.56505 0.105036 0.175063 -0.434287
7.19056 3.98409 11.03318 0.148711 -0.599532 0.454821
9.97437 4.17303 12.52980 0.334676 0.315418 0.167119
6.73046 6.66217 0.02230 0.717093 -0.225847 0.572786
9.77754 6.67068 6.79607 2.109482 3.121112 -0.337653
6.05988 9.65085 1.45332 -2.319468 -1.695992 0.444642
10.02386 9.58451 5.20294 0.901495 -0.441066 0.584075
7.09440 6.38471 8.92020 -1.929477 1.784297 1.621590
8.99405 7.03250 14.35369 1.946714 -0.037309 0.717743
6.78077 9.00857 11.19419 2.268214 0.036677 0.547641
9.73795 10.00435 12.46021 0.201712 -0.326307 -0.571524
8.04807 13.04967 15.66287 2.329534 0.848711 -0.726249
10.01652 12.21383 6.75488 0.538191 -0.217064 3.092356
6.38033 16.55813 2.34508 -1.678077 0.337685 -1.279152
7.27902 1.58373 4.11604 -2.043669 0.229032 0.097000
7.09758 13.62046 7.76441 0.351070 -1.860101 1.890321
10.46153 13.16729 13.94494 0.165575 -0.197509 0.146483
6.57493 15.69030 10.39007 0.689526 -0.863069 -0.590220
9.59643 15.92378 12.30436 0.365744 -0.365053 -0.009225
12.48546 1.94902 16.78496 0.787486 1.032585 -1.351103
16.02148 1.44019 6.61944 0.312961 -0.059487 0.277179
12.97560 4.37183 2.17426 -0.653010 -0.492451 -1.649265
15.86429 3.84022 4.27125 1.249974 -0.251360 0.277579
13.43654 1.47365 8.95422 1.434995 0.190974 2.367132
15.24576 1.38227 14.76480 -0.662457 -0.613803 0.048588
12.79733 4.41890 10.67468 -0.594897 0.487045 -0.189768
14.98758 4.45964 13.25717 -2.474104 0.694955 0.153931
13.58376 7.25927 1.11331 0.731554 -0.908523 1.186831
15.95335 6.64410 5.90460 4.262544 0.613854 0.221046
12.95492 8.57542 4.05139 0.186799 4.424342 -2.262906
15.86978 9.80744 4.92649 0.719952 -0.371330 -0.899563
12.47625 7.05065 8.59960 -4.177465 2.321669 2.333476
15.50935 6.68216 15.65600 -0.374292 -0.359292 0.136381
12.18867 9.87392 10.27131 -2.360673 0.419819 -2.901019
16.30918 9.71006 14.27323 2.249270 -1.352826 2.333372
13.00864 13.74357 15.99332 1.356610 0.141498 -1.325285
15.55865 12.87351 6.47751 0.177025 0.574188 -0.090433
14.09749 14.92640 1.84452 0.433450 0.825944 -0.650167
16.05005 15.64179 4.31157 0.072878 -0.240181 -1.035557
12.71730 12.95717 8.66944 -0.815535 0.007169 0.424260
15.96427 12.86017 15.13374 0.162177 -0.340809 0.203773
12.74076 15.72541 10.85511 0.400427 0.518946 0.204743
15.55608 15.38834 12.82023 0.340322 -0.124942 -0.934249
0.33822 16.97256 1.02106 3.855071 0.460866 -0.117390
3.19094 2.99492 5.50772 3.825970 -1.068339 -0.587772
2.26816 2.50987 0.80291 -4.072684 -0.335412 0.853768
4.97428 5.58646 4.98455 -1.445880 -2.743149 2.072061
5.56981 2.97922 3.19091 -1.218555 7.299227 -0.522884
2.81627 0.57610 7.54521 0.176209 4.109592 0.357063
0.40283 2.60407 7.46898 0.035994 -3.921218 0.586312
0.92282 1.10445 10.22128 2.026082 -2.554783 -2.786113
3.98509 2.09377 12.97703 1.367526 1.935599 3.180810
3.04300 3.05651 9.23382 -3.846379 -0.944366 1.421351
4.06650 4.67743 14.77888 3.110871 3.348384 -3.384151
6.49950 4.10843 12.84618 -2.881667 -0.752885 -3.219559
3.81095 4.98008 11.62306 -0.772599 -3.897856 1.422567
2.18683 0.50003 15.29012 1.338628 2.527966 1.925823
16.53147 2.37367 15.99469 0.208233 -3.947158 -0.867537
0.41873 4.96712 0.90778 3.917824 -1.186864 -0.731202
4.82063 12.46615 4.29908 -3.024814 -1.155974 2.243358
4.25314 10.16742 1.98477 3.612949 0.769546 2.679851
2.09041 10.81330 4.21057 1.878577 -0.924898 -3.887148
3.25310 5.10603 7.45390 2.496172 3.300208 0.849180
1.46274 5.48486 9.85398 3.733208 -1.007976 -0.730797
3.09692 7.77738 14.06844 4.652856 -0.003692 1.131193
4.71986 10.70631 14.65056 -3.463783 -0.099582 -2.362792
5.84282 8.25742 12.70414 -3.519557 4.906362 -2.039248
3.28402 9.88741 11.90803 -1.468703 -2.085858 3.561552
2.91127 6.55698 16.80652 -0.223110 -1.738775 -3.888089
0.31120 6.41715 15.15455 -1.764008 -0.561876 4.558314
3.33439 15.05177 5.61043 3.150426 -1.128080 -2.287369
2.44618 14.65765 0.89752 -3.876700 -0.266400 1.302715
5.14372 0.53005 5.29195 -4.353485 -0.996481 1.249783
5.27758 15.27756 3.15567 -0.452042 3.864455 1.069915
2.75125 0.02083 3.16431 0.411230 -3.879937 0.253667
2.36476 12.28140 6.13076 1.952362 2.996496 2.830548
16.84295 13.65183 7.62852 1.080071 -3.334362 -1.794195
3.09722 13.44653 13.37578 2.173070 1.377667 1.676706
4.92049 16.27360 14.18089 -3.669747 1.338091 -1.796810
4.85843 14.87226 11.13557 1.003352 2.149935 1.792993
2.21561 16.42561 12.54457 1.318018 -2.330070 -2.609080
2.05438 11.95543 16.03926 2.234988 3.620503 0.380241
16.70015 14.04199 16.42606 1.643700 -3.959228 -1.205059
6.17064 16.62671 0.52613 1.198078 3.175628 1.948873
9.56916 2.59803 5.25404 -0.755607 2.944490 4.464222
7.90452 2.31075 1.10150 -5.089908 0.362892 -4.335927
10.91136 5.49906 5.58430 -3.819254 -0.947250 0.440255
11.54515 3.33341 3.09780 0.827818 3.611722 0.257933
8.43222 4.95523 3.11948 0.214579 0.196343 0.247418
8.18217 1.43019 7.68555 -3.133050 2.432031 0.128706
5.29385 2.55163 7.90678 -2.240207 -10.104675 3.164055
5.98033 16.75248 8.91326 2.410095 1.435373 2.441423
8.83337 2.86699 13.42358 4.017517 -0.016403 0.474633
7.18198 2.09247 10.55868 -1.127052 2.867401 -2.581691
10.41225 5.74821 13.71941 -2.992054 -0.717985 -1.063026
11.66862 3.31688 11.87498 -1.202428 3.752099 -0.902745
8.97435 4.71067 11.02111 -2.115671 -2.620594 2.855736
8.15222 0.51784 15.38315 0.554887 3.936699 0.905607
6.13553 4.84289 0.50391 2.490499 2.201422 1.333588
8.96294 7.96893 5.66768 3.728481 0.325805 1.334623
6.46075 7.75469 1.65101 -0.198417 1.246194 -3.400773
10.80302 10.47081 6.67774 -2.697979 1.707411 -2.264561
11.26781 9.37700 3.69607 1.119462 -1.145169 3.755208
8.48816 5.58373 7.81382 2.003439 15.880056 7.854570
5.79372 7.01193 7.71892 1.574121 -3.663778 0.018463
6.14850 4.99723 9.86639 4.163097 -0.084617 1.219187
9.69508 8.95338 14.20534 -0.913230 -1.364899 -2.548952
7.89383 7.69744 10.21174 -3.552999 -0.139223 -0.648296
10.88594 11.70042 12.64605 -2.839287 -0.336059 2.373578
10.60090 9.00666 11.05575 0.991883 3.914027 1.706445
7.92019 10.46632 11.86737 1.462335 -3.937958 -0.082570
8.62466 6.65866 16.34309 -2.928116 0.808451 -1.828500
5.69574 7.36187 15.61114 -2.093863 -3.102192 2.210537
6.70712 2.66593 5.42609 4.309354 -2.577084 -1.661579
5.95129 1.16141 3.01513 3.082955 -6.549581 -0.800269
8.21298 12.03048 7.52441 1.077325 3.263942 -0.849392
5.12691 13.11477 7.61408 1.515787 0.620657 -2.595758
9.08509 14.32205 13.26500 4.353352 1.401345 -1.120291
7.57126 14.23695 9.60274 -3.132029 1.631708 -1.697028
10.64585 0.23759 13.46420 -4.016816 0.192764 0.020262
10.75484 15.37874 10.78719 1.600052 1.721787 3.130959
7.80236 16.73549 11.66735 0.813493 -3.551081 -1.219256
9.77596 12.42793 15.47365 -2.104062 2.139114 -3.038788
14.90908 2.59646 5.48986 3.810555 0.309129 -0.274439
13.57832 3.44357 0.49983 -3.144363 -0.843964 1.850638
16.95317 5.11259 5.28282 -3.614761 -0.033309 -0.948540
0.09981 2.79969 3.13376 -0.185650 3.890675 0.035739
14.55324 4.96770 3.28052 -0.708489 -4.036471 -1.089282
14.97034 0.54681 8.07200 -0.821770 3.710895 -1.428433
13.04390 0.66466 10.66629 0.495520 -2.350515 -2.962433
14.61992 2.52136 13.25849 2.075141 1.742989 2.989503
13.78211 3.38559 9.24183 -2.226074 -1.814490 2.367473
14.32315 5.37195 14.80337 3.307182 0.839674 -1.133494
14.16930 5.34974 11.70750 -1.126380 -4.198304 1.320705
13.60453 0.73303 15.68668 1.399746 3.966454 0.062626
10.82433 2.62804 15.85680 0.695560 -3.251451 -1.170286
12.24437 6.00140 1.66032 4.130348 -0.831162 0.532008
16.88681 8.34717 5.73967 -4.062458 0.318215 -1.716984
14.02788 8.51320 2.47929 -3.313671 -2.506915 0.629563
16.58973 11.56710 5.45252 -3.735645 -0.950210 1.431290
16.26025 9.74048 3.08749 2.526767 1.905093 3.229624
13.95597 9.61177 5.33221 1.528629 -1.449175 -3.263260
10.73637 7.61810 8.16292 -0.462834 -3.566992 -3.676483
11.62361 5.77943 9.82067 3.128714 -2.701512 -0.032870
15.01914 8.53928 15.24300 4.067636 -1.107560 -1.490112
12.60495 9.01782 8.59139 -0.837232 0.925484 3.122598
16.92849 11.19757 15.33871 -3.845170 0.299589 -2.397943
0.84289 8.80331 13.65690 -2.177856 3.269598 -1.357754
15.21459 6.41557 0.52321 -2.771753 2.507361 -2.319877
14.83873 14.34365 5.32060 3.515213 -0.610844 0.621854
13.96751 15.20442 16.91167 -1.569835 -2.793448 1.333394
16.95651 0.05448 5.49101 -3.515049 0.035495 0.074538
0.48680 14.73526 3.40253 -0.426540 4.130133 -0.508538
14.99758 16.36450 2.84224 0.299187 -3.495375 1.000682
14.05039 11.92994 7.52169 0.583469 3.708830 0.082576
11.17331 13.55101 7.62302 0.769025 -3.927620 0.190590
11.94573 11.85275 10.14702 2.179022 -1.208389 -3.075878
16.20192 13.57546 13.32562 -1.757687 2.200329 2.856405
13.63880 14.61793 9.42514 -3.523746 -1.047971 1.169360
16.27595 16.78380 14.09162 -3.398538 0.462575 -1.026957
16.35112 15.64187 11.05789 1.874096 0.724665 3.532428
13.54061 15.31585 12.64477 2.486739 0.980416 -3.229067
14.17275 12.38951 15.47989 1.824589 3.636488 0.016214
12.03336 14.28453 14.40042 -1.342835 -3.111677 2.057749
2.77458 4.86963 2.91978 -0.073866 -2.435565 0.404843
0.63954 12.32591 1.86311 0.629597 0.700426 -0.211614
5.25403 2.12135 15.97876 0.595095 -2.299774 -0.544407
6.01821 3.94082 7.17691 -2.619821 5.533777 -0.297651
0.60294 11.30989 11.92917 3.131165 0.344069 -0.223277
4.67717 13.56074 16.07301 -0.427093 -0.431888 -0.112938
2.13769 15.33203 9.62027 -2.048378 5.173201 1.202242
8.74443 10.80517 4.57524 0.533171 -3.492751 1.707010
8.65000 2.42152 3.15350 -0.922058 -3.015501 -0.249948
7.56089 14.93626 6.50148 1.626992 -1.806062 1.375076
11.90795 0.96043 1.27596 0.514423 0.117535 -0.649330
12.57021 6.83969 4.66491 -9.163088 5.513158 -3.072754
13.56164 7.36971 10.08971 1.620981 -0.939917 -0.691643
13.63992 9.58488 11.43336 -2.788267 0.273904 -0.179101
2.01923 3.93705 15.50075 -0.717207 0.633574 0.238837
0.81279 8.56578 10.60514 0.732451 -0.009361 1.514137
8.29682 4.36788 7.21916 2.594100 -3.839117 -1.334696
6.30596 10.14518 16.65799 -2.135956 -4.129255 -1.233089
8.18232 16.17352 2.73203 -0.185219 -1.026604 -2.977488
7.96874 0.01073 4.89967 -0.662698 1.974235 2.147494
4.05595 7.05916 9.69246 -1.435811 -0.389712 -0.152002
1.29569 3.16242 11.80825 1.928457 -0.836672 -1.173127
7.42739 6.80954 13.34638 1.895385 -0.607097 1.011796
4.86147 9.23825 5.08610 -1.157903 -0.204265 0.924933
2.02774 9.37328 1.26557 -1.662049 -1.708239 0.541551
15.51061 6.31607 7.96669 0.438534 -1.219451 0.296430
1.59239 7.89380 7.67076 -0.853575 -1.163660 -0.337315
1.02101 10.77038 8.69843 -1.020289 0.871455 -1.131266
2.83888 13.68920 9.03370 2.758656 -6.903627 -3.320783
7.43256 10.75112 2.64610 -1.548784 -1.805468 -3.045433
7.04449 11.96712 0.19257 2.660409 5.586793 2.451912
9.76673 12.84088 4.73230 4.207827 5.932309 0.611128
8.09651 15.12351 16.16748 1.369402 -0.881052 0.606362
15.14460 13.10816 2.19778 0.314806 0.358422 -0.672183
5.33451 9.80988 9.84939 -0.310518 1.061144 0.783254
7.00611 12.79352 13.81600 -0.826371 -1.828578 -0.323694
12.12125 14.72933 2.61218 -0.695604 2.088768 0.812822
11.72532 1.29966 7.69729 0.690727 0.047132 -1.192012
0.10137 4.74062 13.15544 -3.158955 1.755953 1.774291
14.17312 6.67923 4.84111 14.138943 -0.718229 1.544927
15.29527 10.50402 12.57886 0.074981 0.719866 4.133793
12.78439 8.36046 16.47257 0.386695 0.480493 -0.040332
11.61938 12.89672 0.35649 0.242279 0.242911 0.553364
3.30284 5.41930 2.14944 0.412174 0.130926 -0.530382
1.68688 12.46011 2.12696 1.443780 -0.584267 -0.280460
4.61889 2.42023 16.81649 -0.183436 -0.141501 0.260744
2.22694 5.60095 3.50733 -0.343354 0.158516 0.460190
0.20968 11.68353 1.10556 0.197396 -1.151752 -1.183934
5.58247 3.02128 15.46411 0.139703 0.201998 -0.254588
6.10803 8.98348 4.67370 0.254535 0.345377 -0.555449
2.29534 10.08858 0.16835 -0.273360 0.899125 -0.064615
15.01277 7.44344 8.50850 0.362219 0.558066 -0.709053
2.43856 8.89062 7.40271 0.827345 -0.203449 0.087186
1.99307 10.45814 9.57526 0.635977 0.971600 -0.301569
3.97374 12.98927 9.15210 1.126113 -1.641331 -0.623576
6.92904 11.97572 2.88777 -0.612556 0.018220 0.137053
7.28189 12.53768 1.36875 1.091981 2.488067 0.149462
8.50558 13.23953 4.53895 -0.198030 -0.069978 0.336076
6.99873 15.72209 15.68732 -0.333444 -0.867557 -0.439631
14.41455 12.31344 2.97702 -0.943904 0.219553 0.321652
5.90404 10.03757 8.65839 0.924788 -0.119967 -0.058472
6.91573 13.95982 13.16791 0.292304 0.509436 0.451123
11.94276 13.48320 3.05823 0.666907 -0.337254 -0.082194
10.64143 1.06858 8.44323 0.051719 -0.074917 0.858037
0.36741 5.83697 12.43315 -0.581540 0.377852 -0.214903
13.52115 5.52685 5.09598 3.899095 -2.772674 2.068646
16.00453 10.25150 11.48062 0.409325 -0.508480 0.397263
11.47294 8.13140 16.37629 -0.579970 -0.601014 0.618615
11.70960 11.56053 0.29037 0.418203 -0.338573 -0.763648
6.98408 4.07092 6.75603 -2.292676 0.175844 -0.777402
6.08070 3.76497 8.24978 1.018956 2.398642 0.847357
5.54852 3.08489 6.68457 0.008915 1.874659 -2.908081
16.91577 11.44051 12.74563 0.578286 0.985240 0.232657
1.37549 12.07715 11.98503 0.378843 0.376940 -0.044543
0.07560 11.40054 10.98788 -0.029749 0.418889 -0.379088
5.72156 13.50674 15.74895 -0.507083 0.228323 -0.035102
4.31945 14.58980 16.00158 -0.219753 0.144109 -0.096459
4.60876 13.22898 0.11314 -0.079818 0.038921 0.108299
1.47986 14.57752 9.19519 -2.503336 1.411895 0.601083
2.50626 15.98704 8.82925 0.116066 0.436030 -0.126355
2.98126 14.85231 10.11637 0.368829 2.121495 2.425010
7.85679 10.27248 4.25141 -0.110779 -1.038082 1.487594
8.47758 11.49021 5.36777 -1.117772 -1.179542 0.378472
9.15935 11.37840 3.74000 -0.286504 -1.385098 -0.165589
9.56349 2.40765 3.74536 0.079458 -0.692104 -0.921379
8.81242 1.88419 2.22051 0.779565 -0.277336 0.428211
8.37806 3.44900 2.95808 1.095132 0.113274 0.382279
6.92287 15.52135 7.14807 -1.129872 0.356265 1.070961
7.34665 14.10187 5.83370 -0.536250 -0.920321 -0.079886
6.96610 15.45572 5.75377 -0.520259 0.610740 -0.645776
12.59332 1.13325 2.11313 0.062249 0.001659 0.016797
10.91027 1.28182 1.54623 -0.375900 0.178383 0.106757
11.89937 16.89959 1.02811 -0.060326 -0.279678 -0.179779
13.04555 6.10392 3.99974 -3.661649 -0.504043 -2.762185
12.93838 6.72705 5.69158 -3.500967 0.804226 2.161566
11.49001 6.69412 4.65760 -1.087452 -0.623612 0.282384
14.09150 8.30508 9.95508 0.390535 -0.448113 -0.585966
12.93835 7.42847 10.97891 -0.542122 -0.525472 -0.365912
14.27089 6.55775 10.19657 0.285474 -0.325579 0.323260
13.44148 10.08650 12.39231 -1.349588 -0.234130 -0.653263
13.77739 8.52829 11.60550 0.252672 0.480871 0.932657
14.54011 9.99603 10.99365 -1.042895 -0.198297 -1.553286
2.26009 4.19314 14.46479 -0.573486 -0.226644 0.321719
2.90886 3.57194 16.00686 -0.154140 0.046223 0.046028
1.25194 3.17206 15.51778 -0.630401 0.080308 -0.166507
1.35282 7.61779 10.59159 -0.211484 -0.224608 0.026513
16.74343 8.37522 10.70143 -0.267812 -0.152977 0.018795
1.00757 9.08763 9.66594 -0.303196 -0.882520 0.380917
7.89446 5.14907 6.55173 -0.897766 -1.426241 -4.207325
7.71845 4.33541 8.14971 -0.857563 -3.360253 1.241108
9.36397 4.56639 7.43084 3.094852 -3.498436 -1.456856
5.70580 11.04629 16.43993 -0.810062 -1.774145 -0.796448
7.35808 10.35490 16.47379 0.277556 -1.717396 -0.656063
5.97347 9.33270 16.01882 -0.261858 -0.536061 -0.365609
8.71802 15.96393 1.80547 0.030137 -0.231668 -0.450543
8.64503 0.02364 3.22293 0.248122 -0.431966 -1.257739
8.23417 15.30307 3.38351 0.441553 -0.288986 -0.338789
9.02804 16.92789 4.67173 0.225945 -0.180780 0.865566
7.43482 16.14808 4.50067 -0.017886 0.521598 0.638201
7.83328 0.05889 5.97780 0.169086 0.258580 0.134174
4.83076 6.30941 9.81356 -0.249800 -0.058027 0.365207
4.46376 7.91839 9.16385 -0.342702 -0.221525 -0.001824
3.68517 7.36234 10.67529 -0.024399 0.069376 0.129734
1.43125 2.09385 11.64716 0.389011 0.012432 0.015377
1.56074 3.39584 12.84500 0.485788 -0.610743 -0.485459
0.25696 3.43066 11.62401 0.321166 -0.618831 -0.674159
6.56150 6.89588 14.00891 0.540142 -0.088647 -0.147551
7.39171 7.57121 12.56502 1.081867 -0.664044 0.371423
7.43542 5.83441 12.88104 0.164106 -0.286703 -0.005925
-----------------------------------------------------------------------------------
total drift: 0.036987 0.023802 -0.065330
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.3450315798 eV
energy without entropy= -1798.2780920886 energy(sigma->0) = -1798.32271842
d Force = 0.1228220E-01[ 0.122E-01, 0.123E-01] d Energy = 0.1228777E-01-0.557E-05
d Force =-0.9534006E-01[-0.954E-01,-0.953E-01] d Ewald =-0.9533984E-01-0.215E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 35 -------------------------------------------
--------------------------------------------
Iteration 35( 1) number of electron 1312.0000276 magnetization
--------------------------------------------
Iteration 35( 2) number of electron 1312.0000276 magnetization
--------------------------------------------
Iteration 35( 3) number of electron 1312.0000276 magnetization
--------------------------------------------
Iteration 35( 4) number of electron 1312.0000276 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0134312 -503.6322884 -538.3411044 -6.2742922 -3.5441806 41.3319493
in kB -172.5164516 -164.2394128 -175.5582970 -2.0461080 -1.1557919 13.4787527
external PRESSURE = -170.7713871 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.74 kB
total pressure = -168.04 kB
Total+kin. -169.635 -161.671 -172.802 -2.185 -0.997 13.406
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12313 1.34622 16.78368 0.216507 -0.755386 0.049715
4.14020 1.63378 6.54768 -2.374061 -0.993486 -1.513509
1.38229 3.75004 1.97386 -1.255611 -0.295207 -0.770187
4.16007 4.05713 4.13942 0.760131 0.489990 1.234759
1.77562 1.76746 8.61262 0.024087 0.976173 0.083352
4.09390 1.03237 14.66273 -0.997846 -0.754292 -1.366972
2.40341 4.13398 10.64725 0.651299 0.761109 -1.487593
4.58405 3.98298 13.03769 0.216276 -0.100098 -0.469179
1.39502 5.48091 16.38295 -1.154093 1.153268 0.834005
4.99395 5.44772 6.84715 -2.367854 1.221563 -1.040827
0.98010 10.59627 2.66125 -0.674344 -0.160323 2.119097
3.99270 10.73231 3.83754 -1.080562 1.032648 -1.750625
2.62915 6.34302 8.69269 0.746889 -2.211075 -0.144488
3.99723 6.59404 15.27559 -0.721095 0.464898 0.575256
1.40353 9.62154 12.04841 1.027221 -0.704535 1.674916
4.21207 9.19649 13.33724 -0.210832 0.306138 -0.442186
1.24515 13.26444 0.27517 -0.169827 1.148682 -0.983081
4.00629 13.25984 5.88535 -1.336381 -0.473994 -0.259876
1.52925 15.85487 2.12834 -0.360178 0.252195 -0.154349
4.11027 16.17609 4.30145 -0.389795 0.031871 -0.353181
1.48596 12.63320 7.77915 -0.664600 -0.340056 -3.398544
3.62725 12.44426 15.00104 -1.442786 -0.693024 -1.256628
1.20295 16.34139 10.87285 -2.632208 2.403916 2.591151
3.84037 15.29050 12.83144 -0.715738 -0.077204 0.282375
6.88307 1.21117 16.74581 0.764120 -0.810687 0.231958
8.16576 2.78790 6.41024 1.616227 -4.995611 -1.758726
7.01165 3.81455 2.00623 -0.861387 0.438117 -1.157666
10.06182 4.15633 4.24930 0.520092 -0.144922 -0.446260
6.65428 1.48822 8.77008 1.000327 -1.333048 1.505833
9.64600 1.55653 14.56505 0.105312 0.174477 -0.433858
7.19055 3.98410 11.03319 0.148200 -0.599419 0.454816
9.97441 4.17303 12.52979 0.334520 0.316006 0.167517
6.73046 6.66218 0.02230 0.717338 -0.226705 0.572684
9.77753 6.67071 6.79607 2.108280 3.119595 -0.337031
6.05986 9.65084 1.45335 -2.317311 -1.694560 0.443654
10.02384 9.58451 5.20299 0.902013 -0.440606 0.582905
7.09441 6.38471 8.92026 -1.929738 1.783155 1.620478
8.99399 7.03248 14.35372 1.947507 -0.036483 0.717801
6.78076 9.00856 11.19417 2.267539 0.037963 0.548217
9.73797 10.00431 12.46016 0.201399 -0.325040 -0.570907
8.04807 13.04966 15.66292 2.331565 0.849673 -0.727060
10.01651 12.21385 6.75497 0.537552 -0.216394 3.090103
6.38031 16.55812 2.34509 -1.676900 0.338320 -1.279062
7.27904 1.58375 4.11604 -2.043118 0.227003 0.096820
7.09755 13.62040 7.76441 0.351153 -1.859896 1.890339
10.46157 13.16733 13.94488 0.167122 -0.197546 0.149156
6.57496 15.69034 10.39006 0.689738 -0.863516 -0.589395
9.59640 15.92375 12.30439 0.366236 -0.366249 -0.008510
12.48546 1.94902 16.78494 0.787757 1.031560 -1.350344
16.02151 1.44017 6.61942 0.312909 -0.060341 0.277294
12.97557 4.37182 2.17424 -0.653700 -0.492605 -1.649156
15.86428 3.84022 4.27127 1.248858 -0.253233 0.277122
13.43655 1.47362 8.95418 1.434407 0.190676 2.366753
15.24576 1.38227 14.76476 -0.663060 -0.613768 0.048759
12.79732 4.41894 10.67468 -0.594993 0.486509 -0.190800
14.98757 4.45962 13.25717 -2.472123 0.695464 0.154454
13.58381 7.25930 1.11333 0.730365 -0.908184 1.186036
15.95336 6.64415 5.90462 4.266867 0.617181 0.228840
12.95493 8.57544 4.05146 0.182374 4.428605 -2.268458
15.86983 9.80740 4.92651 0.719649 -0.370173 -0.900398
12.47620 7.05068 8.59958 -4.176358 2.322064 2.334770
15.50937 6.68217 15.65597 -0.374604 -0.358973 0.136915
12.18868 9.87393 10.27131 -2.360640 0.418944 -2.900365
16.30922 9.71006 14.27319 2.248839 -1.351554 2.333162
13.00864 13.74356 15.99331 1.354011 0.140331 -1.321484
15.55865 12.87348 6.47750 0.176709 0.576002 -0.091192
14.09753 14.92638 1.84449 0.428258 0.825541 -0.649573
16.05008 15.64178 4.31162 0.070552 -0.240053 -1.037551
12.71726 12.95718 8.66948 -0.814813 0.007467 0.423823
15.96424 12.86015 15.13372 0.159966 -0.341249 0.205129
12.74078 15.72539 10.85511 0.400101 0.519300 0.205327
15.55608 15.38834 12.82025 0.340253 -0.125179 -0.934557
0.33820 16.97256 1.02110 3.855510 0.460879 -0.117934
3.19097 2.99498 5.50775 3.825719 -1.068847 -0.587914
2.26812 2.50986 0.80286 -4.072087 -0.335876 0.853615
4.97428 5.58639 4.98455 -1.445650 -2.742050 2.070706
5.56974 2.97923 3.19095 -1.220107 7.298558 -0.521613
2.81628 0.57609 7.54520 0.176633 4.109948 0.356854
0.40284 2.60402 7.46904 0.036130 -3.921027 0.586039
0.92277 1.10443 10.22128 2.026574 -2.555014 -2.785920
3.98509 2.09376 12.97704 1.367349 1.935684 3.180866
3.04301 3.05650 9.23384 -3.845916 -0.944510 1.421124
4.06648 4.67752 14.77889 3.110862 3.348241 -3.383859
6.49947 4.10843 12.84618 -2.881410 -0.752892 -3.219370
3.81091 4.98011 11.62309 -0.772232 -3.898816 1.422901
2.18685 0.49999 15.29008 1.339008 2.527972 1.925912
16.53155 2.37368 15.99466 0.208206 -3.947488 -0.867290
0.41875 4.96713 0.90779 3.918475 -1.187338 -0.731232
4.82063 12.46620 4.29911 -3.024604 -1.156190 2.243279
4.25307 10.16747 1.98481 3.613747 0.769601 2.680336
2.09041 10.81332 4.21056 1.879139 -0.925055 -3.887181
3.25307 5.10605 7.45388 2.497088 3.300465 0.849268
1.46274 5.48488 9.85400 3.732661 -1.008171 -0.730604
3.09693 7.77740 14.06841 4.652872 -0.003888 1.131777
4.71989 10.70637 14.65062 -3.463899 -0.099115 -2.362346
5.84278 8.25749 12.70408 -3.517855 4.904327 -2.037792
3.28403 9.88743 11.90801 -1.468889 -2.085679 3.560846
2.91126 6.55693 16.80647 -0.222943 -1.738682 -3.888251
0.31122 6.41715 15.15462 -1.763911 -0.561450 4.558240
3.33441 15.05183 5.61043 3.150613 -1.128205 -2.288101
2.44623 14.65757 0.89752 -3.877214 -0.265909 1.302705
5.14370 0.53014 5.29194 -4.353666 -0.996629 1.250037
5.27760 15.27757 3.15562 -0.452190 3.862861 1.069767
2.75128 0.02079 3.16422 0.411109 -3.879695 0.254074
2.36472 12.28140 6.13077 1.952984 2.996588 2.830204
16.84293 13.65180 7.62853 1.079981 -3.334454 -1.794327
3.09720 13.44656 13.37578 2.173138 1.377892 1.677012
4.92052 16.27367 14.18085 -3.670278 1.338084 -1.796331
4.85845 14.87225 11.13562 1.003273 2.150491 1.792967
2.21560 16.42559 12.54454 1.318243 -2.329907 -2.608627
2.05439 11.95540 16.03929 2.235111 3.620641 0.380628
16.70019 14.04197 16.42607 1.644492 -3.958810 -1.204824
6.17065 16.62675 0.52607 1.198175 3.176227 1.949709
9.56911 2.59802 5.25410 -0.755705 2.943861 4.463429
7.90453 2.31077 1.10145 -5.089760 0.362301 -4.335532
10.91136 5.49906 5.58424 -3.817879 -0.945096 0.440199
11.54514 3.33339 3.09779 0.829149 3.611547 0.257145
8.43224 4.95522 3.11952 0.214491 0.194116 0.247318
8.18221 1.43023 7.68562 -3.133874 2.432190 0.128139
5.29388 2.55160 7.90679 -2.240089 -10.107165 3.164214
5.98036 16.75259 8.91322 2.409659 1.434590 2.441652
8.83333 2.86702 13.42362 4.017286 -0.016614 0.474218
7.18197 2.09246 10.55870 -1.127252 2.867463 -2.581895
10.41227 5.74824 13.71942 -2.991878 -0.718700 -1.063385
11.66866 3.31689 11.87498 -1.202753 3.752332 -0.902733
8.97435 4.71064 11.02107 -2.115883 -2.620826 2.856358
8.15226 0.51786 15.38314 0.554752 3.936604 0.905208
6.13553 4.84287 0.50392 2.489824 2.202154 1.332413
8.96287 7.96888 5.66769 3.728851 0.326029 1.334933
6.46077 7.75471 1.65102 -0.198772 1.246114 -3.400629
10.80303 10.47082 6.67769 -2.698151 1.707039 -2.264277
11.26779 9.37700 3.69599 1.119171 -1.145080 3.756420
8.48807 5.58370 7.81383 2.001145 15.874339 7.854271
5.79370 7.01189 7.71894 1.574753 -3.663732 0.018708
6.14843 4.99725 9.86643 4.164133 -0.084870 1.219075
9.69507 8.95335 14.20540 -0.913555 -1.365631 -2.549180
7.89385 7.69746 10.21177 -3.552740 -0.140211 -0.648881
10.88600 11.70042 12.64605 -2.839292 -0.336425 2.372834
10.60088 9.00666 11.05572 0.992299 3.914095 1.706432
7.92017 10.46630 11.86731 1.462436 -3.938334 -0.082362
8.62472 6.65863 16.34306 -2.928621 0.808620 -1.828466
5.69575 7.36185 15.61110 -2.094238 -3.101985 2.211244
6.70716 2.66595 5.42613 4.308403 -2.577628 -1.662848
5.95134 1.16134 3.01507 3.081486 -6.546991 -0.800326
8.21302 12.03038 7.52436 1.077426 3.264369 -0.849201
5.12688 13.11477 7.61407 1.516130 0.620395 -2.596099
9.08508 14.32214 13.26500 4.351182 1.401580 -1.120716
7.57127 14.23691 9.60284 -3.132099 1.632350 -1.697710
10.64586 0.23761 13.46416 -4.016664 0.192976 0.020403
10.75485 15.37868 10.78727 1.599926 1.722078 3.129732
7.80233 16.73547 11.66735 0.813330 -3.550703 -1.219517
9.77591 12.42797 15.47360 -2.105671 2.139402 -3.039008
14.90914 2.59642 5.48984 3.810443 0.309278 -0.274498
13.57831 3.44352 0.49978 -3.143848 -0.843096 1.850699
16.95318 5.11255 5.28285 -3.617275 -0.029711 -0.948374
0.09990 2.79963 3.13383 -0.185973 3.891022 0.034790
14.55324 4.96763 3.28050 -0.708379 -4.036440 -1.089211
14.97034 0.54674 8.07195 -0.821760 3.711627 -1.428108
13.04388 0.66464 10.66627 0.495636 -2.350726 -2.962378
14.61993 2.52137 13.25858 2.075166 1.742947 2.989162
13.78205 3.38563 9.24175 -2.225806 -1.814668 2.368239
14.32320 5.37194 14.80341 3.307021 0.839666 -1.133974
14.16933 5.34979 11.70748 -1.126741 -4.199182 1.321291
13.60445 0.73311 15.68668 1.400597 3.966282 0.062002
10.82435 2.62803 15.85686 0.695053 -3.250875 -1.170804
12.24434 6.00143 1.66035 4.131115 -0.832042 0.532008
16.88680 8.34711 5.73968 -4.062126 0.317686 -1.717076
14.02785 8.51330 2.47932 -3.313101 -2.507710 0.629818
16.58968 11.56717 5.45251 -3.735529 -0.951147 1.431682
16.26021 9.74048 3.08752 2.527476 1.905051 3.229968
13.95599 9.61172 5.33224 1.528908 -1.450677 -3.263357
10.73634 7.61809 8.16295 -0.462867 -3.566774 -3.676553
11.62361 5.77938 9.82067 3.128724 -2.701254 -0.032637
15.01918 8.53931 15.24301 4.067825 -1.108031 -1.490457
12.60495 9.01782 8.59136 -0.836994 0.925130 3.122702
16.92847 11.19759 15.33873 -3.844776 0.299132 -2.398503
0.84292 8.80329 13.65688 -2.178094 3.269494 -1.357745
15.21455 6.41557 0.52317 -2.771367 2.507594 -2.319593
14.83872 14.34362 5.32060 3.515781 -0.611249 0.622425
13.96750 15.20440 16.91178 -1.567934 -2.791897 1.331859
16.95651 0.05450 5.49101 -3.514625 0.035660 0.074786
0.48679 14.73531 3.40257 -0.425498 4.130186 -0.508946
14.99761 16.36443 2.84220 0.301059 -3.494529 1.001638
14.05034 11.92997 7.52171 0.583392 3.708352 0.082982
11.17331 13.55100 7.62300 0.768566 -3.928472 0.191170
11.94581 11.85279 10.14708 2.179017 -1.208526 -3.076520
16.20193 13.57550 13.32565 -1.757530 2.200638 2.855444
13.63875 14.61792 9.42510 -3.523957 -1.048254 1.169849
16.27591 16.78382 14.09156 -3.398509 0.462768 -1.026642
16.35109 15.64194 11.05787 1.874363 0.724240 3.533080
13.54060 15.31591 12.64473 2.486634 0.980102 -3.229134
14.17273 12.38951 15.47991 1.826379 3.634506 0.014742
12.03333 14.28453 14.40041 -1.343444 -3.110426 2.054868
2.77463 4.86962 2.91980 -0.075646 -2.438980 0.404612
0.63966 12.32593 1.86311 0.628308 0.700968 -0.210119
5.25405 2.12133 15.97877 0.591902 -2.300572 -0.540952
6.01825 3.94095 7.17686 -2.620664 5.531373 -0.301191
0.60300 11.30991 11.92917 3.140553 0.342995 -0.227179
4.67712 13.56073 16.07292 -0.421704 -0.428280 -0.110960
2.13768 15.33207 9.62028 -2.043130 5.173692 1.199784
8.74447 10.80510 4.57528 0.534962 -3.496655 1.698788
8.65004 2.42147 3.15343 -0.919199 -3.016496 -0.249941
7.56089 14.93622 6.50146 1.630192 -1.811577 1.368053
11.90799 0.96043 1.27595 0.524390 0.116516 -0.649097
12.57012 6.83960 4.66487 -9.140190 5.513287 -3.075066
13.56165 7.36970 10.08977 1.611590 -0.941433 -0.691206
13.63992 9.58485 11.43333 -2.796432 0.283250 -0.170705
2.01923 3.93702 15.50068 -0.716584 0.638946 0.238155
0.81274 8.56579 10.60516 0.734857 -0.009827 1.509469
8.29686 4.36788 7.21917 2.599375 -3.833297 -1.335468
6.30600 10.14513 16.65798 -2.142790 -4.120804 -1.234494
8.18232 16.17360 2.73204 -0.185582 -1.027173 -2.980207
7.96874 0.01060 4.89974 -0.668862 1.975471 2.143502
4.05600 7.05912 9.69252 -1.439945 -0.386659 -0.153423
1.29577 3.16247 11.80819 1.930160 -0.839776 -1.168135
7.42732 6.80948 13.34639 1.893594 -0.595911 1.014898
4.86154 9.23826 5.08605 -1.161734 -0.203588 0.926693
2.02778 9.37326 1.26565 -1.662603 -1.707895 0.541776
15.51058 6.31604 7.96670 0.436070 -1.214088 0.298706
1.59239 7.89380 7.67075 -0.854501 -1.164644 -0.337112
1.02099 10.77036 8.69841 -1.015642 0.870882 -1.127260
2.83894 13.68919 9.03368 2.757397 -6.898790 -3.318817
7.43257 10.75115 2.64611 -1.552336 -1.801096 -3.044061
7.04449 11.96713 0.19254 2.658929 5.583704 2.446297
9.76674 12.84086 4.73233 4.209986 5.933941 0.612528
8.09649 15.12355 16.16748 1.369652 -0.881664 0.606326
15.14458 13.10815 2.19770 0.320089 0.361514 -0.676557
5.33446 9.80986 9.84941 -0.310321 1.060715 0.782576
7.00616 12.79351 13.81604 -0.826290 -1.832248 -0.322357
12.12122 14.72935 2.61215 -0.693294 2.092065 0.812579
11.72532 1.29972 7.69728 0.692291 0.048147 -1.193172
0.10137 4.74067 13.15546 -3.160285 1.755041 1.773846
14.17315 6.67922 4.84112 14.120390 -0.723035 1.536774
15.29533 10.50403 12.57887 0.072955 0.720888 4.140027
12.78441 8.36042 16.47258 0.392228 0.481589 -0.039543
11.61942 12.89674 0.35647 0.243528 0.243360 0.552748
3.30254 5.41946 2.14949 0.414898 0.132108 -0.533091
1.68693 12.46011 2.12684 1.446720 -0.584206 -0.279440
4.61890 2.42012 16.81666 -0.181534 -0.142077 0.257683
2.22691 5.60084 3.50721 -0.345221 0.160348 0.462924
0.21018 11.68336 1.10564 0.195862 -1.153534 -1.186808
5.58237 3.02121 15.46410 0.140248 0.203772 -0.255084
6.10790 8.98346 4.67360 0.258541 0.344612 -0.556872
2.29515 10.08865 0.16847 -0.273071 0.899131 -0.065419
15.01280 7.44367 8.50867 0.364452 0.552817 -0.711668
2.43853 8.89057 7.40275 0.828327 -0.202100 0.086845
1.99336 10.45821 9.57527 0.631404 0.972350 -0.305209
3.97379 12.98916 9.15196 1.126128 -1.640356 -0.622869
6.92904 11.97599 2.88766 -0.610356 0.013860 0.135600
7.28179 12.53760 1.36852 1.093050 2.490888 0.154865
8.50565 13.23949 4.53889 -0.199369 -0.069821 0.336115
6.99863 15.72190 15.68732 -0.333667 -0.867017 -0.439714
14.41483 12.31344 2.97678 -0.947851 0.215759 0.325757
5.90390 10.03761 8.65835 0.924638 -0.120059 -0.057985
6.91535 13.95953 13.16777 0.292292 0.512879 0.449793
11.94276 13.48327 3.05816 0.666795 -0.339206 -0.082130
10.64149 1.06827 8.44306 0.050282 -0.075393 0.859373
0.36714 5.83702 12.43314 -0.581379 0.378092 -0.214978
13.52110 5.52696 5.09609 3.897846 -2.775389 2.067824
16.00452 10.25162 11.48084 0.411978 -0.509817 0.392622
11.47321 8.13118 16.37611 -0.585144 -0.602061 0.618349
11.70981 11.56059 0.29028 0.418008 -0.339387 -0.764258
6.98405 4.07083 6.75582 -2.292685 0.177103 -0.776188
6.08030 3.76508 8.24969 1.019776 2.398741 0.848364
5.54854 3.08498 6.68448 0.009101 1.876596 -2.905373
16.91633 11.44064 12.74553 0.569853 0.986152 0.241880
1.37560 12.07710 11.98492 0.379582 0.376634 -0.044913
0.07559 11.40071 10.98814 -0.032366 0.419094 -0.384160
5.72175 13.50680 15.74896 -0.513376 0.229023 -0.033935
4.31930 14.58991 16.00185 -0.218241 0.140470 -0.096845
4.60879 13.22881 0.11307 -0.079819 0.039250 0.106994
1.48001 14.57758 9.19513 -2.506414 1.409735 0.599364
2.50636 15.98724 8.82933 0.115135 0.434327 -0.125241
2.98128 14.85256 10.11657 0.369682 2.118651 2.423339
7.85679 10.27262 4.25155 -0.110387 -1.039273 1.487516
8.47766 11.49007 5.36749 -1.118916 -1.174116 0.385660
9.15943 11.37861 3.74009 -0.287769 -1.388542 -0.163759
9.56351 2.40756 3.74550 0.077564 -0.693362 -0.922711
8.81241 1.88391 2.22041 0.779166 -0.273940 0.431538
8.37839 3.44911 2.95840 1.092185 0.114075 0.379222
6.92302 15.52119 7.14787 -1.134563 0.361127 1.076631
7.34672 14.10168 5.83380 -0.535407 -0.918567 -0.079106
6.96606 15.45569 5.75371 -0.519524 0.609274 -0.645191
12.59354 1.13323 2.11317 0.058830 0.000944 0.013276
10.91052 1.28198 1.54598 -0.382767 0.180167 0.109629
11.89938 16.89959 1.02808 -0.060501 -0.279346 -0.179407
13.04567 6.10373 3.99971 -3.663500 -0.504279 -2.761749
12.93829 6.72725 5.69163 -3.497831 0.801169 2.166222
11.48986 6.69413 4.65773 -1.090749 -0.624785 0.285690
14.09137 8.30489 9.95518 0.394241 -0.441581 -0.586958
12.93823 7.42850 10.97890 -0.541764 -0.525121 -0.366035
14.27065 6.55777 10.19667 0.289644 -0.329780 0.323499
13.44130 10.08660 12.39250 -1.347037 -0.238143 -0.661413
13.77763 8.52855 11.60559 0.252604 0.472869 0.933340
14.53993 9.99602 10.99378 -1.037646 -0.195240 -1.555568
2.26003 4.19332 14.46472 -0.573253 -0.227457 0.322978
2.90873 3.57205 16.00694 -0.151470 0.045119 0.046216
1.25206 3.17211 15.51774 -0.633569 0.077236 -0.166707
1.35294 7.61785 10.59120 -0.212582 -0.223790 0.028359
16.74341 8.37509 10.70132 -0.268194 -0.153048 0.018764
1.00766 9.08757 9.66587 -0.304488 -0.882424 0.383406
7.89426 5.14906 6.55158 -0.895126 -1.428766 -4.202999
7.71835 4.33503 8.14963 -0.855178 -3.357507 1.240112
9.36436 4.56647 7.43067 3.085676 -3.497334 -1.457866
5.70542 11.04638 16.43971 -0.801785 -1.782343 -0.793435
7.35804 10.35492 16.47360 0.276417 -1.717602 -0.656241
5.97336 9.33254 16.01912 -0.262090 -0.537054 -0.366531
8.71809 15.96401 1.80551 0.029777 -0.232021 -0.450482
8.64522 0.02356 3.22288 0.248057 -0.429992 -1.255753
8.23410 15.30316 3.38343 0.442008 -0.290781 -0.337616
9.02793 16.92784 4.67192 0.229725 -0.181780 0.864039
7.43464 16.14803 4.50060 -0.016388 0.523374 0.639292
7.83314 0.05886 5.97775 0.168742 0.258411 0.137202
4.83074 6.30951 9.81357 -0.246703 -0.061626 0.365803
4.46374 7.91820 9.16360 -0.342763 -0.220660 -0.000233
3.68508 7.36222 10.67534 -0.023430 0.070221 0.128796
1.43118 2.09381 11.64733 0.388982 0.014117 0.014106
1.56111 3.39563 12.84505 0.483105 -0.609475 -0.488847
0.25711 3.43083 11.62402 0.320755 -0.618835 -0.673588
6.56149 6.89592 14.00918 0.542349 -0.087991 -0.151393
7.39203 7.57095 12.56468 1.079951 -0.665033 0.374584
7.43533 5.83462 12.88116 0.163992 -0.296389 -0.009335
-----------------------------------------------------------------------------------
total drift: 0.034346 0.022664 -0.071076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.3576894679 eV
energy without entropy= -1798.2913264231 energy(sigma->0) = -1798.33556845
d Force = 0.1264762E-01[ 0.126E-01, 0.127E-01] d Energy = 0.1265789E-01-0.103E-04
d Force =-0.9454196E-01[-0.946E-01,-0.945E-01] d Ewald =-0.9454188E-01-0.837E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 36 -------------------------------------------
--------------------------------------------
Iteration 36( 1) number of electron 1312.0000275 magnetization
--------------------------------------------
Iteration 36( 2) number of electron 1312.0000276 magnetization
--------------------------------------------
Iteration 36( 3) number of electron 1312.0000275 magnetization
--------------------------------------------
Iteration 36( 4) number of electron 1312.0000275 magnetization
--------------------------------------------
Iteration 36( 5) number of electron 1312.0000275 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0268785 -503.6161586 -538.3506473 -6.2586890 -3.5504117 41.2772204
in kB -172.5208369 -164.2341527 -175.5614091 -2.0410197 -1.1578240 13.4609051
external PRESSURE = -170.7721329 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.74 kB
total pressure = -168.03 kB
Total+kin. -169.637 -161.661 -172.803 -2.181 -0.998 13.388
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12314 1.34616 16.78370 0.216021 -0.754324 0.049395
4.14017 1.63377 6.54770 -2.372874 -0.993157 -1.513365
1.38226 3.75001 1.97387 -1.254849 -0.295070 -0.769552
4.16005 4.05714 4.13938 0.761018 0.490159 1.235103
1.77561 1.76746 8.61267 0.024045 0.975787 0.083727
4.09385 1.03237 14.66275 -0.997095 -0.754074 -1.366645
2.40341 4.13393 10.64724 0.652377 0.763097 -1.488771
4.58399 3.98300 13.03764 0.217084 -0.099884 -0.468675
1.39504 5.48090 16.38299 -1.153867 1.152646 0.833153
4.99398 5.44769 6.84712 -2.368909 1.223391 -1.041035
0.98009 10.59629 2.66124 -0.674358 -0.160247 2.120164
3.99272 10.73233 3.83756 -1.081551 1.032609 -1.751014
2.62917 6.34307 8.69270 0.747233 -2.212602 -0.144168
3.99725 6.59407 15.27558 -0.721935 0.463714 0.574554
1.40347 9.62151 12.04837 1.029083 -0.704409 1.675343
4.21208 9.19645 13.33728 -0.210835 0.306391 -0.444320
1.24512 13.26443 0.27516 -0.169600 1.148860 -0.983025
4.00633 13.25983 5.88532 -1.336584 -0.474033 -0.258997
1.52922 15.85487 2.12831 -0.359955 0.251929 -0.153895
4.11019 16.17607 4.30144 -0.388674 0.032131 -0.353764
1.48598 12.63320 7.77911 -0.662935 -0.340124 -3.396672
3.62731 12.44430 15.00105 -1.443700 -0.694568 -1.257940
1.20298 16.34137 10.87284 -2.632260 2.404388 2.589237
3.84032 15.29055 12.83147 -0.715083 -0.077598 0.282131
6.88302 1.21119 16.74582 0.765178 -0.811287 0.231467
8.16576 2.78788 6.41020 1.616856 -4.994422 -1.757106
7.01166 3.81453 2.00621 -0.859165 0.435851 -1.156757
10.06178 4.15633 4.24928 0.520855 -0.145152 -0.446623
6.65423 1.48821 8.77012 1.000179 -1.332514 1.505070
9.64597 1.55656 14.56505 0.105530 0.174814 -0.431932
7.19054 3.98411 11.03320 0.147764 -0.599230 0.455189
9.97445 4.17303 12.52978 0.333496 0.316227 0.168602
6.73046 6.66218 0.02230 0.716945 -0.227636 0.572255
9.77751 6.67074 6.79607 2.106528 3.118001 -0.336254
6.05985 9.65083 1.45338 -2.316954 -1.693218 0.443160
10.02382 9.58450 5.20304 0.902584 -0.440219 0.583588
7.09442 6.38472 8.92032 -1.929908 1.782298 1.619516
8.99394 7.03247 14.35374 1.948374 -0.036866 0.716867
6.78076 9.00854 11.19416 2.266473 0.039156 0.548152
9.73800 10.00427 12.46011 0.199953 -0.324801 -0.571770
8.04806 13.04965 15.66297 2.331876 0.851904 -0.728168
10.01651 12.21387 6.75505 0.536308 -0.216315 3.088879
6.38030 16.55812 2.34509 -1.675509 0.338837 -1.279700
7.27906 1.58378 4.11605 -2.042411 0.224539 0.096133
7.09753 13.62034 7.76442 0.351573 -1.860237 1.889711
10.46160 13.16738 13.94483 0.166389 -0.198222 0.149130
6.57499 15.69038 10.39005 0.689814 -0.864252 -0.588903
9.59637 15.92372 12.30441 0.366190 -0.365377 -0.007335
12.48546 1.94902 16.78491 0.786978 1.030732 -1.349802
16.02154 1.44015 6.61939 0.313818 -0.060132 0.276022
12.97554 4.37180 2.17422 -0.653421 -0.493656 -1.649816
15.86427 3.84021 4.27129 1.249617 -0.252321 0.277307
13.43657 1.47360 8.95414 1.435733 0.191178 2.367661
15.24576 1.38226 14.76472 -0.664406 -0.613265 0.049725
12.79732 4.41899 10.67467 -0.595920 0.487505 -0.189986
14.98756 4.45960 13.25718 -2.471825 0.695187 0.155038
13.58387 7.25932 1.11335 0.730299 -0.909151 1.187586
15.95338 6.64420 5.90465 4.265442 0.615919 0.226551
12.95494 8.57547 4.05153 0.183613 4.424971 -2.267133
15.86988 9.80736 4.92653 0.718840 -0.369829 -0.900788
12.47615 7.05072 8.59955 -4.175063 2.322854 2.335769
15.50939 6.68218 15.65594 -0.374248 -0.359421 0.136709
12.18868 9.87395 10.27130 -2.360824 0.418720 -2.900117
16.30926 9.71005 14.27316 2.249013 -1.351630 2.332742
13.00865 13.74355 15.99329 1.354845 0.141776 -1.321064
15.55866 12.87344 6.47749 0.176543 0.576398 -0.091169
14.09756 14.92637 1.84446 0.426680 0.825981 -0.648395
16.05010 15.64177 4.31166 0.069518 -0.240829 -1.038656
12.71722 12.95719 8.66951 -0.814423 0.006388 0.422728
15.96420 12.86014 15.13371 0.161262 -0.341351 0.205729
12.74080 15.72538 10.85510 0.400026 0.517789 0.206048
15.55608 15.38835 12.82026 0.340916 -0.124379 -0.934830
0.33818 16.97256 1.02114 3.855942 0.460640 -0.118193
3.19099 2.99504 5.50779 3.825404 -1.069234 -0.587843
2.26807 2.50984 0.80280 -4.072064 -0.336391 0.853538
4.97428 5.58631 4.98456 -1.445809 -2.741645 2.070294
5.56968 2.97925 3.19100 -1.219132 7.296315 -0.521931
2.81629 0.57609 7.54519 0.176498 4.109907 0.357048
0.40285 2.60398 7.46910 0.035877 -3.921013 0.585854
0.92272 1.10441 10.22129 2.026611 -2.553849 -2.786243
3.98509 2.09375 12.97704 1.366928 1.935754 3.180515
3.04301 3.05649 9.23386 -3.846126 -0.944744 1.420935
4.06647 4.67761 14.77890 3.110551 3.348152 -3.383550
6.49943 4.10844 12.84618 -2.881358 -0.752893 -3.219614
3.81086 4.98014 11.62312 -0.772161 -3.899053 1.422678
2.18688 0.49995 15.29004 1.339053 2.527764 1.925926
16.53163 2.37368 15.99462 0.208337 -3.947771 -0.867041
0.41878 4.96714 0.90781 3.917905 -1.187375 -0.731008
4.82063 12.46625 4.29915 -3.024451 -1.156216 2.243408
4.25301 10.16752 1.98484 3.614328 0.769489 2.680387
2.09042 10.81333 4.21055 1.879476 -0.925150 -3.886652
3.25304 5.10607 7.45387 2.497274 3.300277 0.849122
1.46273 5.48490 9.85403 3.732955 -1.008871 -0.730585
3.09695 7.77743 14.06839 4.653000 -0.003921 1.132144
4.71993 10.70643 14.65067 -3.464243 -0.098400 -2.361990
5.84275 8.25755 12.70401 -3.516416 4.902546 -2.036442
3.28404 9.88746 11.90799 -1.469634 -2.086158 3.561463
2.91125 6.55689 16.80643 -0.222795 -1.738069 -3.887422
0.31125 6.41715 15.15468 -1.764359 -0.561165 4.557712
3.33444 15.05189 5.61043 3.150183 -1.128407 -2.288153
2.44628 14.65750 0.89753 -3.877564 -0.265286 1.302545
5.14367 0.53023 5.29193 -4.353897 -0.996615 1.250284
5.27762 15.27759 3.15557 -0.453010 3.862989 1.070254
2.75131 0.02074 3.16413 0.410783 -3.879490 0.254420
2.36468 12.28140 6.13078 1.953551 2.996731 2.829357
16.84290 13.65177 7.62854 1.080211 -3.334092 -1.794325
3.09719 13.44659 13.37577 2.172980 1.378418 1.676789
4.92055 16.27373 14.18081 -3.670973 1.337627 -1.796428
4.85848 14.87225 11.13568 1.002696 2.150689 1.792591
2.21558 16.42558 12.54450 1.318598 -2.330028 -2.608221
2.05441 11.95538 16.03931 2.234861 3.620868 0.380841
16.70023 14.04195 16.42607 1.644251 -3.958745 -1.205380
6.17066 16.62679 0.52602 1.197402 3.175697 1.949790
9.56906 2.59800 5.25417 -0.754949 2.944003 4.462263
7.90454 2.31079 1.10140 -5.090077 0.363320 -4.333929
10.91136 5.49906 5.58418 -3.818535 -0.946745 0.439078
11.54513 3.33338 3.09777 0.828008 3.611815 0.258153
8.43225 4.95522 3.11955 0.215183 0.196463 0.248261
8.18224 1.43027 7.68570 -3.133622 2.431905 0.127845
5.29390 2.55157 7.90680 -2.239393 -10.107656 3.163001
5.98038 16.75271 8.91317 2.409398 1.433929 2.442384
8.83330 2.86704 13.42367 4.017508 -0.016752 0.473364
7.18195 2.09246 10.55872 -1.127438 2.867224 -2.582273
10.41229 5.74826 13.71942 -2.991803 -0.718804 -1.063687
11.66869 3.31689 11.87499 -1.202460 3.752035 -0.903306
8.97435 4.71061 11.02103 -2.115680 -2.620708 2.856203
8.15229 0.51789 15.38314 0.554487 3.936189 0.904619
6.13554 4.84284 0.50393 2.489782 2.202134 1.332970
8.96280 7.96884 5.66769 3.729380 0.326114 1.334696
6.46078 7.75473 1.65103 -0.198311 1.246116 -3.400289
10.80303 10.47083 6.67765 -2.697804 1.706109 -2.264167
11.26777 9.37700 3.69592 1.118858 -1.145476 3.756614
8.48798 5.58366 7.81385 1.998848 15.868948 7.853786
5.79368 7.01186 7.71896 1.574893 -3.663458 0.018597
6.14835 4.99726 9.86647 4.164825 -0.085123 1.218858
9.69507 8.95332 14.20545 -0.913561 -1.365850 -2.548206
7.89386 7.69748 10.21179 -3.552410 -0.141404 -0.649297
10.88606 11.70043 12.64605 -2.839008 -0.335649 2.372894
10.60086 9.00667 11.05568 0.992639 3.913966 1.706475
7.92015 10.46628 11.86724 1.463099 -3.938454 -0.081658
8.62477 6.65860 16.34302 -2.928848 0.809792 -1.828057
5.69576 7.36183 15.61105 -2.093950 -3.101562 2.212077
6.70720 2.66598 5.42616 4.307980 -2.578349 -1.663630
5.95139 1.16126 3.01501 3.080766 -6.544290 -0.799170
8.21307 12.03029 7.52431 1.077175 3.264771 -0.849042
5.12685 13.11477 7.61407 1.516478 0.620339 -2.596766
9.08508 14.32222 13.26501 4.351503 1.401481 -1.121124
7.57129 14.23687 9.60294 -3.132195 1.633267 -1.697954
10.64588 0.23763 13.46413 -4.016889 0.192294 0.019490
10.75485 15.37862 10.78735 1.600308 1.722561 3.129020
7.80231 16.73545 11.66735 0.813194 -3.550458 -1.220041
9.77586 12.42800 15.47356 -2.104918 2.138727 -3.038592
14.90919 2.59639 5.48983 3.810085 0.309098 -0.273671
13.57830 3.44346 0.49974 -3.143194 -0.841566 1.851460
16.95318 5.11251 5.28288 -3.618500 -0.030369 -0.949017
0.09999 2.79957 3.13391 -0.186178 3.891136 0.034217
14.55324 4.96756 3.28048 -0.708571 -4.035641 -1.088309
14.97034 0.54668 8.07191 -0.822779 3.711998 -1.427363
13.04387 0.66462 10.66626 0.495569 -2.350351 -2.963388
14.61995 2.52138 13.25867 2.075031 1.742731 2.988227
13.78198 3.38567 9.24167 -2.225524 -1.816171 2.367638
14.32324 5.37192 14.80346 3.306916 0.839978 -1.134074
14.16937 5.34983 11.70747 -1.127063 -4.199773 1.321088
13.60436 0.73319 15.68668 1.402033 3.965602 0.060926
10.82437 2.62802 15.85692 0.694888 -3.250590 -1.171774
12.24431 6.00145 1.66039 4.131462 -0.831061 0.531508
16.88679 8.34706 5.73969 -4.062018 0.318303 -1.717051
14.02781 8.51340 2.47935 -3.312637 -2.508355 0.628657
16.58964 11.56725 5.45250 -3.734884 -0.951495 1.432023
16.26016 9.74049 3.08756 2.527627 1.904684 3.230021
13.95601 9.61167 5.33226 1.528607 -1.450857 -3.263320
10.73630 7.61809 8.16298 -0.462571 -3.566788 -3.676630
11.62361 5.77934 9.82067 3.128784 -2.701779 -0.032470
15.01922 8.53933 15.24303 4.067864 -1.108298 -1.490349
12.60496 9.01782 8.59134 -0.836786 0.924375 3.122616
16.92844 11.19760 15.33876 -3.844742 0.299252 -2.398707
0.84296 8.80327 13.65685 -2.178709 3.269716 -1.357484
15.21450 6.41557 0.52313 -2.771415 2.508008 -2.319024
14.83871 14.34359 5.32060 3.516389 -0.610757 0.622516
13.96749 15.20439 16.91188 -1.567372 -2.792111 1.330469
16.95651 0.05451 5.49101 -3.514487 0.035929 0.075324
0.48679 14.73537 3.40261 -0.424883 4.129639 -0.508885
14.99764 16.36437 2.84216 0.301701 -3.494028 1.001918
14.05028 11.93001 7.52173 0.583505 3.707981 0.083355
11.17330 13.55099 7.62297 0.768411 -3.928143 0.192080
11.94588 11.85283 10.14714 2.178893 -1.208312 -3.076714
16.20194 13.57554 13.32568 -1.757908 2.200677 2.855164
13.63870 14.61791 9.42506 -3.523928 -1.047400 1.170555
16.27587 16.78384 14.09149 -3.398150 0.462324 -1.026766
16.35106 15.64201 11.05784 1.873908 0.723697 3.533445
13.54059 15.31597 12.64468 2.486295 0.979938 -3.229498
14.17271 12.38951 15.47993 1.826440 3.635143 0.014311
12.03330 14.28454 14.40040 -1.343146 -3.110605 2.054668
2.77469 4.86960 2.91982 -0.077398 -2.442578 0.404581
0.63977 12.32595 1.86311 0.626835 0.702195 -0.208603
5.25406 2.12130 15.97878 0.588606 -2.301325 -0.537629
6.01828 3.94108 7.17680 -2.621472 5.528825 -0.303746
0.60305 11.30992 11.92917 3.149869 0.341487 -0.231584
4.67707 13.56072 16.07283 -0.416338 -0.424786 -0.109080
2.13768 15.33211 9.62030 -2.041506 5.180005 1.205011
8.74451 10.80504 4.57531 0.540021 -3.496888 1.689535
8.65008 2.42142 3.15336 -0.916267 -3.018061 -0.249556
7.56090 14.93619 6.50143 1.633891 -1.816802 1.361386
11.90802 0.96044 1.27594 0.534697 0.115661 -0.648737
12.57003 6.83952 4.66484 -9.139543 5.511598 -3.074513
13.56165 7.36968 10.08983 1.602305 -0.942791 -0.691025
13.63993 9.58481 11.43330 -2.802668 0.292114 -0.161972
2.01923 3.93699 15.50060 -0.716084 0.644231 0.237412
0.81268 8.56579 10.60519 0.737662 -0.010169 1.504927
8.29691 4.36788 7.21918 2.604853 -3.828561 -1.335786
6.30603 10.14507 16.65798 -2.149420 -4.111005 -1.233354
8.18232 16.17367 2.73205 -0.186319 -1.027339 -2.982562
7.96874 0.01048 4.89981 -0.675410 1.976885 2.139885
4.05605 7.05908 9.69258 -1.444274 -0.383773 -0.154708
1.29585 3.16253 11.80813 1.931982 -0.841788 -1.162649
7.42725 6.80942 13.34641 1.891814 -0.584656 1.018014
4.86161 9.23826 5.08599 -1.165828 -0.202741 0.928260
2.02782 9.37323 1.26573 -1.663178 -1.707495 0.541981
15.51055 6.31601 7.96671 0.433673 -1.208409 0.301132
1.59239 7.89380 7.67075 -0.855379 -1.165757 -0.336780
1.02097 10.77034 8.69838 -1.010990 0.870565 -1.123334
2.83900 13.68919 9.03366 2.764595 -6.906150 -3.318299
7.43258 10.75117 2.64612 -1.553122 -1.796993 -3.042523
7.04449 11.96714 0.19251 2.655877 5.578495 2.440627
9.76675 12.84085 4.73236 4.211171 5.932940 0.613477
8.09647 15.12359 16.16748 1.370124 -0.882523 0.606385
15.14455 13.10815 2.19762 0.325068 0.364956 -0.681330
5.33441 9.80985 9.84943 -0.310470 1.060224 0.782380
7.00621 12.79349 13.81608 -0.825895 -1.836083 -0.321124
12.12120 14.72936 2.61211 -0.692620 2.093494 0.811090
11.72532 1.29977 7.69727 0.692803 0.048572 -1.193935
0.10137 4.74071 13.15548 -3.158922 1.752835 1.773765
14.17318 6.67920 4.84114 14.121539 -0.719083 1.538607
15.29538 10.50403 12.57888 0.069579 0.722602 4.144215
12.78442 8.36038 16.47259 0.396385 0.483621 -0.039311
11.61947 12.89677 0.35646 0.242604 0.242919 0.552877
3.30223 5.41961 2.14954 0.417754 0.133343 -0.535947
1.68699 12.46010 2.12673 1.449801 -0.584265 -0.278518
4.61890 2.42001 16.81683 -0.179822 -0.142635 0.254779
2.22688 5.60072 3.50710 -0.347084 0.162098 0.465663
0.21068 11.68319 1.10571 0.194585 -1.155627 -1.189849
5.58227 3.02114 15.46408 0.140797 0.205668 -0.255771
6.10776 8.98344 4.67350 0.262690 0.343839 -0.558301
2.29496 10.08873 0.16859 -0.272769 0.899246 -0.066242
15.01282 7.44390 8.50884 0.366801 0.547074 -0.714056
2.43850 8.89052 7.40279 0.829393 -0.200695 0.086512
1.99366 10.45828 9.57528 0.627076 0.973209 -0.308828
3.97385 12.98905 9.15182 1.122168 -1.641755 -0.625060
6.92903 11.97626 2.88754 -0.608259 0.009644 0.134829
7.28168 12.53751 1.36829 1.094174 2.493356 0.160033
8.50572 13.23945 4.53883 -0.201176 -0.069224 0.336246
6.99852 15.72170 15.68733 -0.334509 -0.866184 -0.439931
14.41512 12.31344 2.97655 -0.951654 0.211931 0.329942
5.90375 10.03765 8.65831 0.924322 -0.120087 -0.057344
6.91497 13.95924 13.16763 0.292382 0.516193 0.448676
11.94277 13.48333 3.05808 0.666649 -0.340766 -0.081496
10.64155 1.06796 8.44290 0.048793 -0.075951 0.860457
0.36688 5.83706 12.43313 -0.580866 0.378857 -0.215631
13.52107 5.52706 5.09620 3.897936 -2.775573 2.069109
16.00450 10.25173 11.48106 0.414813 -0.511206 0.387745
11.47347 8.13096 16.37592 -0.590596 -0.603102 0.618120
11.71002 11.56065 0.29020 0.417595 -0.340581 -0.764117
6.98403 4.07074 6.75560 -2.292312 0.178305 -0.775019
6.07990 3.76519 8.24960 1.020489 2.398947 0.849831
5.54856 3.08507 6.68440 0.008903 1.877377 -2.902995
16.91688 11.44077 12.74542 0.560848 0.987144 0.251851
1.37572 12.07705 11.98481 0.380429 0.376594 -0.045110
0.07558 11.40088 10.98840 -0.034892 0.419154 -0.389390
5.72195 13.50686 15.74896 -0.519676 0.229782 -0.032765
4.31915 14.59001 16.00212 -0.216666 0.136842 -0.097208
4.60881 13.22864 0.11299 -0.079813 0.039588 0.105633
1.48017 14.57764 9.19507 -2.505788 1.410839 0.600132
2.50646 15.98744 8.82940 0.113532 0.431172 -0.122340
2.98129 14.85282 10.11677 0.363813 2.119876 2.418491
7.85678 10.27275 4.25170 -0.113353 -1.041085 1.485318
8.47773 11.48993 5.36721 -1.120836 -1.167758 0.393827
9.15952 11.37881 3.74019 -0.288825 -1.391453 -0.162840
9.56354 2.40747 3.74563 0.075665 -0.694955 -0.924280
8.81239 1.88364 2.22031 0.778763 -0.270730 0.434678
8.37872 3.44921 2.95872 1.088967 0.113579 0.375915
6.92317 15.52102 7.14768 -1.139212 0.365926 1.082168
7.34678 14.10148 5.83389 -0.534521 -0.916655 -0.078228
6.96602 15.45565 5.75365 -0.518675 0.607762 -0.644548
12.59376 1.13322 2.11321 0.055658 0.000424 0.009789
10.91077 1.28214 1.54574 -0.389808 0.182077 0.112412
11.89939 16.89959 1.02804 -0.060653 -0.279101 -0.179239
13.04579 6.10353 3.99968 -3.665002 -0.500963 -2.758683
12.93820 6.72745 5.69168 -3.498299 0.801888 2.161476
11.48971 6.69415 4.65787 -1.088110 -0.624484 0.283656
14.09124 8.30469 9.95527 0.398026 -0.435069 -0.587918
12.93812 7.42854 10.97888 -0.541575 -0.524744 -0.366183
14.27041 6.55779 10.19678 0.293815 -0.333949 0.323745
13.44113 10.08670 12.39270 -1.344584 -0.241598 -0.668548
13.77787 8.52880 11.60569 0.252579 0.464691 0.933902
14.53976 9.99602 10.99390 -1.032097 -0.192150 -1.558107
2.25998 4.19350 14.46464 -0.572964 -0.228252 0.324138
2.90861 3.57217 16.00701 -0.148723 0.044000 0.046439
1.25218 3.17215 15.51770 -0.636770 0.074115 -0.166917
1.35305 7.61792 10.59082 -0.213363 -0.223349 0.030262
16.74340 8.37497 10.70121 -0.268957 -0.153132 0.018778
1.00776 9.08752 9.66579 -0.305646 -0.882041 0.385543
7.89407 5.14905 6.55143 -0.892829 -1.430847 -4.198751
7.71825 4.33465 8.14956 -0.852706 -3.354696 1.239205
9.36476 4.56654 7.43050 3.076459 -3.496269 -1.458634
5.70505 11.04646 16.43950 -0.794537 -1.789960 -0.790280
7.35801 10.35494 16.47342 0.277672 -1.717612 -0.656546
5.97324 9.33238 16.01942 -0.262077 -0.538362 -0.368581
8.71815 15.96410 1.80555 0.029363 -0.232300 -0.450927
8.64540 0.02348 3.22282 0.248129 -0.427524 -1.253674
8.23404 15.30325 3.38336 0.442231 -0.292978 -0.335956
9.02782 16.92779 4.67211 0.233689 -0.182743 0.862407
7.43447 16.14798 4.50053 -0.014977 0.524870 0.640278
7.83301 0.05882 5.97770 0.168237 0.258186 0.140565
4.83073 6.30961 9.81358 -0.243580 -0.065224 0.366409
4.46373 7.91801 9.16336 -0.342837 -0.219734 0.001359
3.68498 7.36210 10.67539 -0.022444 0.071079 0.127841
1.43111 2.09378 11.64749 0.388496 0.015272 0.013004
1.56148 3.39542 12.84510 0.480883 -0.608088 -0.491561
0.25726 3.43100 11.62403 0.318776 -0.618501 -0.673365
6.56147 6.89595 14.00945 0.544601 -0.087337 -0.155303
7.39236 7.57069 12.56433 1.078020 -0.666092 0.377842
7.43525 5.83482 12.88128 0.163946 -0.306005 -0.012637
-----------------------------------------------------------------------------------
total drift: 0.035537 0.023157 -0.069187
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.3706881731 eV
energy without entropy= -1798.3045918182 energy(sigma->0) = -1798.34865605
d Force = 0.1301304E-01[ 0.130E-01, 0.131E-01] d Energy = 0.1299871E-01 0.143E-04
d Force =-0.9374330E-01[-0.938E-01,-0.937E-01] d Ewald =-0.9374273E-01-0.567E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 37 -------------------------------------------
--------------------------------------------
Iteration 37( 1) number of electron 1312.0000274 magnetization
--------------------------------------------
Iteration 37( 2) number of electron 1312.0000274 magnetization
--------------------------------------------
Iteration 37( 3) number of electron 1312.0000274 magnetization
--------------------------------------------
Iteration 37( 4) number of electron 1312.0000274 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0339046 -503.6217681 -538.3605309 -6.2411175 -3.5494773 41.2467986
in kB -172.5231282 -164.2359820 -175.5646322 -2.0352894 -1.1575192 13.4509843
external PRESSURE = -170.7745808 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.74 kB
total pressure = -168.03 kB
Total+kin. -169.637 -161.658 -172.804 -2.177 -0.997 13.379
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12316 1.34610 16.78371 0.215638 -0.753108 0.048863
4.14014 1.63377 6.54772 -2.371344 -0.992835 -1.513159
1.38222 3.74998 1.97387 -1.254216 -0.294964 -0.769113
4.16003 4.05715 4.13934 0.762408 0.489691 1.235143
1.77561 1.76746 8.61271 0.024538 0.975470 0.083612
4.09381 1.03236 14.66276 -0.996368 -0.753928 -1.366189
2.40342 4.13388 10.64724 0.653486 0.764947 -1.489835
4.58392 3.98301 13.03759 0.218024 -0.100041 -0.468075
1.39505 5.48088 16.38303 -1.153830 1.152019 0.832333
4.99401 5.44766 6.84708 -2.369563 1.224934 -1.041319
0.98008 10.59631 2.66124 -0.673938 -0.160063 2.121248
3.99275 10.73234 3.83757 -1.082404 1.032572 -1.751241
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11.89940 16.89959 1.02800 -0.060904 -0.278474 -0.179076
13.04591 6.10333 3.99964 -3.666627 -0.499465 -2.756899
12.93811 6.72766 5.69173 -3.497240 0.800895 2.161084
11.48956 6.69416 4.65801 -1.087921 -0.624878 0.284187
14.09111 8.30450 9.95537 0.401701 -0.428589 -0.588934
12.93801 7.42858 10.97887 -0.541317 -0.524457 -0.366454
14.27017 6.55781 10.19688 0.297925 -0.338173 0.323938
13.44096 10.08680 12.39289 -1.342005 -0.245514 -0.676390
13.77811 8.52905 11.60579 0.252526 0.456573 0.934481
14.53959 9.99602 10.99402 -1.026829 -0.189076 -1.560353
2.25992 4.19368 14.46457 -0.572685 -0.229044 0.325349
2.90849 3.57228 16.00708 -0.146024 0.042907 0.046644
1.25230 3.17220 15.51765 -0.639959 0.071047 -0.167110
1.35317 7.61798 10.59044 -0.214546 -0.222357 0.032096
16.74338 8.37485 10.70110 -0.268986 -0.153132 0.018706
1.00785 9.08747 9.66572 -0.306933 -0.881954 0.388136
7.89387 5.14904 6.55127 -0.890162 -1.433226 -4.194286
7.71815 4.33427 8.14949 -0.850208 -3.351853 1.238202
9.36517 4.56660 7.43033 3.067082 -3.495052 -1.459492
5.70468 11.04654 16.43928 -0.786722 -1.797784 -0.787292
7.35798 10.35497 16.47323 0.277784 -1.717787 -0.656838
5.97313 9.33223 16.01972 -0.262397 -0.539623 -0.370032
8.71822 15.96418 1.80559 0.028632 -0.232415 -0.450888
8.64559 0.02340 3.22276 0.247928 -0.425510 -1.251852
8.23397 15.30334 3.38329 0.442446 -0.294576 -0.334693
9.02771 16.92774 4.67230 0.237838 -0.183717 0.860838
7.43430 16.14793 4.50047 -0.013405 0.526557 0.641295
7.83287 0.05879 5.97765 0.167815 0.258012 0.143790
4.83071 6.30970 9.81359 -0.240463 -0.068773 0.367010
4.46372 7.91782 9.16311 -0.342956 -0.218936 0.002944
3.68489 7.36197 10.67544 -0.021465 0.071890 0.126823
1.43104 2.09374 11.64766 0.388188 0.016463 0.011857
1.56185 3.39520 12.84515 0.478459 -0.606766 -0.494506
0.25741 3.43117 11.62404 0.317258 -0.618247 -0.673042
6.56145 6.89599 14.00973 0.546761 -0.086666 -0.159132
7.39268 7.57043 12.56398 1.076098 -0.667112 0.381011
7.43516 5.83502 12.88140 0.163943 -0.315741 -0.015964
-----------------------------------------------------------------------------------
total drift: 0.034004 0.019299 -0.068685
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.3840736318 eV
energy without entropy= -1798.3174059359 energy(sigma->0) = -1798.36185107
d Force = 0.1337891E-01[ 0.133E-01, 0.134E-01] d Energy = 0.1338546E-01-0.655E-05
d Force =-0.9294450E-01[-0.930E-01,-0.929E-01] d Ewald =-0.9294435E-01-0.149E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 38 -------------------------------------------
--------------------------------------------
Iteration 38( 1) number of electron 1312.0000273 magnetization
--------------------------------------------
Iteration 38( 2) number of electron 1312.0000273 magnetization
--------------------------------------------
Iteration 38( 3) number of electron 1312.0000273 magnetization
--------------------------------------------
Iteration 38( 4) number of electron 1312.0000273 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0284651 -503.5922440 -538.3865734 -6.2330500 -3.5476141 41.2115294
in kB -172.5213543 -164.2263539 -175.5731249 -2.0326585 -1.1569116 13.4394826
external PRESSURE = -170.7736110 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.74 kB
total pressure = -168.03 kB
Total+kin. -169.633 -161.644 -172.811 -2.176 -0.996 13.368
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12317 1.34604 16.78373 0.215304 -0.751940 0.048522
4.14011 1.63376 6.54773 -2.370052 -0.992475 -1.512857
1.38218 3.74996 1.97387 -1.253668 -0.294920 -0.768695
4.16000 4.05715 4.13930 0.763381 0.489920 1.235704
1.77561 1.76746 8.61276 0.023719 0.974872 0.084282
4.09376 1.03235 14.66277 -0.995937 -0.753994 -1.365897
2.40342 4.13384 10.64724 0.654358 0.766362 -1.490794
4.58386 3.98303 13.03754 0.218866 -0.099973 -0.467487
1.39507 5.48087 16.38307 -1.154045 1.151526 0.831371
4.99404 5.44763 6.84705 -2.370379 1.226492 -1.041966
0.98007 10.59633 2.66123 -0.673252 -0.159926 2.122382
3.99277 10.73236 3.83758 -1.083110 1.032388 -1.751745
2.62922 6.34318 8.69272 0.747340 -2.215471 -0.144192
3.99728 6.59412 15.27557 -0.723351 0.461057 0.573928
1.40336 9.62145 12.04828 1.031550 -0.703648 1.676202
4.21210 9.19638 13.33734 -0.211703 0.307001 -0.447555
1.24506 13.26440 0.27513 -0.168079 1.148026 -0.980985
4.00641 13.25981 5.88527 -1.336991 -0.474839 -0.258809
1.52915 15.85486 2.12825 -0.357866 0.252129 -0.154347
4.11004 16.17602 4.30142 -0.386660 0.032031 -0.354581
1.48604 12.63320 7.77904 -0.660321 -0.340375 -3.394348
3.62741 12.44436 15.00106 -1.446403 -0.697039 -1.260148
1.20304 16.34135 10.87283 -2.633484 2.405320 2.587286
3.84020 15.29066 12.83152 -0.714009 -0.077817 0.281862
6.88291 1.21121 16.74585 0.766977 -0.812305 0.230490
8.16575 2.78786 6.41013 1.618878 -4.992618 -1.753269
7.01166 3.81447 2.00617 -0.855184 0.433085 -1.154892
10.06170 4.15633 4.24924 0.521886 -0.144405 -0.447257
6.65412 1.48819 8.77020 1.000189 -1.331342 1.503482
9.64591 1.55663 14.56504 0.104655 0.174554 -0.430123
7.19053 3.98413 11.03322 0.147405 -0.599713 0.455800
9.97452 4.17302 12.52976 0.332162 0.315953 0.169340
6.73046 6.66220 0.02230 0.715761 -0.228793 0.573048
9.77749 6.67081 6.79606 2.103167 3.115790 -0.335380
6.05983 9.65081 1.45344 -2.315515 -1.690074 0.442779
10.02378 9.58450 5.20314 0.902506 -0.439072 0.583571
7.09444 6.38473 8.92045 -1.930133 1.779100 1.616565
8.99383 7.03244 14.35380 1.950071 -0.039035 0.716291
6.78076 9.00852 11.19413 2.264613 0.039666 0.548280
9.73805 10.00419 12.46002 0.197855 -0.326473 -0.573449
8.04806 13.04963 15.66308 2.328083 0.856749 -0.726889
10.01650 12.21392 6.75523 0.534414 -0.217558 3.085424
6.38026 16.55811 2.34510 -1.674458 0.339665 -1.280680
7.27911 1.58382 4.11607 -2.041573 0.220608 0.094981
7.09748 13.62022 7.76443 0.351293 -1.860368 1.888288
10.46166 13.16746 13.94472 0.161372 -0.199160 0.145867
6.57505 15.69047 10.39004 0.690137 -0.864640 -0.587583
9.59632 15.92365 12.30445 0.366586 -0.361772 -0.007454
12.48545 1.94902 16.78486 0.787209 1.031701 -1.351230
16.02161 1.44011 6.61934 0.314349 -0.058830 0.275220
12.97548 4.37176 2.17418 -0.653272 -0.494679 -1.649808
15.86425 3.84021 4.27134 1.249638 -0.253011 0.275826
13.43661 1.47356 8.95405 1.436954 0.191709 2.369860
15.24576 1.38226 14.76464 -0.665077 -0.611125 0.050385
12.79731 4.41908 10.67467 -0.597619 0.488188 -0.189085
14.98755 4.45955 13.25719 -2.470076 0.695128 0.156286
13.58398 7.25937 1.11339 0.730696 -0.911149 1.190633
15.95341 6.64430 5.90470 4.269656 0.619533 0.233696
12.95497 8.57552 4.05167 0.179196 4.427356 -2.271369
15.86997 9.80727 4.92657 0.717732 -0.368912 -0.902377
12.47604 7.05079 8.59951 -4.173472 2.324679 2.338990
15.50943 6.68220 15.65587 -0.373231 -0.360717 0.136693
12.18869 9.87397 10.27129 -2.358636 0.417531 -2.900926
16.30934 9.71004 14.27309 2.248434 -1.351379 2.329940
13.00866 13.74352 15.99326 1.360367 0.145431 -1.326797
15.55867 12.87338 6.47747 0.177715 0.574577 -0.088443
14.09763 14.92634 1.84441 0.431648 0.827354 -0.647553
16.05014 15.64174 4.31176 0.072656 -0.242355 -1.037160
12.71715 12.95721 8.66959 -0.812602 0.005272 0.421771
15.96413 12.86011 15.13368 0.169287 -0.341450 0.204741
12.74084 15.72535 10.85508 0.399708 0.516465 0.206601
15.55609 15.38836 12.82029 0.341697 -0.121914 -0.936691
0.33815 16.97256 1.02121 3.856026 0.459427 -0.118192
3.19104 2.99515 5.50786 3.824625 -1.069908 -0.587906
2.26797 2.50982 0.80268 -4.071539 -0.337205 0.853514
4.97428 5.58617 4.98456 -1.446083 -2.740710 2.068920
5.56955 2.97929 3.19109 -1.219577 7.293978 -0.521098
2.81632 0.57607 7.54516 0.176132 4.110452 0.357012
0.40286 2.60388 7.46923 0.035461 -3.920786 0.585487
0.92262 1.10438 10.22131 2.026640 -2.551087 -2.787144
3.98508 2.09372 12.97706 1.365986 1.936367 3.179913
3.04303 3.05647 9.23389 -3.846247 -0.944685 1.420528
4.06644 4.67779 14.77893 3.110136 3.348348 -3.383074
6.49936 4.10844 12.84617 -2.881288 -0.752278 -3.219875
3.81077 4.98019 11.62319 -0.772100 -3.899503 1.422228
2.18692 0.49989 15.28996 1.339262 2.527475 1.925889
16.53179 2.37369 15.99455 0.208291 -3.948345 -0.866668
0.41882 4.96716 0.90784 3.917438 -1.187555 -0.730633
4.82062 12.46635 4.29923 -3.024210 -1.155687 2.243891
4.25289 10.16762 1.98492 3.615624 0.769116 2.679782
2.09043 10.81336 4.21053 1.879468 -0.925151 -3.885727
3.25298 5.10611 7.45384 2.497905 3.300007 0.849196
1.46273 5.48494 9.85409 3.733066 -1.009909 -0.730645
3.09699 7.77748 14.06834 4.653624 -0.003797 1.132520
4.71999 10.70654 14.65078 -3.464073 -0.097300 -2.361745
5.84268 8.25768 12.70388 -3.512846 4.899556 -2.034484
3.28405 9.88752 11.90796 -1.469959 -2.087139 3.562033
2.91123 6.55679 16.80634 -0.221930 -1.737097 -3.886428
0.31130 6.41714 15.15481 -1.765087 -0.560575 4.557056
3.33450 15.05201 5.61042 3.149140 -1.128033 -2.288579
2.44637 14.65735 0.89754 -3.878502 -0.263941 1.301996
5.14362 0.53040 5.29191 -4.353919 -0.996116 1.250870
5.27767 15.27762 3.15548 -0.453495 3.862766 1.070668
2.75136 0.02064 3.16395 0.409259 -3.879140 0.255158
2.36459 12.28141 6.13079 1.954243 2.996968 2.827967
16.84285 13.65170 7.62856 1.079134 -3.332927 -1.795804
3.09715 13.44665 13.37576 2.173288 1.378739 1.676865
4.92061 16.27386 14.18073 -3.672085 1.336661 -1.796190
4.85853 14.87223 11.13579 1.002412 2.150912 1.792502
2.21555 16.42555 12.54443 1.319073 -2.329870 -2.607141
2.05443 11.95533 16.03936 2.234375 3.621578 0.380706
16.70031 14.04192 16.42609 1.640718 -3.958563 -1.206783
6.17068 16.62687 0.52590 1.197214 3.175126 1.950171
9.56896 2.59797 5.25430 -0.753868 2.943310 4.460325
7.90456 2.31084 1.10130 -5.090566 0.364558 -4.331672
10.91135 5.49906 5.58407 -3.817816 -0.945898 0.436864
11.54510 3.33336 3.09775 0.827933 3.611950 0.258313
8.43228 4.95522 3.11962 0.216007 0.196318 0.248975
8.18230 1.43035 7.68585 -3.133371 2.431788 0.126755
5.29395 2.55150 7.90683 -2.238654 -10.110512 3.161896
5.98043 16.75294 8.91309 2.408880 1.432657 2.443267
8.83322 2.86710 13.42375 4.018053 -0.016760 0.472483
7.18193 2.09246 10.55876 -1.127836 2.867021 -2.583184
10.41232 5.74830 13.71942 -2.991873 -0.718341 -1.063674
11.66876 3.31689 11.87499 -1.202157 3.751926 -0.904120
8.97435 4.71056 11.02095 -2.115664 -2.619920 2.856240
8.15236 0.51793 15.38313 0.554414 3.935391 0.904012
6.13554 4.84279 0.50396 2.489893 2.203220 1.332836
8.96265 7.96875 5.66770 3.730229 0.325176 1.334792
6.46081 7.75478 1.65106 -0.197473 1.245100 -3.400204
10.80303 10.47085 6.67756 -2.697241 1.705067 -2.263269
11.26774 9.37701 3.69577 1.118904 -1.145233 3.755733
8.48780 5.58360 7.81388 1.994655 15.857035 7.852053
5.79363 7.01178 7.71900 1.575303 -3.662642 0.019044
6.14820 4.99730 9.86655 4.166090 -0.085041 1.218309
9.69506 8.95326 14.20556 -0.913340 -1.364918 -2.547229
7.89389 7.69753 10.21184 -3.552315 -0.142152 -0.649394
10.88618 11.70044 12.64606 -2.838504 -0.333097 2.374929
10.60081 9.00668 11.05561 0.991879 3.914452 1.707838
7.92011 10.46624 11.86711 1.464180 -3.938095 -0.080758
8.62487 6.65853 16.34295 -2.928756 0.811530 -1.827982
5.69578 7.36178 15.61096 -2.093610 -3.100935 2.213148
6.70728 2.66602 5.42623 4.306868 -2.579396 -1.665627
5.95149 1.16111 3.01490 3.079849 -6.539296 -0.797403
8.21316 12.03010 7.52421 1.077461 3.265715 -0.847783
5.12680 13.11478 7.61406 1.518208 0.620388 -2.597693
9.08506 14.32239 13.26502 4.352934 1.398783 -1.120174
7.57132 14.23679 9.60313 -3.132036 1.634251 -1.698319
10.64590 0.23767 13.46406 -4.016751 0.190499 0.018713
10.75486 15.37849 10.78751 1.600190 1.722749 3.128402
7.80227 16.73541 11.66735 0.813344 -3.550880 -1.220593
9.77576 12.42808 15.47347 -2.099253 2.137645 -3.036992
14.90930 2.59632 5.48980 3.809193 0.307680 -0.272491
13.57827 3.44336 0.49964 -3.143219 -0.840455 1.852084
16.95320 5.11244 5.28294 -3.620524 -0.026925 -0.948647
0.10017 2.79945 3.13406 -0.186709 3.891179 0.033271
14.55323 4.96742 3.28044 -0.708991 -4.034450 -1.087428
14.97034 0.54656 8.07182 -0.824006 3.712177 -1.427116
13.04384 0.66459 10.66622 0.495611 -2.349674 -2.965105
14.61998 2.52141 13.25886 2.074955 1.742094 2.986708
13.78186 3.38575 9.24150 -2.224601 -1.818498 2.366720
14.32333 5.37190 14.80355 3.306527 0.840814 -1.134240
14.16943 5.34992 11.70743 -1.127278 -4.200975 1.320871
13.60419 0.73334 15.68667 1.403001 3.963328 0.060790
10.82441 2.62800 15.85703 0.695457 -3.250259 -1.171688
12.24425 6.00151 1.66046 4.131560 -0.830029 0.530096
16.88676 8.34695 5.73971 -4.061066 0.317595 -1.716770
14.02774 8.51361 2.47941 -3.311873 -2.508657 0.626349
16.58955 11.56739 5.45247 -3.734376 -0.951441 1.432026
16.26007 9.74050 3.08764 2.527178 1.904614 3.230105
13.95605 9.61156 5.33232 1.528001 -1.452298 -3.263109
10.73623 7.61808 8.16303 -0.461843 -3.566900 -3.676594
11.62361 5.77925 9.82066 3.128849 -2.701908 -0.032591
15.01930 8.53938 15.24306 4.067283 -1.107941 -1.490036
12.60497 9.01782 8.59128 -0.836854 0.922788 3.123082
16.92839 11.19763 15.33880 -3.846187 0.300822 -2.397999
0.84302 8.80323 13.65681 -2.179319 3.269818 -1.356861
15.21441 6.41557 0.52304 -2.771990 2.508808 -2.318010
14.83870 14.34353 5.32059 3.515683 -0.608208 0.620630
13.96747 15.20436 16.91210 -1.569917 -2.794324 1.330863
16.95651 0.05454 5.49100 -3.515905 0.035674 0.075414
0.48678 14.73547 3.40269 -0.426964 4.129263 -0.508410
14.99770 16.36424 2.84208 0.297505 -3.495496 1.000693
14.05017 11.93009 7.52177 0.583018 3.707916 0.083084
11.17329 13.55097 7.62292 0.768102 -3.926696 0.192690
11.94603 11.85292 10.14726 2.177390 -1.208235 -3.076717
16.20197 13.57562 13.32573 -1.759599 2.199640 2.856443
13.63860 14.61788 9.42498 -3.524190 -1.045916 1.170955
16.27578 16.78389 14.09136 -3.398156 0.461224 -1.026355
16.35099 15.64216 11.05779 1.872696 0.722837 3.535128
13.54056 15.31608 12.64459 2.485789 0.979263 -3.229166
14.17267 12.38951 15.47996 1.820701 3.636912 0.016717
12.03325 14.28455 14.40039 -1.341220 -3.113147 2.060118
2.77481 4.86958 2.91987 -0.080700 -2.449447 0.404374
0.63999 12.32599 1.86312 0.623414 0.705567 -0.205811
5.25409 2.12124 15.97880 0.582113 -2.302573 -0.530708
6.01836 3.94134 7.17669 -2.623400 5.523938 -0.309727
0.60316 11.30995 11.92918 3.169020 0.338867 -0.239201
4.67697 13.56070 16.07266 -0.405366 -0.418095 -0.105528
2.13766 15.33220 9.62033 -2.036956 5.192008 1.211337
8.74458 10.80491 4.57539 0.546847 -3.501245 1.671395
8.65017 2.42132 3.15322 -0.910390 -3.020373 -0.248776
7.56090 14.93611 6.50138 1.641568 -1.827116 1.347770
11.90809 0.96046 1.27592 0.554579 0.111720 -0.646138
12.56986 6.83934 4.66477 -9.112364 5.509843 -3.076342
13.56167 7.36965 10.08995 1.583793 -0.945984 -0.690451
13.63993 9.58475 11.43324 -2.819333 0.310251 -0.145261
2.01922 3.93694 15.50045 -0.714939 0.655057 0.235982
0.81257 8.56580 10.60524 0.743113 -0.011562 1.495750
8.29700 4.36789 7.21921 2.615395 -3.817639 -1.336654
6.30610 10.14496 16.65797 -2.162465 -4.092711 -1.233591
8.18231 16.17382 2.73207 -0.185820 -1.028118 -2.987006
7.96875 0.01023 4.89994 -0.687787 1.979382 2.132529
4.05615 7.05900 9.69270 -1.452464 -0.377754 -0.157132
1.29601 3.16264 11.80802 1.935603 -0.846717 -1.152189
7.42710 6.80929 13.34645 1.888416 -0.561835 1.024341
4.86174 9.23828 5.08588 -1.174073 -0.201550 0.931587
2.02790 9.37317 1.26588 -1.664074 -1.707202 0.542389
15.51050 6.31594 7.96674 0.428437 -1.197935 0.305838
1.59239 7.89380 7.67073 -0.856842 -1.168246 -0.335927
1.02092 10.77030 8.69833 -1.001855 0.869208 -1.115579
2.83911 13.68918 9.03362 2.775296 -6.915981 -3.316698
7.43260 10.75123 2.64613 -1.555991 -1.788250 -3.040129
7.04450 11.96717 0.19246 2.653196 5.569356 2.427783
9.76676 12.84083 4.73242 4.215696 5.934708 0.614776
8.09644 15.12367 16.16748 1.372418 -0.884525 0.605852
15.14450 13.10815 2.19747 0.331788 0.372910 -0.690858
5.33430 9.80981 9.84948 -0.309769 1.059685 0.781383
7.00630 12.79345 13.81615 -0.824048 -1.843934 -0.318884
12.12115 14.72939 2.61204 -0.693719 2.093035 0.808317
11.72532 1.29988 7.69725 0.694488 0.048841 -1.197057
0.10136 4.74081 13.15553 -3.158495 1.749647 1.773261
14.17324 6.67917 4.84117 14.100282 -0.722424 1.530482
15.29550 10.50404 12.57891 0.064916 0.724501 4.157076
12.78444 8.36030 16.47262 0.404544 0.488603 -0.038958
11.61956 12.89681 0.35643 0.238858 0.240668 0.554330
3.30162 5.41993 2.14964 0.423309 0.135790 -0.541412
1.68712 12.46008 2.12650 1.455614 -0.584772 -0.277066
4.61892 2.41979 16.81718 -0.176256 -0.143759 0.248869
2.22681 5.60048 3.50687 -0.350741 0.165837 0.471060
0.21168 11.68285 1.10586 0.192679 -1.160248 -1.196157
5.58207 3.02100 15.46406 0.141896 0.209321 -0.256960
6.10749 8.98339 4.67330 0.270981 0.342301 -0.561257
2.29458 10.08889 0.16883 -0.272178 0.899384 -0.067775
15.01288 7.44436 8.50917 0.371405 0.536001 -0.719044
2.43845 8.89042 7.40286 0.831390 -0.198060 0.085813
1.99424 10.45843 9.57530 0.618214 0.974776 -0.316078
3.97396 12.98882 9.15154 1.116461 -1.643754 -0.628116
6.92903 11.97680 2.88731 -0.604229 0.001012 0.132805
7.28148 12.53736 1.36782 1.096473 2.498446 0.170734
8.50587 13.23937 4.53871 -0.203878 -0.068241 0.335922
6.99831 15.72130 15.68734 -0.335411 -0.864518 -0.440248
14.41568 12.31343 2.97608 -0.959959 0.203907 0.338622
5.90346 10.03774 8.65822 0.923793 -0.120340 -0.056054
6.91421 13.95867 13.16736 0.292893 0.522850 0.446034
11.94278 13.48347 3.05794 0.666155 -0.343386 -0.079155
10.64167 1.06733 8.44258 0.045741 -0.077245 0.862543
0.36634 5.83716 12.43311 -0.580150 0.379992 -0.216407
13.52100 5.52726 5.09643 3.896523 -2.778601 2.068837
16.00447 10.25196 11.48151 0.420352 -0.513576 0.378388
11.47400 8.13051 16.37556 -0.601678 -0.605281 0.617748
11.71044 11.56077 0.29002 0.417244 -0.341742 -0.762532
6.98398 4.07056 6.75516 -2.291744 0.180890 -0.772736
6.07911 3.76543 8.24943 1.021956 2.399128 0.852127
5.54860 3.08526 6.68421 0.008866 1.880070 -2.897813
16.91800 11.44103 12.74520 0.543960 0.988872 0.270562
1.37596 12.07694 11.98459 0.382055 0.376004 -0.045818
0.07556 11.40122 10.98891 -0.039850 0.419219 -0.399395
5.72233 13.50697 15.74897 -0.532044 0.231231 -0.030326
4.31885 14.59022 16.00266 -0.213587 0.129600 -0.098024
4.60887 13.22831 0.11285 -0.079788 0.040136 0.102929
1.48047 14.57777 9.19496 -2.506974 1.410916 0.599961
2.50666 15.98784 8.82956 0.110981 0.426410 -0.118242
2.98131 14.85335 10.11719 0.355986 2.120149 2.410772
7.85677 10.27301 4.25199 -0.115924 -1.044165 1.483092
8.47789 11.48964 5.36665 -1.123831 -1.155683 0.409335
9.15968 11.37923 3.74038 -0.291319 -1.397918 -0.159987
9.56360 2.40729 3.74590 0.071913 -0.697581 -0.927000
8.81237 1.88310 2.22012 0.777782 -0.264133 0.440708
8.37938 3.44943 2.95936 1.082842 0.113870 0.369521
6.92347 15.52069 7.14729 -1.148548 0.375577 1.093340
7.34690 14.10107 5.83407 -0.532975 -0.912944 -0.076521
6.96593 15.45557 5.75353 -0.517102 0.604515 -0.643052
12.59421 1.13318 2.11329 0.048808 -0.000789 0.002849
10.91128 1.28245 1.54525 -0.403280 0.185398 0.118111
11.89942 16.89960 1.02797 -0.061303 -0.278322 -0.179005
13.04602 6.10313 3.99961 -3.668235 -0.498928 -2.755638
12.93802 6.72787 5.69179 -3.494758 0.798766 2.163231
11.48941 6.69417 4.65814 -1.090210 -0.625568 0.286098
14.09098 8.30430 9.95547 0.405431 -0.422011 -0.589910
12.93789 7.42861 10.97886 -0.540967 -0.524141 -0.366612
14.26993 6.55783 10.19698 0.302092 -0.342416 0.324242
13.44078 10.08690 12.39309 -1.339405 -0.249606 -0.684536
13.77834 8.52931 11.60589 0.252439 0.448557 0.935164
14.53942 9.99601 10.99414 -1.021791 -0.185998 -1.562438
2.25987 4.19386 14.46450 -0.572404 -0.229837 0.326461
2.90837 3.57240 16.00716 -0.143246 0.041771 0.046898
1.25242 3.17225 15.51761 -0.643156 0.067930 -0.167311
1.35328 7.61805 10.59005 -0.215319 -0.222057 0.034005
16.74336 8.37472 10.70100 -0.269952 -0.153319 0.018804
1.00795 9.08742 9.66564 -0.308106 -0.881492 0.390155
7.89368 5.14903 6.55111 -0.887669 -1.435524 -4.189741
7.71806 4.33388 8.14943 -0.847662 -3.349067 1.237002
9.36558 4.56666 7.43016 3.057648 -3.493786 -1.460303
5.70431 11.04661 16.43906 -0.779248 -1.805413 -0.784086
7.35795 10.35499 16.47305 0.278053 -1.717793 -0.657043
5.97302 9.33207 16.02001 -0.262474 -0.540854 -0.371753
8.71829 15.96426 1.80564 0.028437 -0.232788 -0.451718
8.64577 0.02333 3.22271 0.248189 -0.422814 -1.249618
8.23391 15.30343 3.38321 0.442705 -0.296926 -0.333054
9.02761 16.92769 4.67249 0.242333 -0.184708 0.859288
7.43413 16.14789 4.50040 -0.011919 0.528129 0.642382
7.83273 0.05876 5.97760 0.167425 0.257796 0.146890
4.83070 6.30980 9.81359 -0.237319 -0.072354 0.367643
4.46370 7.91763 9.16287 -0.343122 -0.218197 0.004470
3.68479 7.36185 10.67549 -0.020497 0.072703 0.125882
1.43097 2.09371 11.64782 0.387930 0.018226 0.010692
1.56222 3.39499 12.84519 0.475984 -0.605365 -0.497740
0.25756 3.43134 11.62404 0.315928 -0.618029 -0.672649
6.56144 6.89602 14.01000 0.549001 -0.086003 -0.162933
7.39301 7.57017 12.56364 1.074184 -0.668240 0.384198
7.43507 5.83522 12.88152 0.163859 -0.325334 -0.019290
-----------------------------------------------------------------------------------
total drift: 0.033438 0.015981 -0.065740
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.3978352723 eV
energy without entropy= -1798.3312412188 energy(sigma->0) = -1798.37563725
d Force = 0.1374633E-01[ 0.137E-01, 0.138E-01] d Energy = 0.1376164E-01-0.153E-04
d Force =-0.9214480E-01[-0.922E-01,-0.921E-01] d Ewald =-0.9214450E-01-0.296E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 39 -------------------------------------------
--------------------------------------------
Iteration 39( 1) number of electron 1312.0000272 magnetization
--------------------------------------------
Iteration 39( 2) number of electron 1312.0000272 magnetization
--------------------------------------------
Iteration 39( 3) number of electron 1312.0000272 magnetization
--------------------------------------------
Iteration 39( 4) number of electron 1312.0000272 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0067008 -503.6029405 -538.3808501 -6.2151658 -3.5434641 41.1979661
in kB -172.5142568 -164.2298422 -175.5712585 -2.0268263 -1.1555583 13.4350595
external PRESSURE = -170.7717858 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.75 kB
total pressure = -168.02 kB
Total+kin. -169.624 -161.643 -172.807 -2.172 -0.994 13.364
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12318 1.34598 16.78374 0.214982 -0.751166 0.048464
4.14008 1.63376 6.54775 -2.369145 -0.992130 -1.512137
1.38215 3.74993 1.97387 -1.253181 -0.294941 -0.768103
4.15998 4.05716 4.13927 0.764668 0.489663 1.236357
1.77561 1.76747 8.61281 0.022987 0.974790 0.083305
4.09372 1.03235 14.66278 -0.995751 -0.754345 -1.365888
2.40342 4.13379 10.64724 0.655297 0.767621 -1.492119
4.58380 3.98304 13.03749 0.219462 -0.099561 -0.467206
1.39509 5.48085 16.38312 -1.154472 1.151190 0.830119
4.99407 5.44760 6.84701 -2.371464 1.227813 -1.042532
0.98006 10.59635 2.66122 -0.672755 -0.159464 2.123436
3.99279 10.73237 3.83760 -1.083533 1.032307 -1.752549
2.62924 6.34324 8.69273 0.747424 -2.217359 -0.144206
3.99730 6.59414 15.27556 -0.723384 0.460084 0.573691
1.40330 9.62143 12.04824 1.032435 -0.703459 1.677002
4.21211 9.19635 13.33737 -0.212185 0.307347 -0.448706
1.24504 13.26438 0.27512 -0.168258 1.148551 -0.981374
4.00644 13.25980 5.88524 -1.337397 -0.474794 -0.259166
1.52912 15.85485 2.12823 -0.357282 0.251828 -0.154053
4.10996 16.17600 4.30142 -0.386596 0.032477 -0.354451
1.48606 12.63321 7.77901 -0.662998 -0.339791 -3.394769
3.62747 12.44439 15.00106 -1.447610 -0.697955 -1.261134
1.20308 16.34134 10.87282 -2.636151 2.405550 2.589685
3.84015 15.29072 12.83155 -0.713650 -0.078313 0.281542
6.88285 1.21123 16.74587 0.767339 -0.812760 0.230104
8.16575 2.78785 6.41009 1.620823 -4.992281 -1.750475
7.01167 3.81444 2.00614 -0.853834 0.433691 -1.153570
10.06165 4.15633 4.24922 0.522318 -0.143190 -0.446448
6.65407 1.48819 8.77024 1.000930 -1.330610 1.501992
9.64587 1.55667 14.56503 0.103954 0.173176 -0.431391
7.19052 3.98415 11.03323 0.147194 -0.600162 0.455565
9.97455 4.17302 12.52975 0.332770 0.316317 0.168592
6.73046 6.66220 0.02230 0.716551 -0.228389 0.573857
9.77748 6.67084 6.79605 2.101986 3.114352 -0.335325
6.05981 9.65080 1.45347 -2.314156 -1.689598 0.442280
10.02376 9.58450 5.20320 0.903583 -0.439548 0.581388
7.09445 6.38473 8.92051 -1.930165 1.776982 1.614623
8.99377 7.03242 14.35382 1.950562 -0.038655 0.717577
6.78076 9.00851 11.19412 2.264478 0.039904 0.549310
9.73807 10.00415 12.45997 0.198146 -0.326214 -0.572114
8.04806 13.04962 15.66313 2.329635 0.857250 -0.727164
10.01649 12.21394 6.75532 0.534383 -0.217635 3.083421
6.38024 16.55811 2.34510 -1.674344 0.340090 -1.280815
7.27913 1.58384 4.11608 -2.041236 0.219167 0.095174
7.09745 13.62016 7.76444 0.350889 -1.859720 1.888509
10.46169 13.16750 13.94467 0.161209 -0.199084 0.147494
6.57509 15.69052 10.39003 0.690503 -0.864426 -0.586507
9.59629 15.92362 12.30448 0.367600 -0.362489 -0.008482
12.48544 1.94902 16.78483 0.788870 1.032188 -1.351988
16.02165 1.44009 6.61932 0.313137 -0.059608 0.276954
12.97545 4.37174 2.17416 -0.653937 -0.492809 -1.649043
15.86424 3.84020 4.27136 1.249878 -0.253037 0.276974
13.43663 1.47354 8.95401 1.434780 0.191013 2.369130
15.24576 1.38225 14.76460 -0.664257 -0.610522 0.049433
12.79731 4.41912 10.67466 -0.597410 0.486397 -0.191026
14.98754 4.45953 13.25720 -2.469295 0.695563 0.156653
13.58403 7.25940 1.11341 0.729381 -0.910208 1.189194
15.95343 6.64435 5.90473 4.267671 0.617718 0.231351
12.95498 8.57554 4.05174 0.178624 4.423995 -2.272131
15.87002 9.80722 4.92659 0.716686 -0.368899 -0.903013
12.47599 7.05082 8.59949 -4.171968 2.324032 2.339476
15.50946 6.68221 15.65584 -0.374096 -0.360079 0.137925
12.18869 9.87399 10.27128 -2.358327 0.417286 -2.900909
16.30937 9.71003 14.27306 2.247883 -1.351214 2.330503
13.00866 13.74351 15.99324 1.358923 0.144172 -1.326063
15.55868 12.87335 6.47746 0.178163 0.575206 -0.087992
14.09766 14.92632 1.84438 0.430840 0.827230 -0.648052
16.05016 15.64173 4.31181 0.073275 -0.242008 -1.037082
12.71711 12.95722 8.66962 -0.811320 0.006688 0.422357
15.96410 12.86009 15.13366 0.169516 -0.341731 0.204874
12.74086 15.72534 10.85507 0.399438 0.518460 0.206591
15.55609 15.38837 12.82031 0.340960 -0.121844 -0.937630
0.33813 16.97256 1.02125 3.856189 0.459307 -0.118529
3.19106 2.99521 5.50790 3.824485 -1.070206 -0.588054
2.26793 2.50981 0.80262 -4.071208 -0.337665 0.853384
4.97428 5.58610 4.98457 -1.446438 -2.740380 2.068305
5.56949 2.97931 3.19113 -1.220384 7.293100 -0.520345
2.81633 0.57607 7.54515 0.176568 4.110460 0.357052
0.40287 2.60383 7.46929 0.036203 -3.920368 0.585245
0.92257 1.10436 10.22132 2.027705 -2.552500 -2.786306
3.98508 2.09370 12.97706 1.365836 1.936469 3.179895
3.04304 3.05645 9.23391 -3.846151 -0.944721 1.420645
4.06643 4.67788 14.77894 3.110110 3.348226 -3.382977
6.49932 4.10844 12.84616 -2.881325 -0.752268 -3.219838
3.81073 4.98022 11.62323 -0.771722 -3.899891 1.422217
2.18694 0.49985 15.28993 1.339633 2.527512 1.925912
16.53188 2.37370 15.99452 0.207933 -3.948719 -0.866340
0.41884 4.96717 0.90785 3.917423 -1.187663 -0.730226
4.82061 12.46640 4.29927 -3.024248 -1.155392 2.244416
4.25282 10.16767 1.98495 3.615493 0.769163 2.679996
2.09044 10.81338 4.21051 1.879467 -0.925092 -3.885223
3.25295 5.10613 7.45382 2.498243 3.299927 0.849264
1.46273 5.48496 9.85412 3.733084 -1.010024 -0.730568
3.09700 7.77751 14.06832 4.653928 -0.003558 1.132634
4.72003 10.70660 14.65084 -3.464440 -0.097031 -2.361969
5.84265 8.25775 12.70381 -3.511159 4.898258 -2.033843
3.28406 9.88754 11.90794 -1.470059 -2.087462 3.561914
2.91122 6.55674 16.80629 -0.221752 -1.736603 -3.886006
0.31132 6.41714 15.15488 -1.764980 -0.560475 4.556954
3.33453 15.05207 5.61042 3.149001 -1.127972 -2.288870
2.44642 14.65728 0.89754 -3.878981 -0.263324 1.301966
5.14359 0.53049 5.29190 -4.353784 -0.996253 1.251031
5.27769 15.27763 3.15543 -0.452798 3.862677 1.070395
2.75138 0.02059 3.16386 0.409082 -3.878978 0.255509
2.36455 12.28141 6.13080 1.954420 2.996725 2.828510
16.84282 13.65167 7.62856 1.078830 -3.333096 -1.796161
3.09714 13.44668 13.37575 2.173452 1.379016 1.676529
4.92064 16.27393 14.18069 -3.672752 1.336619 -1.796066
4.85855 14.87223 11.13585 1.001962 2.151066 1.792035
2.21554 16.42554 12.54439 1.319466 -2.329763 -2.607185
2.05445 11.95531 16.03938 2.234423 3.621575 0.380774
16.70035 14.04190 16.42609 1.640560 -3.958247 -1.206663
6.17069 16.62691 0.52585 1.197315 3.175219 1.950764
9.56892 2.59796 5.25436 -0.754461 2.942822 4.458647
7.90457 2.31086 1.10125 -5.090069 0.364169 -4.331777
10.91135 5.49906 5.58401 -3.818315 -0.946075 0.438342
11.54509 3.33336 3.09773 0.828694 3.611152 0.257091
8.43229 4.95521 3.11965 0.215965 0.193815 0.249011
8.18234 1.43039 7.68593 -3.134856 2.431997 0.125738
5.29398 2.55146 7.90684 -2.238515 -10.112092 3.161468
5.98046 16.75306 8.91304 2.408514 1.431578 2.444062
8.83318 2.86713 13.42379 4.018378 -0.017000 0.473220
7.18191 2.09246 10.55878 -1.128522 2.867179 -2.583263
10.41234 5.74833 13.71942 -2.991928 -0.719028 -1.063854
11.66880 3.31690 11.87500 -1.202730 3.752395 -0.903094
8.97435 4.71053 11.02092 -2.115985 -2.619518 2.856809
8.15240 0.51796 15.38312 0.554806 3.935647 0.904059
6.13554 4.84276 0.50397 2.489883 2.203011 1.332253
8.96258 7.96871 5.66770 3.730371 0.325476 1.336417
6.46083 7.75480 1.65107 -0.198865 1.244665 -3.400385
10.80304 10.47086 6.67752 -2.697044 1.705226 -2.261828
11.26772 9.37701 3.69569 1.119717 -1.144481 3.758471
8.48771 5.58357 7.81390 1.992775 15.851145 7.851229
5.79361 7.01175 7.71902 1.575564 -3.661717 0.019370
6.14813 4.99731 9.86659 4.166805 -0.084946 1.218282
9.69506 8.95324 14.20562 -0.913712 -1.365211 -2.548816
7.89390 7.69755 10.21186 -3.552644 -0.141640 -0.649570
10.88624 11.70044 12.64606 -2.838687 -0.333279 2.374099
10.60078 9.00669 11.05558 0.991768 3.914508 1.707930
7.92009 10.46622 11.86705 1.463797 -3.938028 -0.081520
8.62493 6.65850 16.34291 -2.929320 0.810348 -1.829222
5.69579 7.36176 15.61091 -2.094373 -3.100688 2.213069
6.70732 2.66605 5.42627 4.306080 -2.580291 -1.667229
5.95155 1.16104 3.01484 3.080435 -6.538296 -0.797179
8.21321 12.03001 7.52416 1.077534 3.265977 -0.846767
5.12677 13.11478 7.61405 1.517700 0.619821 -2.596394
9.08505 14.32248 13.26502 4.352265 1.398709 -1.120414
7.57133 14.23675 9.60323 -3.132412 1.634130 -1.698822
10.64591 0.23769 13.46402 -4.017115 0.191122 0.019706
10.75487 15.37843 10.78759 1.599449 1.722242 3.128532
7.80224 16.73539 11.66736 0.812749 -3.550760 -1.220650
9.77571 12.42811 15.47342 -2.099368 2.138027 -3.037097
14.90936 2.59628 5.48979 3.809498 0.308193 -0.273166
13.57826 3.44331 0.49960 -3.143950 -0.841645 1.851568
16.95321 5.11240 5.28297 -3.619705 -0.027688 -0.949020
0.10026 2.79938 3.13414 -0.186947 3.891449 0.032301
14.55323 4.96735 3.28042 -0.708780 -4.034171 -1.086797
14.97034 0.54650 8.07177 -0.822343 3.712191 -1.427561
13.04382 0.66457 10.66620 0.496004 -2.350349 -2.963849
14.61999 2.52143 13.25895 2.074768 1.741693 2.986787
13.78179 3.38579 9.24142 -2.223506 -1.816892 2.367707
14.32338 5.37189 14.80359 3.306277 0.840471 -1.135018
14.16947 5.34996 11.70741 -1.127180 -4.200839 1.321679
13.60410 0.73342 15.68667 1.402370 3.963238 0.061523
10.82443 2.62799 15.85709 0.695769 -3.250304 -1.170893
12.24422 6.00153 1.66050 4.132251 -0.832192 0.530227
16.88674 8.34689 5.73973 -4.060838 0.318379 -1.716728
14.02770 8.51371 2.47944 -3.310838 -2.509218 0.627062
16.58951 11.56747 5.45246 -3.734422 -0.951744 1.432472
16.26003 9.74050 3.08767 2.527409 1.904383 3.230559
13.95607 9.61150 5.33235 1.528290 -1.451149 -3.262418
10.73619 7.61807 8.16305 -0.462511 -3.566409 -3.676583
11.62361 5.77921 9.82066 3.128990 -2.700804 -0.032150
15.01934 8.53940 15.24307 4.067637 -1.108123 -1.490871
12.60497 9.01783 8.59126 -0.836253 0.922614 3.123200
16.92837 11.19765 15.33883 -3.845761 0.300769 -2.398421
0.84305 8.80322 13.65679 -2.179148 3.269950 -1.357397
15.21437 6.41557 0.52299 -2.770515 2.508213 -2.317234
14.83870 14.34349 5.32059 3.515858 -0.608416 0.620480
13.96746 15.20434 16.91220 -1.569049 -2.792908 1.330911
16.95651 0.05455 5.49100 -3.515730 0.035164 0.074983
0.48677 14.73552 3.40273 -0.427182 4.128893 -0.508440
14.99774 16.36418 2.84204 0.296932 -3.494998 1.000586
14.05011 11.93013 7.52179 0.582988 3.707405 0.082944
11.17328 13.55096 7.62290 0.767586 -3.927708 0.192683
11.94611 11.85296 10.14732 2.176963 -1.208833 -3.077186
16.20199 13.57565 13.32576 -1.759518 2.199540 2.856052
13.63855 14.61787 9.42494 -3.523976 -1.047160 1.170865
16.27574 16.78392 14.09130 -3.398189 0.461493 -1.025604
16.35095 15.64223 11.05777 1.873832 0.722380 3.534828
13.54055 15.31614 12.64454 2.486183 0.978687 -3.228400
14.17265 12.38952 15.47998 1.821550 3.636959 0.016213
12.03322 14.28456 14.40038 -1.341106 -3.112362 2.059151
2.77487 4.86956 2.91989 -0.082523 -2.452470 0.404249
0.64010 12.32601 1.86312 0.621972 0.706229 -0.204342
5.25410 2.12121 15.97881 0.579042 -2.303193 -0.527259
6.01840 3.94146 7.17663 -2.624441 5.521608 -0.312643
0.60322 11.30996 11.92918 3.178549 0.337412 -0.243932
4.67692 13.56069 16.07257 -0.400126 -0.414490 -0.103668
2.13765 15.33224 9.62035 -2.028075 5.185441 1.202954
8.74462 10.80485 4.57543 0.549961 -3.503198 1.663478
8.65021 2.42127 3.15316 -0.906928 -3.022789 -0.248907
7.56091 14.93608 6.50135 1.644817 -1.832822 1.340664
11.90813 0.96047 1.27591 0.563849 0.109864 -0.645093
12.56976 6.83925 4.66473 -9.111172 5.506908 -3.075416
13.56167 7.36963 10.09001 1.574358 -0.947454 -0.690038
13.63993 9.58472 11.43321 -2.826329 0.318982 -0.136555
2.01922 3.93691 15.50037 -0.714365 0.660364 0.235296
0.81252 8.56581 10.60527 0.745444 -0.012247 1.491121
8.29704 4.36789 7.21922 2.620804 -3.812180 -1.337390
6.30614 10.14490 16.65796 -2.169701 -4.083039 -1.233849
8.18231 16.17389 2.73209 -0.185080 -1.029055 -2.989601
7.96875 0.01011 4.90001 -0.693999 1.980083 2.128350
4.05620 7.05896 9.69275 -1.456478 -0.374385 -0.158319
1.29609 3.16269 11.80796 1.937142 -0.849041 -1.147242
7.42702 6.80922 13.34647 1.886771 -0.550683 1.027100
4.86180 9.23828 5.08582 -1.178143 -0.200692 0.933763
2.02794 9.37314 1.26596 -1.664641 -1.706927 0.542709
15.51048 6.31591 7.96675 0.426316 -1.191723 0.308232
1.59239 7.89381 7.67073 -0.857645 -1.169228 -0.335293
1.02090 10.77028 8.69831 -0.996792 0.868922 -1.111343
2.83917 13.68918 9.03360 2.767617 -6.899942 -3.312114
7.43260 10.75126 2.64614 -1.558764 -1.782850 -3.038216
7.04450 11.96719 0.19243 2.650041 5.565898 2.421576
9.76677 12.84082 4.73244 4.217513 5.935716 0.616077
8.09642 15.12371 16.16748 1.372573 -0.884947 0.605856
15.14447 13.10814 2.19739 0.336427 0.376780 -0.694723
5.33425 9.80979 9.84950 -0.309169 1.060186 0.780396
7.00635 12.79343 13.81618 -0.824132 -1.847464 -0.318107
12.12112 14.72940 2.61200 -0.693044 2.095015 0.808773
11.72532 1.29994 7.69724 0.696805 0.050000 -1.198880
0.10136 4.74085 13.15555 -3.158394 1.748310 1.772867
14.17327 6.67915 4.84118 14.100177 -0.718988 1.532422
15.29555 10.50404 12.57892 0.062274 0.726053 4.161799
12.78446 8.36026 16.47263 0.411233 0.489037 -0.038932
11.61961 12.89683 0.35641 0.239018 0.241807 0.553744
3.30132 5.42009 2.14969 0.425967 0.137003 -0.544010
1.68718 12.46008 2.12638 1.458387 -0.584875 -0.276203
4.61892 2.41968 16.81735 -0.174200 -0.144392 0.245659
2.22678 5.60036 3.50675 -0.352570 0.167828 0.473683
0.21217 11.68267 1.10594 0.191574 -1.162241 -1.199131
5.58197 3.02093 15.46405 0.142419 0.210931 -0.257331
6.10736 8.98337 4.67320 0.274996 0.341552 -0.562740
2.29438 10.08897 0.16895 -0.271889 0.899352 -0.068505
15.01290 7.44459 8.50934 0.373740 0.530465 -0.721502
2.43842 8.89037 7.40290 0.832400 -0.196687 0.085481
1.99454 10.45851 9.57531 0.613653 0.975532 -0.319603
3.97401 12.98870 9.15140 1.118940 -1.640549 -0.625412
6.92902 11.97707 2.88720 -0.602682 -0.003372 0.131930
7.28138 12.53729 1.36758 1.097599 2.500832 0.175953
8.50594 13.23933 4.53865 -0.205214 -0.067917 0.335760
6.99821 15.72109 15.68734 -0.335859 -0.863732 -0.440246
14.41597 12.31343 2.97585 -0.964109 0.199899 0.342911
5.90332 10.03778 8.65818 0.923681 -0.120464 -0.055589
6.91384 13.95838 13.16723 0.292913 0.526110 0.444687
11.94278 13.48353 3.05786 0.665775 -0.345032 -0.078477
10.64173 1.06702 8.44242 0.044308 -0.077750 0.863861
0.36607 5.83721 12.43310 -0.579889 0.380532 -0.216785
13.52098 5.52736 5.09655 3.896729 -2.778338 2.070159
16.00446 10.25208 11.48173 0.423099 -0.514913 0.373292
11.47427 8.13029 16.37538 -0.606518 -0.606482 0.617186
11.71065 11.56083 0.28994 0.417410 -0.341918 -0.762583
6.98395 4.07047 6.75494 -2.291292 0.182197 -0.771607
6.07872 3.76555 8.24934 1.022635 2.399160 0.853202
5.54862 3.08536 6.68411 0.008805 1.881369 -2.895138
16.91856 11.44117 12.74510 0.535023 0.989854 0.280450
1.37608 12.07689 11.98447 0.382862 0.375978 -0.046093
0.07555 11.40139 10.98916 -0.042465 0.419444 -0.404644
5.72252 13.50702 15.74897 -0.538424 0.231914 -0.029080
4.31870 14.59032 16.00293 -0.212103 0.125844 -0.098462
4.60890 13.22815 0.11277 -0.079787 0.040471 0.101398
1.48061 14.57784 9.19490 -2.512159 1.406396 0.596618
2.50676 15.98804 8.82963 0.110372 0.425188 -0.117909
2.98133 14.85361 10.11740 0.361546 2.114147 2.411019
7.85677 10.27314 4.25214 -0.117102 -1.045624 1.481852
8.47796 11.48950 5.36637 -1.125519 -1.149677 0.416969
9.15976 11.37943 3.74048 -0.292626 -1.401409 -0.158354
9.56362 2.40720 3.74603 0.069766 -0.699016 -0.928189
8.81235 1.88282 2.22003 0.777333 -0.260771 0.443998
8.37971 3.44953 2.95967 1.079996 0.114466 0.366502
6.92361 15.52053 7.14710 -1.153170 0.380619 1.099102
7.34696 14.10087 5.83416 -0.532222 -0.911337 -0.075928
6.96589 15.45554 5.75346 -0.516627 0.602892 -0.642382
12.59443 1.13317 2.11333 0.044733 -0.001640 -0.001097
10.91153 1.28261 1.54501 -0.409491 0.186805 0.120985
11.89943 16.89960 1.02793 -0.061709 -0.277218 -0.178612
13.04613 6.10293 3.99957 -3.669855 -0.495264 -2.752300
12.93792 6.72807 5.69185 -3.495492 0.799230 2.158184
11.48925 6.69418 4.65828 -1.086955 -0.625028 0.283962
14.09085 8.30411 9.95556 0.409331 -0.415345 -0.590817
12.93778 7.42865 10.97885 -0.540489 -0.523756 -0.366654
14.26969 6.55785 10.19709 0.306232 -0.346499 0.324608
13.44061 10.08700 12.39328 -1.336914 -0.253223 -0.691725
13.77858 8.52956 11.60599 0.252384 0.440253 0.935915
14.53924 9.99601 10.99426 -1.016224 -0.182796 -1.565046
2.25981 4.19404 14.46443 -0.572151 -0.230644 0.327655
2.90825 3.57252 16.00723 -0.140552 0.040638 0.047116
1.25253 3.17230 15.51756 -0.646288 0.064866 -0.167516
1.35340 7.61811 10.58967 -0.216535 -0.221125 0.035838
16.74335 8.37460 10.70089 -0.270246 -0.153419 0.018820
1.00804 9.08736 9.66557 -0.309411 -0.881382 0.392644
7.89348 5.14901 6.55095 -0.885007 -1.438002 -4.185044
7.71796 4.33348 8.14936 -0.844952 -3.346211 1.235683
9.36599 4.56672 7.42999 3.047597 -3.492647 -1.461207
5.70394 11.04669 16.43884 -0.771688 -1.813024 -0.780858
7.35792 10.35500 16.47286 0.277446 -1.717823 -0.657199
5.97290 9.33191 16.02031 -0.262581 -0.542035 -0.373268
8.71835 15.96434 1.80568 0.027850 -0.233043 -0.451426
8.64596 0.02325 3.22264 0.247964 -0.421116 -1.247700
8.23385 15.30352 3.38314 0.443100 -0.298341 -0.332261
9.02750 16.92763 4.67268 0.246403 -0.185707 0.857776
7.43396 16.14784 4.50033 -0.010410 0.529881 0.643481
7.83260 0.05873 5.97755 0.167127 0.257658 0.149800
4.83069 6.30990 9.81360 -0.234235 -0.075922 0.368245
4.46369 7.91744 9.16262 -0.343307 -0.217520 0.005995
3.68470 7.36172 10.67554 -0.019522 0.073507 0.124905
1.43090 2.09367 11.64799 0.387617 0.019244 0.009377
1.56259 3.39477 12.84524 0.473567 -0.604062 -0.500610
0.25771 3.43151 11.62405 0.314788 -0.617901 -0.672254
6.56142 6.89606 14.01027 0.551158 -0.085337 -0.166657
7.39334 7.56991 12.56329 1.072281 -0.669276 0.387240
7.43498 5.83542 12.88164 0.163703 -0.334963 -0.022736
-----------------------------------------------------------------------------------
total drift: 0.034169 0.018127 -0.064995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.4119293178 eV
energy without entropy= -1798.3453601537 energy(sigma->0) = -1798.38973960
d Force = 0.1411243E-01[ 0.141E-01, 0.142E-01] d Energy = 0.1409405E-01 0.184E-04
d Force =-0.9134522E-01[-0.914E-01,-0.913E-01] d Ewald =-0.9134483E-01-0.391E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 40 -------------------------------------------
--------------------------------------------
Iteration 40( 1) number of electron 1312.0000271 magnetization
--------------------------------------------
Iteration 40( 2) number of electron 1312.0000271 magnetization
--------------------------------------------
Iteration 40( 3) number of electron 1312.0000271 magnetization
--------------------------------------------
Iteration 40( 4) number of electron 1312.0000271 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9808749 -503.5772487 -538.3813325 -6.2151505 -3.5394980 41.1616521
in kB -172.5058347 -164.2214638 -175.5714158 -2.0268214 -1.1542649 13.4232172
external PRESSURE = -170.7662381 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.75 kB
total pressure = -168.02 kB
Total+kin. -169.613 -161.629 -172.805 -2.173 -0.992 13.353
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12320 1.34591 16.78376 0.214724 -0.750536 0.048555
4.14005 1.63376 6.54776 -2.368472 -0.991737 -1.511597
1.38211 3.74990 1.97387 -1.252487 -0.295001 -0.767511
4.15996 4.05716 4.13923 0.765553 0.489974 1.237339
1.77561 1.76747 8.61286 0.021650 0.974726 0.083137
4.09367 1.03234 14.66280 -0.995548 -0.754554 -1.365987
2.40342 4.13374 10.64723 0.656167 0.769320 -1.493657
4.58373 3.98306 13.03744 0.220016 -0.098950 -0.466907
1.39511 5.48084 16.38316 -1.154696 1.150703 0.828752
4.99410 5.44757 6.84697 -2.372795 1.229338 -1.043132
0.98005 10.59637 2.66122 -0.672581 -0.158999 2.124434
3.99282 10.73239 3.83761 -1.084042 1.032181 -1.753577
2.62926 6.34329 8.69273 0.747481 -2.219313 -0.143873
3.99731 6.59417 15.27555 -0.723430 0.459134 0.573141
1.40325 9.62140 12.04820 1.033732 -0.703400 1.678027
4.21212 9.19632 13.33740 -0.212507 0.307661 -0.450189
1.24501 13.26437 0.27511 -0.169004 1.149639 -0.982696
4.00648 13.25979 5.88522 -1.338027 -0.474910 -0.258546
1.52909 15.85485 2.12820 -0.357399 0.251286 -0.153226
4.10988 16.17598 4.30141 -0.386453 0.033192 -0.354626
1.48609 12.63321 7.77897 -0.660835 -0.339614 -3.393089
3.62752 12.44442 15.00107 -1.448493 -0.699095 -1.262218
1.20311 16.34133 10.87281 -2.637414 2.406387 2.587426
3.84009 15.29077 12.83157 -0.713279 -0.078931 0.281253
6.88280 1.21124 16.74588 0.767578 -0.813101 0.229616
8.16574 2.78784 6.41005 1.622449 -4.991789 -1.747592
7.01167 3.81441 2.00612 -0.852179 0.433455 -1.152197
10.06161 4.15634 4.24920 0.522497 -0.143090 -0.445642
6.65402 1.48818 8.77028 1.002067 -1.329989 1.500564
9.64584 1.55670 14.56503 0.103600 0.171922 -0.432400
7.19051 3.98416 11.03324 0.146857 -0.600465 0.455392
9.97459 4.17301 12.52973 0.333330 0.316927 0.168055
6.73046 6.66221 0.02230 0.718014 -0.227574 0.574245
9.77746 6.67087 6.79605 2.100024 3.112882 -0.335003
6.05980 9.65079 1.45350 -2.313167 -1.689773 0.441552
10.02373 9.58450 5.20325 0.905534 -0.440684 0.579089
7.09445 6.38474 8.92058 -1.930253 1.775212 1.613011
8.99372 7.03241 14.35385 1.950960 -0.037534 0.718843
6.78076 9.00849 11.19410 2.264280 0.040623 0.550387
9.73810 10.00411 12.45992 0.198525 -0.325054 -0.570270
8.04806 13.04962 15.66318 2.333963 0.857071 -0.729409
10.01649 12.21396 6.75540 0.534304 -0.217263 3.081868
6.38023 16.55811 2.34511 -1.674327 0.341106 -1.280792
7.27915 1.58386 4.11609 -2.041035 0.217500 0.095190
7.09743 13.62010 7.76445 0.350310 -1.858862 1.888225
10.46172 13.16755 13.94461 0.162696 -0.198947 0.150983
6.57512 15.69056 10.39003 0.690964 -0.864361 -0.585349
9.59626 15.92359 12.30450 0.368587 -0.364368 -0.008767
12.48544 1.94902 16.78480 0.790240 1.031963 -1.352156
16.02168 1.44007 6.61929 0.311935 -0.061022 0.278424
12.97542 4.37172 2.17413 -0.654435 -0.490331 -1.648881
15.86423 3.84020 4.27138 1.250272 -0.252900 0.278769
13.43665 1.47352 8.95397 1.432332 0.190370 2.367794
15.24576 1.38225 14.76456 -0.663919 -0.610325 0.048685
12.79731 4.41917 10.67466 -0.597010 0.484503 -0.193244
14.98753 4.45951 13.25720 -2.469688 0.695784 0.156946
13.58409 7.25942 1.11343 0.727519 -0.908742 1.186985
15.95345 6.64440 5.90476 4.264082 0.614516 0.226521
12.95499 8.57556 4.05182 0.179289 4.418988 -2.272050
15.87006 9.80718 4.92661 0.715423 -0.368812 -0.903532
12.47593 7.05086 8.59946 -4.170486 2.323286 2.340260
15.50948 6.68222 15.65581 -0.375497 -0.358990 0.139322
12.18869 9.87400 10.27127 -2.358951 0.417211 -2.900300
16.30941 9.71002 14.27303 2.247520 -1.351294 2.332214
13.00867 13.74349 15.99323 1.355235 0.141815 -1.322211
15.55868 12.87332 6.47745 0.178026 0.577050 -0.088665
14.09770 14.92631 1.84435 0.426414 0.826682 -0.648158
16.05018 15.64172 4.31185 0.071831 -0.241401 -1.038494
12.71707 12.95723 8.66966 -0.810269 0.008176 0.422685
15.96407 12.86008 15.13364 0.166971 -0.342064 0.205979
12.74088 15.72532 10.85506 0.399104 0.520513 0.206812
15.55610 15.38838 12.82032 0.340147 -0.122323 -0.938449
0.33811 16.97256 1.02129 3.856454 0.459466 -0.119076
3.19109 2.99526 5.50793 3.824408 -1.070583 -0.588259
2.26788 2.50980 0.80256 -4.070965 -0.338058 0.853287
4.97428 5.58603 4.98457 -1.446524 -2.739832 2.067524
5.56943 2.97933 3.19118 -1.218792 7.290598 -0.521361
2.81634 0.57606 7.54513 0.177031 4.110586 0.356991
0.40288 2.60378 7.46935 0.036957 -3.919935 0.584957
0.92252 1.10435 10.22133 2.028407 -2.551311 -2.786187
3.98508 2.09369 12.97707 1.365687 1.936522 3.179833
3.04304 3.05644 9.23393 -3.845856 -0.944705 1.420546
4.06641 4.67797 14.77895 3.110047 3.348029 -3.382618
6.49928 4.10844 12.84616 -2.881160 -0.752337 -3.219712
3.81068 4.98025 11.62326 -0.771353 -3.900314 1.422273
2.18696 0.49982 15.28989 1.339931 2.527542 1.926010
16.53196 2.37371 15.99448 0.207564 -3.949166 -0.865983
0.41887 4.96718 0.90787 3.917378 -1.187980 -0.729854
4.82061 12.46645 4.29931 -3.024112 -1.155287 2.244619
4.25276 10.16772 1.98499 3.615714 0.769382 2.680581
2.09044 10.81339 4.21050 1.879638 -0.925286 -3.885203
3.25293 5.10615 7.45381 2.498809 3.300102 0.849403
1.46273 5.48498 9.85415 3.733151 -1.010231 -0.730582
3.09702 7.77753 14.06829 4.654109 -0.003535 1.132974
4.72006 10.70666 14.65090 -3.464903 -0.096641 -2.361818
5.84261 8.25782 12.70375 -3.509457 4.896757 -2.033003
3.28407 9.88757 11.90793 -1.470277 -2.087705 3.562019
2.91120 6.55670 16.80625 -0.221644 -1.736106 -3.885374
0.31134 6.41714 15.15494 -1.764796 -0.560645 4.555901
3.33456 15.05213 5.61042 3.149024 -1.128095 -2.289323
2.44646 14.65720 0.89755 -3.879417 -0.262788 1.302062
5.14357 0.53057 5.29189 -4.353890 -0.996496 1.251065
5.27771 15.27765 3.15539 -0.452585 3.862247 1.070325
2.75141 0.02055 3.16378 0.409191 -3.878816 0.255843
2.36451 12.28141 6.13081 1.954864 2.996831 2.827403
16.84279 13.65164 7.62857 1.078566 -3.333326 -1.796330
3.09712 13.44671 13.37575 2.173494 1.379530 1.676289
4.92067 16.27399 14.18065 -3.673354 1.336549 -1.795884
4.85858 14.87222 11.13590 1.001929 2.151370 1.791942
2.21552 16.42553 12.54436 1.320307 -2.329719 -2.606218
2.05446 11.95528 16.03941 2.234548 3.621432 0.381159
16.70039 14.04188 16.42610 1.641598 -3.958037 -1.206173
6.17070 16.62695 0.52579 1.197174 3.175352 1.951776
9.56887 2.59795 5.25443 -0.754252 2.943980 4.455634
7.90458 2.31088 1.10120 -5.089634 0.364818 -4.330849
10.91134 5.49906 5.58395 -3.820252 -0.949124 0.437050
11.54507 3.33335 3.09772 0.826958 3.610910 0.257677
8.43231 4.95521 3.11968 0.216799 0.194857 0.250071
8.18237 1.43043 7.68600 -3.136131 2.432559 0.124502
5.29400 2.55143 7.90685 -2.237413 -10.111392 3.159434
5.98048 16.75318 8.91300 2.408305 1.430608 2.444949
8.83315 2.86716 13.42383 4.018665 -0.017239 0.473725
7.18190 2.09246 10.55880 -1.129017 2.867423 -2.583252
10.41236 5.74835 13.71943 -2.991940 -0.720072 -1.064231
11.66883 3.31690 11.87500 -1.203382 3.752941 -0.902132
8.97435 4.71050 11.02088 -2.116174 -2.619299 2.857396
8.15243 0.51798 15.38312 0.555158 3.935439 0.904038
6.13555 4.84273 0.50398 2.490372 2.201564 1.333370
8.96250 7.96866 5.66771 3.730682 0.325662 1.337685
6.46084 7.75482 1.65109 -0.200104 1.244541 -3.400598
10.80304 10.47087 6.67747 -2.697207 1.705256 -2.260769
11.26771 9.37702 3.69561 1.120099 -1.144132 3.761421
8.48762 5.58354 7.81392 1.990824 15.844694 7.849954
5.79359 7.01171 7.71904 1.576022 -3.661226 0.019450
6.14805 4.99733 9.86663 4.167594 -0.085025 1.218134
9.69506 8.95321 14.20568 -0.914202 -1.365936 -2.550646
7.89391 7.69757 10.21188 -3.552558 -0.141717 -0.649921
10.88629 11.70045 12.64607 -2.838952 -0.334153 2.372351
10.60076 9.00669 11.05554 0.992113 3.914258 1.707671
7.92007 10.46620 11.86699 1.463422 -3.938162 -0.082116
8.62498 6.65847 16.34288 -2.930096 0.809324 -1.830167
5.69580 7.36174 15.61087 -2.094928 -3.100330 2.213308
6.70736 2.66607 5.42630 4.305542 -2.580935 -1.668570
5.95160 1.16096 3.01478 3.079269 -6.535073 -0.796628
8.21326 12.02992 7.52412 1.077525 3.266023 -0.845954
5.12674 13.11478 7.61404 1.519066 0.619445 -2.597383
9.08504 14.32257 13.26503 4.350814 1.399600 -1.121244
7.57135 14.23672 9.60333 -3.132540 1.634182 -1.699421
10.64592 0.23772 13.46398 -4.017547 0.192052 0.020619
10.75488 15.37837 10.78767 1.599016 1.722120 3.128306
7.80222 16.73537 11.66736 0.812012 -3.550394 -1.220948
9.77565 12.42815 15.47337 -2.100879 2.138445 -3.037320
14.90941 2.59625 5.48978 3.809714 0.309229 -0.274084
13.57824 3.44326 0.49955 -3.144124 -0.841920 1.851363
16.95321 5.11237 5.28300 -3.618082 -0.030245 -0.949701
0.10035 2.79932 3.13421 -0.187319 3.891882 0.031167
14.55323 4.96728 3.28040 -0.708882 -4.034493 -1.086381
14.97034 0.54644 8.07172 -0.820855 3.712524 -1.427861
13.04380 0.66455 10.66618 0.496302 -2.351237 -2.962704
14.62001 2.52144 13.25904 2.074569 1.741362 2.986840
13.78173 3.38583 9.24134 -2.222844 -1.815295 2.368965
14.32342 5.37187 14.80364 3.306171 0.839872 -1.135927
14.16950 5.35001 11.70740 -1.127315 -4.200881 1.322543
13.60402 0.73349 15.68667 1.402203 3.963371 0.061671
10.82445 2.62798 15.85715 0.695791 -3.250055 -1.170679
12.24420 6.00156 1.66053 4.133160 -0.834647 0.530724
16.88673 8.34684 5.73974 -4.060373 0.319882 -1.716713
14.02767 8.51381 2.47947 -3.310136 -2.510024 0.627750
16.58946 11.56754 5.45245 -3.734271 -0.952664 1.432845
16.25998 9.74051 3.08771 2.527888 1.904077 3.231020
13.95609 9.61145 5.33237 1.528479 -1.449151 -3.261748
10.73615 7.61807 8.16308 -0.462967 -3.565956 -3.676982
11.62360 5.77916 9.82066 3.129103 -2.699772 -0.031794
15.01938 8.53942 15.24308 4.068183 -1.108621 -1.491705
12.60497 9.01783 8.59123 -0.835591 0.922297 3.123158
16.92834 11.19767 15.33885 -3.844956 0.300088 -2.399362
0.84309 8.80320 13.65677 -2.179148 3.270169 -1.357838
15.21432 6.41558 0.52295 -2.769067 2.507679 -2.316571
14.83869 14.34346 5.32058 3.516075 -0.609206 0.621026
13.96745 15.20432 16.91231 -1.566822 -2.790574 1.330062
16.95651 0.05456 5.49100 -3.514938 0.034954 0.074745
0.48677 14.73557 3.40277 -0.426280 4.128455 -0.508727
14.99777 16.36411 2.84200 0.298337 -3.493549 1.001233
14.05005 11.93016 7.52181 0.583031 3.706712 0.083127
11.17328 13.55095 7.62287 0.767013 -3.928888 0.192964
11.94618 11.85300 10.14737 2.176741 -1.209301 -3.077790
16.20200 13.57569 13.32579 -1.759232 2.199960 2.854988
13.63850 14.61786 9.42490 -3.523888 -1.048564 1.170991
16.27569 16.78394 14.09123 -3.398129 0.462051 -1.024886
16.35092 15.64230 11.05775 1.874161 0.721869 3.535778
13.54054 15.31620 12.64450 2.486493 0.978206 -3.227952
14.17263 12.38952 15.48000 1.824275 3.636407 0.014568
12.03319 14.28457 14.40037 -1.341643 -3.110843 2.055909
2.77493 4.86955 2.91991 -0.084278 -2.455636 0.403966
0.64021 12.32603 1.86312 0.620500 0.706366 -0.202838
5.25412 2.12118 15.97882 0.575988 -2.303866 -0.523812
6.01843 3.94159 7.17657 -2.625367 5.518652 -0.314459
0.60327 11.30998 11.92918 3.187635 0.335564 -0.248628
4.67688 13.56068 16.07249 -0.394743 -0.410918 -0.101583
2.13764 15.33228 9.62036 -2.027417 5.194850 1.209010
8.74466 10.80478 4.57547 0.555690 -3.502186 1.654760
8.65025 2.42122 3.15309 -0.903295 -3.025013 -0.248878
7.56091 14.93604 6.50133 1.648232 -1.838421 1.333466
11.90816 0.96048 1.27590 0.573156 0.108577 -0.644617
12.56967 6.83916 4.66470 -9.118662 5.502910 -3.074151
13.56168 7.36962 10.09007 1.564914 -0.949010 -0.689659
13.63994 9.58469 11.43319 -2.831587 0.327455 -0.127103
2.01922 3.93688 15.50030 -0.713827 0.665648 0.234704
0.81247 8.56581 10.60529 0.747893 -0.012937 1.486560
8.29709 4.36789 7.21924 2.626406 -3.806734 -1.337845
6.30618 10.14485 16.65796 -2.176400 -4.071722 -1.231854
8.18231 16.17396 2.73210 -0.184795 -1.029673 -2.992296
7.96875 0.00998 4.90008 -0.700201 1.981340 2.124291
4.05625 7.05892 9.69281 -1.460528 -0.371280 -0.159585
1.29618 3.16275 11.80790 1.938950 -0.850320 -1.141353
7.42695 6.80916 13.34649 1.885222 -0.539626 1.029936
4.86187 9.23829 5.08576 -1.181794 -0.199981 0.935553
2.02798 9.37312 1.26603 -1.665298 -1.706726 0.542931
15.51045 6.31588 7.96676 0.424011 -1.185633 0.310728
1.59239 7.89381 7.67072 -0.858549 -1.170282 -0.334961
1.02087 10.77027 8.69829 -0.992939 0.868173 -1.107443
2.83922 13.68917 9.03358 2.775648 -6.909337 -3.312346
7.43261 10.75129 2.64615 -1.559739 -1.777722 -3.036441
7.04450 11.96720 0.19241 2.645038 5.560636 2.416250
9.76677 12.84081 4.73247 4.218609 5.934139 0.617304
8.09640 15.12376 16.16748 1.372546 -0.885251 0.606432
15.14445 13.10814 2.19731 0.341793 0.380172 -0.698624
5.33420 9.80977 9.84952 -0.308638 1.059968 0.779572
7.00640 12.79341 13.81622 -0.824291 -1.851121 -0.316907
12.12110 14.72941 2.61196 -0.691058 2.098190 0.809213
11.72532 1.29999 7.69723 0.698811 0.051383 -1.200213
0.10136 4.74090 13.15557 -3.156470 1.745787 1.772891
14.17330 6.67913 4.84119 14.106471 -0.713574 1.536522
15.29561 10.50405 12.57893 0.058518 0.728217 4.164844
12.78447 8.36022 16.47264 0.417644 0.488695 -0.038639
11.61966 12.89685 0.35640 0.240486 0.243001 0.552392
3.30102 5.42024 2.14973 0.428721 0.138243 -0.546738
1.68725 12.46007 2.12627 1.461257 -0.584820 -0.275196
4.61893 2.41958 16.81753 -0.172373 -0.144915 0.242780
2.22675 5.60024 3.50664 -0.354477 0.169866 0.476364
0.21267 11.68250 1.10601 0.190142 -1.163980 -1.201961
5.58187 3.02085 15.46403 0.143058 0.212893 -0.257932
6.10723 8.98335 4.67309 0.278966 0.340769 -0.564272
2.29419 10.08905 0.16907 -0.271597 0.899327 -0.069309
15.01293 7.44483 8.50951 0.376085 0.524765 -0.723890
2.43840 8.89032 7.40293 0.833376 -0.195372 0.085146
1.99483 10.45859 9.57532 0.609023 0.976243 -0.323240
3.97407 12.98858 9.15126 1.115125 -1.642628 -0.627637
6.92902 11.97734 2.88708 -0.601264 -0.007755 0.131536
7.28128 12.53721 1.36735 1.098795 2.502660 0.180680
8.50601 13.23929 4.53859 -0.207072 -0.067394 0.335779
6.99810 15.72089 15.68734 -0.336681 -0.862908 -0.440245
14.41625 12.31342 2.97561 -0.968097 0.195983 0.347048
5.90318 10.03782 8.65814 0.923626 -0.120616 -0.055192
6.91346 13.95810 13.16709 0.292778 0.529592 0.443431
11.94279 13.48360 3.05779 0.665492 -0.346748 -0.078494
10.64179 1.06671 8.44226 0.043150 -0.078149 0.865088
0.36580 5.83725 12.43309 -0.579391 0.381468 -0.217629
13.52095 5.52746 5.09667 3.897068 -2.777938 2.072052
16.00445 10.25219 11.48195 0.425875 -0.516450 0.368033
11.47453 8.13006 16.37521 -0.611026 -0.607596 0.616716
11.71087 11.56089 0.28985 0.417367 -0.341946 -0.763200
6.98392 4.07038 6.75472 -2.290661 0.183340 -0.770468
6.07832 3.76567 8.24925 1.023214 2.399208 0.854514
5.54864 3.08546 6.68401 0.008440 1.881717 -2.892609
16.91912 11.44130 12.74499 0.525696 0.990898 0.290791
1.37620 12.07684 11.98436 0.383421 0.375906 -0.046123
0.07554 11.40157 10.98942 -0.045079 0.419636 -0.409841
5.72271 13.50708 15.74898 -0.544645 0.232574 -0.027958
4.31855 14.59042 16.00320 -0.210658 0.122333 -0.098874
4.60892 13.22798 0.11270 -0.079778 0.040720 0.100173
1.48075 14.57791 9.19484 -2.511779 1.407477 0.597194
2.50687 15.98824 8.82971 0.108903 0.422479 -0.115417
2.98134 14.85388 10.11761 0.355550 2.115760 2.406216
7.85677 10.27327 4.25229 -0.120649 -1.047345 1.478781
8.47803 11.48935 5.36609 -1.127833 -1.143261 0.424926
9.15984 11.37963 3.74058 -0.293843 -1.404749 -0.157307
9.56365 2.40711 3.74616 0.067884 -0.700737 -0.929303
8.81234 1.88255 2.21993 0.777020 -0.257647 0.447146
8.38005 3.44964 2.95999 1.076877 0.114165 0.363265
6.92376 15.52037 7.14691 -1.157783 0.385315 1.104634
7.34702 14.10067 5.83425 -0.531636 -0.909517 -0.075045
6.96585 15.45550 5.75340 -0.515665 0.601303 -0.641626
12.59465 1.13315 2.11337 0.041392 -0.002386 -0.004318
10.91178 1.28276 1.54477 -0.416691 0.188588 0.124035
11.89944 16.89960 1.02789 -0.062033 -0.277048 -0.178310
13.04623 6.10273 3.99952 -3.671359 -0.491051 -2.748647
12.93782 6.72828 5.69191 -3.497275 0.800533 2.151284
11.48910 6.69419 4.65842 -1.082413 -0.624030 0.280135
14.09072 8.30391 9.95565 0.413148 -0.408828 -0.591713
12.93767 7.42868 10.97883 -0.540056 -0.523363 -0.366803
14.26945 6.55787 10.19719 0.310225 -0.350500 0.324945
13.44043 10.08710 12.39348 -1.334504 -0.256431 -0.698178
13.77882 8.52982 11.60610 0.252345 0.431913 0.936676
14.53907 9.99600 10.99438 -1.010421 -0.179611 -1.567811
2.25975 4.19422 14.46436 -0.571880 -0.231412 0.328792
2.90813 3.57263 16.00730 -0.137813 0.039496 0.047357
1.25265 3.17234 15.51752 -0.649431 0.061780 -0.167720
1.35351 7.61818 10.58928 -0.217520 -0.220566 0.037719
16.74333 8.37447 10.70078 -0.271005 -0.153591 0.018894
1.00814 9.08730 9.66550 -0.310671 -0.881088 0.394787
7.89328 5.14899 6.55078 -0.882542 -1.440264 -4.180356
7.71786 4.33309 8.14929 -0.842118 -3.343250 1.234313
9.36640 4.56678 7.42982 3.037502 -3.491551 -1.462077
5.70356 11.04677 16.43862 -0.764720 -1.820308 -0.777390
7.35788 10.35502 16.47268 0.278085 -1.717590 -0.657264
5.97279 9.33175 16.02061 -0.262268 -0.543327 -0.375499
8.71842 15.96442 1.80572 0.027743 -0.233510 -0.451831
8.64615 0.02316 3.22258 0.248216 -0.418733 -1.245433
8.23378 15.30361 3.38306 0.443579 -0.300507 -0.330954
9.02739 16.92758 4.67287 0.250457 -0.186690 0.856215
7.43378 16.14780 4.50026 -0.009047 0.531404 0.644500
7.83246 0.05870 5.97750 0.166814 0.257499 0.152843
4.83067 6.31000 9.81361 -0.231088 -0.079562 0.368841
4.46367 7.91725 9.16238 -0.343431 -0.216755 0.007515
3.68461 7.36160 10.67560 -0.018566 0.074336 0.124015
1.43083 2.09364 11.64815 0.386913 0.020189 0.008162
1.56297 3.39456 12.84529 0.471463 -0.602631 -0.503093
0.25787 3.43168 11.62405 0.312516 -0.617474 -0.672074
6.56141 6.89610 14.01054 0.553364 -0.084680 -0.170412
7.39366 7.56965 12.56295 1.070366 -0.670318 0.390364
7.43489 5.83562 12.88176 0.163504 -0.344547 -0.026148
-----------------------------------------------------------------------------------
total drift: 0.034281 0.021063 -0.068219
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.4264106336 eV
energy without entropy= -1798.3606365379 energy(sigma->0) = -1798.40448594
d Force = 0.1447646E-01[ 0.144E-01, 0.145E-01] d Energy = 0.1448132E-01-0.486E-05
d Force =-0.9054549E-01[-0.906E-01,-0.905E-01] d Ewald =-0.9054508E-01-0.413E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 41 -------------------------------------------
--------------------------------------------
Iteration 41( 1) number of electron 1312.0000270 magnetization
--------------------------------------------
Iteration 41( 2) number of electron 1312.0000270 magnetization
--------------------------------------------
Iteration 41( 3) number of electron 1312.0000270 magnetization
--------------------------------------------
Iteration 41( 4) number of electron 1312.0000270 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9517495 -503.5863885 -538.3492840 -6.1951020 -3.5388868 41.1514638
in kB -172.4963366 -164.2244444 -175.5609645 -2.0202833 -1.1540656 13.4198946
external PRESSURE = -170.7605818 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.75 kB
total pressure = -168.01 kB
Total+kin. -169.601 -161.627 -172.793 -2.168 -0.991 13.350
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12321 1.34585 16.78378 0.214228 -0.749908 0.048522
4.14002 1.63375 6.54778 -2.367688 -0.991381 -1.510888
1.38207 3.74987 1.97387 -1.251764 -0.294944 -0.766760
4.15994 4.05717 4.13919 0.767014 0.489403 1.237676
1.77561 1.76747 8.61291 0.021666 0.974930 0.081927
4.09362 1.03233 14.66281 -0.995001 -0.754569 -1.366035
2.40342 4.13370 10.64723 0.657199 0.771069 -1.495157
4.58367 3.98307 13.03739 0.220526 -0.098438 -0.466775
1.39512 5.48082 16.38320 -1.154723 1.150282 0.827476
4.99413 5.44754 6.84694 -2.374092 1.230896 -1.043125
0.98003 10.59639 2.66121 -0.672998 -0.158524 2.125519
3.99284 10.73240 3.83762 -1.084723 1.032250 -1.754136
2.62928 6.34335 8.69274 0.747817 -2.221113 -0.143476
3.99733 6.59420 15.27554 -0.723852 0.458152 0.572245
1.40319 9.62137 12.04816 1.035396 -0.703461 1.678538
4.21214 9.19628 13.33744 -0.212624 0.308037 -0.452297
1.24498 13.26436 0.27510 -0.169818 1.150700 -0.984092
4.00652 13.25978 5.88519 -1.338420 -0.474335 -0.258031
1.52906 15.85485 2.12817 -0.357921 0.250655 -0.152011
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13.77906 8.53007 11.60620 0.252325 0.423614 0.937287
14.53889 9.99600 10.99449 -1.004694 -0.176475 -1.570440
2.25970 4.19440 14.46429 -0.571599 -0.232202 0.330018
2.90800 3.57275 16.00738 -0.135136 0.038398 0.047546
1.25277 3.17239 15.51747 -0.652557 0.058725 -0.167923
1.35363 7.61824 10.58890 -0.218522 -0.219859 0.039555
16.74331 8.37435 10.70067 -0.271512 -0.153655 0.018894
1.00823 9.08725 9.66542 -0.311850 -0.880774 0.396987
7.89309 5.14898 6.55061 -0.879745 -1.442688 -4.175688
7.71776 4.33269 8.14923 -0.839353 -3.340188 1.233143
9.36681 4.56683 7.42964 3.027623 -3.490406 -1.462940
5.70319 11.04684 16.43840 -0.756748 -1.828155 -0.774313
7.35785 10.35504 16.47249 0.277448 -1.717704 -0.657443
5.97267 9.33159 16.02090 -0.262377 -0.544321 -0.376665
8.71849 15.96451 1.80575 0.027237 -0.233776 -0.451552
8.64633 0.02308 3.22252 0.248175 -0.416775 -1.243391
8.23372 15.30369 3.38299 0.444011 -0.302139 -0.329836
9.02729 16.92753 4.67306 0.254207 -0.187684 0.854602
7.43361 16.14775 4.50020 -0.007618 0.533021 0.645476
7.83232 0.05867 5.97745 0.166386 0.257395 0.156113
4.83066 6.31009 9.81362 -0.227946 -0.083212 0.369423
4.46366 7.91706 9.16213 -0.343487 -0.215848 0.009086
3.68451 7.36148 10.67565 -0.017594 0.075177 0.123024
1.43077 2.09360 11.64831 0.386547 0.020972 0.006904
1.56334 3.39434 12.84533 0.469063 -0.601366 -0.505836
0.25802 3.43184 11.62406 0.311277 -0.617334 -0.671705
6.56139 6.89613 14.01081 0.555571 -0.084033 -0.174286
7.39399 7.56939 12.56260 1.068430 -0.671292 0.393534
7.43480 5.83582 12.88188 0.163385 -0.354231 -0.029548
-----------------------------------------------------------------------------------
total drift: 0.037079 0.024833 -0.068713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.4412623569 eV
energy without entropy= -1798.3758343791 energy(sigma->0) = -1798.41945303
d Force = 0.1483884E-01[ 0.148E-01, 0.149E-01] d Energy = 0.1485172E-01-0.129E-04
d Force =-0.8974615E-01[-0.898E-01,-0.897E-01] d Ewald =-0.8974543E-01-0.721E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.34E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 42 -------------------------------------------
--------------------------------------------
Iteration 42( 1) number of electron 1312.0000269 magnetization
--------------------------------------------
Iteration 42( 2) number of electron 1312.0000269 magnetization
--------------------------------------------
Iteration 42( 3) number of electron 1312.0000269 magnetization
--------------------------------------------
Iteration 42( 4) number of electron 1312.0000269 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9870248 -503.5901387 -538.3835212 -6.1837627 -3.5376646 41.0963856
in kB -172.5078402 -164.2256674 -175.5721296 -2.0165855 -1.1536670 13.4019331
external PRESSURE = -170.7685457 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.76 kB
total pressure = -168.01 kB
Total+kin. -169.610 -161.623 -172.802 -2.166 -0.989 13.333
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12322 1.34579 16.78379 0.213694 -0.748882 0.048164
4.13999 1.63375 6.54780 -2.366449 -0.990951 -1.510721
1.38204 3.74985 1.97387 -1.250962 -0.294833 -0.766163
4.15992 4.05717 4.13915 0.767880 0.489679 1.238154
1.77561 1.76748 8.61296 0.021784 0.974713 0.082296
4.09358 1.03233 14.66282 -0.994213 -0.754285 -1.365800
2.40343 4.13365 10.64723 0.658193 0.773236 -1.496352
4.58361 3.98309 13.03734 0.221401 -0.098276 -0.466291
1.39514 5.48081 16.38324 -1.154499 1.149599 0.826496
4.99416 5.44751 6.84690 -2.375192 1.232757 -1.043320
0.98002 10.59641 2.66120 -0.673090 -0.158439 2.126643
3.99287 10.73242 3.83764 -1.085668 1.032162 -1.754449
2.62930 6.34340 8.69275 0.748058 -2.222598 -0.143067
3.99735 6.59422 15.27553 -0.724789 0.456836 0.571364
1.40314 9.62135 12.04811 1.037343 -0.703460 1.678845
4.21215 9.19625 13.33747 -0.212682 0.308319 -0.454570
1.24495 13.26434 0.27508 -0.169832 1.151030 -0.984372
4.00656 13.25977 5.88516 -1.338659 -0.474432 -0.257046
1.52903 15.85484 2.12814 -0.357976 0.250400 -0.151405
4.10973 16.17593 4.30139 -0.384933 0.034141 -0.355574
1.48614 12.63321 7.77890 -0.665070 -0.339039 -3.391847
3.62763 12.44448 15.00108 -1.450027 -0.702043 -1.265039
1.20317 16.34131 10.87279 -2.640355 2.407096 2.590347
3.83997 15.29088 12.83162 -0.711745 -0.080086 0.280752
6.88268 1.21127 16.74591 0.769673 -0.814350 0.228727
8.16574 2.78781 6.40998 1.624639 -4.989831 -1.744191
7.01168 3.81435 2.00608 -0.848382 0.430786 -1.150135
10.06153 4.15634 4.24916 0.524323 -0.142476 -0.445806
6.65391 1.48816 8.77036 1.001931 -1.328720 1.498765
9.64578 1.55677 14.56502 0.104052 0.171827 -0.429666
7.19050 3.98418 11.03326 0.145805 -0.600286 0.455903
9.97466 4.17301 12.52971 0.331728 0.317517 0.169531
6.73046 6.66222 0.02230 0.717410 -0.229767 0.573451
9.77744 6.67094 6.79604 2.097633 3.108821 -0.333554
6.05977 9.65078 1.45356 -2.310760 -1.686816 0.439996
10.02369 9.58450 5.20335 0.906770 -0.439846 0.578909
7.09447 6.38475 8.92070 -1.930512 1.773188 1.610954
8.99361 7.03237 14.35390 1.952740 -0.037077 0.717463
6.78075 9.00847 11.19407 2.262268 0.043180 0.550669
9.73814 10.00404 12.45983 0.196863 -0.322939 -0.570676
8.04806 13.04960 15.66329 2.337305 0.860274 -0.732120
10.01648 12.21400 6.75558 0.532210 -0.216473 3.078187
6.38019 16.55810 2.34512 -1.671164 0.342215 -1.281561
7.27920 1.58390 4.11610 -2.039662 0.212832 0.094246
7.09738 13.61998 7.76446 0.351002 -1.859423 1.888218
10.46179 13.16763 13.94450 0.164467 -0.199384 0.154923
6.57518 15.69065 10.39002 0.691061 -0.865388 -0.583684
9.59621 15.92352 12.30454 0.368677 -0.364957 -0.006150
12.48543 1.94902 16.78475 0.789331 1.029266 -1.350072
16.02175 1.44003 6.61924 0.313104 -0.061884 0.276598
12.97536 4.37169 2.17409 -0.654876 -0.492434 -1.649607
15.86421 3.84019 4.27142 1.251554 -0.251518 0.280511
13.43669 1.47347 8.95389 1.433078 0.190720 2.368221
15.24576 1.38224 14.76448 -0.666228 -0.610160 0.050160
12.79730 4.41926 10.67465 -0.598255 0.485463 -0.193292
14.98752 4.45947 13.25722 -2.468088 0.695737 0.157916
13.58420 7.25947 1.11346 0.726353 -0.909058 1.187617
15.95348 6.64450 5.90481 4.259461 0.610498 0.220343
12.95502 8.57561 4.05196 0.182469 4.410029 -2.269338
15.87015 9.80709 4.92665 0.713565 -0.367935 -0.904165
12.47582 7.05093 8.59942 -4.167381 2.323397 2.340558
15.50952 6.68224 15.65575 -0.375536 -0.358885 0.139405
12.18870 9.87402 10.27125 -2.360321 0.416793 -2.899238
16.30949 9.71001 14.27296 2.248025 -1.351237 2.333200
13.00867 13.74347 15.99320 1.352153 0.141591 -1.315813
15.55869 12.87326 6.47743 0.177428 0.579886 -0.089728
14.09776 14.92628 1.84430 0.417246 0.826533 -0.645904
16.05022 15.64169 4.31195 0.067060 -0.241948 -1.042852
12.71700 12.95725 8.66973 -0.808748 0.007036 0.420803
15.96400 12.86005 15.13361 0.164604 -0.342539 0.208366
12.74091 15.72529 10.85504 0.398834 0.519029 0.208458
15.55610 15.38839 12.82035 0.341039 -0.122076 -0.938367
0.33808 16.97257 1.02136 3.857521 0.459416 -0.120009
3.19114 2.99538 5.50800 3.823647 -1.071316 -0.588441
2.26778 2.50978 0.80245 -4.070741 -0.338944 0.853162
4.97429 5.58588 4.98458 -1.446649 -2.738533 2.065865
5.56930 2.97937 3.19127 -1.219244 7.287875 -0.520394
2.81637 0.57606 7.54510 0.177261 4.111206 0.356723
0.40290 2.60369 7.46948 0.036655 -3.919565 0.584512
0.92242 1.10431 10.22134 2.029254 -2.552387 -2.785521
3.98507 2.09366 12.97709 1.364972 1.936785 3.179747
3.04306 3.05642 9.23397 -3.846015 -0.945066 1.420046
4.06639 4.67816 14.77897 3.109558 3.348048 -3.381906
6.49921 4.10845 12.84614 -2.880972 -0.752227 -3.220100
3.81059 4.98030 11.62333 -0.770908 -3.901229 1.422221
2.18700 0.49975 15.28981 1.340195 2.527458 1.926309
16.53212 2.37372 15.99441 0.207807 -3.949690 -0.865367
0.41892 4.96720 0.90790 3.916610 -1.188209 -0.729342
4.82060 12.46655 4.29938 -3.023876 -1.155645 2.244586
4.25264 10.16782 1.98506 3.616822 0.769290 2.680893
2.09045 10.81342 4.21047 1.880440 -0.925411 -3.884377
3.25287 5.10619 7.45378 2.499626 3.299688 0.848940
1.46273 5.48502 9.85421 3.732854 -1.011244 -0.730587
3.09706 7.77758 14.06824 4.654447 -0.003781 1.134058
4.72012 10.70678 14.65101 -3.465616 -0.095372 -2.360950
5.84254 8.25795 12.70361 -3.506212 4.893055 -2.030184
3.28409 9.88762 11.90789 -1.471423 -2.088565 3.562777
2.91118 6.55660 16.80616 -0.221355 -1.735048 -3.884011
0.31139 6.41714 15.15507 -1.765401 -0.560218 4.555350
3.33461 15.05225 5.61042 3.148837 -1.128307 -2.290300
2.44655 14.65705 0.89756 -3.880388 -0.261761 1.302032
5.14351 0.53074 5.29188 -4.354467 -0.996553 1.251529
5.27776 15.27768 3.15529 -0.453826 3.861305 1.070859
2.75146 0.02045 3.16360 0.408821 -3.878343 0.256654
2.36443 12.28142 6.13083 1.956148 2.996879 2.826839
16.84274 13.65158 7.62858 1.078687 -3.333342 -1.796776
3.09709 13.44677 13.37574 2.173445 1.380820 1.676292
4.92072 16.27412 14.18057 -3.675075 1.335970 -1.795758
4.85863 14.87221 11.13601 1.001543 2.152378 1.791828
2.21549 16.42550 12.54428 1.320691 -2.329820 -2.605757
2.05449 11.95524 16.03945 2.234314 3.621681 0.381879
16.70047 14.04184 16.42611 1.642796 -3.957697 -1.206274
6.17071 16.62703 0.52568 1.196291 3.175201 1.952421
9.56877 2.59792 5.25456 -0.753579 2.943556 4.453721
7.90460 2.31092 1.10110 -5.089923 0.365533 -4.328763
10.91133 5.49906 5.58384 -3.821005 -0.951041 0.438893
11.54505 3.33333 3.09769 0.827032 3.611607 0.257962
8.43233 4.95521 3.11975 0.217520 0.195232 0.250844
8.18244 1.43051 7.68615 -3.136304 2.432406 0.123775
5.29405 2.55135 7.90687 -2.235679 -10.112943 3.157241
5.98054 16.75342 8.91291 2.407979 1.429303 2.446157
8.83308 2.86721 13.42392 4.019061 -0.017516 0.472391
7.18187 2.09245 10.55883 -1.129287 2.867272 -2.584136
10.41240 5.74839 13.71943 -2.991519 -0.720728 -1.064759
11.66890 3.31691 11.87501 -1.203263 3.752741 -0.902874
8.97435 4.71044 11.02080 -2.115828 -2.619095 2.857495
8.15250 0.51803 15.38311 0.554925 3.935176 0.903022
6.13555 4.84268 0.50400 2.489964 2.202777 1.332984
8.96236 7.96857 5.66772 3.731473 0.325874 1.337106
6.46087 7.75487 1.65111 -0.199509 1.244379 -3.399737
10.80304 10.47089 6.67738 -2.696766 1.703615 -2.260274
11.26767 9.37703 3.69546 1.119191 -1.145254 3.762178
8.48744 5.58349 7.81395 1.985584 15.832184 7.848421
5.79355 7.01164 7.71908 1.576663 -3.660744 0.019306
6.14790 4.99736 9.86670 4.169283 -0.085508 1.217666
9.69505 8.95315 14.20579 -0.914513 -1.367139 -2.549196
7.89394 7.69761 10.21193 -3.551912 -0.143956 -0.650808
10.88641 11.70046 12.64607 -2.838882 -0.334226 2.371305
10.60071 9.00671 11.05547 0.993076 3.913815 1.707476
7.92003 10.46616 11.86686 1.464307 -3.938785 -0.081180
8.62508 6.65841 16.34280 -2.930610 0.811036 -1.829308
5.69581 7.36170 15.61078 -2.094637 -3.099581 2.215086
6.70745 2.66612 5.42637 4.304122 -2.581962 -1.670433
5.95170 1.16081 3.01467 3.077636 -6.530055 -0.795151
8.21335 12.02973 7.52402 1.077666 3.266818 -0.845449
5.12669 13.11478 7.61403 1.518403 0.619061 -2.597337
9.08503 14.32274 13.26504 4.349793 1.400435 -1.122845
7.57137 14.23664 9.60353 -3.132596 1.635948 -1.700239
10.64594 0.23776 13.46391 -4.017925 0.191537 0.019571
10.75489 15.37825 10.78783 1.599576 1.723223 3.126351
7.80218 16.73533 11.66736 0.811787 -3.550106 -1.222201
9.77555 12.42822 15.47328 -2.102126 2.137627 -3.036927
14.90952 2.59618 5.48975 3.809034 0.309704 -0.273156
13.57822 3.44316 0.49946 -3.142674 -0.838770 1.852065
16.95323 5.11229 5.28306 -3.616305 -0.033144 -0.950305
0.10054 2.79920 3.13436 -0.187862 3.892302 0.029715
14.55323 4.96713 3.28035 -0.709042 -4.033121 -1.085016
14.97034 0.54633 8.07163 -0.821999 3.713649 -1.426618
13.04377 0.66451 10.66614 0.496336 -2.350994 -2.963770
14.62004 2.52147 13.25923 2.074459 1.741074 2.985305
13.78160 3.38590 9.24118 -2.222029 -1.816806 2.368712
14.32351 5.37185 14.80373 3.305760 0.840167 -1.136316
14.16957 5.35009 11.70736 -1.127989 -4.202174 1.322656
13.60384 0.73365 15.68667 1.404851 3.962549 0.059677
10.82449 2.62796 15.85726 0.695039 -3.248988 -1.172521
12.24414 6.00161 1.66061 4.133471 -0.833916 0.530272
16.88670 8.34672 5.73976 -4.059736 0.321426 -1.716633
14.02759 8.51401 2.47953 -3.308896 -2.511281 0.626374
16.58937 11.56769 5.45242 -3.733444 -0.954328 1.433431
16.25990 9.74052 3.08779 2.528572 1.903244 3.231180
13.95613 9.61134 5.33242 1.527481 -1.448238 -3.261055
10.73608 7.61806 8.16313 -0.463506 -3.565665 -3.677020
11.62360 5.77907 9.82066 3.128957 -2.700455 -0.031084
15.01946 8.53947 15.24311 4.068266 -1.109549 -1.491500
12.60498 9.01783 8.59118 -0.835046 0.920787 3.123461
16.92829 11.19770 15.33889 -3.844267 0.299230 -2.400401
0.84315 8.80316 13.65673 -2.180157 3.270409 -1.357440
15.21423 6.41558 0.52286 -2.768413 2.508014 -2.315043
14.83868 14.34340 5.32058 3.517431 -0.609409 0.622305
13.96743 15.20429 16.91252 -1.563676 -2.789278 1.326580
16.95651 0.05459 5.49100 -3.514019 0.035733 0.075992
0.48676 14.73568 3.40285 -0.423804 4.127717 -0.509255
14.99783 16.36398 2.84192 0.302236 -3.491610 1.003132
14.04994 11.93024 7.52185 0.582866 3.705732 0.084066
11.17326 13.55092 7.62282 0.766310 -3.929065 0.194731
11.94633 11.85308 10.14749 2.176381 -1.208815 -3.078654
16.20203 13.57577 13.32585 -1.759513 2.200718 2.853582
13.63840 14.61784 9.42483 -3.524318 -1.047754 1.172035
16.27561 16.78399 14.09110 -3.397840 0.462013 -1.024796
16.35085 15.64245 11.05770 1.874365 0.721305 3.536004
13.54052 15.31631 12.64441 2.485809 0.977640 -3.228633
14.17259 12.38953 15.48004 1.827570 3.635408 0.012068
12.03314 14.28458 14.40036 -1.342518 -3.109948 2.051683
2.77504 4.86952 2.91995 -0.087806 -2.462352 0.403696
0.64044 12.32607 1.86313 0.617918 0.707377 -0.200084
5.25415 2.12112 15.97884 0.569525 -2.305191 -0.516922
6.01851 3.94185 7.17646 -2.627611 5.513143 -0.319443
0.60339 11.31001 11.92918 3.205855 0.332108 -0.258160
4.67678 13.56066 16.07231 -0.384330 -0.403677 -0.097486
2.13762 15.33237 9.62040 -2.013601 5.188492 1.198086
8.74474 10.80465 4.57555 0.563209 -3.506067 1.637200
8.65033 2.42111 3.15295 -0.897633 -3.027313 -0.248443
7.56092 14.93597 6.50127 1.654682 -1.848927 1.319652
11.90823 0.96049 1.27588 0.593512 0.106988 -0.644498
12.56949 6.83899 4.66463 -9.124169 5.497467 -3.072768
13.56169 7.36959 10.09019 1.546143 -0.951955 -0.689147
13.63994 9.58462 11.43313 -2.842302 0.344661 -0.109188
2.01922 3.93683 15.50015 -0.712892 0.676237 0.233434
0.81236 8.56582 10.60535 0.752848 -0.013994 1.477459
8.29718 4.36790 7.21926 2.637640 -3.795831 -1.338354
6.30624 10.14473 16.65795 -2.189501 -4.054184 -1.231956
8.18231 16.17411 2.73212 -0.186277 -1.030450 -2.997381
7.96876 0.00974 4.90022 -0.712601 1.983920 2.116810
4.05635 7.05884 9.69293 -1.469077 -0.365400 -0.162240
1.29634 3.16285 11.80778 1.941930 -0.854303 -1.130973
7.42680 6.80903 13.34653 1.881892 -0.517297 1.036270
4.86200 9.23830 5.08565 -1.189758 -0.198576 0.938720
2.02807 9.37306 1.26619 -1.666432 -1.705863 0.543210
15.51040 6.31581 7.96679 0.419147 -1.173955 0.314998
1.59240 7.89381 7.67071 -0.860271 -1.172421 -0.334375
1.02083 10.77023 8.69824 -0.982975 0.867378 -1.099501
2.83934 13.68917 9.03355 2.767943 -6.889698 -3.305885
7.43263 10.75135 2.64617 -1.563742 -1.769526 -3.033501
7.04450 11.96723 0.19236 2.640196 5.552806 2.405718
9.76679 12.84079 4.73253 4.221561 5.934274 0.619879
8.09636 15.12384 16.16748 1.373042 -0.886749 0.606389
15.14440 13.10814 2.19715 0.352535 0.386115 -0.707690
5.33410 9.80974 9.84956 -0.308426 1.059035 0.778686
7.00649 12.79337 13.81629 -0.823807 -1.858492 -0.314498
12.12105 14.72944 2.61189 -0.687232 2.103684 0.807961
11.72532 1.30010 7.69722 0.700657 0.052586 -1.201886
0.10135 4.74099 13.15561 -3.155005 1.742127 1.772444
14.17336 6.67910 4.84122 14.111914 -0.704912 1.542352
15.29572 10.50406 12.57895 0.051023 0.732440 4.171294
12.78450 8.36014 16.47266 0.427176 0.491671 -0.037416
11.61975 12.89690 0.35637 0.241749 0.243096 0.551537
3.30041 5.42056 2.14983 0.434109 0.140529 -0.552086
1.68739 12.46005 2.12604 1.466954 -0.584768 -0.273252
4.61894 2.41936 16.81788 -0.168642 -0.146097 0.236688
2.22668 5.60001 3.50641 -0.358108 0.173298 0.481706
0.21367 11.68215 1.10615 0.187385 -1.167380 -1.207415
5.58167 3.02071 15.46401 0.144050 0.216354 -0.259036
6.10696 8.98331 4.67289 0.287087 0.339169 -0.567123
2.29381 10.08922 0.16932 -0.271029 0.899353 -0.070865
15.01299 7.44529 8.50983 0.380675 0.513276 -0.728707
2.43835 8.89022 7.40301 0.835327 -0.192684 0.084504
1.99542 10.45874 9.57533 0.600125 0.977702 -0.330380
3.97419 12.98834 9.15098 1.116627 -1.638241 -0.624620
6.92900 11.97788 2.88686 -0.596893 -0.016262 0.129365
7.28108 12.53708 1.36688 1.100875 2.507780 0.190914
8.50616 13.23921 4.53847 -0.210250 -0.066614 0.336096
6.99788 15.72048 15.68735 -0.337821 -0.861564 -0.440542
14.41680 12.31342 2.97515 -0.975596 0.188501 0.355183
5.90289 10.03790 8.65806 0.923047 -0.120812 -0.053777
6.91271 13.95753 13.16682 0.292688 0.536255 0.441066
11.94281 13.48373 3.05764 0.665365 -0.350199 -0.078285
10.64191 1.06608 8.44194 0.040191 -0.079205 0.867538
0.36526 5.83735 12.43307 -0.578556 0.382693 -0.218613
13.52092 5.52764 5.09692 3.897336 -2.776964 2.074722
16.00442 10.25242 11.48240 0.431585 -0.519466 0.357875
11.47505 8.12962 16.37485 -0.621726 -0.609698 0.616207
11.71129 11.56101 0.28967 0.416633 -0.344106 -0.764081
6.98385 4.07020 6.75427 -2.289390 0.185802 -0.768232
6.07754 3.76592 8.24909 1.024434 2.399311 0.856774
5.54869 3.08566 6.68381 0.008184 1.883841 -2.887305
16.92024 11.44158 12.74478 0.507149 0.992980 0.311419
1.37644 12.07674 11.98414 0.384836 0.375795 -0.046380
0.07552 11.40191 10.98992 -0.050115 0.419852 -0.420209
5.72309 13.50720 15.74898 -0.557123 0.234025 -0.025708
4.31825 14.59063 16.00374 -0.207539 0.114938 -0.099620
4.60898 13.22765 0.11256 -0.079780 0.041429 0.097461
1.48103 14.57804 9.19474 -2.518962 1.401289 0.592650
2.50707 15.98865 8.82986 0.107048 0.419133 -0.113396
2.98137 14.85442 10.11805 0.360795 2.107074 2.403860
7.85676 10.27353 4.25259 -0.123521 -1.050278 1.476063
8.47818 11.48906 5.36554 -1.130932 -1.131209 0.440437
9.16001 11.38004 3.74077 -0.296046 -1.410856 -0.154710
9.56371 2.40692 3.74641 0.064274 -0.703606 -0.932053
8.81232 1.88200 2.21975 0.776225 -0.251059 0.453484
8.38072 3.44985 2.96063 1.070660 0.114328 0.356893
6.92404 15.52004 7.14653 -1.166981 0.395195 1.115820
7.34714 14.10026 5.83443 -0.529692 -0.905941 -0.073675
6.96576 15.45543 5.75327 -0.514244 0.598332 -0.640433
12.59510 1.13312 2.11345 0.034810 -0.003616 -0.011538
10.91229 1.28308 1.54428 -0.430559 0.192350 0.129535
11.89946 16.89960 1.02781 -0.062286 -0.276332 -0.177691
13.04643 6.10233 3.99943 -3.674126 -0.483480 -2.741546
12.93760 6.72870 5.69203 -3.499122 0.802426 2.139796
11.48879 6.69421 4.65870 -1.075301 -0.622928 0.274875
14.09047 8.30352 9.95584 0.420719 -0.395947 -0.593496
12.93743 7.42875 10.97880 -0.539474 -0.522560 -0.367289
14.26898 6.55791 10.19740 0.318420 -0.358742 0.325413
13.44007 10.08730 12.39386 -1.329639 -0.262776 -0.711380
13.77930 8.53033 11.60630 0.252334 0.415309 0.937846
14.53871 9.99600 10.99461 -0.998921 -0.173349 -1.573056
2.25964 4.19458 14.46422 -0.571269 -0.232959 0.331117
2.90788 3.57286 16.00745 -0.132384 0.037292 0.047766
1.25289 3.17244 15.51743 -0.655716 0.055650 -0.168118
1.35374 7.61831 10.58852 -0.219483 -0.219115 0.041453
16.74330 8.37422 10.70056 -0.271859 -0.153668 0.018878
1.00833 9.08719 9.66535 -0.313053 -0.880461 0.399265
7.89289 5.14896 6.55044 -0.877194 -1.444820 -4.171003
7.71765 4.33229 8.14917 -0.836520 -3.337076 1.231909
9.36723 4.56688 7.42946 3.017921 -3.489157 -1.463628
5.70281 11.04691 16.43818 -0.749329 -1.835600 -0.771223
7.35782 10.35505 16.47230 0.278393 -1.717679 -0.657759
5.97256 9.33143 16.02120 -0.262417 -0.545562 -0.378468
8.71856 15.96459 1.80579 0.026786 -0.234037 -0.451871
8.64652 0.02300 3.22246 0.248291 -0.414256 -1.241250
8.23366 15.30378 3.38291 0.444252 -0.304274 -0.328213
9.02718 16.92748 4.67325 0.258163 -0.188642 0.852942
7.43344 16.14771 4.50013 -0.006231 0.534472 0.646373
7.83219 0.05864 5.97740 0.165868 0.257189 0.159510
4.83064 6.31019 9.81363 -0.224800 -0.086817 0.370026
4.46365 7.91686 9.16189 -0.343537 -0.214922 0.010674
3.68442 7.36135 10.67570 -0.016618 0.076010 0.122047
1.43070 2.09357 11.64848 0.386102 0.022216 0.005809
1.56371 3.39412 12.84538 0.466770 -0.599953 -0.508549
0.25817 3.43201 11.62406 0.309298 -0.616974 -0.671430
6.56138 6.89617 14.01108 0.557645 -0.083375 -0.178105
7.39433 7.56912 12.56226 1.066461 -0.672190 0.396691
7.43472 5.83602 12.88200 0.163335 -0.363926 -0.032853
-----------------------------------------------------------------------------------
total drift: 0.035650 0.026072 -0.070481
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.4564531462 eV
energy without entropy= -1798.3915452834 energy(sigma->0) = -1798.43481719
d Force = 0.1520101E-01[ 0.152E-01, 0.152E-01] d Energy = 0.1519079E-01 0.102E-04
d Force =-0.8894624E-01[-0.890E-01,-0.889E-01] d Ewald =-0.8894624E-01 0.148E-08
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 43 -------------------------------------------
--------------------------------------------
Iteration 43( 1) number of electron 1312.0000268 magnetization
--------------------------------------------
Iteration 43( 2) number of electron 1312.0000268 magnetization
--------------------------------------------
Iteration 43( 3) number of electron 1312.0000268 magnetization
--------------------------------------------
Iteration 43( 4) number of electron 1312.0000268 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9806313 -503.5769986 -538.3859625 -6.1636830 -3.5386738 41.0677004
in kB -172.5057552 -164.2213823 -175.5729257 -2.0100373 -1.1539961 13.3925786
external PRESSURE = -170.7666877 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.76 kB
total pressure = -168.01 kB
Total+kin. -169.606 -161.614 -172.800 -2.161 -0.989 13.324
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12324 1.34573 16.78381 0.213091 -0.747698 0.047695
4.13996 1.63374 6.54781 -2.364944 -0.990519 -1.510439
1.38200 3.74982 1.97387 -1.250368 -0.294641 -0.765580
4.15990 4.05718 4.13912 0.769321 0.489319 1.238216
1.77560 1.76748 8.61301 0.022157 0.974318 0.082434
4.09353 1.03232 14.66283 -0.993449 -0.754143 -1.365410
2.40343 4.13360 10.64722 0.659332 0.774915 -1.497316
4.58354 3.98311 13.03730 0.222275 -0.098240 -0.465841
1.39516 5.48079 16.38328 -1.154385 1.149028 0.825720
4.99419 5.44748 6.84687 -2.376056 1.234466 -1.043570
0.98001 10.59643 2.66120 -0.672770 -0.158326 2.127816
3.99289 10.73243 3.83765 -1.086587 1.032079 -1.754620
2.62933 6.34345 8.69276 0.748413 -2.224051 -0.143092
3.99736 6.59425 15.27552 -0.725734 0.455536 0.570870
1.40308 9.62132 12.04807 1.038843 -0.702947 1.679104
4.21216 9.19621 13.33750 -0.212823 0.308599 -0.456443
1.24492 13.26433 0.27507 -0.169251 1.150709 -0.983599
4.00659 13.25976 5.88513 -1.338829 -0.474588 -0.256812
1.52900 15.85484 2.12811 -0.357283 0.250383 -0.151327
4.10966 16.17591 4.30139 -0.383801 0.034135 -0.356034
1.48617 12.63321 7.77886 -0.665579 -0.338966 -3.391092
3.62768 12.44451 15.00109 -1.451170 -0.703411 -1.266216
1.20320 16.34130 10.87278 -2.641001 2.407286 2.590644
3.83992 15.29094 12.83165 -0.711120 -0.080321 0.280585
6.88263 1.21129 16.74592 0.770982 -0.815061 0.228353
8.16573 2.78780 6.40994 1.625527 -4.988737 -1.742819
7.01169 3.81432 2.00606 -0.846466 0.429235 -1.149205
10.06148 4.15634 4.24914 0.525194 -0.141870 -0.446558
6.65385 1.48815 8.77040 1.001325 -1.327986 1.498026
9.64575 1.55681 14.56502 0.104129 0.172110 -0.427809
7.19049 3.98419 11.03327 0.145530 -0.600233 0.456331
9.97470 4.17300 12.52970 0.330522 0.317367 0.170454
6.73046 6.66222 0.02230 0.716077 -0.231236 0.573476
9.77742 6.67097 6.79604 2.096383 3.107273 -0.332825
6.05976 9.65077 1.45359 -2.310254 -1.684807 0.439710
10.02367 9.58449 5.20341 0.906503 -0.438951 0.579876
7.09448 6.38475 8.92077 -1.930645 1.771991 1.609722
8.99355 7.03236 14.35393 1.953792 -0.038125 0.716226
6.78075 9.00845 11.19406 2.261136 0.043867 0.550484
9.73817 10.00400 12.45978 0.195551 -0.323265 -0.572143
8.04805 13.04959 15.66334 2.335846 0.862967 -0.731934
10.01647 12.21402 6.75567 0.530925 -0.216880 3.076439
6.38018 16.55810 2.34512 -1.669756 0.342416 -1.282214
7.27922 1.58392 4.11611 -2.038918 0.210531 0.093555
7.09735 13.61992 7.76447 0.351272 -1.859914 1.887725
10.46182 13.16768 13.94445 0.162614 -0.199972 0.153743
6.57522 15.69069 10.39001 0.691108 -0.865857 -0.583097
9.59618 15.92349 12.30457 0.368575 -0.363121 -0.005232
12.48542 1.94902 16.78472 0.788674 1.028806 -1.349910
16.02178 1.44001 6.61922 0.314187 -0.061112 0.275212
12.97533 4.37167 2.17407 -0.654824 -0.494701 -1.649841
15.86420 3.84018 4.27144 1.251481 -0.251914 0.279310
13.43670 1.47345 8.95385 1.434758 0.191183 2.369843
15.24576 1.38223 14.76444 -0.667378 -0.609416 0.051108
12.79730 4.41931 10.67464 -0.599463 0.486654 -0.192028
14.98751 4.45944 13.25722 -2.466824 0.695442 0.158605
13.58426 7.25950 1.11348 0.726902 -0.910606 1.189820
15.95350 6.64455 5.90484 4.262392 0.613105 0.225249
12.95503 8.57564 4.05203 0.180389 4.411823 -2.271415
15.87020 9.80705 4.92667 0.713262 -0.367164 -0.904955
12.47577 7.05096 8.59940 -4.166266 2.324920 2.341986
15.50954 6.68225 15.65571 -0.374572 -0.359875 0.138892
12.18870 9.87404 10.27125 -2.358913 0.415545 -2.899457
16.30953 9.71001 14.27293 2.247734 -1.350021 2.330805
13.00868 13.74346 15.99318 1.354498 0.143729 -1.317404
15.55870 12.87322 6.47742 0.177774 0.579325 -0.088805
14.09780 14.92626 1.84427 0.417941 0.827203 -0.644962
16.05025 15.64168 4.31200 0.067387 -0.242896 -1.043187
12.71696 12.95726 8.66977 -0.808028 0.005749 0.419880
15.96396 12.86003 15.13360 0.167822 -0.342627 0.208342
12.74093 15.72528 10.85503 0.398742 0.517267 0.209198
15.55611 15.38840 12.82037 0.341821 -0.120864 -0.938699
0.33806 16.97257 1.02140 3.857816 0.458895 -0.120115
3.19116 2.99544 5.50804 3.823129 -1.071762 -0.588372
2.26773 2.50976 0.80239 -4.070587 -0.339457 0.853133
4.97429 5.58581 4.98459 -1.446859 -2.738046 2.065125
5.56924 2.97940 3.19131 -1.220632 7.287329 -0.519041
2.81638 0.57605 7.54509 0.177015 4.111331 0.356797
0.40290 2.60364 7.46954 0.036097 -3.919488 0.584310
0.92238 1.10429 10.22135 2.029262 -2.552082 -2.785841
3.98507 2.09365 12.97709 1.364496 1.936989 3.179550
3.04306 3.05641 9.23399 -3.846249 -0.945229 1.419864
4.06637 4.67825 14.77898 3.109294 3.348201 -3.381752
6.49917 4.10845 12.84614 -2.881042 -0.752018 -3.220418
3.81054 4.98033 11.62336 -0.770858 -3.901532 1.421950
2.18702 0.49971 15.28977 1.340318 2.527313 1.926346
16.53220 2.37372 15.99438 0.208096 -3.949961 -0.865156
0.41894 4.96721 0.90791 3.916126 -1.188211 -0.729147
4.82059 12.46660 4.29942 -3.023772 -1.155533 2.244780
4.25258 10.16787 1.98510 3.617516 0.769059 2.680602
2.09046 10.81343 4.21046 1.880553 -0.925355 -3.883681
3.25284 5.10621 7.45377 2.499737 3.299312 0.848783
1.46273 5.48504 9.85424 3.732964 -1.011916 -0.730544
3.09708 7.77761 14.06822 4.654707 -0.003738 1.134325
4.72016 10.70684 14.65106 -3.465734 -0.094737 -2.360769
5.84251 8.25802 12.70354 -3.504596 4.891406 -2.028989
3.28410 9.88765 11.90788 -1.471940 -2.089201 3.563246
2.91117 6.55655 16.80611 -0.221035 -1.734497 -3.883469
0.31141 6.41713 15.15514 -1.766022 -0.559776 4.555410
3.33464 15.05231 5.61042 3.148211 -1.128211 -2.290399
2.44660 14.65698 0.89756 -3.880848 -0.261068 1.301762
5.14349 0.53083 5.29187 -4.354564 -0.996364 1.251954
5.27778 15.27769 3.15525 -0.454343 3.861345 1.071174
2.75148 0.02040 3.16351 0.408031 -3.878062 0.257089
2.36439 12.28142 6.13084 1.956643 2.996918 2.826717
16.84271 13.65155 7.62859 1.078494 -3.332767 -1.797268
3.09707 13.44681 13.37573 2.173511 1.381137 1.676334
4.92075 16.27419 14.18053 -3.675858 1.335518 -1.795727
4.85865 14.87220 11.13607 1.001013 2.152637 1.791497
2.21548 16.42548 12.54425 1.320769 -2.329872 -2.605775
2.05450 11.95521 16.03948 2.234030 3.622084 0.381859
16.70051 14.04182 16.42612 1.641479 -3.957602 -1.207076
6.17072 16.62707 0.52562 1.195894 3.174830 1.952272
9.56872 2.59791 5.25463 -0.753252 2.942277 4.453942
7.90461 2.31095 1.10105 -5.090356 0.365702 -4.327841
10.91133 5.49906 5.58378 -3.819349 -0.949135 0.439473
11.54504 3.33332 3.09768 0.828377 3.611913 0.257461
8.43235 4.95520 3.11978 0.217596 0.194043 0.250711
8.18247 1.43055 7.68623 -3.135794 2.431887 0.123743
5.29407 2.55131 7.90688 -2.235444 -10.115088 3.157211
5.98056 16.75353 8.91287 2.407701 1.428739 2.446562
8.83304 2.86724 13.42396 4.019277 -0.017530 0.471455
7.18185 2.09245 10.55885 -1.129386 2.866967 -2.584744
10.41241 5.74841 13.71943 -2.991428 -0.720353 -1.064793
11.66893 3.31691 11.87501 -1.202799 3.752328 -0.903808
8.97435 4.71042 11.02077 -2.115665 -2.618817 2.857288
8.15254 0.51806 15.38310 0.554622 3.934928 0.902474
6.13556 4.84265 0.50401 2.489660 2.204391 1.331961
8.96229 7.96853 5.66772 3.731993 0.325625 1.336671
6.46088 7.75489 1.65112 -0.198580 1.243969 -3.399435
10.80304 10.47090 6.67734 -2.696166 1.702624 -2.260057
11.26766 9.37703 3.69539 1.119083 -1.145719 3.761317
8.48735 5.58346 7.81397 1.982925 15.825639 7.847571
5.79353 7.01160 7.71910 1.576898 -3.660296 0.019482
6.14783 4.99738 9.86674 4.170027 -0.085551 1.217352
9.69505 8.95312 14.20584 -0.914363 -1.367013 -2.547960
7.89395 7.69763 10.21195 -3.551697 -0.144885 -0.651074
10.88647 11.70047 12.64608 -2.838633 -0.333034 2.372308
10.60069 9.00671 11.05544 0.992914 3.913899 1.707964
7.92001 10.46614 11.86679 1.465013 -3.938874 -0.080414
8.62513 6.65837 16.34277 -2.930442 0.812521 -1.828683
5.69582 7.36168 15.61074 -2.094262 -3.099244 2.215912
6.70749 2.66614 5.42641 4.303360 -2.582508 -1.671208
5.95175 1.16073 3.01461 3.077663 -6.528528 -0.794325
8.21340 12.02964 7.52397 1.077726 3.267470 -0.845068
5.12666 13.11478 7.61402 1.518275 0.619069 -2.597144
9.08502 14.32282 13.26504 4.350627 1.399442 -1.122744
7.57139 14.23660 9.60363 -3.132638 1.636846 -1.700501
10.64594 0.23778 13.46388 -4.017963 0.190441 0.018532
10.75490 15.37819 10.78791 1.599831 1.723701 3.125471
7.80215 16.73531 11.66736 0.811979 -3.550235 -1.222722
9.77550 12.42826 15.47324 -2.100076 2.136878 -3.036300
14.90958 2.59615 5.48974 3.808557 0.308990 -0.271981
13.57820 3.44311 0.49941 -3.142208 -0.837273 1.852616
16.95323 5.11226 5.28309 -3.618177 -0.030348 -0.949845
0.10063 2.79914 3.13444 -0.188087 3.892331 0.029353
14.55322 4.96706 3.28033 -0.709087 -4.032158 -1.084395
14.97034 0.54627 8.07158 -0.823306 3.713823 -1.425970
13.04375 0.66448 10.66612 0.496284 -2.350173 -2.965098
14.62005 2.52148 13.25932 2.074465 1.740899 2.984107
13.78154 3.38594 9.24110 -2.221588 -1.818694 2.367747
14.32356 5.37184 14.80377 3.305560 0.840918 -1.136178
14.16960 5.35014 11.70734 -1.128173 -4.202835 1.322235
13.60376 0.73373 15.68667 1.406094 3.961586 0.058901
10.82450 2.62795 15.85732 0.694980 -3.248677 -1.173192
12.24411 6.00163 1.66064 4.133238 -0.832290 0.529379
16.88669 8.34667 5.73977 -4.059585 0.320429 -1.716500
14.02756 8.51411 2.47956 -3.308422 -2.511523 0.625164
16.58933 11.56776 5.45241 -3.733018 -0.954459 1.433611
16.25985 9.74053 3.08782 2.528344 1.902976 3.231291
13.95615 9.61128 5.33245 1.526910 -1.450015 -3.261115
10.73604 7.61805 8.16315 -0.462988 -3.565440 -3.676625
11.62360 5.77903 9.82066 3.128990 -2.700786 -0.031204
15.01950 8.53949 15.24312 4.067802 -1.109516 -1.491104
12.60499 9.01784 8.59115 -0.835317 0.920261 3.123221
16.92826 11.19771 15.33892 -3.844800 0.299844 -2.399877
0.84318 8.80315 13.65671 -2.180574 3.270302 -1.356983
15.21418 6.41558 0.52281 -2.768885 2.508639 -2.314317
14.83868 14.34337 5.32057 3.517718 -0.608263 0.621926
13.96742 15.20428 16.91263 -1.564404 -2.790618 1.326007
16.95651 0.05460 5.49100 -3.514588 0.035936 0.076572
0.48675 14.73573 3.40289 -0.424123 4.127500 -0.509079
14.99786 16.36392 2.84188 0.301438 -3.492154 1.003074
14.04989 11.93028 7.52187 0.582722 3.705644 0.084182
11.17326 13.55091 7.62280 0.766185 -3.928116 0.195403
11.94641 11.85312 10.14755 2.175888 -1.208540 -3.078693
16.20204 13.57581 13.32588 -1.760219 2.200330 2.853906
13.63835 14.61783 9.42479 -3.524339 -1.046424 1.172419
16.27556 16.78402 14.09104 -3.397595 0.461329 -1.024889
16.35082 15.64252 11.05768 1.873948 0.720896 3.536240
13.54051 15.31637 12.64436 2.485365 0.977452 -3.228944
14.17257 12.38953 15.48006 1.825544 3.636016 0.012791
12.03311 14.28458 14.40035 -1.341766 -3.111132 2.053480
2.77510 4.86951 2.91998 -0.089581 -2.465659 0.403675
0.64055 12.32609 1.86313 0.616464 0.708838 -0.198843
5.25416 2.12109 15.97885 0.566164 -2.305733 -0.513460
6.01854 3.94198 7.17640 -2.628881 5.510599 -0.322659
0.60344 11.31002 11.92918 3.215884 0.331410 -0.261916
4.67673 13.56065 16.07222 -0.379101 -0.400191 -0.095606
2.13761 15.33242 9.62041 -2.008050 5.187853 1.196278
8.74477 10.80458 4.57559 0.566731 -3.508276 1.627983
8.65037 2.42106 3.15288 -0.895029 -3.028056 -0.248048
7.56093 14.93593 6.50125 1.657896 -1.853931 1.312790
11.90827 0.96050 1.27587 0.603729 0.105389 -0.643616
12.56940 6.83890 4.66459 -9.105901 5.497150 -3.073802
13.56170 7.36957 10.09025 1.536490 -0.953823 -0.689111
13.63994 9.58459 11.43310 -2.852696 0.354082 -0.101913
2.01922 3.93680 15.50007 -0.712420 0.681568 0.232752
0.81231 8.56583 10.60537 0.755543 -0.014738 1.472928
8.29722 4.36790 7.21928 2.643017 -3.789789 -1.338500
6.30628 10.14468 16.65794 -2.195756 -4.045505 -1.232012
8.18231 16.17418 2.73213 -0.186496 -1.030921 -2.999672
7.96876 0.00961 4.90028 -0.718645 1.985087 2.113220
4.05640 7.05880 9.69298 -1.473384 -0.362400 -0.163470
1.29642 3.16291 11.80772 1.943599 -0.857037 -1.126030
7.42673 6.80897 13.34655 1.880170 -0.505902 1.039608
4.86207 9.23831 5.08559 -1.194004 -0.197856 0.940368
2.02811 9.37303 1.26626 -1.666860 -1.705508 0.543423
15.51037 6.31578 7.96680 0.416431 -1.168710 0.316947
1.59240 7.89381 7.67070 -0.861128 -1.173464 -0.334057
1.02080 10.77021 8.69821 -0.977900 0.866904 -1.095591
2.83940 13.68916 9.03353 2.768025 -6.885609 -3.303135
7.43264 10.75137 2.64617 -1.565210 -1.765444 -3.032247
7.04450 11.96725 0.19233 2.638743 5.548201 2.399800
9.76679 12.84077 4.73256 4.223332 5.934713 0.620747
8.09634 15.12388 16.16748 1.373847 -0.887852 0.606037
15.14437 13.10814 2.19707 0.356536 0.389724 -0.712308
5.33404 9.80972 9.84958 -0.308229 1.058776 0.778137
7.00654 12.79335 13.81632 -0.823164 -1.862242 -0.313495
12.12102 14.72945 2.61185 -0.687050 2.103886 0.806458
11.72532 1.30016 7.69721 0.701093 0.052705 -1.203100
0.10134 4.74104 13.15563 -3.155057 1.740819 1.771982
14.17339 6.67908 4.84124 14.097564 -0.707901 1.537249
15.29578 10.50406 12.57897 0.049859 0.732792 4.179655
12.78451 8.36010 16.47267 0.430692 0.494610 -0.036982
11.61980 12.89692 0.35635 0.240231 0.241974 0.552336
3.30011 5.42072 2.14987 0.436777 0.141684 -0.554721
1.68746 12.46004 2.12592 1.469766 -0.585013 -0.272529
4.61894 2.41925 16.81805 -0.166718 -0.146734 0.233498
2.22665 5.59989 3.50630 -0.359886 0.175000 0.484343
0.21417 11.68197 1.10621 0.186474 -1.169430 -1.210300
5.58157 3.02064 15.46399 0.144462 0.217895 -0.259486
6.10682 8.98329 4.67278 0.291208 0.338408 -0.568529
2.29362 10.08930 0.16944 -0.270746 0.899379 -0.071563
15.01302 7.44553 8.51000 0.382879 0.507887 -0.731207
2.43833 8.89017 7.40304 0.836270 -0.191384 0.084176
1.99572 10.45882 9.57534 0.595792 0.978465 -0.333924
3.97425 12.98822 9.15083 1.115543 -1.637236 -0.624518
6.92900 11.97815 2.88674 -0.594645 -0.020555 0.128273
7.28098 12.53702 1.36665 1.101905 2.510274 0.196045
8.50623 13.23917 4.53841 -0.211639 -0.066135 0.336053
6.99778 15.72028 15.68735 -0.338340 -0.860788 -0.440742
14.41708 12.31342 2.97492 -0.979548 0.184642 0.359398
5.90275 10.03794 8.65802 0.922681 -0.120908 -0.052989
6.91233 13.95724 13.16669 0.292901 0.539430 0.439877
11.94282 13.48379 3.05757 0.665246 -0.351627 -0.077265
10.64197 1.06577 8.44179 0.038560 -0.079863 0.868600
0.36499 5.83740 12.43306 -0.578226 0.383126 -0.218884
13.52091 5.52773 5.09704 3.896350 -2.778092 2.074120
16.00441 10.25253 11.48262 0.434337 -0.520549 0.353432
11.47532 8.12939 16.37467 -0.627433 -0.610717 0.616085
11.71151 11.56106 0.28958 0.416310 -0.345116 -0.763468
6.98381 4.07011 6.75405 -2.288845 0.187149 -0.767148
6.07715 3.76605 8.24900 1.025079 2.399276 0.857665
5.54871 3.08577 6.68370 0.008293 1.885618 -2.884477
16.92080 11.44172 12.74467 0.499115 0.993826 0.320301
1.37656 12.07669 11.98403 0.385777 0.375361 -0.046983
0.07551 11.40208 10.99018 -0.052592 0.419910 -0.425145
5.72327 13.50725 15.74899 -0.563408 0.234776 -0.024489
4.31810 14.59073 16.00401 -0.205894 0.111087 -0.099987
4.60901 13.22748 0.11248 -0.079769 0.041802 0.095924
1.48117 14.57812 9.19468 -2.520454 1.399930 0.591698
2.50717 15.98885 8.82994 0.105776 0.416628 -0.111388
2.98138 14.85470 10.11827 0.359845 2.104760 2.400886
7.85675 10.27365 4.25275 -0.124998 -1.051870 1.474859
8.47825 11.48891 5.36526 -1.132390 -1.124969 0.448442
9.16009 11.38024 3.74086 -0.297113 -1.413756 -0.153566
9.56373 2.40683 3.74654 0.062439 -0.704771 -0.933513
8.81231 1.88173 2.21965 0.775729 -0.247698 0.456532
8.38105 3.44996 2.96096 1.067637 0.114843 0.353752
6.92418 15.51988 7.14634 -1.171502 0.399932 1.121225
7.34720 14.10006 5.83452 -0.528752 -0.903934 -0.072781
6.96572 15.45540 5.75321 -0.513371 0.596640 -0.639564
12.59532 1.13310 2.11349 0.031242 -0.004203 -0.015397
10.91254 1.28324 1.54404 -0.436933 0.193984 0.132155
11.89948 16.89960 1.02778 -0.062506 -0.275527 -0.177469
13.04653 6.10213 3.99938 -3.675498 -0.482658 -2.739899
12.93749 6.72891 5.69210 -3.496574 0.800412 2.141333
11.48864 6.69422 4.65883 -1.076958 -0.623737 0.276992
14.09034 8.30333 9.95593 0.424404 -0.389219 -0.594549
12.93732 7.42878 10.97879 -0.539080 -0.522279 -0.367456
14.26874 6.55793 10.19751 0.322604 -0.362952 0.325652
13.43989 10.08739 12.39405 -1.326962 -0.267110 -0.720186
13.77954 8.53058 11.60641 0.252263 0.407210 0.938391
14.53853 9.99599 10.99472 -0.993880 -0.170244 -1.574916
2.25958 4.19476 14.46415 -0.570954 -0.233747 0.332253
2.90776 3.57298 16.00752 -0.129675 0.036205 0.047972
1.25300 3.17249 15.51738 -0.658852 0.052614 -0.168302
1.35385 7.61837 10.58813 -0.220421 -0.218486 0.043317
16.74328 8.37409 10.70046 -0.272359 -0.153745 0.018857
1.00842 9.08713 9.66528 -0.314186 -0.880035 0.401368
7.89269 5.14894 6.55026 -0.874281 -1.447262 -4.166143
7.71755 4.33188 8.14911 -0.833768 -3.333956 1.230639
9.36765 4.56693 7.42928 3.008296 -3.487734 -1.464412
5.70243 11.04698 16.43796 -0.741665 -1.843177 -0.768173
7.35779 10.35506 16.47211 0.278751 -1.717717 -0.658009
5.97244 9.33127 16.02150 -0.262574 -0.546687 -0.379978
8.71862 15.96467 1.80583 0.026125 -0.234186 -0.451903
8.64671 0.02292 3.22239 0.248218 -0.412039 -1.239268
8.23359 15.30387 3.38283 0.444451 -0.306032 -0.326831
9.02707 16.92742 4.67345 0.262148 -0.189629 0.851354
7.43327 16.14766 4.50006 -0.004660 0.536101 0.647389
7.83205 0.05861 5.97735 0.165396 0.256991 0.162705
4.83062 6.31029 9.81364 -0.221655 -0.090412 0.370618
4.46363 7.91667 9.16164 -0.343619 -0.214033 0.012221
3.68432 7.36123 10.67575 -0.015634 0.076837 0.121034
1.43063 2.09353 11.64864 0.385877 0.023629 0.004663
1.56409 3.39391 12.84542 0.464260 -0.598606 -0.511604
0.25832 3.43218 11.62407 0.308054 -0.616792 -0.671025
6.56137 6.89620 14.01135 0.559788 -0.082703 -0.181969
7.39466 7.56886 12.56191 1.064488 -0.673167 0.399901
7.43463 5.83622 12.88212 0.163321 -0.373599 -0.036144
-----------------------------------------------------------------------------------
total drift: 0.036408 0.022616 -0.067417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.4720237675 eV
energy without entropy= -1798.4067959840 energy(sigma->0) = -1798.45028117
d Force = 0.1556569E-01[ 0.155E-01, 0.156E-01] d Energy = 0.1557062E-01-0.493E-05
d Force =-0.8814638E-01[-0.882E-01,-0.881E-01] d Ewald =-0.8814663E-01 0.246E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 44 -------------------------------------------
--------------------------------------------
Iteration 44( 1) number of electron 1312.0000267 magnetization
--------------------------------------------
Iteration 44( 2) number of electron 1312.0000268 magnetization
--------------------------------------------
Iteration 44( 3) number of electron 1312.0000267 magnetization
--------------------------------------------
Iteration 44( 4) number of electron 1312.0000267 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0035459 -503.5704534 -538.4362405 -6.1580628 -3.5350551 41.0205767
in kB -172.5132279 -164.2192478 -175.5893218 -2.0082045 -1.1528160 13.3772111
external PRESSURE = -170.7739325 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.76 kB
total pressure = -168.01 kB
Total+kin. -169.610 -161.606 -172.814 -2.161 -0.987 13.309
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12325 1.34567 16.78382 0.212742 -0.746418 0.047329
4.13993 1.63374 6.54783 -2.363519 -0.990095 -1.510218
1.38196 3.74979 1.97388 -1.249853 -0.294560 -0.765160
4.15988 4.05719 4.13908 0.770216 0.489654 1.238875
1.77560 1.76748 8.61306 0.021372 0.973640 0.083149
4.09349 1.03231 14.66285 -0.993112 -0.754279 -1.365012
2.40343 4.13355 10.64722 0.660199 0.776408 -1.498324
4.58348 3.98312 13.03725 0.223188 -0.098135 -0.465190
1.39517 5.48078 16.38332 -1.154608 1.148468 0.824891
4.99422 5.44744 6.84683 -2.376859 1.236023 -1.044432
0.98000 10.59646 2.66119 -0.671754 -0.158208 2.128856
3.99291 10.73245 3.83766 -1.087285 1.031800 -1.755168
2.62935 6.34351 8.69277 0.748353 -2.225616 -0.143256
3.99738 6.59428 15.27552 -0.726210 0.454277 0.570828
1.40303 9.62129 12.04803 1.039838 -0.702556 1.679820
4.21217 9.19618 13.33753 -0.213279 0.308796 -0.457588
1.24490 13.26432 0.27506 -0.168345 1.150138 -0.982294
4.00663 13.25975 5.88511 -1.339074 -0.475319 -0.256883
1.52896 15.85484 2.12809 -0.355825 0.250569 -0.151913
4.10958 16.17588 4.30138 -0.382925 0.034049 -0.356264
1.48619 12.63321 7.77883 -0.660824 -0.339206 -3.389079
3.62773 12.44454 15.00109 -1.452681 -0.704509 -1.267062
1.20323 16.34128 10.87277 -2.641245 2.408169 2.587001
3.83986 15.29100 12.83168 -0.710851 -0.080390 0.280442
6.88257 1.21130 16.74593 0.771598 -0.815432 0.227767
8.16573 2.78779 6.40990 1.626424 -4.987810 -1.740396
7.01169 3.81430 2.00603 -0.844453 0.427867 -1.148117
10.06144 4.15634 4.24912 0.525354 -0.141831 -0.446439
6.65380 1.48814 8.77043 1.001712 -1.327305 1.496975
9.64571 1.55684 14.56502 0.103529 0.171568 -0.427838
7.19048 3.98420 11.03329 0.145577 -0.600586 0.456438
9.97473 4.17300 12.52969 0.330377 0.317324 0.170387
6.73046 6.66223 0.02231 0.716108 -0.230761 0.574324
9.77741 6.67100 6.79603 2.093960 3.106481 -0.332418
6.05975 9.65076 1.45362 -2.310018 -1.683931 0.439695
10.02365 9.58449 5.20346 0.906721 -0.438965 0.579345
7.09449 6.38476 8.92083 -1.930574 1.769968 1.607809
8.99350 7.03234 14.35396 1.954519 -0.039159 0.716580
6.78075 9.00844 11.19405 2.260726 0.043704 0.551044
9.73819 10.00396 12.45973 0.194942 -0.324428 -0.572451
8.04805 13.04958 15.66339 2.334160 0.864900 -0.731425
10.01647 12.21404 6.75576 0.530364 -0.217735 3.074971
6.38016 16.55810 2.34513 -1.670027 0.342930 -1.282553
7.27924 1.58394 4.11612 -2.038827 0.208945 0.093114
7.09733 13.61985 7.76448 0.350645 -1.859401 1.886547
10.46185 13.16772 13.94439 0.159519 -0.200392 0.151523
6.57525 15.69074 10.39000 0.691551 -0.865826 -0.582353
9.59615 15.92346 12.30459 0.369295 -0.361446 -0.006083
12.48542 1.94901 16.78469 0.789536 1.030124 -1.351554
16.02182 1.43999 6.61920 0.313869 -0.060484 0.275793
12.97531 4.37165 2.17405 -0.654525 -0.493724 -1.649704
15.86419 3.84018 4.27146 1.251592 -0.252202 0.278641
13.43672 1.47343 8.95381 1.434608 0.191143 2.370813
15.24577 1.38223 14.76440 -0.667091 -0.608077 0.050819
12.79730 4.41935 10.67464 -0.600151 0.486206 -0.192128
14.98750 4.45942 13.25723 -2.466455 0.695323 0.159237
13.58431 7.25952 1.11350 0.726915 -0.911327 1.190865
15.95351 6.64459 5.90487 4.263792 0.614287 0.227437
12.95504 8.57566 4.05210 0.178140 4.412252 -2.273447
15.87025 9.80700 4.92669 0.712646 -0.367035 -0.905898
12.47571 7.05100 8.59937 -4.166026 2.325766 2.344288
15.50956 6.68226 15.65568 -0.374411 -0.360435 0.139348
12.18870 9.87405 10.27124 -2.357935 0.415273 -2.900018
16.30957 9.71000 14.27289 2.247250 -1.350177 2.329830
13.00868 13.74344 15.99316 1.357696 0.145499 -1.321933
15.55871 12.87319 6.47740 0.178587 0.577883 -0.087052
14.09783 14.92625 1.84425 0.422582 0.828054 -0.645452
16.05027 15.64167 4.31204 0.070374 -0.243492 -1.041472
12.71692 12.95727 8.66980 -0.807117 0.005843 0.420188
15.96393 12.86002 15.13358 0.172629 -0.342605 0.207376
12.74095 15.72526 10.85503 0.398446 0.517456 0.209250
15.55611 15.38841 12.82038 0.341681 -0.119525 -0.940188
0.33804 16.97257 1.02144 3.857772 0.458165 -0.120040
3.19119 2.99549 5.50807 3.822926 -1.072157 -0.588453
2.26768 2.50975 0.80233 -4.070168 -0.339979 0.853013
4.97429 5.58574 4.98459 -1.447003 -2.737714 2.064572
5.56918 2.97942 3.19136 -1.219255 7.284833 -0.519894
2.81639 0.57605 7.54508 0.176937 4.111406 0.356852
0.40291 2.60359 7.46960 0.036209 -3.919236 0.584133
0.92233 1.10427 10.22135 2.029003 -2.548938 -2.786414
3.98507 2.09364 12.97710 1.364104 1.937216 3.179122
3.04307 3.05639 9.23401 -3.846054 -0.945109 1.419744
4.06636 4.67834 14.77899 3.109127 3.348146 -3.381457
6.49913 4.10845 12.84613 -2.881044 -0.751787 -3.220280
3.81050 4.98036 11.62340 -0.770798 -3.901724 1.421799
2.18704 0.49968 15.28974 1.340583 2.527116 1.926226
16.53228 2.37373 15.99434 0.207979 -3.950329 -0.865001
0.41896 4.96722 0.90792 3.916236 -1.188384 -0.729096
4.82059 12.46665 4.29946 -3.023549 -1.154986 2.245225
4.25252 10.16792 1.98514 3.618138 0.768982 2.680360
2.09047 10.81344 4.21045 1.880433 -0.925388 -3.883405
3.25282 5.10623 7.45375 2.500171 3.299434 0.849171
1.46273 5.48506 9.85427 3.732955 -1.012252 -0.730483
3.09710 7.77764 14.06819 4.654999 -0.003574 1.134329
4.72019 10.70689 14.65112 -3.465520 -0.094223 -2.360745
5.84247 8.25809 12.70348 -3.502783 4.890076 -2.028305
3.28411 9.88768 11.90786 -1.471897 -2.089474 3.563180
2.91116 6.55650 16.80606 -0.220543 -1.734125 -3.883166
0.31144 6.41713 15.15520 -1.766181 -0.559624 4.554577
3.33467 15.05237 5.61041 3.147743 -1.127995 -2.290636
2.44664 14.65690 0.89757 -3.881222 -0.260308 1.301415
5.14346 0.53091 5.29186 -4.354384 -0.996160 1.252169
5.27780 15.27771 3.15520 -0.454196 3.861307 1.071194
2.75151 0.02035 3.16342 0.407315 -3.877991 0.257331
2.36435 12.28143 6.13085 1.956736 2.996974 2.825317
16.84269 13.65152 7.62860 1.077727 -3.332097 -1.798012
3.09705 13.44684 13.37573 2.173694 1.381196 1.676119
4.92078 16.27425 14.18049 -3.676178 1.335097 -1.795545
4.85868 14.87219 11.13613 1.001032 2.152520 1.791515
2.21546 16.42547 12.54421 1.321384 -2.329598 -2.604475
2.05451 11.95519 16.03950 2.233807 3.622377 0.381664
16.70056 14.04180 16.42613 1.639403 -3.957396 -1.207703
6.17073 16.62711 0.52556 1.196080 3.174733 1.952772
9.56867 2.59789 5.25469 -0.752562 2.942726 4.451693
7.90462 2.31097 1.10100 -5.090453 0.366801 -4.326484
10.91132 5.49906 5.58372 -3.820456 -0.950609 0.436494
11.54502 3.33331 3.09766 0.826686 3.611697 0.258257
8.43236 4.95520 3.11981 0.218476 0.195400 0.251603
8.18250 1.43059 7.68630 -3.135998 2.431986 0.122834
5.29409 2.55128 7.90689 -2.234649 -10.115278 3.155864
5.98059 16.75365 8.91283 2.407257 1.427921 2.447081
8.83300 2.86727 13.42400 4.019553 -0.017608 0.471559
7.18184 2.09245 10.55887 -1.129762 2.866896 -2.584932
10.41243 5.74844 13.71943 -2.991674 -0.720308 -1.064768
11.66897 3.31691 11.87501 -1.202906 3.752506 -0.903814
8.97435 4.71039 11.02073 -2.115932 -2.618488 2.857514
8.15257 0.51808 15.38310 0.554627 3.934310 0.902480
6.13556 4.84263 0.50403 2.490207 2.203545 1.332862
8.96221 7.96848 5.66773 3.732364 0.325347 1.337357
6.46090 7.75491 1.65113 -0.198628 1.243544 -3.399731
10.80304 10.47091 6.67729 -2.696280 1.702683 -2.259605
11.26764 9.37703 3.69531 1.119190 -1.144682 3.761352
8.48726 5.58344 7.81399 1.980849 15.818499 7.845626
5.79351 7.01156 7.71913 1.577136 -3.659836 0.019879
6.14776 4.99739 9.86678 4.170524 -0.085443 1.217166
9.69504 8.95309 14.20590 -0.914311 -1.366402 -2.548144
7.89396 7.69765 10.21197 -3.552017 -0.144681 -0.651023
10.88652 11.70047 12.64608 -2.838306 -0.331693 2.373162
10.60066 9.00672 11.05541 0.992343 3.914249 1.708784
7.91999 10.46612 11.86673 1.465087 -3.938529 -0.080359
8.62519 6.65834 16.34273 -2.930464 0.812666 -1.829137
5.69583 7.36165 15.61069 -2.094313 -3.098885 2.216100
6.70753 2.66616 5.42644 4.303093 -2.583283 -1.672319
5.95181 1.16065 3.01456 3.076786 -6.525256 -0.793478
8.21345 12.02955 7.52392 1.077810 3.267832 -0.844373
5.12664 13.11478 7.61402 1.520365 0.619053 -2.598373
9.08501 14.32291 13.26505 4.350819 1.397844 -1.121883
7.57140 14.23656 9.60372 -3.132622 1.636934 -1.700625
10.64595 0.23780 13.46384 -4.018002 0.189815 0.018706
10.75491 15.37812 10.78799 1.599321 1.723467 3.125442
7.80213 16.73529 11.66736 0.811648 -3.550252 -1.222771
9.77545 12.42830 15.47319 -2.096949 2.136564 -3.035337
14.90964 2.59611 5.48973 3.808182 0.308265 -0.271782
13.57819 3.44305 0.49937 -3.142894 -0.837726 1.852826
16.95324 5.11222 5.28312 -3.619069 -0.029622 -0.950166
0.10072 2.79908 3.13452 -0.188352 3.892373 0.028732
14.55322 4.96699 3.28031 -0.709492 -4.032208 -1.084225
14.97034 0.54621 8.07154 -0.823226 3.713567 -1.426285
13.04374 0.66446 10.66610 0.496382 -2.350016 -2.965387
14.62007 2.52150 13.25941 2.074475 1.740572 2.983683
13.78147 3.38598 9.24101 -2.220977 -1.819107 2.367652
14.32361 5.37183 14.80382 3.305559 0.841267 -1.136568
14.16963 5.35018 11.70733 -1.128053 -4.203286 1.322534
13.60367 0.73381 15.68666 1.405904 3.960576 0.059493
10.82452 2.62794 15.85738 0.695457 -3.248793 -1.172499
12.24409 6.00166 1.66068 4.133671 -0.832642 0.528670
16.88667 8.34661 5.73978 -4.059047 0.320755 -1.716390
14.02752 8.51421 2.47960 -3.308132 -2.511687 0.624010
16.58928 11.56784 5.45240 -3.732945 -0.954066 1.433714
16.25981 9.74053 3.08786 2.528139 1.903164 3.231470
13.95617 9.61123 5.33248 1.527041 -1.449606 -3.261229
10.73600 7.61805 8.16318 -0.462584 -3.565544 -3.676960
11.62360 5.77898 9.82066 3.129186 -2.700460 -0.031242
15.01954 8.53951 15.24314 4.067653 -1.109289 -1.491311
12.60499 9.01784 8.59113 -0.834913 0.919648 3.123467
16.92824 11.19773 15.33894 -3.845356 0.300736 -2.399490
0.84321 8.80313 13.65668 -2.180596 3.270329 -1.356940
15.21414 6.41559 0.52277 -2.768984 2.508958 -2.314050
14.83867 14.34334 5.32057 3.516924 -0.606859 0.620580
13.96741 15.20426 16.91274 -1.565887 -2.791215 1.326937
16.95650 0.05462 5.49100 -3.515426 0.035368 0.076099
0.48675 14.73578 3.40293 -0.425828 4.127238 -0.508708
14.99789 16.36385 2.84184 0.298140 -3.493012 1.001978
14.04983 11.93032 7.52189 0.582591 3.705662 0.083744
11.17325 13.55090 7.62277 0.765979 -3.927643 0.195239
11.94648 11.85316 10.14761 2.175117 -1.208764 -3.078698
16.20205 13.57585 13.32591 -1.760929 2.199606 2.854598
13.63829 14.61782 9.42475 -3.524204 -1.046251 1.172348
16.27552 16.78404 14.09097 -3.397559 0.460811 -1.024371
16.35079 15.64259 11.05765 1.873114 0.720257 3.537505
13.54050 15.31642 12.64431 2.485298 0.977040 -3.228243
14.17256 12.38953 15.48008 1.822005 3.636811 0.014376
12.03308 14.28459 14.40034 -1.340406 -3.111999 2.056730
2.77516 4.86949 2.92000 -0.091087 -2.468834 0.403349
0.64066 12.32611 1.86313 0.614728 0.710495 -0.197669
5.25418 2.12106 15.97886 0.562970 -2.306296 -0.510007
6.01858 3.94212 7.17635 -2.630105 5.507728 -0.324895
0.60350 11.31003 11.92918 3.225657 0.329967 -0.266116
4.67668 13.56064 16.07214 -0.373525 -0.396899 -0.093776
2.13760 15.33246 9.62043 -2.010794 5.204005 1.208774
8.74481 10.80452 4.57563 0.570987 -3.509012 1.618759
8.65041 2.42101 3.15282 -0.891776 -3.029894 -0.247724
7.56093 14.93590 6.50122 1.661747 -1.859104 1.305862
11.90830 0.96051 1.27586 0.613130 0.103093 -0.641945
12.56930 6.83882 4.66455 -9.094748 5.495029 -3.074029
13.56171 7.36955 10.09031 1.527671 -0.955358 -0.688435
13.63994 9.58456 11.43307 -2.860632 0.362854 -0.093467
2.01922 3.93677 15.50000 -0.711917 0.686919 0.232036
0.81225 8.56583 10.60540 0.758118 -0.015736 1.468521
8.29727 4.36790 7.21929 2.648187 -3.783711 -1.338486
6.30631 10.14462 16.65794 -2.202128 -4.035183 -1.230928
8.18231 16.17426 2.73214 -0.185837 -1.031598 -3.001992
7.96876 0.00949 4.90035 -0.724982 1.986395 2.109352
4.05645 7.05876 9.69304 -1.477376 -0.359270 -0.164538
1.29650 3.16296 11.80766 1.945671 -0.859312 -1.120388
7.42665 6.80890 13.34657 1.878539 -0.494545 1.042683
4.86214 9.23832 5.08554 -1.197841 -0.197044 0.942065
2.02815 9.37300 1.26634 -1.667270 -1.705276 0.543493
15.51035 6.31574 7.96681 0.414119 -1.163354 0.319910
1.59240 7.89381 7.67069 -0.861716 -1.174616 -0.333425
1.02078 10.77019 8.69819 -0.974000 0.866159 -1.091727
2.83945 13.68916 9.03351 2.783018 -6.905827 -3.304892
7.43265 10.75140 2.64618 -1.566025 -1.760387 -3.030740
7.04450 11.96726 0.19230 2.636108 5.542633 2.393130
9.76680 12.84076 4.73258 4.225124 5.934703 0.621266
8.09633 15.12392 16.16748 1.374807 -0.888635 0.605982
15.14435 13.10813 2.19699 0.359750 0.394221 -0.716887
5.33399 9.80970 9.84960 -0.307639 1.058737 0.777392
7.00659 12.79333 13.81636 -0.822337 -1.866133 -0.312262
12.12100 14.72947 2.61181 -0.688607 2.103281 0.805308
11.72531 1.30021 7.69720 0.702123 0.053139 -1.204967
0.10134 4.74108 13.15565 -3.154371 1.739007 1.771687
14.17343 6.67907 4.84125 14.088600 -0.708712 1.533978
15.29583 10.50406 12.57898 0.047034 0.733891 4.185438
12.78452 8.36006 16.47268 0.435221 0.496579 -0.037202
11.61984 12.89694 0.35634 0.237458 0.241313 0.553188
3.29980 5.42088 2.14992 0.439463 0.142838 -0.557307
1.68753 12.46003 2.12580 1.472403 -0.585362 -0.271923
4.61895 2.41914 16.81823 -0.164962 -0.147273 0.230614
2.22662 5.59977 3.50619 -0.361633 0.176882 0.486891
0.21467 11.68179 1.10628 0.185869 -1.171664 -1.213298
5.58147 3.02057 15.46398 0.145076 0.219784 -0.260090
6.10669 8.98326 4.67268 0.295260 0.337709 -0.570035
2.29342 10.08939 0.16956 -0.270483 0.899360 -0.072184
15.01304 7.44576 8.51016 0.385237 0.502314 -0.733624
2.43831 8.89011 7.40308 0.837299 -0.190095 0.083813
1.99602 10.45891 9.57535 0.591267 0.979229 -0.337588
3.97431 12.98809 9.15069 1.108675 -1.641392 -0.629139
6.92899 11.97842 2.88663 -0.592945 -0.024994 0.127604
7.28089 12.53695 1.36642 1.103070 2.512370 0.201100
8.50630 13.23913 4.53836 -0.213008 -0.065586 0.335777
6.99767 15.72007 15.68735 -0.338867 -0.859868 -0.440806
14.41736 12.31341 2.97468 -0.983842 0.180436 0.363895
5.90261 10.03799 8.65797 0.922457 -0.121054 -0.052436
6.91195 13.95696 13.16656 0.293160 0.542847 0.438504
11.94283 13.48386 3.05749 0.664803 -0.352905 -0.075729
10.64203 1.06546 8.44163 0.037137 -0.080469 0.869580
0.36471 5.83745 12.43305 -0.577861 0.383710 -0.219329
13.52090 5.52781 5.09717 3.895509 -2.779037 2.074114
16.00440 10.25265 11.48285 0.437128 -0.521777 0.348495
11.47558 8.12916 16.37450 -0.632742 -0.611865 0.615803
11.71172 11.56112 0.28949 0.416295 -0.345385 -0.762364
6.98377 4.07003 6.75382 -2.288071 0.188464 -0.766139
6.07676 3.76618 8.24892 1.025674 2.399188 0.858785
5.54873 3.08588 6.68359 0.008012 1.886416 -2.881835
16.92136 11.44186 12.74457 0.490348 0.994746 0.330102
1.37668 12.07665 11.98391 0.386593 0.375114 -0.047271
0.07550 11.40226 10.99043 -0.055135 0.419984 -0.430176
5.72346 13.50731 15.74899 -0.569317 0.235444 -0.023319
4.31795 14.59084 16.00428 -0.204414 0.107585 -0.100432
4.60903 13.22732 0.11241 -0.079740 0.041995 0.094667
1.48130 14.57819 9.19463 -2.518274 1.402831 0.593549
2.50727 15.98906 8.83001 0.104268 0.413845 -0.108661
2.98140 14.85497 10.11849 0.349570 2.109440 2.394496
7.85675 10.27378 4.25290 -0.127276 -1.053439 1.472878
8.47832 11.48876 5.36499 -1.134167 -1.118629 0.456282
9.16017 11.38043 3.74096 -0.298462 -1.417064 -0.152193
9.56376 2.40673 3.74667 0.060544 -0.706270 -0.934738
8.81230 1.88145 2.21956 0.775232 -0.244508 0.459443
8.38139 3.45007 2.96128 1.064483 0.114370 0.350445
6.92432 15.51972 7.14616 -1.176087 0.404415 1.126573
7.34726 14.09985 5.83461 -0.528228 -0.901911 -0.071685
6.96568 15.45536 5.75314 -0.512307 0.594796 -0.638515
12.59554 1.13308 2.11353 0.027739 -0.004818 -0.018745
10.91279 1.28339 1.54380 -0.443672 0.195566 0.135071
11.89949 16.89960 1.02774 -0.062959 -0.275024 -0.177391
13.04662 6.10193 3.99933 -3.676880 -0.481076 -2.737651
12.93738 6.72912 5.69216 -3.495172 0.799173 2.140443
11.48848 6.69422 4.65897 -1.077336 -0.623958 0.277303
14.09021 8.30313 9.95603 0.428281 -0.382420 -0.595502
12.93720 7.42882 10.97877 -0.538792 -0.521901 -0.367578
14.26850 6.55794 10.19761 0.326800 -0.367252 0.325916
13.43970 10.08749 12.39424 -1.324462 -0.270854 -0.727560
13.77978 8.53084 11.60651 0.252242 0.398829 0.939138
14.53835 9.99599 10.99483 -0.988428 -0.167005 -1.577254
2.25952 4.19494 14.46408 -0.570645 -0.234509 0.333268
2.90764 3.57310 16.00760 -0.126900 0.035061 0.048234
1.25312 3.17253 15.51734 -0.662014 0.049530 -0.168488
1.35397 7.61844 10.58775 -0.221499 -0.217758 0.045223
16.74326 8.37397 10.70035 -0.272758 -0.153878 0.018899
1.00852 9.08707 9.66521 -0.315445 -0.879760 0.403645
7.89249 5.14891 6.55008 -0.871567 -1.449637 -4.161099
7.71745 4.33147 8.14904 -0.830875 -3.330913 1.229073
9.36808 4.56697 7.42910 2.998247 -3.486277 -1.465150
5.70206 11.04705 16.43774 -0.734588 -1.850339 -0.764958
7.35776 10.35507 16.47192 0.279372 -1.717595 -0.658210
5.97233 9.33111 16.02179 -0.262607 -0.548006 -0.381936
8.71869 15.96475 1.80587 0.025639 -0.234457 -0.452377
8.64689 0.02284 3.22233 0.248265 -0.409584 -1.237106
8.23353 15.30396 3.38276 0.444625 -0.308002 -0.325487
9.02697 16.92737 4.67364 0.266706 -0.190596 0.849735
7.43309 16.14762 4.50000 -0.003227 0.537559 0.648389
7.83192 0.05858 5.97730 0.164996 0.256766 0.165809
4.83061 6.31038 9.81365 -0.218518 -0.093956 0.371243
4.46361 7.91648 9.16139 -0.343788 -0.213350 0.013747
3.68423 7.36111 10.67580 -0.014656 0.077635 0.120076
1.43056 2.09350 11.64881 0.385498 0.025197 0.003480
1.56446 3.39369 12.84546 0.461879 -0.597115 -0.514525
0.25848 3.43234 11.62407 0.306293 -0.616424 -0.670661
6.56135 6.89624 14.01162 0.561818 -0.082026 -0.185619
7.39499 7.56860 12.56157 1.062541 -0.674108 0.402903
7.43454 5.83642 12.88224 0.163257 -0.383348 -0.039544
-----------------------------------------------------------------------------------
total drift: 0.033484 0.021047 -0.066953
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.4879586386 eV
energy without entropy= -1798.4225696118 energy(sigma->0) = -1798.46616230
d Force = 0.1593237E-01[ 0.159E-01, 0.160E-01] d Energy = 0.1593487E-01-0.250E-05
d Force =-0.8734647E-01[-0.874E-01,-0.873E-01] d Ewald =-0.8734667E-01 0.195E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 45 -------------------------------------------
--------------------------------------------
Iteration 45( 1) number of electron 1312.0000267 magnetization
--------------------------------------------
Iteration 45( 2) number of electron 1312.0000266 magnetization
--------------------------------------------
Iteration 45( 3) number of electron 1312.0000267 magnetization
--------------------------------------------
Iteration 45( 4) number of electron 1312.0000267 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9772857 -503.5853430 -538.4184390 -6.1356539 -3.5388116 41.0090191
in kB -172.5046642 -164.2241035 -175.5835166 -2.0008967 -1.1540411 13.3734420
external PRESSURE = -170.7707614 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.77 kB
total pressure = -168.00 kB
Total+kin. -169.599 -161.606 -172.806 -2.155 -0.987 13.306
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12326 1.34561 16.78384 0.212563 -0.745483 0.047151
4.13990 1.63374 6.54784 -2.362436 -0.989836 -1.509476
1.38193 3.74976 1.97388 -1.249334 -0.294595 -0.764684
4.15986 4.05719 4.13904 0.771599 0.489202 1.239378
1.77560 1.76749 8.61311 0.020857 0.973412 0.082049
4.09344 1.03231 14.66286 -0.992976 -0.754682 -1.364840
2.40343 4.13351 10.64722 0.661206 0.777567 -1.499712
4.58341 3.98314 13.03720 0.223792 -0.097893 -0.464767
1.39519 5.48076 16.38336 -1.155074 1.148115 0.823766
4.99425 5.44741 6.84680 -2.377686 1.237329 -1.045137
0.97999 10.59648 2.66118 -0.670973 -0.157699 2.129845
3.99294 10.73246 3.83768 -1.087731 1.031775 -1.755900
2.62937 6.34356 8.69278 0.748296 -2.227389 -0.143361
3.99740 6.59430 15.27551 -0.726241 0.453310 0.570790
1.40297 9.62127 12.04799 1.040609 -0.702162 1.680617
4.21218 9.19615 13.33756 -0.213873 0.309182 -0.458655
1.24487 13.26430 0.27504 -0.167894 1.150096 -0.981775
4.00667 13.25974 5.88508 -1.339303 -0.475284 -0.257645
1.52893 15.85483 2.12806 -0.354513 0.250481 -0.152113
4.10950 16.17586 4.30137 -0.382724 0.034213 -0.356091
1.48622 12.63321 7.77879 -0.664709 -0.338534 -3.390145
3.62778 12.44457 15.00110 -1.454164 -0.705344 -1.267927
1.20327 16.34127 10.87276 -2.644006 2.408119 2.590270
3.83980 15.29105 12.83170 -0.710550 -0.080744 0.280135
6.88252 1.21132 16.74595 0.771981 -0.815718 0.227467
8.16572 2.78777 6.40987 1.628344 -4.987539 -1.737526
7.01170 3.81427 2.00601 -0.843141 0.428720 -1.146891
10.06140 4.15634 4.24910 0.525683 -0.140131 -0.445621
6.65375 1.48814 8.77047 1.002324 -1.326637 1.495418
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7.71734 4.33106 8.14899 -0.827905 -3.327827 1.227490
9.36851 4.56701 7.42892 2.987754 -3.484921 -1.466000
5.70168 11.04711 16.43752 -0.726960 -1.857688 -0.761728
7.35773 10.35508 16.47173 0.278462 -1.717564 -0.658251
5.97221 9.33094 16.02209 -0.262752 -0.549092 -0.383263
8.71876 15.96483 1.80591 0.025278 -0.234796 -0.452689
8.64708 0.02276 3.22226 0.248337 -0.407311 -1.234885
8.23347 15.30405 3.38268 0.444985 -0.309810 -0.324320
9.02686 16.92732 4.67384 0.270936 -0.191571 0.848224
7.43292 16.14758 4.49994 -0.001682 0.539266 0.649456
7.83178 0.05855 5.97726 0.164686 0.256657 0.168707
4.83059 6.31048 9.81366 -0.215385 -0.097554 0.371839
4.46360 7.91629 9.16115 -0.343950 -0.212636 0.015244
3.68413 7.36099 10.67586 -0.013690 0.078442 0.119067
1.43050 2.09346 11.64897 0.385101 0.026030 0.002150
1.56484 3.39347 12.84551 0.459512 -0.595794 -0.517229
0.25863 3.43251 11.62407 0.304952 -0.616237 -0.670307
6.56134 6.89627 14.01189 0.563990 -0.081346 -0.189360
7.39532 7.56833 12.56123 1.060563 -0.675171 0.405960
7.43445 5.83662 12.88236 0.163107 -0.392887 -0.042932
-----------------------------------------------------------------------------------
total drift: 0.034561 0.022102 -0.064316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.5042620965 eV
energy without entropy= -1798.4382825859 energy(sigma->0) = -1798.48226893
d Force = 0.1629737E-01[ 0.163E-01, 0.163E-01] d Energy = 0.1630346E-01-0.609E-05
d Force =-0.8654703E-01[-0.866E-01,-0.865E-01] d Ewald =-0.8654684E-01-0.188E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 46 -------------------------------------------
--------------------------------------------
Iteration 46( 1) number of electron 1312.0000266 magnetization
--------------------------------------------
Iteration 46( 2) number of electron 1312.0000266 magnetization
--------------------------------------------
Iteration 46( 3) number of electron 1312.0000266 magnetization
--------------------------------------------
Iteration 46( 4) number of electron 1312.0000266 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9685880 -503.5816831 -538.4322531 -6.1292823 -3.5354546 40.9787488
in kB -172.5018278 -164.2229099 -175.5880215 -1.9988189 -1.1529463 13.3635706
external PRESSURE = -170.7709197 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.77 kB
total pressure = -168.00 kB
Total+kin. -169.593 -161.599 -172.809 -2.155 -0.985 13.297
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12328 1.34554 16.78385 0.212464 -0.744795 0.047192
4.13986 1.63373 6.54786 -2.361642 -0.989450 -1.508780
1.38189 3.74973 1.97388 -1.248630 -0.294650 -0.764168
4.15984 4.05720 4.13901 0.772410 0.489393 1.240226
1.77560 1.76749 8.61316 0.019650 0.973357 0.081582
4.09340 1.03230 14.66287 -0.992726 -0.754858 -1.364842
2.40343 4.13346 10.64721 0.662031 0.779130 -1.501163
4.58335 3.98315 13.03715 0.224336 -0.097417 -0.464363
1.39521 5.48075 16.38340 -1.155358 1.147686 0.822365
4.99427 5.44738 6.84676 -2.378866 1.238799 -1.045652
0.97998 10.59650 2.66118 -0.670831 -0.157197 2.130817
3.99296 10.73248 3.83769 -1.088208 1.031753 -1.756910
2.62939 6.34362 8.69278 0.748232 -2.229263 -0.143049
3.99741 6.59433 15.27550 -0.726216 0.452326 0.570325
1.40292 9.62124 12.04794 1.041861 -0.702286 1.681568
4.21219 9.19611 13.33760 -0.214313 0.309500 -0.460134
1.24484 13.26429 0.27503 -0.168331 1.150953 -0.982614
4.00671 13.25973 5.88505 -1.339784 -0.475294 -0.257241
1.52890 15.85483 2.12803 -0.354365 0.250030 -0.151475
4.10943 16.17584 4.30136 -0.382611 0.034860 -0.356192
1.48625 12.63321 7.77875 -0.664383 -0.338263 -3.389119
3.62784 12.44461 15.00111 -1.455151 -0.706399 -1.269055
1.20330 16.34126 10.87275 -2.645769 2.408915 2.589842
3.83974 15.29111 12.83173 -0.710107 -0.081248 0.279809
6.88246 1.21133 16.74596 0.772070 -0.815995 0.226989
8.16572 2.78776 6.40983 1.629944 -4.987128 -1.734583
7.01170 3.81424 2.00599 -0.841414 0.428515 -1.145626
10.06136 4.15634 4.24908 0.525806 -0.139983 -0.444834
6.65369 1.48813 8.77051 1.003354 -1.326013 1.493916
9.64565 1.55691 14.56501 0.101893 0.169039 -0.430101
7.19047 3.98422 11.03331 0.145087 -0.601588 0.456019
9.97480 4.17299 12.52966 0.331659 0.318214 0.169094
6.73046 6.66224 0.02231 0.718332 -0.229545 0.575763
9.77739 6.67107 6.79602 2.090994 3.103710 -0.332154
6.05972 9.65074 1.45368 -2.307180 -1.683261 0.438609
10.02361 9.58449 5.20356 0.909187 -0.439968 0.574985
7.09451 6.38477 8.92096 -1.930409 1.765772 1.603930
8.99339 7.03231 14.35401 1.955252 -0.038557 0.719657
6.78075 9.00842 11.19402 2.260072 0.044330 0.552931
9.73824 10.00388 12.45964 0.194843 -0.324544 -0.569785
8.04805 13.04956 15.66349 2.336245 0.866142 -0.731812
10.01646 12.21408 6.75593 0.530139 -0.217848 3.071425
6.38012 16.55809 2.34513 -1.670449 0.344249 -1.282690
7.27929 1.58399 4.11614 -2.038379 0.206016 0.093256
7.09728 13.61973 7.76449 0.350047 -1.858181 1.886750
10.46191 13.16780 13.94429 0.158184 -0.200689 0.153612
6.57531 15.69083 10.38999 0.692279 -0.865692 -0.580586
9.59610 15.92339 12.30463 0.371193 -0.362531 -0.008578
12.48541 1.94901 16.78464 0.792833 1.031752 -1.353663
16.02189 1.43995 6.61915 0.311357 -0.062034 0.279510
12.97525 4.37161 2.17401 -0.655677 -0.488951 -1.648378
15.86417 3.84017 4.27150 1.252500 -0.251536 0.281454
13.43676 1.47339 8.95373 1.430367 0.189984 2.369049
15.24577 1.38222 14.76432 -0.665272 -0.606535 0.048831
12.79729 4.41944 10.67463 -0.599568 0.482717 -0.196115
14.98748 4.45938 13.25724 -2.465834 0.696153 0.159919
13.58442 7.25957 1.11354 0.724158 -0.909407 1.188115
15.95355 6.64469 5.90492 4.257925 0.609225 0.220032
12.95507 8.57571 4.05224 0.178229 4.403323 -2.273498
15.87034 9.80691 4.92673 0.710221 -0.367299 -0.907097
12.47560 7.05107 8.59933 -4.162367 2.323822 2.344263
15.50960 6.68228 15.65562 -0.376339 -0.358959 0.141911
12.18871 9.87407 10.27122 -2.357942 0.415515 -2.899942
16.30965 9.70999 14.27283 2.246364 -1.351316 2.331789
13.00869 13.74342 15.99313 1.356077 0.143413 -1.321736
15.55872 12.87313 6.47738 0.179502 0.579009 -0.085831
14.09790 14.92622 1.84419 0.422324 0.827902 -0.646062
16.05031 15.64164 4.31214 0.072307 -0.243096 -1.040313
12.71684 12.95730 8.66988 -0.804907 0.008685 0.420978
15.96386 12.85999 15.13355 0.174367 -0.342980 0.207410
12.74099 15.72523 10.85501 0.397932 0.521408 0.208751
15.55612 15.38842 12.82041 0.340382 -0.119091 -0.942494
0.33801 16.97257 1.02151 3.857704 0.457914 -0.120601
3.19124 2.99561 5.50814 3.822429 -1.072631 -0.588749
2.26758 2.50973 0.80221 -4.069565 -0.340683 0.852904
4.97429 5.58559 4.98460 -1.447506 -2.736635 2.063212
5.56905 2.97946 3.19144 -1.219285 7.282277 -0.519348
2.81642 0.57604 7.54505 0.177755 4.111917 0.356660
0.40293 2.60349 7.46973 0.037524 -3.918215 0.583379
0.92223 1.10424 10.22137 2.031225 -2.550545 -2.785259
3.98506 2.09361 12.97712 1.363770 1.937678 3.178962
3.04308 3.05637 9.23405 -3.845851 -0.944834 1.419775
4.06634 4.67852 14.77901 3.108940 3.347765 -3.381092
6.49906 4.10846 12.84612 -2.880861 -0.751672 -3.220213
3.81041 4.98041 11.62347 -0.770066 -3.902382 1.421688
2.18708 0.49961 15.28966 1.341111 2.527201 1.926307
16.53244 2.37374 15.99427 0.206946 -3.951045 -0.864272
0.41901 4.96724 0.90795 3.915854 -1.188691 -0.728198
4.82058 12.46675 4.29954 -3.023516 -1.154572 2.246033
4.25240 10.16802 1.98521 3.618044 0.768963 2.680832
2.09048 10.81347 4.21042 1.880380 -0.925529 -3.882477
3.25276 5.10627 7.45373 2.500880 3.299482 0.849285
1.46274 5.48510 9.85432 3.733323 -1.012625 -0.730654
3.09714 7.77769 14.06815 4.655463 -0.003305 1.134646
4.72025 10.70701 14.65123 -3.466165 -0.093618 -2.361007
5.84240 8.25823 12.70334 -3.499212 4.887240 -2.026880
3.28412 9.88773 11.90783 -1.472142 -2.090365 3.563415
2.91113 6.55641 16.80597 -0.220131 -1.733024 -3.881930
0.31148 6.41713 15.15534 -1.765887 -0.559546 4.553532
3.33473 15.05249 5.61041 3.147438 -1.127940 -2.291310
2.44673 14.65675 0.89758 -3.882236 -0.259021 1.301326
5.14340 0.53109 5.29185 -4.354197 -0.996208 1.252443
5.27785 15.27774 3.15511 -0.453056 3.861183 1.070859
2.75156 0.02025 3.16325 0.406764 -3.877656 0.258015
2.36427 12.28144 6.13087 1.957219 2.996756 2.825634
16.84264 13.65145 7.62861 1.076652 -3.332422 -1.799113
3.09702 13.44690 13.37572 2.174077 1.381817 1.675718
4.92084 16.27438 14.18041 -3.677324 1.334837 -1.795262
4.85873 14.87218 11.13624 1.000603 2.152988 1.791162
2.21543 16.42544 12.54414 1.322344 -2.329505 -2.604026
2.05454 11.95514 16.03955 2.233780 3.622415 0.381881
16.70064 14.04176 16.42614 1.638414 -3.957035 -1.207699
6.17075 16.62719 0.52545 1.196218 3.174642 1.954169
9.56857 2.59787 5.25483 -0.752658 2.942787 4.447300
7.90463 2.31101 1.10089 -5.089454 0.366660 -4.325475
10.91131 5.49906 5.58360 -3.821939 -0.952722 0.437712
11.54500 3.33329 3.09763 0.826800 3.610124 0.257327
8.43239 4.95520 3.11988 0.218837 0.193581 0.252477
8.18256 1.43067 7.68646 -3.138423 2.432727 0.120588
5.29414 2.55120 7.90692 -2.233417 -10.116852 3.153830
5.98064 16.75389 8.91274 2.406813 1.426003 2.448786
8.83293 2.86733 13.42409 4.020216 -0.018080 0.472708
7.18181 2.09245 10.55891 -1.130889 2.867426 -2.584968
10.41246 5.74848 13.71944 -2.991611 -0.721718 -1.065305
11.66903 3.31692 11.87502 -1.204077 3.753386 -0.901894
8.97435 4.71033 11.02065 -2.116390 -2.617612 2.858481
8.15264 0.51813 15.38309 0.555534 3.934442 0.902451
6.13557 4.84257 0.50405 2.490205 2.202382 1.332981
8.96207 7.96839 5.66774 3.732862 0.325123 1.340217
6.46093 7.75496 1.65116 -0.201326 1.242515 -3.399972
10.80304 10.47093 6.67720 -2.695731 1.702635 -2.256782
11.26761 9.37704 3.69516 1.120886 -1.143615 3.766178
8.48709 5.58339 7.81404 1.976807 15.804698 7.842842
5.79347 7.01149 7.71917 1.577644 -3.658282 0.020332
6.14761 4.99743 9.86686 4.171878 -0.085272 1.217032
9.69503 8.95304 14.20600 -0.914897 -1.366561 -2.551503
7.89398 7.69770 10.21202 -3.552201 -0.144154 -0.651325
10.88664 11.70048 12.64609 -2.838522 -0.331468 2.372027
10.60062 9.00674 11.05534 0.992259 3.914250 1.709025
7.91996 10.46608 11.86660 1.464790 -3.938364 -0.081383
8.62529 6.65828 16.34265 -2.931567 0.810783 -1.831511
5.69585 7.36161 15.61060 -2.095725 -3.098306 2.215938
6.70761 2.66621 5.42651 4.301889 -2.584800 -1.675331
5.95191 1.16050 3.01444 3.076944 -6.521557 -0.792425
8.21354 12.02937 7.52382 1.077942 3.268142 -0.842588
5.12658 13.11479 7.61400 1.520297 0.618077 -2.597125
9.08500 14.32308 13.26506 4.349946 1.397328 -1.121927
7.57143 14.23649 9.60392 -3.133157 1.637012 -1.701489
10.64597 0.23784 13.46377 -4.018469 0.190853 0.020591
10.75492 15.37800 10.78815 1.598058 1.722687 3.125868
7.80209 16.73525 11.66737 0.810677 -3.550051 -1.222810
9.77534 12.42837 15.47310 -2.095745 2.137053 -3.035285
14.90975 2.59605 5.48970 3.808222 0.309449 -0.273262
13.57816 3.44295 0.49927 -3.143898 -0.839897 1.851913
16.95325 5.11215 5.28318 -3.616847 -0.032372 -0.950869
0.10090 2.79896 3.13467 -0.189113 3.892949 0.026971
14.55322 4.96684 3.28027 -0.709303 -4.031407 -1.082540
14.97034 0.54609 8.07144 -0.820305 3.713827 -1.427337
13.04371 0.66442 10.66606 0.496968 -2.351463 -2.963341
14.62010 2.52153 13.25960 2.073920 1.739558 2.983797
13.78134 3.38606 9.24085 -2.219337 -1.816107 2.369468
14.32370 5.37180 14.80391 3.304943 0.840355 -1.138014
14.16970 5.35026 11.70729 -1.128147 -4.203103 1.323904
13.60350 0.73397 15.68666 1.404576 3.959961 0.060918
10.82456 2.62792 15.85749 0.696492 -3.248831 -1.171038
12.24403 6.00171 1.66075 4.135028 -0.836930 0.529233
16.88664 8.34650 5.73981 -4.058360 0.322665 -1.716264
14.02744 8.51441 2.47966 -3.306273 -2.512589 0.625225
16.58919 11.56798 5.45237 -3.732922 -0.954901 1.434217
16.25972 9.74054 3.08794 2.528272 1.902621 3.232215
13.95621 9.61112 5.33253 1.527297 -1.446914 -3.259696
10.73593 7.61803 8.16322 -0.464057 -3.564739 -3.677073
11.62360 5.77889 9.82066 3.129182 -2.698560 -0.030402
15.01963 8.53956 15.24316 4.068303 -1.109550 -1.492733
12.60500 9.01785 8.59108 -0.833974 0.918513 3.123753
16.92818 11.19776 15.33898 -3.845162 0.300951 -2.400481
0.84328 8.80309 13.65664 -2.180526 3.270798 -1.357726
15.21404 6.41559 0.52268 -2.766246 2.507758 -2.312467
14.83867 14.34328 5.32057 3.516794 -0.606897 0.619635
13.96739 15.20422 16.91295 -1.565190 -2.789166 1.327461
16.95650 0.05464 5.49100 -3.515294 0.034476 0.074844
0.48674 14.73589 3.40301 -0.426867 4.126675 -0.508703
14.99796 16.36372 2.84176 0.295887 -3.492373 1.001210
14.04972 11.93040 7.52193 0.582568 3.704557 0.083339
11.17324 13.55087 7.62272 0.765120 -3.929366 0.195352
11.94663 11.85324 10.14772 2.174229 -1.209976 -3.079456
16.20208 13.57593 13.32598 -1.761384 2.199338 2.854371
13.63819 14.61780 9.42467 -3.523949 -1.048509 1.172397
16.27543 16.78409 14.09084 -3.397797 0.461295 -1.022754
16.35072 15.64274 11.05761 1.874622 0.719279 3.538114
13.54048 15.31654 12.64422 2.486128 0.975960 -3.226838
14.17252 12.38954 15.48011 1.822069 3.637794 0.014192
12.03302 14.28460 14.40033 -1.339731 -3.111292 2.056409
2.77527 4.86946 2.92004 -0.094556 -2.474829 0.403001
0.64089 12.32615 1.86313 0.611575 0.711753 -0.194886
5.25421 2.12100 15.97887 0.556834 -2.307357 -0.503196
6.01865 3.94238 7.17623 -2.632726 5.502234 -0.329731
0.60361 11.31006 11.92918 3.244208 0.326341 -0.275968
4.67659 13.56062 16.07196 -0.363193 -0.389666 -0.089945
2.13758 15.33255 9.62047 -1.995937 5.196544 1.197131
8.74489 10.80438 4.57571 0.577777 -3.512874 1.602506
8.65049 2.42090 3.15268 -0.884727 -3.034351 -0.247569
7.56094 14.93582 6.50117 1.667944 -1.869934 1.291396
11.90837 0.96053 1.27584 0.631626 0.098851 -0.639436
12.56911 6.83865 4.66448 -9.100338 5.487532 -3.070970
13.56172 7.36952 10.09043 1.508365 -0.958577 -0.687976
13.63994 9.58449 11.43301 -2.872084 0.379700 -0.075268
2.01921 3.93672 15.49985 -0.710877 0.697459 0.230866
0.81215 8.56584 10.60545 0.762839 -0.017371 1.459500
8.29736 4.36790 7.21931 2.659187 -3.771508 -1.339332
6.30638 10.14450 16.65793 -2.215982 -4.016157 -1.231026
8.18231 16.17440 2.73216 -0.184264 -1.033322 -3.007080
7.96877 0.00925 4.90049 -0.737150 1.988368 2.101107
4.05655 7.05868 9.69316 -1.485516 -0.352827 -0.166844
1.29667 3.16307 11.80754 1.948890 -0.863007 -1.110112
7.42651 6.80878 13.34660 1.875598 -0.472303 1.048116
4.86227 9.23833 5.08542 -1.205797 -0.195755 0.946169
2.02823 9.37295 1.26649 -1.668370 -1.704977 0.543957
15.51029 6.31568 7.96684 0.409849 -1.151261 0.324388
1.59240 7.89382 7.67068 -0.863246 -1.176784 -0.332575
1.02073 10.77016 8.69814 -0.964571 0.865033 -1.083624
2.83957 13.68915 9.03347 2.773859 -6.883862 -3.297489
7.43266 10.75146 2.64620 -1.570536 -1.749938 -3.027209
7.04450 11.96729 0.19225 2.630365 5.534641 2.380674
9.76682 12.84074 4.73264 4.228993 5.935969 0.623133
8.09629 15.12400 16.16749 1.375871 -0.889664 0.606023
15.14429 13.10813 2.19683 0.367919 0.401990 -0.724875
5.33389 9.80967 9.84965 -0.306414 1.058917 0.775559
7.00668 12.79329 13.81643 -0.821726 -1.873097 -0.310372
12.12095 14.72950 2.61174 -0.687458 2.105814 0.805302
11.72531 1.30032 7.69718 0.706327 0.055403 -1.208457
0.10133 4.74117 13.15570 -3.152603 1.735456 1.771218
14.17349 6.67903 4.84128 14.094005 -0.699849 1.540616
15.29594 10.50407 12.57901 0.040044 0.737754 4.192330
12.78455 8.35998 16.47270 0.447797 0.497739 -0.036985
11.61993 12.89698 0.35631 0.237574 0.242112 0.551948
3.29920 5.42119 2.15000 0.444706 0.145179 -0.562397
1.68767 12.46000 2.12557 1.477592 -0.585689 -0.270410
4.61896 2.41892 16.81858 -0.161033 -0.148438 0.224406
2.22655 5.59954 3.50597 -0.365238 0.180724 0.492118
0.21568 11.68143 1.10641 0.183959 -1.175443 -1.218950
5.58128 3.02043 15.46395 0.146163 0.223204 -0.260945
6.10643 8.98323 4.67247 0.303219 0.336156 -0.572992
2.29304 10.08956 0.16980 -0.269923 0.899256 -0.073587
15.01310 7.44623 8.51048 0.389824 0.491084 -0.738472
2.43827 8.89001 7.40315 0.839163 -0.187509 0.083166
1.99661 10.45907 9.57536 0.582128 0.980653 -0.344627
3.97444 12.98784 9.15040 1.110826 -1.636806 -0.625683
6.92897 11.97896 2.88640 -0.589882 -0.033758 0.125966
7.28070 12.53684 1.36595 1.105346 2.516894 0.211302
8.50644 13.23905 4.53824 -0.215774 -0.064826 0.335429
6.99745 15.71966 15.68736 -0.339723 -0.858228 -0.440816
14.41791 12.31341 2.97422 -0.992040 0.172503 0.372347
5.90234 10.03807 8.65789 0.922167 -0.121328 -0.051380
6.91120 13.95639 13.16629 0.293287 0.549231 0.435872
11.94285 13.48398 3.05735 0.664087 -0.355642 -0.074438
10.64215 1.06483 8.44132 0.034799 -0.081400 0.871730
0.36417 5.83755 12.43303 -0.577153 0.385061 -0.220401
13.52090 5.52797 5.09743 3.895868 -2.777123 2.076904
16.00438 10.25287 11.48330 0.442667 -0.524579 0.338093
11.47610 8.12871 16.37415 -0.641909 -0.614176 0.614720
11.71215 11.56124 0.28931 0.416504 -0.344933 -0.762174
6.98368 4.06985 6.75337 -2.286426 0.191100 -0.764013
6.07598 3.76646 8.24876 1.026765 2.398942 0.860537
5.54877 3.08610 6.68336 0.007704 1.888676 -2.876130
16.92248 11.44214 12.74436 0.471757 0.996748 0.350805
1.37692 12.07655 11.98369 0.387948 0.375025 -0.047567
0.07548 11.40261 10.99094 -0.060269 0.420325 -0.440512
5.72384 13.50743 15.74900 -0.581657 0.236742 -0.020961
4.31764 14.59104 16.00481 -0.201434 0.100105 -0.101323
4.60909 13.22699 0.11227 -0.079719 0.042643 0.091684
1.48156 14.57834 9.19452 -2.525373 1.396346 0.588799
2.50748 15.98946 8.83016 0.102434 0.410384 -0.106605
2.98143 14.85553 10.11894 0.355150 2.100376 2.392004
7.85674 10.27402 4.25322 -0.130121 -1.056498 1.469891
8.47845 11.48846 5.36444 -1.137644 -1.106186 0.471849
9.16033 11.38082 3.74115 -0.301006 -1.423850 -0.149219
9.56382 2.40654 3.74692 0.056692 -0.709238 -0.936807
8.81229 1.88090 2.21937 0.774308 -0.238008 0.465599
8.38207 3.45028 2.96192 1.058551 0.115057 0.344152
6.92460 15.51940 7.14579 -1.185079 0.414160 1.137739
7.34737 14.09943 5.83479 -0.526787 -0.898443 -0.070300
6.96559 15.45530 5.75300 -0.510983 0.591320 -0.636807
12.59599 1.13305 2.11361 0.020273 -0.006443 -0.025688
10.91329 1.28371 1.54331 -0.456637 0.198563 0.141019
11.89951 16.89960 1.02766 -0.063789 -0.273592 -0.176731
13.04679 6.10152 3.99921 -3.679626 -0.472865 -2.729840
12.93713 6.72955 5.69231 -3.497427 0.800914 2.127648
11.48816 6.69424 4.65925 -1.069336 -0.622323 0.271357
14.08995 8.30274 9.95621 0.435918 -0.369389 -0.597174
12.93697 7.42888 10.97874 -0.537745 -0.521091 -0.367897
14.26803 6.55798 10.19782 0.334737 -0.375218 0.326577
13.43933 10.08769 12.39462 -1.319461 -0.277289 -0.740553
13.78026 8.53135 11.60673 0.252174 0.382038 0.940571
14.53799 9.99598 10.99505 -0.976878 -0.160527 -1.582547
2.25940 4.19530 14.46394 -0.570052 -0.236051 0.335463
2.90739 3.57333 16.00775 -0.121461 0.032766 0.048704
1.25334 3.17263 15.51725 -0.668183 0.043465 -0.168875
1.35419 7.61857 10.58698 -0.223614 -0.216388 0.048961
16.74322 8.37372 10.70013 -0.273798 -0.154118 0.019024
1.00870 9.08695 9.66507 -0.317886 -0.879032 0.407896
7.89208 5.14887 6.54970 -0.865788 -1.454665 -4.150880
7.71724 4.33065 8.14893 -0.824803 -3.324630 1.225852
9.36894 4.56704 7.42874 2.977257 -3.483626 -1.466806
5.70130 11.04718 16.43729 -0.719692 -1.864921 -0.758478
7.35770 10.35509 16.47154 0.278214 -1.717505 -0.658391
5.97210 9.33078 16.02238 -0.262698 -0.550306 -0.384964
8.71883 15.96491 1.80595 0.024943 -0.235188 -0.452794
8.64727 0.02267 3.22219 0.248467 -0.405106 -1.232632
8.23341 15.30413 3.38260 0.445434 -0.311585 -0.323230
9.02676 16.92726 4.67403 0.275113 -0.192528 0.846591
7.43275 16.14753 4.49987 -0.000391 0.540680 0.650392
7.83165 0.05852 5.97721 0.164336 0.256506 0.171876
4.83058 6.31058 9.81367 -0.212228 -0.101179 0.372438
4.46358 7.91609 9.16090 -0.344071 -0.211878 0.016780
3.68404 7.36086 10.67591 -0.012721 0.079245 0.118096
1.43043 2.09343 11.64914 0.384593 0.027013 0.000856
1.56521 3.39325 12.84555 0.457276 -0.594354 -0.519787
0.25878 3.43267 11.62407 0.303102 -0.615900 -0.670016
6.56133 6.89631 14.01216 0.566036 -0.080671 -0.192981
7.39566 7.56807 12.56088 1.058615 -0.676023 0.408886
7.43437 5.83682 12.88248 0.162931 -0.402594 -0.046392
-----------------------------------------------------------------------------------
total drift: 0.035205 0.022553 -0.066740
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.5209189599 eV
energy without entropy= -1798.4555346761 energy(sigma->0) = -1798.49912420
d Force = 0.1665941E-01[ 0.166E-01, 0.167E-01] d Energy = 0.1665686E-01 0.254E-05
d Force =-0.8574749E-01[-0.858E-01,-0.857E-01] d Ewald =-0.8574809E-01 0.600E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 47 -------------------------------------------
--------------------------------------------
Iteration 47( 1) number of electron 1312.0000265 magnetization
--------------------------------------------
Iteration 47( 2) number of electron 1312.0000264 magnetization
--------------------------------------------
Iteration 47( 3) number of electron 1312.0000265 magnetization
--------------------------------------------
Iteration 47( 4) number of electron 1312.0000265 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.8984766 -503.5261068 -538.3926017 -6.1269252 -3.5266108 40.9815440
in kB -172.4789638 -164.2047859 -175.5750908 -1.9980502 -1.1500623 13.3644821
external PRESSURE = -170.7529468 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.77 kB
total pressure = -167.98 kB
Total+kin. -169.567 -161.575 -172.793 -2.156 -0.982 13.299
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12329 1.34548 16.78387 0.212075 -0.744224 0.047264
4.13983 1.63373 6.54788 -2.360683 -0.988850 -1.507857
1.38185 3.74971 1.97388 -1.247967 -0.294670 -0.763430
4.15981 4.05720 4.13897 0.774045 0.488751 1.240468
1.77560 1.76749 8.61321 0.018885 0.973537 0.081227
4.09335 1.03229 14.66288 -0.992144 -0.754914 -1.364980
2.40344 4.13341 10.64721 0.662885 0.780747 -1.502531
4.58329 3.98317 13.03710 0.224793 -0.096892 -0.464225
1.39522 5.48073 16.38344 -1.155559 1.147372 0.820913
4.99430 5.44735 6.84672 -2.380048 1.240261 -1.045608
0.97997 10.59652 2.66117 -0.671447 -0.156721 2.131906
3.99298 10.73249 3.83770 -1.088897 1.031799 -1.757680
2.62941 6.34367 8.69279 0.748506 -2.231079 -0.142585
3.99743 6.59435 15.27549 -0.726549 0.451349 0.569409
1.40286 9.62121 12.04790 1.043334 -0.701982 1.682071
4.21220 9.19608 13.33763 -0.214425 0.309863 -0.462233
1.24481 13.26428 0.27502 -0.169429 1.152204 -0.984244
4.00674 13.25972 5.88502 -1.340474 -0.475093 -0.256062
1.52887 15.85483 2.12800 -0.355241 0.249280 -0.150016
4.10935 16.17581 4.30136 -0.382398 0.035673 -0.356573
1.48627 12.63321 7.77872 -0.664987 -0.337846 -3.387733
3.62789 12.44464 15.00111 -1.455874 -0.707799 -1.270584
1.20333 16.34125 10.87275 -2.647010 2.409527 2.589691
3.83969 15.29116 12.83175 -0.709469 -0.081962 0.279402
6.88240 1.21135 16.74597 0.772956 -0.816598 0.226799
8.16572 2.78775 6.40979 1.631926 -4.986664 -1.732644
7.01170 3.81421 2.00597 -0.839992 0.428644 -1.144473
10.06132 4.15634 4.24906 0.526447 -0.139379 -0.445069
6.65364 1.48812 8.77055 1.003395 -1.325156 1.492483
9.64562 1.55695 14.56500 0.101909 0.168408 -0.429730
7.19046 3.98423 11.03332 0.144500 -0.601614 0.456083
9.97484 4.17299 12.52965 0.331476 0.318782 0.169262
6.73046 6.66225 0.02231 0.718729 -0.230538 0.575439
9.77737 6.67110 6.79602 2.089620 3.101732 -0.331649
6.05971 9.65073 1.45372 -2.305134 -1.682226 0.437558
10.02359 9.58449 5.20362 0.910644 -0.440028 0.573389
7.09451 6.38477 8.92102 -1.930551 1.764485 1.602761
8.99333 7.03230 14.35404 1.955865 -0.037421 0.719962
6.78075 9.00840 11.19400 2.259125 0.045731 0.553409
9.73827 10.00384 12.45959 0.194623 -0.322851 -0.568750
8.04805 13.04955 15.66354 2.340076 0.866584 -0.733646
10.01646 12.21410 6.75602 0.529461 -0.217096 3.069162
6.38010 16.55809 2.34514 -1.668911 0.344979 -1.282848
7.27931 1.58401 4.11615 -2.037649 0.203774 0.093099
7.09725 13.61967 7.76450 0.350135 -1.857930 1.886751
10.46195 13.16785 13.94423 0.160790 -0.200610 0.158136
6.57535 15.69087 10.38998 0.692384 -0.866038 -0.579542
9.59607 15.92336 12.30466 0.371421 -0.364226 -0.007618
12.48541 1.94901 16.78461 0.793095 1.030282 -1.352330
16.02192 1.43993 6.61912 0.310958 -0.063381 0.279419
12.97522 4.37159 2.17399 -0.656680 -0.488979 -1.648205
15.86416 3.84016 4.27152 1.251172 -0.253637 0.281455
13.43678 1.47337 8.95369 1.428971 0.189798 2.367760
15.24577 1.38221 14.76428 -0.665935 -0.606710 0.049048
12.79729 4.41949 10.67462 -0.599290 0.481752 -0.197498
14.98747 4.45935 13.25725 -2.464333 0.696813 0.160299
13.58448 7.25960 1.11356 0.722517 -0.908483 1.186564
15.95357 6.64474 5.90495 4.262162 0.612568 0.227718
12.95508 8.57574 4.05231 0.173607 4.407744 -2.279427
15.87039 9.80687 4.92675 0.709571 -0.366012 -0.907750
12.47555 7.05110 8.59931 -4.161062 2.324402 2.346505
15.50963 6.68229 15.65559 -0.377108 -0.358141 0.142680
12.18871 9.87409 10.27121 -2.357174 0.413764 -2.899073
16.30969 9.70998 14.27279 2.245611 -1.349363 2.331105
13.00870 13.74340 15.99311 1.351480 0.141191 -1.314993
15.55872 12.87310 6.47737 0.178930 0.581668 -0.087307
14.09793 14.92620 1.84417 0.414432 0.826993 -0.644844
16.05033 15.64163 4.31218 0.068533 -0.242730 -1.043364
12.71681 12.95731 8.66991 -0.803903 0.009188 0.420087
15.96383 12.85997 15.13354 0.170462 -0.343669 0.209337
12.74101 15.72522 10.85500 0.397802 0.522175 0.209333
15.55612 15.38843 12.82043 0.340320 -0.119743 -0.942573
0.33799 16.97257 1.02155 3.858290 0.458181 -0.121284
3.19127 2.99566 5.50818 3.822284 -1.073043 -0.588890
2.26753 2.50972 0.80215 -4.069518 -0.341092 0.852816
4.97429 5.58552 4.98461 -1.447626 -2.736139 2.062196
5.56898 2.97949 3.19149 -1.221199 7.282118 -0.517548
2.81643 0.57604 7.54504 0.178230 4.112196 0.356434
0.40293 2.60344 7.46979 0.037965 -3.918128 0.583230
0.92218 1.10422 10.22138 2.031893 -2.550826 -2.785204
3.98506 2.09360 12.97713 1.363518 1.937676 3.179059
3.04308 3.05636 9.23407 -3.845825 -0.945053 1.419584
4.06632 4.67861 14.77902 3.108743 3.347846 -3.380770
6.49902 4.10846 12.84611 -2.880733 -0.751710 -3.220448
3.81036 4.98044 11.62350 -0.769653 -3.902864 1.421733
2.18711 0.49958 15.28963 1.341303 2.527258 1.926429
16.53252 2.37374 15.99424 0.206757 -3.951366 -0.863923
0.41904 4.96725 0.90797 3.915621 -1.188918 -0.727773
4.82057 12.46680 4.29958 -3.023531 -1.154905 2.245998
4.25234 10.16807 1.98525 3.618426 0.769103 2.681492
2.09049 10.81349 4.21040 1.880961 -0.925683 -3.882382
3.25273 5.10629 7.45371 2.501377 3.299197 0.848905
1.46274 5.48512 9.85435 3.733105 -1.013027 -0.730587
3.09716 7.77771 14.06812 4.655648 -0.003381 1.135278
4.72028 10.70707 14.65128 -3.466620 -0.093135 -2.360550
5.84237 8.25830 12.70328 -3.497531 4.885340 -2.025481
3.28413 9.88776 11.90782 -1.472630 -2.090658 3.563607
2.91112 6.55636 16.80592 -0.220121 -1.732500 -3.881314
0.31151 6.41712 15.15540 -1.765935 -0.559438 4.553812
3.33476 15.05255 5.61041 3.147458 -1.128003 -2.291878
2.44678 14.65668 0.89758 -3.882681 -0.258663 1.301383
5.14338 0.53117 5.29184 -4.354451 -0.996349 1.252634
5.27787 15.27776 3.15506 -0.453347 3.860376 1.070920
2.75159 0.02020 3.16316 0.406899 -3.877283 0.258538
2.36423 12.28144 6.13089 1.957964 2.996890 2.825071
16.84261 13.65142 7.62862 1.076889 -3.332767 -1.799134
3.09701 13.44693 13.37572 2.173970 1.382154 1.675936
4.92087 16.27445 14.18037 -3.678108 1.334825 -1.794932
4.85875 14.87218 11.13630 1.000263 2.153549 1.790860
2.21542 16.42543 12.54410 1.322500 -2.329493 -2.603843
2.05456 11.95512 16.03957 2.233907 3.622330 0.382422
16.70068 14.04174 16.42615 1.640101 -3.956657 -1.207226
6.17076 16.62724 0.52540 1.195591 3.174399 1.954405
9.56852 2.59786 5.25489 -0.753312 2.942224 4.446744
7.90464 2.31103 1.10084 -5.089327 0.366057 -4.325517
10.91131 5.49906 5.58355 -3.820365 -0.950040 0.438174
11.54499 3.33329 3.09762 0.828614 3.610476 0.256124
8.43240 4.95519 3.11991 0.218625 0.190179 0.252322
8.18259 1.43072 7.68653 -3.139447 2.432923 0.120120
5.29416 2.55116 7.90693 -2.233039 -10.119255 3.153931
5.98067 16.75400 8.91270 2.406870 1.425497 2.449276
8.83290 2.86735 13.42413 4.020397 -0.018336 0.472402
7.18179 2.09245 10.55892 -1.131152 2.867508 -2.585360
10.41248 5.74850 13.71944 -2.991407 -0.722598 -1.065764
11.66907 3.31693 11.87502 -1.204436 3.753656 -0.901550
8.97435 4.71030 11.02062 -2.116321 -2.617501 2.858828
8.15268 0.51816 15.38308 0.555741 3.934534 0.901861
6.13557 4.84255 0.50406 2.489722 2.203541 1.331965
8.96200 7.96835 5.66774 3.733333 0.325265 1.340685
6.46094 7.75498 1.65117 -0.201761 1.242581 -3.399674
10.80304 10.47094 6.67716 -2.695730 1.702070 -2.256086
11.26759 9.37704 3.69509 1.120693 -1.144276 3.768461
8.48700 5.58337 7.81406 1.974180 15.797432 7.841827
5.79345 7.01145 7.71919 1.578194 -3.657788 0.020321
6.14754 4.99744 9.86690 4.172923 -0.085375 1.216784
9.69503 8.95301 14.20606 -0.915305 -1.367531 -2.552123
7.89400 7.69772 10.21204 -3.551716 -0.145212 -0.651961
10.88669 11.70049 12.64610 -2.838829 -0.332507 2.370332
10.60059 9.00674 11.05530 0.992830 3.913945 1.708576
7.91994 10.46606 11.86654 1.464910 -3.938687 -0.081415
8.62534 6.65824 16.34262 -2.932243 0.810775 -1.831762
5.69585 7.36159 15.61056 -2.096185 -3.098040 2.216662
6.70766 2.66623 5.42654 4.300781 -2.585092 -1.676595
5.95197 1.16042 3.01438 3.076427 -6.519948 -0.792305
8.21359 12.02928 7.52377 1.078096 3.268333 -0.842106
5.12656 13.11479 7.61399 1.520357 0.617851 -2.597379
9.08499 14.32317 13.26506 4.348910 1.398778 -1.123401
7.57144 14.23645 9.60402 -3.133198 1.637642 -1.702230
10.64598 0.23787 13.46373 -4.018777 0.191455 0.020796
10.75493 15.37794 10.78824 1.598183 1.723067 3.125184
7.80206 16.73523 11.66737 0.810607 -3.549881 -1.223331
9.77529 12.42841 15.47305 -2.098206 2.137148 -3.035529
14.90981 2.59601 5.48969 3.808549 0.310264 -0.273466
13.57814 3.44290 0.49923 -3.143186 -0.838940 1.851745
16.95325 5.11211 5.28321 -3.618949 -0.028316 -0.950722
0.10099 2.79890 3.13474 -0.189261 3.893446 0.025969
14.55322 4.96677 3.28025 -0.708866 -4.031153 -1.082132
14.97034 0.54603 8.07140 -0.819806 3.714694 -1.426928
13.04369 0.66440 10.66604 0.497148 -2.352189 -2.962931
14.62012 2.52154 13.25969 2.073727 1.739245 2.983378
13.78128 3.38610 9.24077 -2.218847 -1.815633 2.370437
14.32375 5.37179 14.80395 3.304621 0.839954 -1.138522
14.16973 5.35030 11.70728 -1.128527 -4.203526 1.324418
13.60342 0.73405 15.68666 1.405447 3.959870 0.060068
10.82458 2.62791 15.85755 0.696061 -3.248210 -1.171720
12.24401 6.00174 1.66079 4.135453 -0.838122 0.529675
16.88663 8.34645 5.73982 -4.058059 0.321785 -1.716422
14.02741 8.51451 2.47969 -3.305354 -2.513477 0.626432
16.58914 11.56806 5.45236 -3.732537 -0.956217 1.434651
16.25968 9.74055 3.08798 2.529073 1.902193 3.232523
13.95623 9.61106 5.33255 1.527630 -1.448836 -3.259123
10.73589 7.61803 8.16325 -0.463735 -3.564570 -3.677143
11.62360 5.77885 9.82066 3.129175 -2.697895 -0.030373
15.01967 8.53958 15.24318 4.068620 -1.110028 -1.493086
12.60500 9.01785 8.59105 -0.834235 0.918502 3.123895
16.92816 11.19778 15.33900 -3.844200 0.300207 -2.400988
0.84331 8.80308 13.65662 -2.180705 3.270830 -1.357838
15.21400 6.41559 0.52263 -2.765059 2.507437 -2.311726
14.83866 14.34325 5.32056 3.517742 -0.607960 0.620965
13.96738 15.20421 16.91306 -1.562067 -2.786926 1.324987
16.95650 0.05466 5.49100 -3.514136 0.034819 0.075453
0.48673 14.73594 3.40304 -0.424681 4.126198 -0.509240
14.99799 16.36366 2.84172 0.299472 -3.490330 1.002675
14.04966 11.93044 7.52195 0.582445 3.703872 0.084162
11.17324 13.55086 7.62269 0.764531 -3.930308 0.196311
11.94671 11.85328 10.14778 2.174083 -1.210149 -3.080089
16.20209 13.57597 13.32601 -1.761016 2.200042 2.852928
13.63814 14.61779 9.42463 -3.524213 -1.049204 1.172985
16.27539 16.78412 14.09078 -3.397664 0.461771 -1.022525
16.35069 15.64281 11.05758 1.875036 0.718920 3.538462
13.54047 15.31660 12.64417 2.486025 0.975516 -3.227047
14.17250 12.38954 15.48013 1.826207 3.636586 0.011658
12.03299 14.28460 14.40032 -1.341021 -3.109751 2.051614
2.77533 4.86945 2.92006 -0.096401 -2.477837 0.402878
0.64100 12.32617 1.86314 0.610636 0.711389 -0.193698
5.25422 2.12097 15.97888 0.553695 -2.307917 -0.499758
6.01868 3.94251 7.17618 -2.634154 5.499478 -0.333106
0.60367 11.31008 11.92918 3.253832 0.325902 -0.279886
4.67654 13.56061 16.07188 -0.358222 -0.385906 -0.087747
2.13757 15.33260 9.62048 -1.991001 5.196889 1.195896
8.74493 10.80432 4.57575 0.581266 -3.515114 1.594258
8.65053 2.42085 3.15261 -0.881957 -3.035231 -0.247692
7.56095 14.93579 6.50115 1.670487 -1.875219 1.284242
11.90841 0.96054 1.27583 0.641604 0.098279 -0.639853
12.56902 6.83857 4.66444 -9.075373 5.487171 -3.072260
13.56173 7.36951 10.09049 1.498695 -0.960640 -0.687644
13.63994 9.58446 11.43298 -2.882160 0.389431 -0.067946
2.01921 3.93669 15.49977 -0.710450 0.702712 0.230374
0.81209 8.56585 10.60548 0.765173 -0.017904 1.454906
8.29741 4.36790 7.21933 2.664580 -3.764701 -1.339590
6.30642 10.14444 16.65792 -2.222585 -4.007481 -1.231199
8.18231 16.17447 2.73216 -0.185080 -1.033905 -3.009816
7.96877 0.00912 4.90056 -0.743235 1.989734 2.097250
4.05660 7.05864 9.69321 -1.489763 -0.349840 -0.168210
1.29675 3.16312 11.80748 1.950572 -0.865878 -1.105129
7.42644 6.80871 13.34662 1.874136 -0.461304 1.051127
4.86233 9.23834 5.08537 -1.209637 -0.195100 0.947819
2.02827 9.37292 1.26657 -1.669060 -1.704465 0.544096
15.51027 6.31565 7.96685 0.406920 -1.145871 0.326195
1.59240 7.89382 7.67067 -0.864160 -1.177733 -0.332421
1.02071 10.77014 8.69812 -0.959897 0.864546 -1.079727
2.83963 13.68914 9.03345 2.774147 -6.880489 -3.295396
7.43267 10.75149 2.64620 -1.573077 -1.745713 -3.025653
7.04450 11.96731 0.19223 2.627529 5.530932 2.375917
9.76682 12.84073 4.73267 4.230415 5.935940 0.624789
8.09627 15.12404 16.16749 1.375713 -0.890160 0.606106
15.14427 13.10813 2.19675 0.373914 0.404635 -0.729005
5.33384 9.80965 9.84967 -0.306273 1.058464 0.774976
7.00673 12.79328 13.81646 -0.821984 -1.876513 -0.309331
12.12092 14.72951 2.61170 -0.684149 2.110166 0.805486
11.72531 1.30037 7.69717 0.707883 0.056376 -1.208761
0.10133 4.74122 13.15572 -3.153147 1.734160 1.770829
14.17353 6.67901 4.84130 14.073666 -0.705304 1.532448
15.29600 10.50408 12.57902 0.039437 0.738183 4.200237
12.78456 8.35994 16.47271 0.453498 0.497978 -0.035955
11.61998 12.89700 0.35630 0.240153 0.243027 0.550544
3.29890 5.42135 2.15005 0.447278 0.146279 -0.564926
1.68775 12.45999 2.12545 1.480233 -0.585623 -0.269448
4.61896 2.41881 16.81875 -0.159083 -0.149017 0.221301
2.22652 5.59942 3.50586 -0.367035 0.182438 0.494755
0.21618 11.68124 1.10647 0.182564 -1.176733 -1.221298
5.58118 3.02036 15.46394 0.146641 0.224894 -0.261409
6.10629 8.98321 4.67237 0.307217 0.335308 -0.574437
2.29284 10.08965 0.16992 -0.269650 0.899159 -0.074300
15.01313 7.44647 8.51064 0.392042 0.485879 -0.741119
2.43825 8.88996 7.40319 0.840041 -0.186207 0.082855
1.99691 10.45915 9.57537 0.577610 0.981352 -0.348214
3.97450 12.98771 9.15026 1.109629 -1.635891 -0.625532
6.92896 11.97922 2.88628 -0.587872 -0.038036 0.124869
7.28061 12.53678 1.36572 1.106355 2.519305 0.216302
8.50651 13.23901 4.53819 -0.217453 -0.064546 0.335638
6.99734 15.71945 15.68736 -0.340283 -0.857587 -0.440911
14.41818 12.31341 2.97399 -0.995693 0.168847 0.376207
5.90220 10.03811 8.65785 0.921932 -0.121437 -0.050765
6.91083 13.95611 13.16616 0.293073 0.552437 0.434695
11.94286 13.48405 3.05727 0.664002 -0.357640 -0.074908
10.64221 1.06452 8.44117 0.033683 -0.081816 0.872930
0.36389 5.83760 12.43302 -0.576913 0.385429 -0.220643
13.52090 5.52805 5.09757 3.894454 -2.778577 2.075649
16.00437 10.25298 11.48352 0.445174 -0.525776 0.333753
11.47636 8.12848 16.37397 -0.646605 -0.615198 0.614379
11.71236 11.56130 0.28921 0.416206 -0.345784 -0.763286
6.98363 4.06976 6.75314 -2.285732 0.192441 -0.762921
6.07560 3.76659 8.24868 1.027312 2.398758 0.861139
5.54879 3.08621 6.68324 0.007924 1.890746 -2.873064
16.92304 11.44228 12.74425 0.463753 0.997583 0.359533
1.37704 12.07650 11.98358 0.388516 0.374326 -0.048157
0.07546 11.40278 10.99119 -0.062711 0.420492 -0.445160
5.72402 13.50749 15.74900 -0.587818 0.237414 -0.019874
4.31749 14.59115 16.00508 -0.199919 0.096397 -0.101699
4.60911 13.22682 0.11219 -0.079717 0.042989 0.090368
1.48169 14.57842 9.19447 -2.527014 1.394900 0.587734
2.50758 15.98967 8.83024 0.101187 0.408015 -0.104798
2.98144 14.85581 10.11917 0.354232 2.098205 2.389132
7.85673 10.27414 4.25338 -0.131510 -1.058023 1.468460
8.47852 11.48830 5.36416 -1.139294 -1.100068 0.479602
9.16041 11.38102 3.74124 -0.302017 -1.426913 -0.148000
9.56385 2.40644 3.74704 0.054973 -0.710516 -0.937899
8.81228 1.88063 2.21928 0.773923 -0.234651 0.468777
8.38241 3.45039 2.96224 1.055620 0.116020 0.341080
6.92473 15.51924 7.14560 -1.189480 0.418663 1.142979
7.34743 14.09922 5.83488 -0.525944 -0.896367 -0.069283
6.96554 15.45526 5.75294 -0.509801 0.589654 -0.635839
12.59621 1.13303 2.11365 0.017052 -0.007081 -0.029120
10.91354 1.28387 1.54307 -0.463757 0.200526 0.143882
11.89952 16.89960 1.02762 -0.063903 -0.273403 -0.176349
13.04687 6.10132 3.99915 -3.681044 -0.472780 -2.728605
12.93701 6.72976 5.69238 -3.493930 0.797597 2.131354
11.48800 6.69424 4.65939 -1.072371 -0.623308 0.274661
14.08983 8.30254 9.95630 0.439529 -0.362714 -0.598199
12.93685 7.42891 10.97873 -0.537140 -0.520768 -0.368095
14.26780 6.55800 10.19793 0.338716 -0.379208 0.326889
13.43914 10.08778 12.39481 -1.316604 -0.281668 -0.749729
13.78050 8.53161 11.60684 0.252016 0.374230 0.941079
14.53781 9.99597 10.99515 -0.971958 -0.157477 -1.584276
2.25934 4.19548 14.46387 -0.569746 -0.236793 0.336543
2.90727 3.57345 16.00782 -0.118757 0.031644 0.048924
1.25346 3.17268 15.51720 -0.671279 0.040417 -0.169057
1.35430 7.61863 10.58660 -0.224659 -0.215607 0.050836
16.74320 8.37359 10.70002 -0.274187 -0.154152 0.018993
1.00880 9.08689 9.66500 -0.319085 -0.878671 0.410032
7.89188 5.14884 6.54950 -0.862620 -1.457314 -4.145707
7.71713 4.33023 8.14887 -0.821779 -3.321319 1.224261
9.36937 4.56707 7.42856 2.967137 -3.482167 -1.467693
5.70092 11.04724 16.43707 -0.711966 -1.872352 -0.755331
7.35767 10.35509 16.47135 0.277878 -1.717456 -0.658516
5.97198 9.33062 16.02268 -0.262706 -0.551364 -0.386306
8.71889 15.96499 1.80598 0.024625 -0.235565 -0.452790
8.64746 0.02259 3.22212 0.248640 -0.402805 -1.230339
8.23335 15.30422 3.38252 0.445918 -0.313534 -0.321893
9.02665 16.92721 4.67423 0.278624 -0.193508 0.845001
7.43258 16.14749 4.49981 0.001053 0.542275 0.651367
7.83151 0.05849 5.97716 0.163947 0.256361 0.174949
4.83056 6.31067 9.81368 -0.209055 -0.104842 0.373010
4.46357 7.91590 9.16066 -0.344101 -0.210936 0.018330
3.68395 7.36074 10.67596 -0.011762 0.080074 0.117097
1.43036 2.09339 11.64930 0.384399 0.028434 -0.000370
1.56559 3.39303 12.84559 0.454753 -0.592982 -0.522814
0.25894 3.43284 11.62407 0.302107 -0.615767 -0.669554
6.56132 6.89635 14.01243 0.568137 -0.080015 -0.196772
7.39600 7.56780 12.56054 1.056611 -0.676916 0.411989
7.43428 5.83702 12.88260 0.162753 -0.412244 -0.049798
-----------------------------------------------------------------------------------
total drift: 0.035717 0.021740 -0.068767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.5379362109 eV
energy without entropy= -1798.4733586821 energy(sigma->0) = -1798.51641037
d Force = 0.1702198E-01[ 0.170E-01, 0.171E-01] d Energy = 0.1701725E-01 0.473E-05
d Force =-0.8494855E-01[-0.850E-01,-0.849E-01] d Ewald =-0.8494878E-01 0.228E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 48 -------------------------------------------
--------------------------------------------
Iteration 48( 1) number of electron 1312.0000264 magnetization
--------------------------------------------
Iteration 48( 2) number of electron 1312.0000264 magnetization
--------------------------------------------
Iteration 48( 3) number of electron 1312.0000264 magnetization
--------------------------------------------
Iteration 48( 4) number of electron 1312.0000264 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.8952636 -503.5052972 -538.4030629 -6.1210955 -3.5268308 40.9355433
in kB -172.4779160 -164.1979997 -175.5785023 -1.9961491 -1.1501340 13.3494808
external PRESSURE = -170.7514727 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.78 kB
total pressure = -167.97 kB
Total+kin. -169.563 -161.563 -172.794 -2.155 -0.981 13.284
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12330 1.34542 16.78389 0.211433 -0.743481 0.047121
4.13980 1.63372 6.54789 -2.359586 -0.988255 -1.507468
1.38181 3.74968 1.97388 -1.247191 -0.294591 -0.762679
4.15979 4.05721 4.13893 0.775043 0.488966 1.240993
1.77560 1.76750 8.61326 0.018693 0.973490 0.081537
4.09330 1.03229 14.66290 -0.991335 -0.754544 -1.364956
2.40344 4.13337 10.64720 0.663949 0.782948 -1.503753
4.58322 3.98318 13.03705 0.225544 -0.096459 -0.463971
1.39524 5.48072 16.38348 -1.155199 1.146653 0.819734
4.99433 5.44732 6.84669 -2.381498 1.242163 -1.045561
0.97996 10.59654 2.66116 -0.671995 -0.156627 2.133147
3.99301 10.73251 3.83771 -1.089804 1.031702 -1.758123
2.62944 6.34373 8.69280 0.748968 -2.232671 -0.142080
3.99745 6.59438 15.27548 -0.727379 0.450073 0.568260
1.40281 9.62118 12.04786 1.045344 -0.701937 1.682523
4.21221 9.19604 13.33766 -0.214345 0.310087 -0.464600
1.24478 13.26426 0.27501 -0.170331 1.153359 -0.985817
4.00678 13.25971 5.88500 -1.341028 -0.475078 -0.254571
1.52884 15.85482 2.12797 -0.356239 0.248714 -0.148677
4.10927 16.17579 4.30135 -0.381559 0.036344 -0.357248
1.48630 12.63321 7.77868 -0.663215 -0.337885 -3.385368
3.62794 12.44467 15.00112 -1.456292 -0.709393 -1.272068
1.20336 16.34124 10.87274 -2.647232 2.410255 2.587659
3.83963 15.29122 12.83178 -0.708692 -0.082586 0.279190
6.88235 1.21136 16.74599 0.774015 -0.817367 0.226217
8.16571 2.78773 6.40976 1.632677 -4.985473 -1.731225
7.01171 3.81418 2.00594 -0.837827 0.426436 -1.143369
10.06127 4.15634 4.24904 0.527439 -0.140043 -0.445289
6.65359 1.48811 8.77059 1.003304 -1.324293 1.491744
9.64558 1.55698 14.56500 0.102583 0.168591 -0.427844
7.19045 3.98424 11.03333 0.143932 -0.601342 0.456508
9.97488 4.17299 12.52964 0.330285 0.319039 0.170258
6.73046 6.66225 0.02231 0.718273 -0.231690 0.574721
9.77736 6.67114 6.79601 2.087770 3.099555 -0.330487
6.05969 9.65072 1.45375 -2.304560 -1.680902 0.436650
10.02357 9.58449 5.20367 0.911608 -0.439901 0.573597
7.09452 6.38478 8.92109 -1.930735 1.763650 1.601903
8.99328 7.03228 14.35407 1.956896 -0.036939 0.718663
6.78074 9.00839 11.19399 2.258003 0.047224 0.553478
9.73829 10.00380 12.45954 0.194033 -0.320887 -0.568946
8.04805 13.04954 15.66360 2.343986 0.867825 -0.736641
10.01645 12.21412 6.75611 0.528318 -0.216516 3.067374
6.38009 16.55809 2.34514 -1.666655 0.345657 -1.283388
7.27933 1.58403 4.11615 -2.036942 0.201249 0.092484
7.09723 13.61961 7.76450 0.350227 -1.858088 1.886167
10.46198 13.16789 13.94418 0.163173 -0.200579 0.161793
6.57538 15.69091 10.38998 0.692437 -0.866509 -0.578450
9.59604 15.92333 12.30468 0.371343 -0.365081 -0.005210
12.48540 1.94901 16.78459 0.791936 1.027705 -1.350008
16.02196 1.43991 6.61910 0.311843 -0.064078 0.277574
12.97519 4.37157 2.17397 -0.656685 -0.490531 -1.649072
15.86415 3.84016 4.27155 1.251523 -0.253519 0.282015
13.43680 1.47335 8.95364 1.429519 0.190032 2.367879
15.24577 1.38221 14.76424 -0.667789 -0.607044 0.050302
12.79728 4.41954 10.67462 -0.600100 0.482556 -0.197184
14.98747 4.45933 13.25725 -2.463846 0.696595 0.160804
13.58454 7.25962 1.11358 0.721860 -0.908524 1.186756
15.95358 6.64479 5.90498 4.261209 0.611478 0.226170
12.95510 8.57576 4.05238 0.174671 4.404997 -2.279020
15.87043 9.80682 4.92677 0.708760 -0.365204 -0.907996
12.47549 7.05114 8.59928 -4.159656 2.325056 2.347481
15.50965 6.68230 15.65556 -0.377203 -0.358162 0.142592
12.18871 9.87410 10.27120 -2.357681 0.412840 -2.898204
16.30973 9.70997 14.27276 2.245761 -1.348323 2.331174
13.00870 13.74339 15.99310 1.347872 0.140345 -1.308742
15.55873 12.87307 6.47736 0.178146 0.583795 -0.088801
14.09796 14.92619 1.84414 0.406382 0.826628 -0.643214
16.05035 15.64162 4.31223 0.064116 -0.242752 -1.047230
12.71677 12.95732 8.66995 -0.803055 0.008303 0.418764
15.96379 12.85996 15.13352 0.167039 -0.344040 0.211349
12.74103 15.72520 10.85499 0.397640 0.521005 0.210645
15.55612 15.38844 12.82044 0.340828 -0.119972 -0.942116
0.33798 16.97257 1.02158 3.859058 0.458241 -0.121978
3.19129 2.99572 5.50821 3.821909 -1.073597 -0.589003
2.26748 2.50971 0.80210 -4.069402 -0.341634 0.852718
4.97429 5.58545 4.98461 -1.447661 -2.735494 2.061417
5.56892 2.97951 3.19153 -1.220070 7.279805 -0.518123
2.81644 0.57603 7.54502 0.178203 4.111824 0.356466
0.40294 2.60339 7.46986 0.037817 -3.917940 0.583238
0.92214 1.10420 10.22138 2.031392 -2.549048 -2.785148
3.98506 2.09359 12.97714 1.362971 1.937494 3.178830
3.04309 3.05635 9.23409 -3.845843 -0.945401 1.419280
4.06631 4.67871 14.77903 3.108389 3.347651 -3.380268
6.49898 4.10846 12.84611 -2.880499 -0.751699 -3.220469
3.81031 4.98046 11.62354 -0.769483 -3.903238 1.421587
2.18713 0.49955 15.28959 1.341388 2.527036 1.926504
16.53260 2.37374 15.99421 0.207105 -3.951695 -0.863688
0.41906 4.96726 0.90798 3.915267 -1.189076 -0.727662
4.82056 12.46685 4.29962 -3.023162 -1.155003 2.245683
4.25228 10.16812 1.98529 3.619161 0.769244 2.681564
2.09049 10.81350 4.21039 1.881394 -0.925663 -3.881893
3.25271 5.10631 7.45370 2.501871 3.298908 0.848781
1.46274 5.48514 9.85438 3.733317 -1.013838 -0.730521
3.09718 7.77774 14.06810 4.655640 -0.003469 1.135776
4.72031 10.70713 14.65134 -3.467133 -0.092373 -2.360069
5.84233 8.25837 12.70321 -3.495948 4.883531 -2.023990
3.28414 9.88778 11.90780 -1.473245 -2.091002 3.564130
2.91111 6.55631 16.80587 -0.219999 -1.731821 -3.880418
0.31153 6.41712 15.15547 -1.766335 -0.559244 4.553276
3.33479 15.05261 5.61040 3.147201 -1.128163 -2.292134
2.44682 14.65660 0.89759 -3.883050 -0.258206 1.301361
5.14335 0.53126 5.29183 -4.354867 -0.996725 1.252792
5.27789 15.27777 3.15501 -0.454338 3.860247 1.071446
2.75161 0.02015 3.16307 0.407003 -3.877134 0.259063
2.36419 12.28145 6.13090 1.958663 2.996804 2.823201
16.84258 13.65139 7.62862 1.077372 -3.332188 -1.798708
3.09699 13.44696 13.37571 2.173705 1.382816 1.675767
4.92089 16.27452 14.18033 -3.678969 1.334424 -1.794880
4.85878 14.87217 11.13635 0.999801 2.153790 1.790432
2.21540 16.42541 12.54406 1.322883 -2.329484 -2.602887
2.05457 11.95510 16.03960 2.233853 3.622438 0.382818
16.70072 14.04172 16.42615 1.641666 -3.956632 -1.207161
6.17077 16.62728 0.52534 1.195051 3.174492 1.954992
9.56847 2.59784 5.25496 -0.753084 2.943001 4.445364
7.90465 2.31106 1.10079 -5.089837 0.367065 -4.323889
10.91130 5.49906 5.58349 -3.821422 -0.952031 0.437096
11.54497 3.33328 3.09760 0.827146 3.611560 0.257160
8.43242 4.95519 3.11995 0.219436 0.192219 0.253154
8.18262 1.43076 7.68661 -3.139321 2.432560 0.119773
5.29419 2.55112 7.90694 -2.231605 -10.118624 3.152000
5.98069 16.75412 8.91266 2.406309 1.424494 2.449640
8.83286 2.86738 13.42417 4.020619 -0.018509 0.471562
7.18177 2.09245 10.55894 -1.131231 2.867064 -2.585801
10.41250 5.74852 13.71944 -2.991274 -0.722933 -1.066027
11.66910 3.31693 11.87502 -1.204230 3.753349 -0.902104
8.97435 4.71027 11.02058 -2.116043 -2.617413 2.858834
8.15271 0.51819 15.38308 0.555427 3.934177 0.901350
6.13557 4.84252 0.50408 2.490127 2.203728 1.332655
8.96193 7.96831 5.66775 3.733726 0.325856 1.340172
6.46095 7.75500 1.65118 -0.201139 1.242799 -3.399352
10.80304 10.47095 6.67711 -2.695707 1.701355 -2.256034
11.26757 9.37704 3.69501 1.119708 -1.144669 3.769031
8.48691 5.58335 7.81408 1.971121 15.789790 7.840273
5.79343 7.01141 7.71921 1.578587 -3.657621 0.020224
6.14747 4.99746 9.86694 4.173692 -0.085680 1.216383
9.69503 8.95298 14.20611 -0.915624 -1.368555 -2.551051
7.89401 7.69774 10.21207 -3.551348 -0.146575 -0.652548
10.88675 11.70050 12.64610 -2.838787 -0.333092 2.369065
10.60057 9.00675 11.05527 0.993415 3.913678 1.708304
7.91992 10.46604 11.86647 1.465251 -3.939105 -0.080884
8.62539 6.65821 16.34258 -2.932754 0.811995 -1.831038
5.69586 7.36156 15.61051 -2.095581 -3.097424 2.217780
6.70770 2.66625 5.42658 4.300646 -2.586067 -1.677421
5.95202 1.16034 3.01433 3.075444 -6.517130 -0.791225
8.21363 12.02919 7.52373 1.077996 3.268797 -0.841723
5.12653 13.11479 7.61399 1.521114 0.617598 -2.598253
9.08499 14.32326 13.26507 4.347677 1.399770 -1.124824
7.57146 14.23641 9.60411 -3.133004 1.638468 -1.702632
10.64599 0.23789 13.46370 -4.018983 0.191177 0.019982
10.75494 15.37788 10.78832 1.598622 1.723695 3.123522
7.80204 16.73521 11.66737 0.810355 -3.549498 -1.224169
9.77524 12.42844 15.47300 -2.099821 2.136445 -3.035068
14.90987 2.59598 5.48967 3.808345 0.310446 -0.272730
13.57813 3.44285 0.49918 -3.142403 -0.836615 1.852520
16.95326 5.11207 5.28324 -3.619212 -0.029176 -0.951417
0.10108 2.79884 3.13482 -0.189389 3.893606 0.025061
14.55321 4.96669 3.28022 -0.709135 -4.030725 -1.081668
14.97034 0.54597 8.07135 -0.820621 3.715154 -1.425856
13.04367 0.66438 10.66602 0.497183 -2.351936 -2.963311
14.62014 2.52156 13.25979 2.073779 1.739182 2.982317
13.78122 3.38613 9.24069 -2.218389 -1.816828 2.370334
14.32379 5.37178 14.80400 3.304671 0.840166 -1.138822
14.16976 5.35034 11.70726 -1.128826 -4.204329 1.324482
13.60333 0.73412 15.68666 1.407430 3.959664 0.058452
10.82460 2.62790 15.85761 0.695313 -3.247580 -1.173233
12.24398 6.00176 1.66083 4.136315 -0.837658 0.529242
16.88661 8.34639 5.73983 -4.057472 0.322978 -1.716442
14.02737 8.51461 2.47972 -3.304981 -2.514395 0.625268
16.58909 11.56813 5.45235 -3.731761 -0.957191 1.435040
16.25963 9.74056 3.08802 2.529845 1.901983 3.232410
13.95625 9.61101 5.33258 1.527397 -1.448464 -3.259150
10.73586 7.61802 8.16327 -0.463821 -3.564303 -3.677266
11.62360 5.77880 9.82066 3.129325 -2.698338 -0.030045
15.01971 8.53960 15.24319 4.068860 -1.110617 -1.493044
12.60501 9.01785 8.59103 -0.834002 0.918374 3.123642
16.92813 11.19779 15.33903 -3.843492 0.299376 -2.401648
0.84334 8.80306 13.65660 -2.181369 3.271069 -1.357580
15.21395 6.41560 0.52258 -2.764947 2.507885 -2.311261
14.83866 14.34322 5.32056 3.518682 -0.608460 0.622345
13.96737 15.20419 16.91317 -1.559612 -2.786191 1.322534
16.95650 0.05467 5.49100 -3.513090 0.035387 0.076634
0.48673 14.73600 3.40308 -0.422358 4.125605 -0.509721
14.99802 16.36359 2.84168 0.303186 -3.489172 1.004511
14.04961 11.93048 7.52197 0.582277 3.703271 0.084947
11.17323 13.55085 7.62267 0.764062 -3.930219 0.197465
11.94679 11.85332 10.14784 2.173945 -1.209584 -3.080462
16.20210 13.57601 13.32604 -1.760790 2.200653 2.851596
13.63809 14.61778 9.42459 -3.524152 -1.048540 1.173520
16.27534 16.78414 14.09071 -3.397100 0.461728 -1.022639
16.35066 15.64288 11.05756 1.874492 0.718550 3.538654
13.54046 15.31665 12.64412 2.485368 0.975193 -3.227441
14.17248 12.38955 15.48015 1.829693 3.635868 0.009457
12.03297 14.28461 14.40032 -1.341945 -3.108768 2.047540
2.77539 4.86943 2.92009 -0.097968 -2.481047 0.402485
0.64111 12.32619 1.86314 0.609485 0.711549 -0.192499
5.25423 2.12094 15.97889 0.550381 -2.308572 -0.496273
6.01872 3.94264 7.17612 -2.635683 5.496049 -0.334812
0.60373 11.31009 11.92918 3.263182 0.324570 -0.284210
4.67649 13.56060 16.07179 -0.353042 -0.382241 -0.085583
2.13756 15.33265 9.62050 -1.989980 5.204656 1.202154
8.74497 10.80425 4.57579 0.586879 -3.514339 1.584749
8.65057 2.42079 3.15254 -0.879187 -3.036333 -0.247436
7.56095 14.93575 6.50112 1.673954 -1.880309 1.277414
11.90844 0.96055 1.27582 0.651739 0.097655 -0.640279
12.56892 6.83848 4.66441 -9.074160 5.485065 -3.071773
13.56174 7.36949 10.09055 1.489240 -0.962221 -0.687212
13.63994 9.58443 11.43295 -2.889028 0.398588 -0.059457
2.01921 3.93666 15.49970 -0.710092 0.707903 0.229695
0.81204 8.56585 10.60551 0.767768 -0.018471 1.450668
8.29745 4.36790 7.21934 2.670210 -3.758493 -1.339077
6.30645 10.14438 16.65792 -2.228407 -3.997356 -1.229478
8.18231 16.17455 2.73217 -0.186119 -1.034409 -3.012606
7.96877 0.00900 4.90063 -0.749338 1.991242 2.093514
4.05664 7.05860 9.69327 -1.494083 -0.346980 -0.169424
1.29684 3.16318 11.80742 1.952237 -0.867812 -1.099452
7.42636 6.80865 13.34664 1.872451 -0.450167 1.054492
4.86240 9.23834 5.08531 -1.213378 -0.194239 0.949231
2.02831 9.37289 1.26665 -1.669633 -1.703793 0.543897
15.51024 6.31561 7.96686 0.404785 -1.140347 0.329248
1.59240 7.89382 7.67066 -0.864935 -1.178682 -0.332055
1.02068 10.77012 8.69809 -0.955497 0.864113 -1.075882
2.83969 13.68913 9.03343 2.782441 -6.889276 -3.295372
7.43268 10.75151 2.64621 -1.573944 -1.741424 -3.024094
7.04450 11.96732 0.19220 2.623291 5.525442 2.371510
9.76683 12.84072 4.73270 4.231014 5.934125 0.626237
8.09625 15.12408 16.16749 1.375428 -0.890913 0.606368
15.14424 13.10812 2.19667 0.379750 0.406989 -0.733406
5.33378 9.80963 9.84969 -0.306158 1.058007 0.774589
7.00678 12.79326 13.81650 -0.822050 -1.880136 -0.308116
12.12090 14.72952 2.61167 -0.681025 2.113607 0.805342
11.72531 1.30043 7.69716 0.708530 0.056695 -1.209398
0.10132 4.74127 13.15574 -3.151755 1.731941 1.770609
14.17356 6.67900 4.84131 14.072898 -0.702481 1.533413
15.29606 10.50408 12.57903 0.036246 0.739877 4.205012
12.78457 8.35990 16.47273 0.457959 0.499399 -0.035311
11.62003 12.89702 0.35628 0.242167 0.243228 0.549559
3.29860 5.42151 2.15009 0.449896 0.147279 -0.567487
1.68783 12.45998 2.12534 1.483019 -0.585473 -0.268396
4.61897 2.41870 16.81893 -0.157141 -0.149644 0.218160
2.22648 5.59931 3.50575 -0.368764 0.184059 0.497293
0.21668 11.68106 1.10654 0.181003 -1.178061 -1.223727
5.58108 3.02029 15.46392 0.147065 0.226468 -0.261909
6.10616 8.98319 4.67226 0.311262 0.334529 -0.575892
2.29265 10.08974 0.17004 -0.269372 0.899086 -0.075011
15.01316 7.44670 8.51080 0.394363 0.480142 -0.743433
2.43823 8.88990 7.40323 0.841045 -0.184894 0.082575
1.99721 10.45924 9.57538 0.573212 0.982094 -0.351786
3.97457 12.98758 9.15011 1.105332 -1.637629 -0.627911
6.92895 11.97949 2.88617 -0.585664 -0.042438 0.124091
7.28052 12.53673 1.36548 1.107281 2.521193 0.220649
8.50659 13.23897 4.53813 -0.219219 -0.064034 0.335995
6.99723 15.71924 15.68736 -0.341081 -0.856914 -0.440995
14.41846 12.31341 2.97376 -0.999263 0.165289 0.380052
5.90207 10.03815 8.65781 0.921562 -0.121553 -0.049914
6.91045 13.95583 13.16603 0.292830 0.555838 0.433637
11.94287 13.48411 3.05720 0.664124 -0.359122 -0.075543
10.64227 1.06420 8.44102 0.032137 -0.082372 0.874279
0.36362 5.83765 12.43301 -0.576433 0.385954 -0.221163
13.52091 5.52812 5.09770 3.893967 -2.778273 2.076440
16.00436 10.25309 11.48375 0.447974 -0.527248 0.328871
11.47661 8.12825 16.37380 -0.651990 -0.616196 0.614170
11.71258 11.56135 0.28912 0.415623 -0.346848 -0.764167
6.98358 4.06967 6.75292 -2.284656 0.193637 -0.761882
6.07521 3.76674 8.24860 1.027753 2.398670 0.862286
5.54881 3.08632 6.68311 0.007560 1.891307 -2.870354
16.92361 11.44242 12.74415 0.454708 0.998647 0.369639
1.37716 12.07645 11.98347 0.389282 0.374144 -0.048384
0.07545 11.40296 10.99144 -0.065269 0.420586 -0.450236
5.72421 13.50754 15.74901 -0.594032 0.238128 -0.018803
4.31734 14.59125 16.00535 -0.198273 0.092600 -0.102043
4.60914 13.22666 0.11212 -0.079669 0.043358 0.088983
1.48181 14.57849 9.19442 -2.526495 1.395884 0.588323
2.50768 15.98987 8.83031 0.099708 0.405320 -0.102291
2.98146 14.85610 10.11941 0.348228 2.099624 2.384310
7.85673 10.27426 4.25354 -0.134536 -1.059418 1.465637
8.47858 11.48815 5.36389 -1.141164 -1.093747 0.487396
9.16049 11.38121 3.74134 -0.303080 -1.429778 -0.146985
9.56388 2.40634 3.74716 0.053232 -0.712122 -0.939316
8.81228 1.88035 2.21919 0.773610 -0.231496 0.471966
8.38276 3.45050 2.96256 1.052294 0.115445 0.337723
6.92487 15.51908 7.14542 -1.193992 0.423127 1.148189
7.34749 14.09901 5.83497 -0.525105 -0.894260 -0.068247
6.96550 15.45523 5.75287 -0.508536 0.588126 -0.635036
12.59644 1.13301 2.11369 0.013519 -0.007845 -0.033222
10.91378 1.28403 1.54283 -0.470228 0.202283 0.146374
11.89953 16.89960 1.02758 -0.063965 -0.272599 -0.175815
13.04695 6.10111 3.99909 -3.682035 -0.469630 -2.725172
12.93688 6.72998 5.69246 -3.493795 0.797931 2.126934
11.48784 6.69425 4.65953 -1.070123 -0.622893 0.272786
14.08970 8.30234 9.95639 0.443357 -0.356022 -0.599113
12.93673 7.42894 10.97871 -0.536824 -0.520332 -0.368225
14.26756 6.55801 10.19804 0.342843 -0.383317 0.327137
13.43896 10.08788 12.39499 -1.314124 -0.285045 -0.756833
13.78074 8.53187 11.60694 0.251973 0.366035 0.941615
14.53762 9.99596 10.99526 -0.966389 -0.154326 -1.586551
2.25928 4.19566 14.46381 -0.569386 -0.237559 0.337673
2.90715 3.57356 16.00789 -0.116066 0.030577 0.049082
1.25357 3.17272 15.51716 -0.674319 0.037427 -0.169255
1.35442 7.61869 10.58622 -0.225527 -0.214993 0.052761
16.74318 8.37347 10.69992 -0.274738 -0.154197 0.019016
1.00889 9.08683 9.66493 -0.320176 -0.878149 0.412021
7.89167 5.14881 6.54930 -0.859843 -1.459447 -4.140650
7.71703 4.32981 8.14881 -0.818655 -3.317879 1.222763
9.36981 4.56710 7.42837 2.957026 -3.480749 -1.468360
5.70054 11.04730 16.43684 -0.704750 -1.879560 -0.752080
7.35764 10.35510 16.47116 0.279078 -1.717219 -0.658670
5.97187 9.33046 16.02297 -0.262388 -0.552384 -0.388271
8.71896 15.96507 1.80602 0.024018 -0.235779 -0.452448
8.64765 0.02251 3.22205 0.248639 -0.400707 -1.228250
8.23329 15.30431 3.38245 0.446247 -0.315228 -0.320661
9.02655 16.92716 4.67443 0.282401 -0.194520 0.843276
7.43240 16.14745 4.49975 0.002340 0.543553 0.652204
7.83138 0.05846 5.97711 0.163429 0.256160 0.178405
4.83054 6.31077 9.81369 -0.205873 -0.108482 0.373613
4.46355 7.91571 9.16041 -0.344121 -0.209950 0.019874
3.68385 7.36062 10.67602 -0.010781 0.080919 0.116154
1.43030 2.09336 11.64946 0.383862 0.029653 -0.001466
1.56596 3.39281 12.84563 0.452462 -0.591522 -0.525454
0.25909 3.43300 11.62407 0.300056 -0.615375 -0.669229
6.56131 6.89638 14.01270 0.570220 -0.079360 -0.200630
7.39633 7.56754 12.56020 1.054620 -0.677726 0.415159
7.43419 5.83721 12.88272 0.162658 -0.421919 -0.053094
-----------------------------------------------------------------------------------
total drift: 0.037274 0.025281 -0.068390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.5553390477 eV
energy without entropy= -1798.4918122540 energy(sigma->0) = -1798.53416345
d Force = 0.1738443E-01[ 0.173E-01, 0.174E-01] d Energy = 0.1740284E-01-0.184E-04
d Force =-0.8415020E-01[-0.842E-01,-0.841E-01] d Ewald =-0.8415024E-01 0.395E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 49 -------------------------------------------
--------------------------------------------
Iteration 49( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 49( 2) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 49( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 49( 4) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9469198 -503.5529984 -538.4354259 -6.0983703 -3.5286600 40.8891615
in kB -172.4947616 -164.2135556 -175.5890562 -1.9887382 -1.1507305 13.3343553
external PRESSURE = -170.7657911 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.78 kB
total pressure = -167.98 kB
Total+kin. -169.577 -161.573 -172.802 -2.149 -0.980 13.270
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12332 1.34536 16.78390 0.210610 -0.742397 0.046647
4.13977 1.63372 6.54791 -2.358119 -0.987788 -1.507256
1.38178 3.74965 1.97388 -1.246577 -0.294430 -0.761956
4.15977 4.05722 4.13890 0.776328 0.488878 1.241364
1.77560 1.76750 8.61331 0.019490 0.973327 0.081204
4.09326 1.03228 14.66291 -0.990637 -0.754406 -1.364702
2.40344 4.13332 10.64720 0.665162 0.785011 -1.505023
4.58316 3.98320 13.03700 0.226455 -0.096325 -0.463632
1.39526 5.48070 16.38352 -1.155065 1.145991 0.819003
4.99436 5.44729 6.84665 -2.382683 1.244096 -1.045831
0.97995 10.59656 2.66116 -0.671770 -0.156533 2.134405
3.99303 10.73252 3.83773 -1.090744 1.031529 -1.758107
2.62946 6.34378 8.69281 0.749325 -2.234188 -0.142005
3.99746 6.59441 15.27548 -0.728470 0.448746 0.567498
1.40275 9.62116 12.04782 1.047095 -0.701748 1.682744
4.21222 9.19601 13.33769 -0.214427 0.310456 -0.466659
1.24476 13.26425 0.27499 -0.170229 1.153430 -0.985833
4.00682 13.25970 5.88497 -1.341217 -0.474959 -0.254488
1.52881 15.85482 2.12795 -0.355907 0.248588 -0.148310
4.10920 16.17577 4.30134 -0.380377 0.036423 -0.357759
1.48632 12.63321 7.77864 -0.666278 -0.337604 -3.385465
3.62800 12.44470 15.00112 -1.457293 -0.710874 -1.273317
1.20339 16.34123 10.87273 -2.648837 2.410236 2.590217
3.83957 15.29127 12.83181 -0.707941 -0.083033 0.279114
6.88229 1.21138 16.74600 0.775480 -0.818133 0.225714
8.16571 2.78772 6.40972 1.633446 -4.984025 -1.729802
7.01171 3.81415 2.00592 -0.835890 0.424467 -1.142321
10.06123 4.15634 4.24902 0.528703 -0.139434 -0.445454
6.65353 1.48810 8.77063 1.002725 -1.323469 1.491112
9.64555 1.55702 14.56500 0.103012 0.168878 -0.425878
7.19044 3.98425 11.03334 0.143626 -0.601180 0.456896
9.97491 4.17298 12.52963 0.328937 0.318850 0.171222
6.73046 6.66226 0.02231 0.716792 -0.233196 0.574634
9.77735 6.67117 6.79601 2.086826 3.097384 -0.329571
6.05968 9.65071 1.45378 -2.304223 -1.678860 0.436341
10.02354 9.58448 5.20372 0.911574 -0.439353 0.574882
7.09453 6.38478 8.92115 -1.930760 1.762559 1.600659
8.99322 7.03227 14.35409 1.958177 -0.037616 0.716843
6.78074 9.00838 11.19398 2.257015 0.048089 0.553413
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4.83053 6.31087 9.81370 -0.202730 -0.112091 0.374180
4.46353 7.91551 9.16017 -0.344178 -0.209052 0.021426
3.68376 7.36049 10.67607 -0.009811 0.081743 0.115114
1.43023 2.09332 11.64963 0.383458 0.030567 -0.002602
1.56634 3.39259 12.84568 0.450105 -0.590155 -0.528015
0.25925 3.43316 11.62407 0.298264 -0.615086 -0.668946
6.56130 6.89642 14.01297 0.572187 -0.078693 -0.204451
7.39667 7.56727 12.55986 1.052623 -0.678529 0.418262
7.43411 5.83741 12.88284 0.162654 -0.431730 -0.056439
-----------------------------------------------------------------------------------
total drift: 0.036344 0.027449 -0.068836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.5730922978 eV
energy without entropy= -1798.5095001265 energy(sigma->0) = -1798.55189491
d Force = 0.1774568E-01[ 0.177E-01, 0.178E-01] d Energy = 0.1775325E-01-0.757E-05
d Force =-0.8335277E-01[-0.834E-01,-0.833E-01] d Ewald =-0.8335241E-01-0.352E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 50 -------------------------------------------
--------------------------------------------
Iteration 50( 1) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 50( 2) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 50( 3) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 50( 4) number of electron 1312.0000262 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9704194 -503.5550846 -538.4734970 -6.0840166 -3.5305349 40.8414835
in kB -172.5024250 -164.2142359 -175.6014716 -1.9840573 -1.1513419 13.3188070
external PRESSURE = -170.7727108 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.79 kB
total pressure = -167.99 kB
Total+kin. -169.582 -161.567 -172.812 -2.146 -0.980 13.255
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12333 1.34530 16.78392 0.210087 -0.741004 0.046219
4.13974 1.63371 6.54792 -2.356690 -0.987345 -1.507052
1.38174 3.74962 1.97388 -1.245952 -0.294199 -0.761513
4.15975 4.05722 4.13886 0.777337 0.489146 1.241924
1.77559 1.76750 8.61336 0.019254 0.972613 0.081681
4.09321 1.03227 14.66292 -0.990188 -0.754425 -1.364197
2.40344 4.13327 10.64720 0.666118 0.786552 -1.506028
4.58310 3.98321 13.03695 0.227398 -0.096193 -0.462990
1.39527 5.48069 16.38356 -1.155054 1.145356 0.818317
4.99439 5.44726 6.84662 -2.383412 1.245751 -1.046735
0.97994 10.59658 2.66115 -0.670614 -0.156407 2.135432
3.99306 10.73254 3.83774 -1.091448 1.031180 -1.758447
2.62948 6.34383 8.69282 0.749335 -2.235720 -0.142283
3.99748 6.59443 15.27547 -0.729093 0.447437 0.567459
1.40270 9.62113 12.04777 1.048146 -0.701303 1.683349
4.21223 9.19598 13.33772 -0.214731 0.310606 -0.467820
1.24473 13.26424 0.27498 -0.169197 1.152609 -0.984180
4.00686 13.25969 5.88494 -1.341271 -0.475576 -0.254850
1.52878 15.85481 2.12792 -0.354312 0.248804 -0.148992
4.10912 16.17574 4.30133 -0.379373 0.036137 -0.357940
1.48635 12.63322 7.77860 -0.663630 -0.337739 -3.384253
3.62805 12.44473 15.00113 -1.458757 -0.711975 -1.274055
1.20342 16.34122 10.87272 -2.649451 2.410830 2.588229
3.83951 15.29133 12.83183 -0.707566 -0.083096 0.279020
6.88224 1.21139 16.74602 0.776379 -0.818599 0.225117
8.16571 2.78770 6.40968 1.633996 -4.982935 -1.727670
7.01172 3.81412 2.00590 -0.833836 0.422981 -1.141213
10.06119 4.15634 4.24900 0.528981 -0.139079 -0.445586
6.65348 1.48809 8.77067 1.002699 -1.322727 1.490154
9.64552 1.55706 14.56499 0.102653 0.168557 -0.425313
7.19043 3.98426 11.03335 0.143655 -0.601435 0.457067
9.97495 4.17298 12.52962 0.328424 0.318706 0.171468
6.73046 6.66226 0.02231 0.716158 -0.233143 0.575456
9.77734 6.67120 6.79600 2.084745 3.096369 -0.328987
6.05966 9.65070 1.45381 -2.304279 -1.677613 0.436356
10.02352 9.58448 5.20378 0.911283 -0.439022 0.575174
7.09454 6.38479 8.92121 -1.930638 1.760665 1.598751
8.99317 7.03225 14.35412 1.958999 -0.038896 0.716546
6.78074 9.00837 11.19396 2.256537 0.048049 0.553791
9.73834 10.00373 12.45945 0.192250 -0.321517 -0.571269
8.04805 13.04953 15.66370 2.341610 0.872584 -0.736697
10.01644 12.21416 6.75629 0.526183 -0.217681 3.064132
6.38005 16.55808 2.34515 -1.665083 0.346247 -1.284279
7.27937 1.58407 4.11617 -2.035998 0.197179 0.091165
7.09718 13.61949 7.76452 0.350138 -1.858558 1.885105
10.46204 13.16797 13.94407 0.159060 -0.201486 0.158866
6.57544 15.69100 10.38997 0.692898 -0.867015 -0.576972
9.59599 15.92326 12.30472 0.371896 -0.361862 -0.004052
12.48539 1.94901 16.78453 0.791645 1.027601 -1.351014
16.02202 1.43987 6.61905 0.313595 -0.062461 0.275926
12.97513 4.37154 2.17393 -0.655882 -0.493541 -1.649580
15.86413 3.84015 4.27159 1.253469 -0.251534 0.281654
13.43684 1.47330 8.95356 1.432279 0.190563 2.371445
15.24577 1.38220 14.76416 -0.669501 -0.605458 0.051519
12.79728 4.41963 10.67461 -0.602720 0.484403 -0.195243
14.98745 4.45929 13.25727 -2.462694 0.695396 0.162118
13.58465 7.25967 1.11362 0.723067 -0.911171 1.190827
15.95362 6.64489 5.90503 4.257942 0.609197 0.221547
12.95512 8.57581 4.05253 0.177143 4.396997 -2.275427
15.87053 9.80674 4.92681 0.707501 -0.364907 -0.909326
12.47538 7.05121 8.59924 -4.157714 2.326522 2.348690
15.50969 6.68231 15.65549 -0.375642 -0.359950 0.141905
12.18872 9.87413 10.27119 -2.357261 0.412559 -2.898819
16.30981 9.70996 14.27270 2.245983 -1.348324 2.329656
13.00871 13.74336 15.99306 1.353055 0.144589 -1.314348
15.55874 12.87301 6.47734 0.179271 0.582037 -0.086278
14.09803 14.92616 1.84408 0.410424 0.828364 -0.642936
16.05039 15.64159 4.31233 0.066415 -0.244411 -1.047071
12.71669 12.95734 8.67002 -0.801464 0.006319 0.418314
15.96372 12.85993 15.13349 0.173823 -0.343778 0.210680
12.74107 15.72517 10.85497 0.397196 0.518257 0.212237
15.55613 15.38845 12.82047 0.341716 -0.117526 -0.943227
0.33795 16.97257 1.02166 3.859634 0.457161 -0.122044
3.19135 2.99583 5.50828 3.821109 -1.074484 -0.588918
2.26738 2.50968 0.80198 -4.068802 -0.342641 0.852586
4.97428 5.58530 4.98462 -1.447877 -2.734622 2.059889
5.56879 2.97956 3.19162 -1.219950 7.276398 -0.517801
2.81647 0.57603 7.54500 0.177864 4.112643 0.356437
0.40296 2.60329 7.46998 0.036757 -3.917697 0.582686
0.92204 1.10416 10.22139 2.031630 -2.547790 -2.785521
3.98506 2.09356 12.97716 1.362212 1.938048 3.178471
3.04310 3.05632 9.23413 -3.846004 -0.945487 1.418837
4.06629 4.67889 14.77904 3.108003 3.347786 -3.379700
6.49890 4.10846 12.84609 -2.880612 -0.751281 -3.220665
3.81022 4.98051 11.62361 -0.769411 -3.903902 1.421313
2.18717 0.49948 15.28951 1.341886 2.526830 1.926675
16.53276 2.37375 15.99414 0.207700 -3.952186 -0.863231
0.41911 4.96728 0.90801 3.914635 -1.189113 -0.727412
4.82055 12.46695 4.29970 -3.022806 -1.154364 2.246259
4.25216 10.16822 1.98536 3.620569 0.768824 2.680877
2.09051 10.81353 4.21036 1.881347 -0.925609 -3.880960
3.25265 5.10635 7.45367 2.502346 3.298599 0.848932
1.46274 5.48518 9.85444 3.733011 -1.014744 -0.730390
3.09722 7.77779 14.06805 4.656271 -0.003422 1.136292
4.72037 10.70725 14.65144 -3.467140 -0.091214 -2.359722
5.84226 8.25851 12.70307 -3.492478 4.880244 -2.021875
3.28416 9.88784 11.90777 -1.473977 -2.092013 3.564641
2.91109 6.55621 16.80578 -0.219171 -1.730930 -3.879487
0.31157 6.41712 15.15561 -1.767397 -0.558634 4.552221
3.33485 15.05273 5.61040 3.146329 -1.127960 -2.292726
2.44691 14.65645 0.89760 -3.883919 -0.256681 1.300947
5.14329 0.53143 5.29181 -4.354825 -0.996059 1.253426
5.27794 15.27781 3.15492 -0.455097 3.859818 1.071814
2.75166 0.02005 3.16289 0.405539 -3.876698 0.259520
2.36411 12.28146 6.13092 1.959313 2.996960 2.822812
16.84253 13.65132 7.62864 1.076168 -3.331407 -1.800235
3.09696 13.44703 13.37570 2.174092 1.383734 1.675657
4.92095 16.27465 14.18025 -3.680411 1.333574 -1.794836
4.85883 14.87216 11.13647 0.999792 2.154389 1.790609
2.21538 16.42538 12.54399 1.323601 -2.329402 -2.602029
2.05460 11.95506 16.03965 2.233273 3.623071 0.382805
16.70080 14.04168 16.42616 1.638913 -3.956405 -1.208415
6.17079 16.62736 0.52523 1.194585 3.174146 1.955232
9.56837 2.59782 5.25510 -0.751369 2.941697 4.443252
7.90466 2.31110 1.10069 -5.090226 0.368633 -4.321376
10.91129 5.49906 5.58337 -3.822196 -0.954054 0.437501
11.54495 3.33326 3.09758 0.826504 3.611759 0.257689
8.43244 4.95519 3.12001 0.220598 0.193872 0.253628
8.18269 1.43084 7.68676 -3.138439 2.431978 0.119077
5.29423 2.55103 7.90697 -2.229968 -10.120103 3.149852
5.98075 16.75436 8.91257 2.405846 1.423163 2.450900
8.83280 2.86744 13.42426 4.020897 -0.018330 0.470421
7.18174 2.09245 10.55898 -1.131582 2.866707 -2.586779
10.41253 5.74857 13.71944 -2.991247 -0.722319 -1.065817
11.66917 3.31694 11.87503 -1.203536 3.752967 -0.903570
8.97435 4.71021 11.02051 -2.115947 -2.616914 2.858668
8.15278 0.51824 15.38307 0.554794 3.933193 0.900791
6.13558 4.84247 0.50410 2.490264 2.204664 1.332176
8.96179 7.96822 5.66776 3.734608 0.325343 1.339483
6.46098 7.75505 1.65120 -0.199422 1.241814 -3.399126
10.80304 10.47097 6.67702 -2.694900 1.699944 -2.255724
11.26754 9.37705 3.69487 1.119386 -1.144791 3.766940
8.48673 5.58331 7.81412 1.965657 15.774797 7.836705
5.79339 7.01133 7.71925 1.579137 -3.656888 0.020737
6.14732 4.99749 9.86702 4.175013 -0.085734 1.215914
9.69502 8.95292 14.20622 -0.915292 -1.368331 -2.548836
7.89403 7.69778 10.21211 -3.551395 -0.147569 -0.652797
10.88686 11.70051 12.64611 -2.838309 -0.330945 2.370874
10.60052 9.00677 11.05520 0.992981 3.913757 1.709394
7.91988 10.46600 11.86635 1.466091 -3.939151 -0.079959
8.62549 6.65815 16.34250 -2.932005 0.813942 -1.829941
5.69587 7.36152 15.61043 -2.094858 -3.096811 2.219175
6.70778 2.66630 5.42664 4.299104 -2.586999 -1.679127
5.95213 1.16018 3.01421 3.073956 -6.511339 -0.789436
8.21373 12.02901 7.52363 1.078187 3.269746 -0.840794
5.12648 13.11479 7.61397 1.522190 0.617601 -2.598718
9.08498 14.32343 13.26508 4.348645 1.397637 -1.124176
7.57148 14.23634 9.60431 -3.133058 1.639756 -1.703007
10.64600 0.23793 13.46362 -4.019199 0.189357 0.018570
10.75495 15.37776 10.78848 1.598730 1.724442 3.122186
7.80200 16.73516 11.66737 0.810113 -3.549688 -1.225189
9.77513 12.42852 15.47291 -2.095602 2.135365 -3.033857
14.90998 2.59591 5.48965 3.807069 0.309196 -0.270949
13.57810 3.44275 0.49909 -3.142065 -0.834135 1.853526
16.95327 5.11200 5.28330 -3.617983 -0.031457 -0.951440
0.10126 2.79872 3.13497 -0.190013 3.893640 0.024287
14.55321 4.96655 3.28018 -0.709832 -4.029381 -1.080690
14.97034 0.54586 8.07126 -0.822798 3.715321 -1.425337
13.04364 0.66434 10.66598 0.497118 -2.350274 -2.966106
14.62017 2.52159 13.25998 2.073835 1.739077 2.980441
13.78108 3.38621 9.24053 -2.217578 -1.819928 2.368473
14.32389 5.37176 14.80409 3.304309 0.841687 -1.138715
14.16983 5.35043 11.70723 -1.128996 -4.205535 1.324024
13.60316 0.73428 15.68665 1.409187 3.957844 0.057727
10.82464 2.62788 15.85772 0.695171 -3.246867 -1.173638
12.24393 6.00181 1.66090 4.135384 -0.834921 0.527304
16.88658 8.34628 5.73985 -4.057034 0.323490 -1.715999
14.02729 8.51481 2.47978 -3.304400 -2.514793 0.621886
16.58900 11.56828 5.45233 -3.731380 -0.957197 1.435263
16.25955 9.74057 3.08810 2.529062 1.901374 3.232666
13.95630 9.61089 5.33263 1.525723 -1.447525 -3.259208
10.73578 7.61800 8.16332 -0.463723 -3.563997 -3.677048
11.62360 5.77871 9.82065 3.129333 -2.699155 -0.029852
15.01979 8.53965 15.24321 4.067947 -1.110793 -1.492441
12.60501 9.01786 8.59098 -0.833267 0.916552 3.123633
16.92807 11.19782 15.33907 -3.844357 0.300160 -2.401225
0.84340 8.80303 13.65655 -2.182042 3.270819 -1.356879
15.21386 6.41560 0.52249 -2.765961 2.509058 -2.309882
14.83865 14.34316 5.32055 3.518448 -0.605965 0.621125
13.96734 15.20415 16.91338 -1.561105 -2.788014 1.322491
16.95649 0.05470 5.49100 -3.514798 0.035439 0.077109
0.48672 14.73611 3.40316 -0.423942 4.125216 -0.509230
14.99808 16.36346 2.84161 0.300292 -3.490214 1.004066
14.04950 11.93056 7.52201 0.582017 3.703186 0.084593
11.17322 13.55082 7.62262 0.763821 -3.928518 0.198003
11.94694 11.85340 10.14795 2.172837 -1.209203 -3.080781
16.20213 13.57609 13.32610 -1.762165 2.199886 2.852450
13.63798 14.61775 9.42451 -3.524410 -1.046545 1.173671
16.27525 16.78419 14.09058 -3.396896 0.460606 -1.022429
16.35059 15.64303 11.05752 1.873765 0.717842 3.539746
13.54044 15.31677 12.64403 2.484760 0.974921 -3.227686
14.17244 12.38956 15.48019 1.825144 3.636857 0.011224
12.03291 14.28461 14.40030 -1.340175 -3.110748 2.051885
2.77551 4.86940 2.92013 -0.101323 -2.487373 0.402033
0.64133 12.32623 1.86314 0.606454 0.714227 -0.190393
5.25426 2.12088 15.97891 0.543771 -2.309470 -0.489277
6.01879 3.94291 7.17601 -2.638562 5.490085 -0.339324
0.60385 11.31012 11.92919 3.282364 0.321295 -0.293780
4.67639 13.56058 16.07162 -0.342620 -0.375242 -0.081570
2.13754 15.33274 9.62053 -1.980420 5.207612 1.200103
8.74505 10.80411 4.57587 0.595067 -3.517433 1.566148
8.65065 2.42069 3.15241 -0.873534 -3.038634 -0.246682
7.56097 14.93567 6.50107 1.680384 -1.890141 1.263471
11.90852 0.96056 1.27580 0.671470 0.094428 -0.638176
12.56872 6.83832 4.66433 -9.073675 5.478662 -3.069963
13.56175 7.36946 10.09067 1.470886 -0.965459 -0.686642
13.63994 9.58437 11.43289 -2.902526 0.415353 -0.042660
2.01920 3.93661 15.49955 -0.709285 0.718444 0.228495
0.81193 8.56587 10.60556 0.772622 -0.020525 1.441861
8.29755 4.36790 7.21936 2.681187 -3.745957 -1.338701
6.30652 10.14426 16.65790 -2.240512 -3.978885 -1.228109
8.18231 16.17469 2.73219 -0.186320 -1.035498 -3.017233
7.96878 0.00876 4.90077 -0.761460 1.993759 2.086258
4.05674 7.05852 9.69339 -1.502516 -0.340878 -0.171715
1.29700 3.16328 11.80730 1.955577 -0.871846 -1.089041
7.42622 6.80852 13.34668 1.869294 -0.427624 1.061114
4.86253 9.23836 5.08520 -1.221437 -0.192672 0.952379
2.02840 9.37283 1.26680 -1.670445 -1.703106 0.544219
15.51019 6.31555 7.96689 0.399792 -1.129170 0.333375
1.59240 7.89382 7.67065 -0.866413 -1.180806 -0.331160
1.02064 10.77009 8.69804 -0.946114 0.862934 -1.068106
2.83980 13.68912 9.03339 2.784583 -6.884721 -3.290626
7.43270 10.75157 2.64623 -1.575800 -1.732821 -3.021327
7.04451 11.96736 0.19215 2.618889 5.515353 2.359451
9.76685 12.84071 4.73275 4.234264 5.934051 0.627830
8.09622 15.12416 16.16749 1.376922 -0.892680 0.606040
15.14419 13.10812 2.19651 0.387582 0.414732 -0.742609
5.33368 9.80959 9.84973 -0.305346 1.057681 0.773155
7.00687 12.79322 13.81657 -0.820577 -1.887771 -0.305919
12.12085 14.72955 2.61159 -0.682161 2.113917 0.802804
11.72531 1.30054 7.69714 0.709281 0.057135 -1.212214
0.10132 4.74136 13.15578 -3.149968 1.728520 1.769817
14.17363 6.67896 4.84134 14.072302 -0.696754 1.537126
15.29617 10.50409 12.57906 0.029438 0.743005 4.214101
12.78460 8.35982 16.47275 0.464980 0.504339 -0.035060
11.62012 12.89707 0.35625 0.237798 0.241229 0.551426
3.29800 5.42183 2.15017 0.455053 0.149484 -0.572505
1.68799 12.45995 2.12510 1.488035 -0.586059 -0.267098
4.61898 2.41848 16.81928 -0.153462 -0.150810 0.212046
2.22641 5.59907 3.50553 -0.372201 0.187470 0.502353
0.21768 11.68069 1.10666 0.179706 -1.181846 -1.229107
5.58088 3.02015 15.46389 0.148022 0.229775 -0.262893
6.10590 8.98315 4.67204 0.319287 0.333105 -0.578747
2.29226 10.08992 0.17028 -0.268864 0.899027 -0.076260
15.01322 7.44718 8.51112 0.398845 0.468872 -0.748161
2.43820 8.88980 7.40330 0.842859 -0.182427 0.081902
1.99781 10.45941 9.57539 0.564337 0.983474 -0.358885
3.97471 12.98731 9.14982 1.102292 -1.636129 -0.628159
6.92893 11.98003 2.88594 -0.581550 -0.051048 0.122360
7.28034 12.53664 1.36502 1.109343 2.525562 0.230522
8.50673 13.23888 4.53802 -0.222095 -0.062985 0.335730
6.99701 15.71882 15.68735 -0.342233 -0.855280 -0.441304
14.41900 12.31340 2.97330 -1.007298 0.157270 0.388756
5.90180 10.03823 8.65772 0.920930 -0.121837 -0.048502
6.90970 13.95526 13.16577 0.293255 0.562344 0.431182
11.94290 13.48423 3.05705 0.663605 -0.362125 -0.073006
10.64239 1.06358 8.44071 0.029217 -0.083584 0.876081
0.36307 5.83776 12.43299 -0.575600 0.387266 -0.222132
13.52094 5.52826 5.09798 3.893492 -2.776449 2.077988
16.00434 10.25331 11.48420 0.453802 -0.529969 0.318648
11.47713 8.12780 16.37345 -0.663048 -0.618302 0.613885
11.71301 11.56146 0.28893 0.415150 -0.348437 -0.762640
6.98347 4.06950 6.75246 -2.282520 0.196330 -0.759955
6.07445 3.76703 8.24844 1.028723 2.398333 0.863912
5.54885 3.08656 6.68286 0.007275 1.893596 -2.864564
16.92473 11.44271 12.74394 0.436538 1.000614 0.390011
1.37741 12.07636 11.98324 0.390793 0.373742 -0.048883
0.07543 11.40331 10.99194 -0.070214 0.420719 -0.460313
5.72458 13.50766 15.74902 -0.605948 0.239532 -0.016547
4.31704 14.59146 16.00589 -0.195137 0.085233 -0.102845
4.60919 13.22632 0.11198 -0.079678 0.043954 0.086229
1.48205 14.57865 9.19432 -2.529663 1.392878 0.586150
2.50789 15.99029 8.83046 0.097439 0.401121 -0.099053
2.98149 14.85667 10.11988 0.345916 2.095468 2.378242
7.85672 10.27450 4.25387 -0.138614 -1.062608 1.462115
8.47871 11.48784 5.36334 -1.144350 -1.080851 0.503547
9.16065 11.38159 3.74153 -0.305352 -1.435600 -0.144734
9.56393 2.40615 3.74741 0.049707 -0.714779 -0.941940
8.81227 1.87980 2.21901 0.772583 -0.224956 0.477776
8.38344 3.45071 2.96321 1.046054 0.115155 0.331252
6.92513 15.51876 7.14506 -1.202957 0.432487 1.158868
7.34760 14.09859 5.83515 -0.523460 -0.890329 -0.066554
6.96540 15.45517 5.75273 -0.506789 0.584536 -0.633124
12.59688 1.13298 2.11377 0.006753 -0.008859 -0.040280
10.91428 1.28435 1.54234 -0.483649 0.205724 0.151824
11.89955 16.89960 1.02750 -0.064529 -0.271417 -0.175600
13.04709 6.10071 3.99895 -3.684198 -0.462642 -2.717624
12.93661 6.73041 5.69261 -3.494486 0.798995 2.116017
11.48751 6.69426 4.65981 -1.064386 -0.622124 0.268718
14.08945 8.30194 9.95657 0.451073 -0.342602 -0.600929
12.93649 7.42900 10.97868 -0.536217 -0.519526 -0.368677
14.26709 6.55804 10.19825 0.351139 -0.391750 0.327550
13.43858 10.08807 12.39537 -1.309285 -0.291631 -0.770116
13.78123 8.53239 11.60717 0.252072 0.348754 0.942955
14.53725 9.99595 10.99546 -0.954763 -0.147738 -1.591536
2.25916 4.19601 14.46367 -0.568674 -0.239045 0.339681
2.90690 3.57379 16.00804 -0.110560 0.028356 0.049573
1.25379 3.17282 15.51706 -0.680549 0.031385 -0.169591
1.35464 7.61882 10.58545 -0.227630 -0.213492 0.056527
16.74314 8.37321 10.69970 -0.275464 -0.154392 0.019043
1.00907 9.08670 9.66479 -0.322529 -0.877299 0.416189
7.89126 5.14875 6.54889 -0.853783 -1.464287 -4.129963
7.71681 4.32895 8.14871 -0.812329 -3.311121 1.219444
9.37069 4.56715 7.42799 2.936339 -3.477615 -1.469637
5.69978 11.04741 16.43639 -0.690017 -1.893768 -0.745797
7.35758 10.35510 16.47077 0.280179 -1.716852 -0.658984
5.97163 9.33013 16.02356 -0.262508 -0.554723 -0.391664
8.71910 15.96523 1.80609 0.022837 -0.236172 -0.452990
8.64802 0.02234 3.22190 0.248787 -0.395646 -1.223868
8.23317 15.30448 3.38229 0.446548 -0.319111 -0.317744
9.02634 16.92705 4.67483 0.290915 -0.196453 0.839966
7.43206 16.14737 4.49963 0.005288 0.546485 0.654031
7.83111 0.05840 5.97701 0.162444 0.255808 0.184920
4.83051 6.31096 9.81372 -0.199535 -0.115690 0.374797
4.46351 7.91532 9.15992 -0.344291 -0.208275 0.022909
3.68366 7.36037 10.67612 -0.008825 0.082548 0.114155
1.43017 2.09329 11.64979 0.383054 0.031923 -0.003808
1.56672 3.39237 12.84572 0.447737 -0.588657 -0.530791
0.25940 3.43333 11.62407 0.296427 -0.614704 -0.668568
6.56129 6.89645 14.01323 0.574197 -0.078005 -0.208130
7.39701 7.56700 12.55952 1.050610 -0.679477 0.421362
7.43402 5.83761 12.88296 0.162605 -0.441335 -0.059715
-----------------------------------------------------------------------------------
total drift: 0.034367 0.026020 -0.068401
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.5911786509 eV
energy without entropy= -1798.5270779358 energy(sigma->0) = -1798.56981175
d Force = 0.1810870E-01[ 0.181E-01, 0.181E-01] d Energy = 0.1808635E-01 0.223E-04
d Force =-0.8255512E-01[-0.826E-01,-0.825E-01] d Ewald =-0.8255514E-01 0.147E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 51 -------------------------------------------
--------------------------------------------
Iteration 51( 1) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 51( 2) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 51( 3) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 51( 4) number of electron 1312.0000261 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9753333 -503.5707359 -538.4997461 -6.0669336 -3.5286935 40.8293579
in kB -172.5040275 -164.2193399 -175.6100316 -1.9784863 -1.1507414 13.3148528
external PRESSURE = -170.7777997 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.79 kB
total pressure = -167.99 kB
Total+kin. -169.580 -161.567 -172.818 -2.143 -0.979 13.252
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12334 1.34523 16.78393 0.209963 -0.739731 0.045929
4.13971 1.63371 6.54794 -2.355254 -0.986996 -1.506418
1.38170 3.74959 1.97388 -1.245486 -0.294159 -0.761106
4.15973 4.05723 4.13882 0.778582 0.488846 1.242364
1.77559 1.76751 8.61341 0.018561 0.972028 0.081382
4.09317 1.03226 14.66293 -0.990049 -0.754903 -1.363809
2.40344 4.13323 10.64719 0.666995 0.787425 -1.507181
4.58303 3.98323 13.03690 0.228094 -0.096112 -0.462364
1.39529 5.48068 16.38361 -1.155687 1.145094 0.817404
4.99442 5.44723 6.84658 -2.383979 1.247044 -1.047710
0.97992 10.59660 2.66114 -0.669448 -0.156060 2.136356
3.99308 10.73255 3.83775 -1.091986 1.031042 -1.759066
2.62950 6.34389 8.69283 0.749174 -2.237408 -0.142542
3.99750 6.59446 15.27546 -0.729186 0.446423 0.567762
1.40264 9.62110 12.04773 1.048729 -0.700752 1.684083
4.21224 9.19594 13.33775 -0.215380 0.310940 -0.468683
1.24470 13.26423 0.27497 -0.167975 1.151778 -0.982375
4.00689 13.25968 5.88492 -1.341378 -0.475953 -0.255710
1.52874 15.85481 2.12789 -0.352219 0.249025 -0.149849
4.10904 16.17572 4.30133 -0.378849 0.036042 -0.357831
1.48638 12.63322 7.77857 -0.663777 -0.337360 -3.384204
3.62810 12.44476 15.00113 -1.460646 -0.712839 -1.274825
1.20345 16.34121 10.87271 -2.651029 2.411091 2.588602
3.83946 15.29139 12.83186 -0.707461 -0.083137 0.278630
6.88218 1.21140 16.74603 0.776877 -0.818738 0.224817
8.16570 2.78769 6.40964 1.635648 -4.982466 -1.724776
7.01172 3.81410 2.00588 -0.832355 0.423342 -1.140146
10.06115 4.15634 4.24898 0.528965 -0.137695 -0.445243
6.65343 1.48809 8.77071 1.002989 -1.322055 1.488567
9.64549 1.55709 14.56499 0.101378 0.167495 -0.426342
7.19043 3.98427 11.03336 0.143685 -0.602084 0.456856
9.97498 4.17298 12.52960 0.329025 0.318843 0.170865
6.73046 6.66227 0.02231 0.716626 -0.232576 0.576712
9.77732 6.67124 6.79600 2.082960 3.095602 -0.329062
6.05965 9.65070 1.45384 -2.302952 -1.676709 0.436372
10.02350 9.58448 5.20383 0.911510 -0.438975 0.573804
7.09455 6.38479 8.92128 -1.930363 1.758226 1.596398
8.99312 7.03223 14.35415 1.959418 -0.039913 0.718081
6.78074 9.00835 11.19395 2.256234 0.047672 0.554577
9.73836 10.00369 12.45940 0.191567 -0.323519 -0.571095
8.04805 13.04952 15.66375 2.337921 0.874490 -0.734237
10.01644 12.21418 6.75638 0.525913 -0.218605 3.062356
6.38003 16.55808 2.34515 -1.665932 0.346615 -1.284325
7.27940 1.58409 4.11618 -2.035730 0.195794 0.091053
7.09715 13.61943 7.76453 0.349870 -1.857972 1.884801
10.46207 13.16802 13.94402 0.154839 -0.202152 0.155636
6.57548 15.69105 10.38996 0.693323 -0.866993 -0.576587
9.59596 15.92323 12.30475 0.372829 -0.360112 -0.006422
12.48539 1.94901 16.78450 0.793605 1.030209 -1.353849
16.02206 1.43985 6.61903 0.312569 -0.061933 0.278002
12.97510 4.37152 2.17391 -0.656094 -0.491536 -1.648531
15.86412 3.84014 4.27161 1.253243 -0.252149 0.281044
13.43686 1.47328 8.95352 1.431284 0.190284 2.371889
15.24577 1.38219 14.76412 -0.668120 -0.603718 0.050355
12.79727 4.41967 10.67460 -0.602782 0.483044 -0.196304
14.98744 4.45927 13.25727 -2.461589 0.695804 0.162672
13.58470 7.25970 1.11364 0.722753 -0.911599 1.191221
15.95364 6.64494 5.90506 4.260366 0.611291 0.225950
12.95514 8.57584 4.05260 0.173102 4.398667 -2.278986
15.87057 9.80669 4.92683 0.706833 -0.364964 -0.910406
12.47532 7.05125 8.59922 -4.156952 2.326694 2.350222
15.50971 6.68232 15.65546 -0.375666 -0.360113 0.142830
12.18872 9.87414 10.27118 -2.355794 0.412496 -2.899621
16.30985 9.70995 14.27266 2.245101 -1.348770 2.328479
13.00872 13.74335 15.99305 1.357461 0.146348 -1.321048
15.55875 12.87297 6.47733 0.180562 0.580220 -0.083753
14.09807 14.92614 1.84406 0.417838 0.829302 -0.643945
16.05042 15.64158 4.31237 0.071336 -0.244981 -1.043535
12.71665 12.95735 8.67006 -0.800557 0.007234 0.419026
15.96369 12.85991 15.13348 0.180277 -0.343730 0.208997
12.74109 15.72516 10.85496 0.396975 0.519586 0.211582
15.55613 15.38846 12.82049 0.341284 -0.116069 -0.945142
0.33793 16.97257 1.02170 3.859117 0.456440 -0.121813
3.19138 2.99589 5.50831 3.820799 -1.074703 -0.588860
2.26733 2.50967 0.80192 -4.068403 -0.343057 0.852532
4.97428 5.58523 4.98463 -1.448300 -2.734271 2.059411
5.56873 2.97959 3.19167 -1.220919 7.275821 -0.516771
2.81648 0.57603 7.54498 0.178056 4.112940 0.356556
0.40297 2.60324 7.47005 0.037208 -3.917373 0.582294
0.92199 1.10415 10.22140 2.032739 -2.548210 -2.785608
3.98506 2.09355 12.97717 1.362009 1.938443 3.178161
3.04310 3.05631 9.23414 -3.845936 -0.945284 1.418934
4.06628 4.67899 14.77905 3.107940 3.347722 -3.379860
6.49886 4.10847 12.84608 -2.880755 -0.751117 -3.220821
3.81017 4.98054 11.62364 -0.769161 -3.904221 1.421079
2.18719 0.49945 15.28948 1.342152 2.526779 1.926504
16.53284 2.37376 15.99410 0.207099 -3.952603 -0.862983
0.41914 4.96729 0.90802 3.914615 -1.189248 -0.727064
4.82054 12.46700 4.29974 -3.023100 -1.153885 2.247176
4.25210 10.16827 1.98540 3.620545 0.768486 2.680834
2.09051 10.81354 4.21034 1.881108 -0.925643 -3.880421
3.25263 5.10638 7.45366 2.502528 3.298779 0.849227
1.46275 5.48520 9.85447 3.732921 -1.014798 -0.730467
3.09725 7.77782 14.06803 4.656665 -0.003135 1.136123
4.72040 10.70730 14.65150 -3.467135 -0.090949 -2.360193
5.84222 8.25858 12.70300 -3.490628 4.878865 -2.021421
3.28416 9.88786 11.90776 -1.473882 -2.092293 3.564309
2.91108 6.55616 16.80573 -0.218815 -1.730592 -3.879364
0.31160 6.41711 15.15567 -1.767301 -0.558224 4.552030
3.33489 15.05279 5.61040 3.145814 -1.127790 -2.292758
2.44695 14.65638 0.89761 -3.884474 -0.255811 1.300596
5.14326 0.53151 5.29181 -4.354526 -0.995834 1.253800
5.27796 15.27783 3.15487 -0.454237 3.859681 1.071539
2.75169 0.02000 3.16280 0.404555 -3.876502 0.259871
2.36407 12.28146 6.13093 1.959444 2.997053 2.823639
16.84251 13.65129 7.62864 1.075402 -3.331243 -1.801171
3.09695 13.44706 13.37570 2.174370 1.383567 1.675344
4.92098 16.27472 14.18021 -3.680759 1.333375 -1.794700
4.85885 14.87216 11.13652 0.999027 2.154302 1.790062
2.21536 16.42537 12.54395 1.323964 -2.329357 -2.602221
2.05462 11.95504 16.03967 2.233007 3.623349 0.382440
16.70084 14.04166 16.42617 1.635929 -3.955927 -1.209157
6.17080 16.62741 0.52518 1.194740 3.173760 1.955624
9.56832 2.59781 5.25517 -0.751171 2.940702 4.441682
7.90467 2.31112 1.10063 -5.089696 0.368309 -4.321058
10.91128 5.49906 5.58331 -3.820957 -0.952251 0.437253
11.54494 3.33326 3.09756 0.827778 3.610322 0.256679
8.43246 4.95518 3.12005 0.220499 0.191188 0.253787
8.18272 1.43088 7.68684 -3.139457 2.432325 0.118058
5.29426 2.55099 7.90698 -2.229834 -10.122358 3.149853
5.98078 16.75448 8.91253 2.405594 1.422382 2.451744
8.83276 2.86747 13.42430 4.021254 -0.018504 0.470893
7.18173 2.09245 10.55899 -1.132221 2.867031 -2.586879
10.41255 5.74859 13.71945 -2.991376 -0.722493 -1.065958
11.66920 3.31695 11.87503 -1.203982 3.753431 -0.902931
8.97435 4.71018 11.02047 -2.116370 -2.616463 2.859147
8.15282 0.51827 15.38306 0.555138 3.933317 0.900743
6.13559 4.84245 0.50411 2.489959 2.204692 1.331528
8.96172 7.96817 5.66776 3.735055 0.324664 1.341280
6.46100 7.75507 1.65121 -0.200610 1.240809 -3.399364
10.80304 10.47098 6.67697 -2.694285 1.699919 -2.254111
11.26752 9.37705 3.69479 1.120892 -1.143809 3.768330
8.48664 5.58329 7.81415 1.963759 15.767183 7.834820
5.79337 7.01129 7.71927 1.579261 -3.656046 0.021347
6.14725 4.99751 9.86706 4.175643 -0.085414 1.215889
9.69501 8.95289 14.20627 -0.915193 -1.367372 -2.549999
7.89404 7.69780 10.21213 -3.551663 -0.146958 -0.652744
10.88692 11.70051 12.64612 -2.838110 -0.329304 2.372170
10.60050 9.00678 11.05517 0.992355 3.914169 1.710181
7.91986 10.46597 11.86628 1.466117 -3.938592 -0.080246
8.62554 6.65812 16.34247 -2.932094 0.813251 -1.831257
5.69588 7.36149 15.61038 -2.095750 -3.096847 2.218789
6.70783 2.66632 5.42668 4.298188 -2.587639 -1.680648
5.95218 1.16010 3.01415 3.074186 -6.509519 -0.788965
8.21378 12.02892 7.52358 1.078240 3.270068 -0.839765
5.12645 13.11479 7.61396 1.522303 0.617358 -2.597925
9.08497 14.32352 13.26508 4.349599 1.395539 -1.122893
7.57149 14.23630 9.60441 -3.133528 1.639692 -1.703254
10.64601 0.23795 13.46359 -4.019251 0.189128 0.019372
10.75496 15.37770 10.78856 1.597978 1.723893 3.123113
7.80197 16.73514 11.66737 0.809905 -3.549897 -1.224894
9.77508 12.42856 15.47286 -2.091644 2.135659 -3.033655
14.91004 2.59588 5.48964 3.806830 0.308724 -0.271262
13.57808 3.44269 0.49905 -3.142940 -0.835981 1.853068
16.95327 5.11196 5.28333 -3.619791 -0.028558 -0.951134
0.10135 2.79867 3.13505 -0.190378 3.893747 0.023779
14.55321 4.96647 3.28016 -0.709718 -4.028559 -1.079704
14.97033 0.54580 8.07121 -0.821745 3.715132 -1.426161
13.04363 0.66432 10.66596 0.497378 -2.350633 -2.965884
14.62019 2.52161 13.26007 2.073567 1.738474 2.980454
13.78102 3.38625 9.24045 -2.216751 -1.819210 2.368775
14.32394 5.37174 14.80413 3.303825 0.841671 -1.139175
14.16986 5.35047 11.70721 -1.128923 -4.205469 1.324412
13.60308 0.73437 15.68665 1.408032 3.956793 0.059157
10.82466 2.62786 15.85778 0.696232 -3.247212 -1.172174
12.24390 6.00184 1.66094 4.135620 -0.836346 0.527107
16.88656 8.34622 5.73986 -4.056802 0.322829 -1.715824
14.02725 8.51491 2.47981 -3.303284 -2.514750 0.622297
16.58895 11.56835 5.45231 -3.731494 -0.956678 1.435500
16.25950 9.74058 3.08814 2.528570 1.901427 3.233175
13.95632 9.61084 5.33265 1.526128 -1.448484 -3.258626
10.73574 7.61800 8.16334 -0.463289 -3.563878 -3.676933
11.62361 5.77866 9.82065 3.129433 -2.698116 -0.029883
15.01984 8.53967 15.24323 4.067787 -1.110287 -1.493017
12.60502 9.01786 8.59096 -0.833072 0.915587 3.124149
16.92805 11.19784 15.33909 -3.845179 0.301506 -2.400874
0.84343 8.80301 13.65653 -2.181859 3.270889 -1.357167
15.21381 6.41561 0.52245 -2.765152 2.508696 -2.309129
14.83865 14.34312 5.32055 3.517460 -0.604457 0.619068
13.96733 15.20414 16.91349 -1.563246 -2.788310 1.324152
16.95649 0.05471 5.49100 -3.515935 0.034523 0.075980
0.48671 14.73616 3.40320 -0.426649 4.125077 -0.508628
14.99812 16.36339 2.84157 0.295217 -3.491076 1.002036
14.04944 11.93060 7.52203 0.582105 3.703112 0.083929
11.17321 13.55081 7.62259 0.763776 -3.928658 0.197652
11.94702 11.85344 10.14801 2.172183 -1.210108 -3.080883
16.20214 13.57613 13.32613 -1.763060 2.198787 2.853539
13.63793 14.61774 9.42447 -3.524240 -1.047131 1.173612
16.27521 16.78422 14.09052 -3.397189 0.460232 -1.021650
16.35056 15.64310 11.05750 1.874360 0.717156 3.540351
13.54043 15.31683 12.64398 2.485340 0.974436 -3.226763
14.17242 12.38956 15.48020 1.820277 3.637852 0.013472
12.03288 14.28462 14.40030 -1.338309 -3.111967 2.056641
2.77557 4.86938 2.92015 -0.103046 -2.490275 0.401974
0.64145 12.32625 1.86314 0.604696 0.715779 -0.189310
5.25428 2.12085 15.97892 0.540677 -2.309864 -0.485938
6.01882 3.94304 7.17595 -2.640205 5.487469 -0.342282
0.60391 11.31014 11.92919 3.292174 0.320041 -0.298438
4.67634 13.56057 16.07153 -0.337666 -0.371686 -0.079904
2.13753 15.33279 9.62055 -1.974047 5.205501 1.197536
8.74508 10.80404 4.57591 0.596450 -3.522124 1.558275
8.65069 2.42063 3.15234 -0.870174 -3.040663 -0.246458
7.56097 14.93563 6.50105 1.683023 -1.895191 1.256135
11.90855 0.96057 1.27579 0.680678 0.091459 -0.635846
12.56862 6.83823 4.66429 -9.054239 5.476863 -3.069706
13.56176 7.36944 10.09073 1.461588 -0.967136 -0.686379
13.63994 9.58434 11.43286 -2.910778 0.424141 -0.034566
2.01920 3.93658 15.49948 -0.708712 0.723702 0.227906
0.81188 8.56587 10.60559 0.775002 -0.021467 1.437395
8.29760 4.36790 7.21937 2.686299 -3.738954 -1.338888
6.30655 10.14420 16.65790 -2.247699 -3.971194 -1.229828
8.18231 16.17476 2.73220 -0.185042 -1.036459 -3.019374
7.96878 0.00864 4.90084 -0.767604 1.994759 2.082196
4.05679 7.05848 9.69344 -1.506598 -0.337554 -0.172807
1.29709 3.16334 11.80724 1.957583 -0.874987 -1.084454
7.42615 6.80845 13.34670 1.867825 -0.416341 1.063792
4.86260 9.23836 5.08514 -1.225640 -0.192056 0.954633
2.02844 9.37281 1.26688 -1.670859 -1.702947 0.544501
15.51016 6.31551 7.96690 0.397349 -1.123648 0.335564
1.59241 7.89382 7.67064 -0.867054 -1.181890 -0.330618
1.02061 10.77007 8.69802 -0.941159 0.862470 -1.063987
2.83986 13.68912 9.03337 2.783412 -6.878763 -3.287178
7.43270 10.75160 2.64623 -1.578711 -1.727585 -3.019668
7.04451 11.96737 0.19213 2.618280 5.512205 2.352001
9.76686 12.84070 4.73278 4.237091 5.936614 0.628278
8.09620 15.12420 16.16749 1.378330 -0.893408 0.605580
15.14417 13.10812 2.19643 0.390230 0.419725 -0.746972
5.33363 9.80958 9.84976 -0.304786 1.057980 0.772145
7.00692 12.79320 13.81660 -0.819642 -1.891337 -0.305115
12.12082 14.72957 2.61156 -0.684372 2.112686 0.801619
11.72531 1.30059 7.69713 0.710833 0.057962 -1.214219
0.10131 4.74141 13.15581 -3.150501 1.727544 1.769347
14.17367 6.67895 4.84136 14.057030 -0.699557 1.532154
15.29622 10.50409 12.57907 0.027333 0.743702 4.220292
12.78461 8.35978 16.47276 0.470448 0.506060 -0.035400
11.62017 12.89709 0.35624 0.234504 0.240683 0.552418
3.29770 5.42199 2.15021 0.457577 0.150615 -0.574905
1.68807 12.45994 2.12498 1.490234 -0.586571 -0.266695
4.61898 2.41837 16.81946 -0.151582 -0.151380 0.208983
2.22637 5.59896 3.50542 -0.373931 0.189316 0.504925
0.21818 11.68050 1.10671 0.179564 -1.184007 -1.231911
5.58078 3.02009 15.46388 0.148583 0.231501 -0.263333
6.10577 8.98313 4.67194 0.323250 0.332355 -0.580153
2.29207 10.09001 0.17040 -0.268619 0.898975 -0.076814
15.01326 7.44742 8.51128 0.401050 0.463671 -0.750690
2.43819 8.88974 7.40334 0.843742 -0.181200 0.081563
1.99811 10.45950 9.57539 0.559829 0.984269 -0.362403
3.97478 12.98717 9.14967 1.101405 -1.634603 -0.627754
6.92892 11.98030 2.88583 -0.579950 -0.055322 0.121242
7.28025 12.53659 1.36479 1.110482 2.528315 0.236160
8.50680 13.23884 4.53796 -0.223118 -0.062627 0.335241
6.99690 15.71861 15.68735 -0.342367 -0.854352 -0.441398
14.41927 12.31340 2.97307 -1.011588 0.153027 0.393301
5.90167 10.03827 8.65768 0.920675 -0.121945 -0.047914
6.90933 13.95498 13.16564 0.293682 0.565332 0.429729
11.94291 13.48430 3.05697 0.662988 -0.363429 -0.070956
10.64245 1.06326 8.44056 0.028030 -0.084122 0.876860
0.36279 5.83781 12.43297 -0.575398 0.387697 -0.222340
13.52095 5.52833 5.09812 3.892419 -2.776708 2.077231
16.00433 10.25342 11.48443 0.456457 -0.531047 0.313897
11.47739 8.12757 16.37328 -0.667867 -0.619482 0.613366
11.71323 11.56152 0.28884 0.415433 -0.348274 -0.761245
6.98342 4.06941 6.75223 -2.281566 0.197833 -0.758969
6.07406 3.76717 8.24837 1.029258 2.398000 0.864368
5.54887 3.08668 6.68273 0.007328 1.895518 -2.861426
16.92530 11.44286 12.74384 0.427910 1.001436 0.399580
1.37753 12.07631 11.98313 0.391551 0.373407 -0.049351
0.07542 11.40348 10.99219 -0.072677 0.420850 -0.465179
5.72476 13.50772 15.74902 -0.611867 0.240172 -0.015334
4.31688 14.59156 16.00616 -0.193682 0.081470 -0.103340
4.60922 13.22616 0.11191 -0.079712 0.044261 0.084661
1.48217 14.57874 9.19427 -2.531255 1.391094 0.584928
2.50799 15.99049 8.83054 0.096229 0.398605 -0.097184
2.98151 14.85696 10.12012 0.345547 2.092692 2.375372
7.85671 10.27462 4.25404 -0.138640 -1.064313 1.461990
8.47877 11.48768 5.36307 -1.145708 -1.074492 0.511592
9.16073 11.38178 3.74162 -0.306561 -1.438842 -0.143231
9.56396 2.40605 3.74753 0.047729 -0.715995 -0.942952
8.81226 1.87953 2.21892 0.771943 -0.221588 0.480630
8.38379 3.45082 2.96353 1.043209 0.115831 0.328162
6.92527 15.51860 7.14488 -1.207201 0.436981 1.164100
7.34765 14.09838 5.83524 -0.522794 -0.888233 -0.065519
6.96535 15.45514 5.75266 -0.505882 0.582383 -0.631720
12.59710 1.13296 2.11381 0.003245 -0.009465 -0.043279
10.91453 1.28450 1.54210 -0.490260 0.207214 0.154915
11.89957 16.89960 1.02746 -0.065067 -0.270881 -0.175561
13.04716 6.10050 3.99888 -3.685490 -0.461326 -2.715202
12.93647 6.73062 5.69270 -3.492021 0.796848 2.116277
11.48735 6.69426 4.65995 -1.065684 -0.622668 0.270572
14.08933 8.30174 9.95665 0.454910 -0.335782 -0.601871
12.93637 7.42903 10.97866 -0.535771 -0.519126 -0.368799
14.26686 6.55806 10.19836 0.355210 -0.395943 0.327799
13.43838 10.08817 12.39555 -1.306555 -0.295455 -0.777787
13.78147 8.53264 11.60728 0.252043 0.340435 0.943655
14.53707 9.99595 10.99556 -0.949397 -0.144464 -1.593698
2.25909 4.19619 14.46360 -0.568348 -0.239803 0.340624
2.90678 3.57391 16.00811 -0.107799 0.027165 0.049849
1.25390 3.17287 15.51702 -0.683659 0.028331 -0.169762
1.35475 7.61888 10.58506 -0.228741 -0.212751 0.058406
16.74312 8.37309 10.69959 -0.275803 -0.154487 0.019082
1.00916 9.08664 9.66472 -0.323729 -0.876863 0.418276
7.89105 5.14872 6.54868 -0.850454 -1.467135 -4.124302
7.71670 4.32852 8.14865 -0.809119 -3.307841 1.217481
9.37113 4.56717 7.42780 2.925614 -3.475907 -1.470427
5.69940 11.04747 16.43616 -0.682446 -1.900814 -0.742820
7.35756 10.35510 16.47058 0.278975 -1.717013 -0.659206
5.97152 9.32996 16.02385 -0.262969 -0.555924 -0.392734
8.71916 15.96531 1.80612 0.022348 -0.236447 -0.453418
8.64821 0.02225 3.22183 0.248823 -0.393201 -1.221584
8.23311 15.30457 3.38221 0.446784 -0.320875 -0.316517
9.02624 16.92699 4.67503 0.295255 -0.197397 0.838432
7.43189 16.14733 4.49957 0.006876 0.548165 0.655080
7.83097 0.05837 5.97697 0.162110 0.255646 0.187680
4.83049 6.31106 9.81373 -0.196435 -0.119210 0.375385
4.46350 7.91512 9.15968 -0.344469 -0.207630 0.024439
3.68357 7.36025 10.67617 -0.007842 0.083320 0.113039
1.43010 2.09326 11.64996 0.382949 0.033372 -0.005131
1.56709 3.39214 12.84576 0.445184 -0.587256 -0.533819
0.25955 3.43349 11.62407 0.295556 -0.614573 -0.668085
6.56128 6.89649 14.01350 0.576152 -0.077300 -0.211697
7.39735 7.56673 12.55918 1.048600 -0.680306 0.424157
7.43393 5.83781 12.88308 0.162514 -0.451079 -0.063189
-----------------------------------------------------------------------------------
total drift: 0.034166 0.021055 -0.063549
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.6096746224 eV
energy without entropy= -1798.5447532002 energy(sigma->0) = -1798.58803415
d Force = 0.1847352E-01[ 0.184E-01, 0.185E-01] d Energy = 0.1849597E-01-0.225E-04
d Force =-0.8175816E-01[-0.818E-01,-0.817E-01] d Ewald =-0.8175807E-01-0.866E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 52 -------------------------------------------
--------------------------------------------
Iteration 52( 1) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 52( 2) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 52( 3) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 52( 4) number of electron 1312.0000260 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9377090 -503.5358207 -538.4871062 -6.0589044 -3.5352728 40.7890060
in kB -172.4917578 -164.2079537 -175.6059096 -1.9758680 -1.1528870 13.3016936
external PRESSURE = -170.7685404 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.79 kB
total pressure = -167.97 kB
Total+kin. -169.564 -161.549 -172.811 -2.142 -0.980 13.239
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12336 1.34517 16.78395 0.210250 -0.738877 0.045859
4.13968 1.63371 6.54796 -2.354157 -0.986692 -1.505645
1.38167 3.74957 1.97389 -1.244814 -0.294297 -0.760820
4.15971 4.05723 4.13879 0.779375 0.488924 1.243018
1.77559 1.76751 8.61346 0.017040 0.971675 0.081145
4.09312 1.03226 14.66294 -0.989876 -0.755150 -1.363601
2.40345 4.13318 10.64719 0.667861 0.788770 -1.508493
4.58297 3.98324 13.03686 0.228645 -0.095844 -0.461739
1.39531 5.48066 16.38365 -1.156015 1.144618 0.816034
4.99445 5.44720 6.84654 -2.384813 1.248373 -1.048350
0.97991 10.59662 2.66114 -0.668900 -0.155583 2.137163
3.99310 10.73257 3.83776 -1.092365 1.031112 -1.760334
2.62952 6.34394 8.69284 0.748976 -2.239214 -0.142334
3.99751 6.59449 15.27545 -0.728928 0.445485 0.567620
1.40259 9.62107 12.04769 1.049669 -0.700553 1.685111
4.21225 9.19591 13.33779 -0.215969 0.311185 -0.469842
1.24467 13.26421 0.27495 -0.167519 1.152032 -0.982087
4.00693 13.25967 5.88489 -1.341620 -0.476175 -0.255535
1.52871 15.85481 2.12786 -0.351108 0.248888 -0.149909
4.10897 16.17570 4.30132 -0.378664 0.036410 -0.357888
1.48640 12.63322 7.77853 -0.661815 -0.337126 -3.382873
3.62815 12.44479 15.00114 -1.461880 -0.713725 -1.275757
1.20348 16.34120 10.87270 -2.652364 2.412123 2.587037
3.83940 15.29144 12.83189 -0.707156 -0.083392 0.278334
6.88213 1.21142 16.74604 0.776596 -0.818875 0.224449
8.16570 2.78768 6.40961 1.637246 -4.982286 -1.721546
7.01172 3.81407 2.00585 -0.830613 0.423433 -1.139117
10.06111 4.15634 4.24896 0.528794 -0.137389 -0.444196
6.65337 1.48808 8.77075 1.004198 -1.321446 1.486835
9.64546 1.55713 14.56499 0.100082 0.166147 -0.427935
7.19042 3.98428 11.03337 0.143484 -0.602779 0.456651
9.97502 4.17297 12.52959 0.329971 0.319436 0.170112
6.73046 6.66227 0.02231 0.718703 -0.231160 0.577457
9.77731 6.67127 6.79600 2.080597 3.094481 -0.329098
6.05964 9.65069 1.45387 -2.301825 -1.677215 0.435824
10.02348 9.58448 5.20388 0.913254 -0.439788 0.571020
7.09456 6.38480 8.92134 -1.930084 1.755909 1.594322
8.99306 7.03222 14.35417 1.959379 -0.039760 0.720620
6.78074 9.00834 11.19394 2.255841 0.047824 0.555654
9.73839 10.00365 12.45935 0.191151 -0.324368 -0.569360
8.04805 13.04951 15.66380 2.338642 0.874910 -0.734597
10.01643 12.21420 6.75647 0.525898 -0.218814 3.061186
6.38002 16.55808 2.34516 -1.666768 0.347396 -1.284546
7.27942 1.58411 4.11619 -2.035828 0.194496 0.091212
7.09713 13.61936 7.76453 0.349485 -1.857075 1.884351
10.46210 13.16806 13.94396 0.153117 -0.202491 0.155703
6.57551 15.69109 10.38995 0.693835 -0.866957 -0.575889
9.59593 15.92320 12.30477 0.373858 -0.360317 -0.008522
12.48539 1.94901 16.78448 0.795506 1.031978 -1.355520
16.02209 1.43983 6.61900 0.310654 -0.062816 0.280624
12.97507 4.37150 2.17388 -0.656721 -0.487291 -1.647849
15.86411 3.84014 4.27163 1.253542 -0.252000 0.282464
13.43688 1.47326 8.95348 1.428243 0.189675 2.370278
15.24577 1.38219 14.76408 -0.666577 -0.602461 0.048928
12.79727 4.41972 10.67460 -0.602060 0.480576 -0.198795
14.98743 4.45924 13.25728 -2.462083 0.696436 0.162981
13.58476 7.25973 1.11366 0.720818 -0.910245 1.189342
15.95366 6.64500 5.90508 4.257322 0.608714 0.222063
12.95515 8.57587 4.05267 0.172460 4.394650 -2.279832
15.87062 9.80665 4.92685 0.705414 -0.365264 -0.910992
12.47527 7.05128 8.59920 -4.155181 2.325829 2.351203
15.50973 6.68233 15.65543 -0.377092 -0.359160 0.144619
12.18872 9.87415 10.27117 -2.355134 0.412367 -2.899686
16.30989 9.70995 14.27263 2.244301 -1.349629 2.329033
13.00872 13.74334 15.99303 1.357517 0.145475 -1.322262
15.55875 12.87294 6.47732 0.180999 0.580455 -0.082876
14.09810 14.92613 1.84403 0.419594 0.829329 -0.644306
16.05044 15.64157 4.31242 0.073417 -0.244813 -1.041752
12.71662 12.95736 8.67009 -0.799653 0.009205 0.419324
15.96365 12.85990 15.13346 0.182581 -0.344132 0.208615
12.74111 15.72514 10.85496 0.396684 0.522312 0.210589
15.55614 15.38847 12.82050 0.340473 -0.115563 -0.946920
0.33792 16.97257 1.02173 3.858928 0.456161 -0.122060
3.19140 2.99595 5.50835 3.820694 -1.074920 -0.589105
2.26728 2.50966 0.80186 -4.068125 -0.343457 0.852433
4.97428 5.58515 4.98463 -1.448562 -2.733724 2.058916
5.56866 2.97961 3.19171 -1.219392 7.273602 -0.517531
2.81649 0.57602 7.54497 0.178470 4.112687 0.356498
0.40297 2.60318 7.47011 0.038242 -3.916766 0.582001
0.92195 1.10413 10.22141 2.033198 -2.546734 -2.785067
3.98506 2.09354 12.97718 1.361756 1.938562 3.177775
3.04311 3.05630 9.23416 -3.845569 -0.945028 1.418958
4.06627 4.67908 14.77906 3.107671 3.347364 -3.379527
6.49883 4.10847 12.84608 -2.880486 -0.751036 -3.220636
3.81013 4.98056 11.62368 -0.768775 -3.904304 1.420918
2.18721 0.49941 15.28944 1.342287 2.526686 1.926391
16.53292 2.37376 15.99406 0.206310 -3.953018 -0.862696
0.41917 4.96730 0.90804 3.914571 -1.189529 -0.726699
4.82054 12.46705 4.29978 -3.022970 -1.153653 2.247583
4.25204 10.16832 1.98544 3.620441 0.768628 2.681271
2.09052 10.81355 4.21033 1.881093 -0.925738 -3.879914
3.25260 5.10640 7.45365 2.502966 3.298820 0.849350
1.46275 5.48522 9.85449 3.733473 -1.015078 -0.730568
3.09727 7.77784 14.06800 4.656685 -0.002878 1.136141
4.72043 10.70736 14.65155 -3.467306 -0.090485 -2.360225
5.84218 8.25865 12.70294 -3.488781 4.877529 -2.020740
3.28417 9.88789 11.90774 -1.473883 -2.092624 3.564414
2.91106 6.55612 16.80568 -0.218620 -1.729943 -3.878613
0.31162 6.41711 15.15574 -1.767032 -0.558470 4.550971
3.33492 15.05285 5.61039 3.145551 -1.127737 -2.293000
2.44699 14.65630 0.89761 -3.884945 -0.255245 1.300399
5.14323 0.53160 5.29180 -4.354385 -0.995921 1.253907
5.27798 15.27784 3.15483 -0.453599 3.859989 1.071399
2.75171 0.01995 3.16272 0.404260 -3.876521 0.260246
2.36403 12.28147 6.13094 1.959473 2.996722 2.822471
16.84248 13.65126 7.62865 1.074857 -3.330888 -1.801523
3.09693 13.44709 13.37569 2.174459 1.383788 1.674945
4.92100 16.27478 14.18017 -3.681075 1.333056 -1.794526
4.85888 14.87215 11.13658 0.998823 2.154203 1.789946
2.21535 16.42535 12.54391 1.324544 -2.329167 -2.601148
2.05463 11.95501 16.03969 2.232890 3.623410 0.382494
16.70088 14.04163 16.42618 1.634943 -3.955936 -1.209431
6.17081 16.62745 0.52512 1.195108 3.173751 1.956385
9.56827 2.59780 5.25524 -0.751319 2.942014 4.438557
7.90467 2.31115 1.10058 -5.089526 0.368830 -4.320071
10.91128 5.49905 5.58326 -3.823571 -0.955232 0.435983
11.54492 3.33325 3.09755 0.826374 3.609777 0.257070
8.43247 4.95518 3.12008 0.220909 0.191410 0.254984
8.18275 1.43092 7.68691 -3.140977 2.432877 0.116657
5.29428 2.55095 7.90700 -2.228768 -10.121912 3.148066
5.98080 16.75460 8.91249 2.405106 1.421359 2.452426
8.83273 2.86749 13.42434 4.021654 -0.018953 0.471610
7.18171 2.09245 10.55901 -1.132805 2.867194 -2.586657
10.41256 5.74861 13.71945 -2.991466 -0.723365 -1.066420
11.66923 3.31695 11.87504 -1.204811 3.753937 -0.901670
8.97435 4.71015 11.02044 -2.116696 -2.615960 2.859647
8.15286 0.51829 15.38306 0.555757 3.933010 0.900728
6.13559 4.84242 0.50412 2.490391 2.203081 1.333070
8.96165 7.96813 5.66777 3.735268 0.324484 1.343132
6.46101 7.75509 1.65122 -0.202312 1.240656 -3.399723
10.80304 10.47099 6.67693 -2.694501 1.700191 -2.252761
11.26751 9.37706 3.69472 1.121625 -1.142765 3.771310
8.48656 5.58327 7.81417 1.961663 15.758983 7.832448
5.79335 7.01125 7.71929 1.579417 -3.655224 0.021514
6.14718 4.99753 9.86710 4.176107 -0.085281 1.215809
9.69501 8.95286 14.20633 -0.915580 -1.367029 -2.552502
7.89405 7.69783 10.21216 -3.551790 -0.146621 -0.652771
10.88697 11.70052 12.64612 -2.837939 -0.328680 2.371735
10.60047 9.00679 11.05513 0.992199 3.914297 1.710451
7.91984 10.46595 11.86622 1.465968 -3.938235 -0.080658
8.62559 6.65809 16.34243 -2.933147 0.812312 -1.833033
5.69589 7.36147 15.61034 -2.096611 -3.096386 2.218494
6.70787 2.66634 5.42671 4.298155 -2.588622 -1.682104
5.95224 1.16002 3.01409 3.074282 -6.507441 -0.788238
8.21382 12.02883 7.52353 1.078182 3.270126 -0.838970
5.12643 13.11480 7.61395 1.523200 0.616840 -2.598227
9.08497 14.32360 13.26509 4.349064 1.394953 -1.122583
7.57151 14.23627 9.60450 -3.133686 1.639622 -1.703432
10.64602 0.23797 13.46355 -4.019342 0.189580 0.020586
10.75497 15.37764 10.78865 1.597109 1.723214 3.123615
7.80195 16.73512 11.66737 0.809309 -3.549632 -1.224630
9.77502 12.42860 15.47281 -2.089820 2.135709 -3.032991
14.91010 2.59584 5.48962 3.807074 0.309265 -0.272422
13.57807 3.44264 0.49900 -3.143875 -0.838072 1.852540
16.95328 5.11193 5.28336 -3.618980 -0.030518 -0.951864
0.10144 2.79861 3.13512 -0.190804 3.893987 0.022664
14.55321 4.96640 3.28014 -0.709668 -4.029127 -1.079239
14.97033 0.54575 8.07116 -0.819674 3.715132 -1.426795
13.04361 0.66430 10.66594 0.497690 -2.351888 -2.964147
14.62020 2.52162 13.26016 2.073267 1.737627 2.980732
13.78095 3.38629 9.24037 -2.215968 -1.817342 2.370356
14.32399 5.37173 14.80418 3.303839 0.840892 -1.140243
14.16990 5.35051 11.70719 -1.128994 -4.205468 1.325349
13.60299 0.73445 15.68665 1.406874 3.956228 0.060181
10.82468 2.62785 15.85784 0.697227 -3.247583 -1.171089
12.24388 6.00186 1.66097 4.137356 -0.839532 0.527510
16.88654 8.34617 5.73987 -4.056201 0.324517 -1.715837
14.02721 8.51501 2.47984 -3.302789 -2.515213 0.622784
16.58891 11.56842 5.45230 -3.731229 -0.956827 1.435698
16.25946 9.74058 3.08818 2.528890 1.901486 3.233456
13.95634 9.61078 5.33268 1.526911 -1.446229 -3.258100
10.73571 7.61799 8.16336 -0.463878 -3.563756 -3.677262
11.62361 5.77862 9.82065 3.129556 -2.696847 -0.029427
15.01988 8.53969 15.24324 4.068491 -1.110232 -1.493954
12.60502 9.01786 8.59093 -0.832868 0.915451 3.124436
16.92802 11.19786 15.33911 -3.845364 0.302181 -2.401193
0.84346 8.80300 13.65651 -2.181729 3.271362 -1.357615
15.21376 6.41561 0.52240 -2.763671 2.508083 -2.308870
14.83865 14.34309 5.32055 3.517295 -0.604341 0.618189
13.96732 15.20412 16.91360 -1.563338 -2.787476 1.324597
16.95649 0.05472 5.49100 -3.515542 0.033775 0.075045
0.48671 14.73622 3.40324 -0.427544 4.124623 -0.508541
14.99815 16.36332 2.84153 0.293227 -3.490971 1.001027
14.04938 11.93065 7.52205 0.582179 3.702422 0.083777
11.17321 13.55079 7.62257 0.763281 -3.929621 0.197785
11.94709 11.85348 10.14806 2.171589 -1.210890 -3.080921
16.20215 13.57617 13.32616 -1.763409 2.198430 2.853642
13.63787 14.61773 9.42443 -3.523888 -1.048514 1.173900
16.27516 16.78424 14.09045 -3.397263 0.460370 -1.020749
16.35053 15.64318 11.05748 1.874362 0.716410 3.541140
13.54042 15.31688 12.64393 2.485772 0.973621 -3.225556
14.17241 12.38957 15.48022 1.819600 3.639204 0.013791
12.03285 14.28462 14.40029 -1.337570 -3.111704 2.057273
2.77562 4.86937 2.92018 -0.104543 -2.493003 0.401607
0.64156 12.32628 1.86315 0.603056 0.716394 -0.188080
5.25429 2.12081 15.97893 0.537633 -2.310300 -0.482590
6.01886 3.94318 7.17589 -2.641892 5.484326 -0.344101
0.60396 11.31015 11.92919 3.301645 0.318514 -0.303089
4.67629 13.56056 16.07144 -0.332395 -0.368166 -0.077952
2.13752 15.33284 9.62057 -1.972763 5.213781 1.202325
8.74512 10.80398 4.57595 0.601586 -3.521599 1.549705
8.65073 2.42058 3.15227 -0.866456 -3.043284 -0.246326
7.56098 14.93560 6.50102 1.686367 -1.900431 1.248897
11.90859 0.96058 1.27578 0.689582 0.089144 -0.634457
12.56852 6.83815 4.66425 -9.056669 5.472349 -3.067755
13.56177 7.36942 10.09079 1.451870 -0.968971 -0.685854
13.63994 9.58430 11.43283 -2.917793 0.432891 -0.025881
2.01920 3.93655 15.49940 -0.708305 0.728929 0.227318
0.81183 8.56588 10.60562 0.777421 -0.022346 1.433081
8.29764 4.36789 7.21938 2.691754 -3.732011 -1.338782
6.30658 10.14414 16.65789 -2.254227 -3.960189 -1.228123
8.18231 16.17484 2.73221 -0.183993 -1.037497 -3.021976
7.96878 0.00851 4.90091 -0.773830 1.995921 2.078052
4.05684 7.05844 9.69350 -1.510617 -0.334458 -0.173849
1.29717 3.16339 11.80718 1.959395 -0.876317 -1.078712
7.42607 6.80839 13.34672 1.866545 -0.405233 1.066373
4.86266 9.23837 5.08509 -1.229284 -0.191406 0.956482
2.02848 9.37278 1.26696 -1.671389 -1.702618 0.544464
15.51014 6.31548 7.96691 0.395458 -1.117649 0.338412
1.59241 7.89382 7.67064 -0.867578 -1.182951 -0.330162
1.02059 10.77005 8.69800 -0.937036 0.861829 -1.060030
2.83992 13.68911 9.03335 2.790073 -6.885536 -3.286586
7.43271 10.75163 2.64624 -1.579517 -1.721995 -3.017740
7.04451 11.96739 0.19210 2.614183 5.506509 2.345497
9.76686 12.84069 4.73281 4.238303 5.935609 0.628843
8.09618 15.12424 16.16749 1.378902 -0.893859 0.605732
15.14414 13.10812 2.19635 0.393994 0.423884 -0.751204
5.33358 9.80956 9.84978 -0.304169 1.057907 0.771271
7.00697 12.79318 13.81664 -0.819168 -1.894905 -0.304002
12.12079 14.72958 2.61152 -0.684720 2.113466 0.801299
11.72531 1.30065 7.69712 0.713102 0.059183 -1.215555
0.10131 4.74145 13.15583 -3.148474 1.725117 1.769282
14.17370 6.67893 4.84138 14.059018 -0.695208 1.535187
15.29628 10.50410 12.57909 0.024254 0.745252 4.224800
12.78463 8.35974 16.47277 0.476800 0.506450 -0.035213
11.62021 12.89711 0.35622 0.233852 0.240892 0.551855
3.29740 5.42215 2.15026 0.460086 0.151622 -0.577259
1.68815 12.45992 2.12486 1.492557 -0.586842 -0.266116
4.61899 2.41826 16.81963 -0.149544 -0.151980 0.205802
2.22634 5.59884 3.50532 -0.375550 0.191033 0.507348
0.21868 11.68031 1.10677 0.178937 -1.185835 -1.234552
5.58069 3.02002 15.46386 0.149104 0.233129 -0.263700
6.10564 8.98311 4.67183 0.327151 0.331584 -0.581658
2.29187 10.09010 0.17053 -0.268341 0.898843 -0.077371
15.01329 7.44765 8.51143 0.403406 0.457948 -0.753047
2.43817 8.88969 7.40338 0.844703 -0.179933 0.081239
1.99842 10.45959 9.57540 0.555238 0.984949 -0.365939
3.97485 12.98704 9.14952 1.098078 -1.636073 -0.629574
6.92891 11.98057 2.88572 -0.578742 -0.059876 0.120896
7.28016 12.53655 1.36456 1.111668 2.530015 0.240895
8.50687 13.23880 4.53791 -0.224650 -0.062110 0.335078
6.99679 15.71840 15.68735 -0.343035 -0.853372 -0.441365
14.41954 12.31340 2.97284 -1.015743 0.148959 0.397540
5.90154 10.03831 8.65764 0.920504 -0.122075 -0.047364
6.90896 13.95471 13.16551 0.293725 0.568600 0.428403
11.94293 13.48436 3.05690 0.662483 -0.364753 -0.070107
10.64251 1.06295 8.44042 0.027022 -0.084566 0.877901
0.36252 5.83786 12.43296 -0.574953 0.388396 -0.223018
13.52098 5.52839 5.09827 3.892361 -2.775300 2.078449
16.00432 10.25353 11.48466 0.459149 -0.532318 0.308838
11.47764 8.12733 16.37311 -0.672102 -0.620686 0.612764
11.71345 11.56158 0.28874 0.415593 -0.347825 -0.760918
6.98336 4.06932 6.75200 -2.280348 0.199186 -0.758006
6.07368 3.76732 8.24829 1.029652 2.397712 0.865135
5.54889 3.08680 6.68260 0.006975 1.896199 -2.858492
16.92586 11.44301 12.74373 0.418812 1.002396 0.409729
1.37766 12.07627 11.98302 0.392243 0.373213 -0.049578
0.07541 11.40366 10.99244 -0.075200 0.420985 -0.470121
5.72494 13.50778 15.74902 -0.617796 0.240767 -0.014197
4.31673 14.59167 16.00642 -0.192196 0.077823 -0.103800
4.60925 13.22599 0.11183 -0.079636 0.044523 0.083252
1.48228 14.57882 9.19422 -2.531803 1.391113 0.584736
2.50809 15.99070 8.83061 0.095030 0.396575 -0.095438
2.98153 14.85725 10.12036 0.341193 2.093363 2.371395
7.85671 10.27474 4.25420 -0.141676 -1.065871 1.459102
8.47883 11.48752 5.36280 -1.147859 -1.067944 0.519432
9.16080 11.38196 3.74172 -0.307946 -1.442336 -0.141842
9.56399 2.40595 3.74764 0.045830 -0.717620 -0.943853
8.81226 1.87925 2.21883 0.771428 -0.218415 0.483629
8.38413 3.45093 2.96386 1.040122 0.115600 0.324878
6.92540 15.51845 7.14470 -1.211607 0.441566 1.169481
7.34771 14.09817 5.83533 -0.522243 -0.886374 -0.064617
6.96531 15.45511 5.75259 -0.504964 0.580515 -0.630638
12.59733 1.13295 2.11385 -0.000662 -0.010352 -0.046748
10.91477 1.28466 1.54186 -0.496403 0.208593 0.157868
11.89958 16.89960 1.02743 -0.065581 -0.269889 -0.175170
13.04722 6.10029 3.99881 -3.686629 -0.457109 -2.710865
12.93633 6.73084 5.69278 -3.492958 0.797586 2.109162
11.48718 6.69426 4.66009 -1.061600 -0.621533 0.267152
14.08920 8.30155 9.95674 0.458633 -0.329233 -0.602666
12.93625 7.42906 10.97864 -0.535070 -0.518719 -0.369009
14.26662 6.55807 10.19847 0.358999 -0.399751 0.328197
13.43819 10.08826 12.39574 -1.303892 -0.298876 -0.784817
13.78171 8.53290 11.60739 0.251945 0.332216 0.944327
14.53688 9.99594 10.99566 -0.943814 -0.141193 -1.596032
2.25903 4.19637 14.46354 -0.568015 -0.240552 0.341639
2.90665 3.57403 16.00819 -0.105096 0.026018 0.050076
1.25401 3.17292 15.51697 -0.686643 0.025346 -0.169962
1.35487 7.61895 10.58468 -0.229783 -0.212064 0.060330
16.74310 8.37296 10.69949 -0.276204 -0.154569 0.019159
1.00925 9.08657 9.66465 -0.324903 -0.876381 0.420280
7.89085 5.14869 6.54847 -0.847426 -1.469601 -4.118749
7.71659 4.32809 8.14860 -0.805745 -3.304438 1.215474
9.37158 4.56718 7.42761 2.914592 -3.474374 -1.471159
5.69901 11.04752 16.43594 -0.675614 -1.907584 -0.739389
7.35753 10.35510 16.47038 0.279211 -1.716779 -0.659202
5.97140 9.32980 16.02415 -0.262714 -0.557093 -0.394757
8.71923 15.96538 1.80616 0.022045 -0.236884 -0.453837
8.64840 0.02217 3.22175 0.249073 -0.390717 -1.219115
8.23305 15.30465 3.38213 0.447163 -0.322744 -0.315325
9.02613 16.92694 4.67523 0.299583 -0.198336 0.836785
7.43171 16.14729 4.49951 0.008158 0.549495 0.656031
7.83084 0.05834 5.97692 0.161778 0.255465 0.190785
4.83048 6.31116 9.81374 -0.193199 -0.122874 0.376003
4.46348 7.91493 9.15943 -0.344568 -0.206828 0.025906
3.68347 7.36013 10.67623 -0.006896 0.084128 0.112130
1.43004 2.09322 11.65012 0.382268 0.034207 -0.006431
1.56747 3.39192 12.84580 0.443070 -0.585740 -0.536158
0.25971 3.43365 11.62407 0.293245 -0.614079 -0.667834
6.56127 6.89652 14.01377 0.578208 -0.076613 -0.215257
7.39769 7.56646 12.55884 1.046560 -0.681203 0.427060
7.43385 5.83800 12.88320 0.162313 -0.460657 -0.066607
-----------------------------------------------------------------------------------
total drift: 0.033902 0.021314 -0.063633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.6285380508 eV
energy without entropy= -1798.5636103633 energy(sigma->0) = -1798.60689549
d Force = 0.1883694E-01[ 0.188E-01, 0.189E-01] d Energy = 0.1886343E-01-0.265E-04
d Force =-0.8096183E-01[-0.810E-01,-0.809E-01] d Ewald =-0.8096161E-01-0.226E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 53 -------------------------------------------
--------------------------------------------
Iteration 53( 1) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 53( 2) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 53( 3) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 53( 4) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 53( 5) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 53( 6) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 53( 7) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 53( 8) number of electron 1312.0000259 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9074823 -503.5208120 -538.4662392 -6.0558561 -3.5219668 40.7877236
in kB -172.4819006 -164.2030593 -175.5991047 -1.9748739 -1.1485478 13.3012754
external PRESSURE = -170.7613549 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.80 kB
total pressure = -167.96 kB
Total+kin. -169.551 -161.538 -172.801 -2.142 -0.975 13.240
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12337 1.34511 16.78397 0.209473 -0.738360 0.045817
4.13964 1.63370 6.54797 -2.353025 -0.985869 -1.504820
1.38163 3.74954 1.97389 -1.244175 -0.294262 -0.759948
4.15969 4.05724 4.13875 0.781130 0.488269 1.243232
1.77559 1.76751 8.61351 0.016948 0.972036 0.080847
4.09307 1.03225 14.66296 -0.989075 -0.754904 -1.363741
2.40345 4.13313 10.64719 0.668727 0.790691 -1.509769
4.58290 3.98326 13.03681 0.229265 -0.095336 -0.461647
1.39532 5.48065 16.38369 -1.156037 1.144246 0.814596
4.99448 5.44717 6.84651 -2.386276 1.250142 -1.048019
0.97990 10.59664 2.66113 -0.669886 -0.155212 2.138452
3.99313 10.73258 3.83778 -1.093290 1.031097 -1.760681
2.62955 6.34399 8.69284 0.749400 -2.240859 -0.141809
3.99753 6.59451 15.27544 -0.729691 0.444318 0.566326
1.40253 9.62105 12.04765 1.051593 -0.700441 1.685424
4.21226 9.19588 13.33782 -0.215920 0.311616 -0.472406
1.24464 13.26420 0.27494 -0.169065 1.153458 -0.984191
4.00697 13.25966 5.88486 -1.342420 -0.475851 -0.254103
1.52868 15.85480 2.12784 -0.352638 0.248005 -0.148116
4.10889 16.17567 4.30131 -0.378133 0.037269 -0.358482
1.48643 12.63322 7.77849 -0.663681 -0.336784 -3.381563
3.62821 12.44482 15.00114 -1.462374 -0.715352 -1.277481
1.20351 16.34119 10.87270 -2.653642 2.412502 2.587844
3.83934 15.29150 12.83191 -0.706302 -0.084280 0.278059
6.88207 1.21143 16.74606 0.778057 -0.819648 0.224122
8.16570 2.78766 6.40957 1.638879 -4.981361 -1.720321
7.01173 3.81404 2.00583 -0.829013 0.422571 -1.137839
10.06106 4.15635 4.24894 0.530124 -0.137074 -0.444624
6.65332 1.48807 8.77079 1.003735 -1.320314 1.485800
9.64542 1.55716 14.56498 0.100888 0.166099 -0.426217
7.19041 3.98429 11.03338 0.142863 -0.602409 0.456972
9.97506 4.17297 12.52958 0.328998 0.319841 0.170924
6.73046 6.66228 0.02232 0.717923 -0.233272 0.576623
9.77730 6.67131 6.79599 2.079402 3.091624 -0.328415
6.05962 9.65068 1.45390 -2.300199 -1.675325 0.434664
10.02346 9.58448 5.20393 0.914293 -0.439355 0.570776
7.09456 6.38480 8.92141 -1.930229 1.755054 1.593444
8.99301 7.03220 14.35420 1.960511 -0.038796 0.719242
6.78074 9.00833 11.19392 2.254578 0.049581 0.555693
9.73841 10.00361 12.45930 0.190967 -0.321815 -0.569210
8.04805 13.04950 15.66385 2.343251 0.875838 -0.737278
10.01643 12.21422 6.75656 0.524985 -0.217857 3.058625
6.38000 16.55807 2.34516 -1.664009 0.348045 -1.284865
7.27944 1.58414 4.11620 -2.034826 0.191843 0.090628
7.09710 13.61930 7.76454 0.349745 -1.857322 1.884390
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1.56785 3.39170 12.84583 0.440272 -0.584366 -0.539468
0.25987 3.43381 11.62406 0.292876 -0.614097 -0.667167
6.56127 6.89656 14.01404 0.580178 -0.075958 -0.219091
7.39803 7.56619 12.55849 1.044539 -0.681899 0.430129
7.43376 5.83820 12.88332 0.162204 -0.470416 -0.069971
-----------------------------------------------------------------------------------
total drift: 0.035436 0.023550 -0.066579
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.6476585570 eV
energy without entropy= -1798.5839607882 energy(sigma->0) = -1798.62642597
d Force = 0.1919807E-01[ 0.192E-01, 0.192E-01] d Energy = 0.1912051E-01 0.776E-04
d Force =-0.8016685E-01[-0.802E-01,-0.801E-01] d Ewald =-0.8016792E-01 0.107E-05
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 54 -------------------------------------------
--------------------------------------------
Iteration 54( 1) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 54( 2) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 54( 3) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 54( 4) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 54( 5) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 54( 6) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 54( 7) number of electron 1312.0000258 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9442805 -503.5488636 -538.5156540 -6.0518139 -3.5166009 40.7599722
in kB -172.4939009 -164.2122072 -175.6152194 -1.9735557 -1.1467979 13.2922254
external PRESSURE = -170.7737758 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.80 kB
total pressure = -167.97 kB
Total+kin. -169.559 -161.541 -172.815 -2.143 -0.972 13.231
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12338 1.34505 16.78398 0.208800 -0.737530 0.045687
4.13961 1.63370 6.54799 -2.351872 -0.985328 -1.504319
1.38159 3.74951 1.97389 -1.243480 -0.294204 -0.759181
4.15967 4.05724 4.13871 0.782381 0.488244 1.243825
1.77559 1.76752 8.61356 0.016786 0.971918 0.080715
4.09303 1.03224 14.66297 -0.988531 -0.754884 -1.363749
2.40345 4.13309 10.64718 0.669746 0.792542 -1.511124
4.58284 3.98327 13.03676 0.229936 -0.094905 -0.461451
1.39534 5.48063 16.38373 -1.156022 1.143650 0.813530
4.99450 5.44714 6.84647 -2.387653 1.251920 -1.048312
0.97989 10.59666 2.66112 -0.669989 -0.155043 2.139727
3.99315 10.73260 3.83779 -1.094016 1.030949 -1.760975
2.62957 6.34405 8.69285 0.749687 -2.242586 -0.141546
3.99755 6.59454 15.27543 -0.730371 0.443131 0.565500
1.40248 9.62102 12.04761 1.053132 -0.700380 1.685904
4.21227 9.19584 13.33785 -0.216016 0.311916 -0.474401
1.24462 13.26419 0.27493 -0.169811 1.154362 -0.985332
4.00700 13.25965 5.88483 -1.342962 -0.475781 -0.253366
1.52865 15.85480 2.12781 -0.353022 0.247556 -0.147134
4.10881 16.17565 4.30130 -0.377463 0.037777 -0.358858
1.48645 12.63322 7.77846 -0.664159 -0.336492 -3.380504
3.62826 12.44485 15.00115 -1.463171 -0.716668 -1.278819
1.20355 16.34118 10.87269 -2.654825 2.412829 2.587809
3.83928 15.29155 12.83194 -0.705713 -0.084806 0.277730
6.88202 1.21145 16.74607 0.779087 -0.820338 0.223686
8.16569 2.78765 6.40953 1.640127 -4.980302 -1.718350
7.01173 3.81401 2.00581 -0.827286 0.421484 -1.136647
10.06102 4.15635 4.24892 0.530909 -0.136724 -0.444631
6.65327 1.48806 8.77083 1.003658 -1.319451 1.484772
9.64539 1.55720 14.56498 0.101146 0.165774 -0.425310
7.19040 3.98430 11.03339 0.142436 -0.602407 0.457121
9.97509 4.17297 12.52957 0.328302 0.319998 0.171319
6.73046 6.66229 0.02232 0.717502 -0.234092 0.576484
9.77729 6.67134 6.79599 2.078039 3.089760 -0.327167
6.05961 9.65067 1.45393 -2.299001 -1.673822 0.433977
10.02344 9.58448 5.20399 0.915078 -0.439432 0.570438
7.09457 6.38481 8.92147 -1.930293 1.753736 1.592104
8.99295 7.03219 14.35423 1.961465 -0.038372 0.718513
6.78074 9.00832 11.19391 2.253850 0.050599 0.556118
9.73844 10.00357 12.45926 0.190717 -0.320322 -0.569158
8.04805 13.04949 15.66391 2.345770 0.876950 -0.738776
10.01642 12.21424 6.75665 0.523989 -0.217580 3.056434
6.37998 16.55807 2.34516 -1.662446 0.348524 -1.285031
7.27946 1.58416 4.11621 -2.033897 0.189557 0.090306
7.09708 13.61924 7.76455 0.349567 -1.857234 1.884226
10.46217 13.16814 13.94385 0.158542 -0.202227 0.164022
6.57557 15.69118 10.38994 0.693830 -0.867719 -0.573528
9.59588 15.92313 12.30481 0.374021 -0.362715 -0.004549
12.48538 1.94901 16.78442 0.794490 1.027323 -1.351663
16.02216 1.43979 6.61895 0.311731 -0.064531 0.278021
12.97501 4.37146 2.17384 -0.657535 -0.490766 -1.648453
15.86410 3.84013 4.27167 1.253007 -0.253482 0.282948
13.43692 1.47322 8.95340 1.428281 0.189755 2.370019
15.24577 1.38218 14.76400 -0.669565 -0.603300 0.050790
12.79726 4.41981 10.67459 -0.603185 0.481197 -0.199224
14.98741 4.45920 13.25729 -2.458959 0.696656 0.163958
13.58487 7.25977 1.11370 0.719299 -0.909881 1.188704
15.95370 6.64510 5.90514 4.259639 0.610315 0.226826
12.95517 8.57592 4.05281 0.170325 4.394373 -2.283412
15.87071 9.80656 4.92688 0.704141 -0.363106 -0.911826
12.47515 7.05135 8.59915 -4.153098 2.326795 2.353378
15.50977 6.68235 15.65536 -0.377326 -0.358676 0.144702
12.18872 9.87418 10.27115 -2.356203 0.410635 -2.898157
16.30997 9.70993 14.27257 2.244370 -1.347335 2.329606
13.00873 13.74331 15.99300 1.349558 0.142760 -1.309487
15.55877 12.87288 6.47730 0.179927 0.585016 -0.085605
14.09817 14.92610 1.84398 0.403254 0.828396 -0.641729
16.05048 15.64154 4.31251 0.064898 -0.244550 -1.049303
12.71654 12.95738 8.67017 -0.797524 0.008152 0.417434
15.96359 12.85987 15.13343 0.174899 -0.344823 0.212536
12.74115 15.72511 10.85494 0.396457 0.521067 0.213167
15.55615 15.38848 12.82053 0.341070 -0.116527 -0.946102
0.33789 16.97258 1.02181 3.860130 0.456485 -0.123350
3.19146 2.99606 5.50842 3.820128 -1.075905 -0.589264
2.26718 2.50964 0.80175 -4.067531 -0.344283 0.852278
4.97428 5.58500 4.98464 -1.448538 -2.732564 2.056799
5.56854 2.97967 3.19180 -1.221546 7.271068 -0.515440
2.81652 0.57602 7.54494 0.178880 4.113544 0.356228
0.40299 2.60308 7.47024 0.038126 -3.916886 0.581834
0.92185 1.10409 10.22142 2.034169 -2.547267 -2.785239
3.98505 2.09351 12.97720 1.361088 1.938680 3.177941
3.04312 3.05627 9.23421 -3.845701 -0.945697 1.418399
4.06624 4.67927 14.77908 3.107339 3.347476 -3.378882
6.49875 4.10847 12.84606 -2.880424 -0.751042 -3.221107
3.81004 4.98061 11.62375 -0.768259 -3.905422 1.421085
2.18726 0.49935 15.28937 1.342640 2.526564 1.926640
16.53309 2.37376 15.99399 0.206760 -3.953451 -0.862073
0.41922 4.96732 0.90807 3.913758 -1.189716 -0.726154
4.82052 12.46715 4.29986 -3.022563 -1.154036 2.247146
4.25192 10.16842 1.98552 3.621548 0.768679 2.681544
2.09053 10.81358 4.21030 1.882159 -0.925894 -3.879575
3.25255 5.10644 7.45362 2.504105 3.298456 0.848897
1.46275 5.48526 9.85455 3.732568 -1.016056 -0.730253
3.09731 7.77790 14.06796 4.657182 -0.003258 1.137449
4.72049 10.70748 14.65166 -3.468252 -0.089414 -2.359454
5.84211 8.25879 12.70280 -3.485489 4.873809 -2.017921
3.28419 9.88794 11.90771 -1.474913 -2.093532 3.565290
2.91104 6.55602 16.80558 -0.218280 -1.728980 -3.877435
0.31166 6.41711 15.15588 -1.767421 -0.557857 4.550928
3.33498 15.05297 5.61039 3.145358 -1.127913 -2.293903
2.44708 14.65615 0.89762 -3.885577 -0.254221 1.300534
5.14317 0.53177 5.29178 -4.354923 -0.995962 1.254170
5.27803 15.27788 3.15474 -0.454812 3.857730 1.071696
2.75177 0.01985 3.16254 0.404376 -3.875520 0.261092
2.36395 12.28148 6.13097 1.961161 2.997214 2.821511
16.84243 13.65119 7.62866 1.075273 -3.331577 -1.801918
3.09690 13.44716 13.37569 2.174339 1.384917 1.675211
4.92106 16.27491 14.18008 -3.682745 1.332739 -1.794200
4.85893 14.87214 11.13670 0.998586 2.155478 1.789685
2.21532 16.42532 12.54383 1.325079 -2.329104 -2.600376
2.05466 11.95497 16.03974 2.232936 3.623224 0.383303
16.70097 14.04159 16.42619 1.637890 -3.955148 -1.208649
6.17084 16.62754 0.52501 1.193585 3.173261 1.956769
9.56817 2.59777 5.25537 -0.750984 2.940584 4.436791
7.90468 2.31119 1.10047 -5.089173 0.368816 -4.318691
10.91126 5.49905 5.58314 -3.822194 -0.953600 0.437510
11.54490 3.33324 3.09752 0.827684 3.610470 0.256097
8.43250 4.95518 3.12015 0.221362 0.189406 0.254863
8.18281 1.43101 7.68707 -3.141528 2.432699 0.116110
5.29432 2.55086 7.90702 -2.226703 -10.123640 3.146172
5.98086 16.75483 8.91241 2.405022 1.419883 2.453657
8.83266 2.86755 13.42443 4.021736 -0.019048 0.470465
7.18168 2.09245 10.55904 -1.133161 2.866978 -2.587678
10.41259 5.74865 13.71945 -2.991012 -0.724233 -1.066799
11.66930 3.31696 11.87504 -1.204681 3.753732 -0.902045
8.97434 4.71009 11.02036 -2.116364 -2.615821 2.860051
8.15293 0.51835 15.38305 0.555479 3.933031 0.899733
6.13560 4.84237 0.50415 2.489529 2.204956 1.331072
8.96151 7.96804 5.66778 3.735682 0.325085 1.342492
6.46104 7.75514 1.65124 -0.201848 1.240193 -3.398540
10.80304 10.47101 6.67683 -2.694083 1.698722 -2.251943
11.26747 9.37706 3.69457 1.120447 -1.143954 3.773158
8.48638 5.58324 7.81422 1.955425 15.742720 7.829185
5.79331 7.01118 7.71933 1.580533 -3.654814 0.021614
6.14704 4.99756 9.86718 4.178187 -0.085601 1.215220
9.69500 8.95280 14.20643 -0.916200 -1.369211 -2.551331
7.89407 7.69787 10.21220 -3.550979 -0.148956 -0.653991
10.88708 11.70053 12.64613 -2.838750 -0.330420 2.369433
10.60043 9.00681 11.05507 0.993184 3.913637 1.709872
7.91981 10.46591 11.86609 1.466543 -3.939332 -0.080257
8.62569 6.65802 16.34235 -2.933534 0.813237 -1.831851
5.69590 7.36142 15.61025 -2.096291 -3.095762 2.220407
6.70796 2.66638 5.42678 4.294986 -2.588898 -1.684237
5.95235 1.15985 3.01398 3.071657 -6.501625 -0.787254
8.21392 12.02865 7.52343 1.078393 3.270833 -0.838000
5.12638 13.11480 7.61394 1.523499 0.616531 -2.598689
9.08496 14.32378 13.26509 4.347517 1.397225 -1.125352
7.57153 14.23619 9.60470 -3.133612 1.641064 -1.704631
10.64603 0.23802 13.46348 -4.019955 0.189709 0.019760
10.75498 15.37751 10.78881 1.597778 1.724294 3.121373
7.80191 16.73507 11.66737 0.808993 -3.549214 -1.226106
9.77492 12.42867 15.47271 -2.094988 2.136385 -3.034438
14.91022 2.59577 5.48960 3.807051 0.310067 -0.271630
13.57803 3.44254 0.49891 -3.142115 -0.834036 1.853158
16.95329 5.11185 5.28342 -3.620518 -0.027978 -0.952123
0.10163 2.79849 3.13527 -0.191107 3.894494 0.021020
14.55320 4.96625 3.28009 -0.709515 -4.028023 -1.078475
14.97033 0.54563 8.07107 -0.820549 3.716406 -1.425366
13.04358 0.66425 10.66589 0.497843 -2.351683 -2.964730
14.62024 2.52165 13.26035 2.073067 1.737568 2.978953
13.78082 3.38636 9.24021 -2.214941 -1.818434 2.370453
14.32408 5.37171 14.80426 3.303006 0.841007 -1.140573
14.16996 5.35059 11.70716 -1.129504 -4.206481 1.325724
13.60282 0.73461 15.68665 1.409947 3.955932 0.057738
10.82472 2.62783 15.85795 0.695625 -3.246023 -1.173365
12.24383 6.00192 1.66105 4.136797 -0.839239 0.527140
16.88651 8.34606 5.73989 -4.055416 0.324464 -1.715871
14.02713 8.51521 2.47991 -3.301267 -2.516687 0.622303
16.58881 11.56857 5.45228 -3.730627 -0.959208 1.436464
16.25938 9.74060 3.08826 2.530012 1.900602 3.233547
13.95638 9.61067 5.33272 1.526265 -1.447708 -3.257597
10.73563 7.61797 8.16341 -0.463756 -3.562933 -3.677167
11.62361 5.77853 9.82065 3.129460 -2.697023 -0.029087
15.01997 8.53973 15.24326 4.068373 -1.111440 -1.493926
12.60503 9.01787 8.59089 -0.832194 0.914589 3.123962
16.92796 11.19789 15.33915 -3.843448 0.300115 -2.402406
0.84352 8.80297 13.65646 -2.182426 3.271030 -1.357197
15.21367 6.41562 0.52231 -2.762417 2.508011 -2.307080
14.83864 14.34303 5.32054 3.519190 -0.605694 0.620740
13.96730 15.20408 16.91382 -1.558571 -2.785139 1.320396
16.95648 0.05475 5.49100 -3.514120 0.034942 0.076989
0.48669 14.73633 3.40332 -0.423447 4.124048 -0.509625
14.99821 16.36319 2.84145 0.300038 -3.488378 1.005001
14.04927 11.93073 7.52209 0.581765 3.701631 0.085168
11.17320 13.55076 7.62252 0.762299 -3.930250 0.199622
11.94725 11.85356 10.14818 2.171345 -1.210230 -3.082124
16.20218 13.57625 13.32623 -1.762899 2.199853 2.850927
13.63777 14.61771 9.42436 -3.524443 -1.048209 1.174768
16.27507 16.78430 14.09032 -3.396717 0.460832 -1.020657
16.35046 15.64332 11.05743 1.874785 0.716040 3.541642
13.54040 15.31700 12.64383 2.484879 0.973138 -3.226495
14.17237 12.38958 15.48026 1.826403 3.636516 0.009530
12.03279 14.28463 14.40028 -1.340366 -3.110071 2.049210
2.77574 4.86934 2.92022 -0.108038 -2.498919 0.401101
0.64178 12.32632 1.86315 0.600755 0.716325 -0.185832
5.25432 2.12075 15.97895 0.531231 -2.311287 -0.475583
6.01892 3.94345 7.17578 -2.645321 5.477825 -0.348921
0.60408 11.31018 11.92919 3.320344 0.315775 -0.312735
4.67620 13.56054 16.07127 -0.322536 -0.360591 -0.073423
2.13750 15.33294 9.62061 -1.961201 5.211751 1.197077
8.74520 10.80384 4.57603 0.608386 -3.526105 1.532270
8.65081 2.42047 3.15213 -0.861243 -3.044537 -0.246252
7.56099 14.93552 6.50098 1.691397 -1.910431 1.234555
11.90866 0.96060 1.27576 0.709503 0.087433 -0.634773
12.56832 6.83799 4.66418 -9.034097 5.468469 -3.067975
13.56178 7.36939 10.09090 1.433336 -0.972371 -0.685077
13.63994 9.58424 11.43278 -2.931271 0.450616 -0.009300
2.01920 3.93650 15.49925 -0.707625 0.739318 0.226315
0.81172 8.56589 10.60567 0.781998 -0.023983 1.424338
8.29774 4.36789 7.21941 2.702846 -3.718123 -1.338177
6.30665 10.14402 16.65788 -2.266571 -3.943586 -1.228743
8.18231 16.17498 2.73222 -0.185841 -1.038839 -3.027616
7.96878 0.00827 4.90105 -0.785538 1.998775 2.070222
4.05694 7.05836 9.69362 -1.519206 -0.328471 -0.176383
1.29734 3.16350 11.80706 1.962542 -0.881946 -1.068828
7.42593 6.80826 13.34676 1.863481 -0.383220 1.072925
4.86279 9.23838 5.08497 -1.236910 -0.189885 0.959522
2.02856 9.37272 1.26711 -1.672569 -1.701473 0.544404
15.51009 6.31541 7.96694 0.390322 -1.106702 0.342455
1.59241 7.89383 7.67062 -0.869213 -1.184784 -0.329653
1.02054 10.77001 8.69795 -0.927463 0.860913 -1.052235
2.84003 13.68910 9.03331 2.788475 -6.874684 -3.281380
7.43273 10.75168 2.64626 -1.584480 -1.713644 -3.014671
7.04451 11.96742 0.19205 2.608737 5.499027 2.336759
9.76688 12.84067 4.73287 4.240666 5.935474 0.632226
8.09614 15.12432 16.16750 1.378519 -0.895089 0.605815
15.14409 13.10811 2.19619 0.405638 0.428609 -0.759517
5.33347 9.80952 9.84982 -0.303582 1.057176 0.769959
7.00706 12.79314 13.81671 -0.819311 -1.901711 -0.301821
12.12074 14.72961 2.61145 -0.677950 2.120936 0.801528
11.72531 1.30076 7.69710 0.714879 0.060348 -1.217001
0.10130 4.74155 13.15587 -3.149227 1.722560 1.768191
14.17378 6.67889 4.84141 14.039700 -0.697208 1.529721
15.29639 10.50411 12.57911 0.018141 0.748682 4.233864
12.78465 8.35966 16.47279 0.486490 0.508438 -0.033687
11.62031 12.89715 0.35619 0.238765 0.241628 0.549838
3.29681 5.42247 2.15033 0.465129 0.153700 -0.582179
1.68832 12.45989 2.12462 1.498044 -0.586685 -0.264132
4.61899 2.41804 16.81999 -0.145711 -0.153148 0.199613
2.22626 5.59861 3.50510 -0.379056 0.194362 0.512462
0.21969 11.67993 1.10688 0.176048 -1.188362 -1.239293
5.58049 3.01988 15.46383 0.149972 0.236331 -0.264612
6.10538 8.98308 4.67161 0.335036 0.330004 -0.584464
2.29148 10.09029 0.17077 -0.267844 0.898543 -0.078661
15.01335 7.44813 8.51175 0.407814 0.447142 -0.757998
2.43814 8.88958 7.40345 0.846389 -0.177466 0.080670
1.99902 10.45977 9.57541 0.546293 0.986256 -0.373004
3.97499 12.98676 9.14922 1.096326 -1.633102 -0.628476
6.92888 11.98111 2.88549 -0.574156 -0.068480 0.118477
7.27999 12.53647 1.36410 1.113420 2.534604 0.250089
8.50700 13.23872 4.53780 -0.227640 -0.061543 0.335577
6.99657 15.71797 15.68735 -0.343937 -0.852233 -0.441508
14.42007 12.31340 2.97239 -1.022978 0.141949 0.405097
5.90127 10.03839 8.65755 0.919832 -0.122375 -0.045716
6.90821 13.95415 13.16525 0.293371 0.574952 0.426189
11.94296 13.48448 3.05675 0.662747 -0.367916 -0.071246
10.64263 1.06232 8.44012 0.024335 -0.085539 0.880298
0.36196 5.83797 12.43294 -0.574417 0.388996 -0.223385
13.52103 5.52851 5.09856 3.890390 -2.774950 2.077811
16.00431 10.25375 11.48511 0.464736 -0.535303 0.298841
11.47815 8.12687 16.37277 -0.682384 -0.622653 0.612244
11.71388 11.56169 0.28854 0.414854 -0.349315 -0.762827
6.98324 4.06915 6.75154 -2.277767 0.201773 -0.756107
6.07292 3.76763 8.24814 1.030473 2.397146 0.866580
5.54894 3.08705 6.68232 0.006788 1.898961 -2.852455
16.92699 11.44330 12.74353 0.400573 1.004467 0.430096
1.37791 12.07618 11.98279 0.393536 0.372653 -0.050116
0.07539 11.40401 10.99294 -0.080206 0.421251 -0.480069
5.72531 13.50790 15.74903 -0.629871 0.242146 -0.012133
4.31643 14.59188 16.00696 -0.189005 0.070176 -0.104547
4.60930 13.22566 0.11169 -0.079625 0.045298 0.080445
1.48250 14.57899 9.19412 -2.535547 1.387271 0.581978
2.50830 15.99111 8.83076 0.092633 0.392082 -0.092113
2.98156 14.85784 10.12085 0.340992 2.087588 2.366039
7.85670 10.27497 4.25454 -0.144159 -1.068640 1.456303
8.47894 11.48720 5.36225 -1.150805 -1.055463 0.535096
9.16096 11.38233 3.74191 -0.309819 -1.447881 -0.139659
9.56405 2.40574 3.74788 0.042520 -0.720264 -0.946226
8.81226 1.87870 2.21866 0.770655 -0.211798 0.489819
8.38483 3.45115 2.96451 1.033944 0.116309 0.318552
6.92565 15.51813 7.14435 -1.220249 0.450338 1.179619
7.34781 14.09774 5.83551 -0.520455 -0.881996 -0.062531
6.96521 15.45506 5.75244 -0.502428 0.577082 -0.628574
12.59777 1.13291 2.11393 -0.007363 -0.011794 -0.054241
10.91527 1.28498 1.54138 -0.509836 0.212170 0.163173
11.89960 16.89960 1.02735 -0.065730 -0.268977 -0.174243
13.04734 6.09988 3.99865 -3.688681 -0.452886 -2.704925
12.93604 6.73128 5.69295 -3.489822 0.795097 2.106109
11.48685 6.69427 4.66038 -1.061119 -0.621950 0.267873
14.08896 8.30115 9.95692 0.466392 -0.315564 -0.604548
12.93600 7.42911 10.97861 -0.534541 -0.517801 -0.369209
14.26615 6.55810 10.19869 0.367311 -0.408206 0.328582
13.43780 10.08845 12.39610 -1.298896 -0.305360 -0.798490
13.78220 8.53342 11.60762 0.251931 0.315304 0.945472
14.53650 9.99593 10.99585 -0.932265 -0.134686 -1.600725
2.25890 4.19672 14.46340 -0.567266 -0.241976 0.343568
2.90641 3.57426 16.00834 -0.099603 0.023781 0.050526
1.25423 3.17301 15.51688 -0.692789 0.019331 -0.170285
1.35509 7.61907 10.58391 -0.231855 -0.210496 0.064102
16.74306 8.37271 10.69927 -0.276863 -0.154635 0.019142
1.00944 9.08644 9.66452 -0.327170 -0.875405 0.424261
7.89043 5.14862 6.54803 -0.840837 -1.474685 -4.107624
7.71637 4.32721 8.14850 -0.798980 -3.297159 1.211811
9.37248 4.56720 7.42723 2.893475 -3.471108 -1.472587
5.69825 11.04762 16.43548 -0.660165 -1.921991 -0.733289
7.35747 10.35508 16.46999 0.278812 -1.716506 -0.659494
5.97116 9.32946 16.02473 -0.262715 -0.558951 -0.397248
8.71937 15.96554 1.80623 0.020885 -0.237345 -0.453065
8.64878 0.02200 3.22160 0.249143 -0.386437 -1.214749
8.23293 15.30482 3.38197 0.447950 -0.326006 -0.312994
9.02593 16.92683 4.67563 0.306714 -0.200314 0.833440
7.43137 16.14721 4.49939 0.010995 0.552430 0.657724
7.83057 0.05829 5.97682 0.160839 0.255201 0.197127
4.83044 6.31135 9.81377 -0.186918 -0.130092 0.377136
4.46344 7.91454 9.15894 -0.344626 -0.204982 0.029043
3.68328 7.35988 10.67633 -0.004919 0.085748 0.109997
1.42991 2.09315 11.65045 0.381909 0.037111 -0.008821
1.56823 3.39147 12.84587 0.437909 -0.582911 -0.542063
0.26002 3.43397 11.62406 0.291128 -0.613765 -0.666816
6.56126 6.89659 14.01431 0.582079 -0.075295 -0.222803
7.39838 7.56592 12.55816 1.042510 -0.682590 0.433099
7.43367 5.83839 12.88343 0.162101 -0.480171 -0.073363
-----------------------------------------------------------------------------------
total drift: 0.030905 0.023276 -0.067770
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.6672221300 eV
energy without entropy= -1798.6040414966 energy(sigma->0) = -1798.64616192
d Force = 0.1955737E-01[ 0.195E-01, 0.196E-01] d Energy = 0.1956357E-01-0.620E-05
d Force =-0.7937256E-01[-0.794E-01,-0.793E-01] d Ewald =-0.7937295E-01 0.392E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 55 -------------------------------------------
--------------------------------------------
Iteration 55( 1) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 55( 2) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 55( 3) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 55( 4) number of electron 1312.0000257 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9233337 -503.5208799 -538.5408952 -6.0312659 -3.5155473 40.7197722
in kB -172.4870699 -164.2030814 -175.6234508 -1.9668548 -1.1464543 13.2791158
external PRESSURE = -170.7712007 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.81 kB
total pressure = -167.96 kB
Total+kin. -169.549 -161.525 -172.820 -2.138 -0.971 13.219
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12340 1.34499 16.78400 0.208524 -0.736360 0.045536
4.13958 1.63369 6.54800 -2.350708 -0.984854 -1.503788
1.38155 3.74948 1.97389 -1.242813 -0.294118 -0.758578
4.15965 4.05725 4.13868 0.782893 0.488965 1.244675
1.77559 1.76752 8.61361 0.015893 0.971334 0.080932
4.09298 1.03224 14.66298 -0.988202 -0.754983 -1.363480
2.40345 4.13304 10.64718 0.670654 0.793877 -1.512281
4.58278 3.98329 13.03671 0.230697 -0.094600 -0.460940
1.39536 5.48062 16.38377 -1.156134 1.143102 0.812564
4.99453 5.44711 6.84643 -2.388525 1.253565 -1.049194
0.97988 10.59669 2.66112 -0.669187 -0.154704 2.140734
3.99317 10.73261 3.83780 -1.094616 1.030713 -1.761626
2.62959 6.34410 8.69286 0.749698 -2.244308 -0.141679
3.99756 6.59457 15.27543 -0.730665 0.441947 0.565326
1.40242 9.62099 12.04757 1.054126 -0.699925 1.686629
4.21228 9.19581 13.33788 -0.216405 0.312032 -0.475581
1.24459 13.26417 0.27491 -0.169345 1.154167 -0.984489
4.00704 13.25964 5.88481 -1.343274 -0.476231 -0.253338
1.52862 15.85480 2.12778 -0.351996 0.247616 -0.147251
4.10874 16.17563 4.30129 -0.377002 0.037944 -0.358868
1.48648 12.63322 7.77842 -0.661194 -0.336413 -3.378951
3.62831 12.44488 15.00115 -1.464573 -0.717752 -1.279734
1.20358 16.34117 10.87268 -2.655525 2.413690 2.585278
3.83923 15.29161 12.83196 -0.705449 -0.084939 0.277374
6.88196 1.21146 16.74608 0.779402 -0.820632 0.222971
8.16569 2.78763 6.40949 1.640746 -4.979382 -1.715578
7.01174 3.81398 2.00579 -0.825163 0.420160 -1.135344
10.06098 4.15635 4.24890 0.530682 -0.137071 -0.444401
6.65322 1.48805 8.77087 1.004069 -1.318701 1.483421
9.64536 1.55723 14.56497 0.100478 0.164997 -0.425668
7.19040 3.98431 11.03340 0.142328 -0.602842 0.457068
9.97513 4.17296 12.52956 0.328362 0.320124 0.171042
6.73046 6.66229 0.02232 0.718226 -0.233133 0.577295
9.77728 6.67137 6.79598 2.074921 3.088913 -0.326557
6.05959 9.65066 1.45396 -2.297772 -1.672921 0.433694
10.02342 9.58447 5.20404 0.915322 -0.439343 0.569107
7.09458 6.38482 8.92154 -1.930137 1.751658 1.590056
8.99290 7.03217 14.35426 1.962066 -0.038747 0.719331
6.78074 9.00830 11.19389 2.253454 0.050724 0.556784
9.73846 10.00353 12.45921 0.190295 -0.320903 -0.568846
8.04805 13.04948 15.66396 2.344777 0.878517 -0.738159
10.01642 12.21427 6.75674 0.523423 -0.218004 3.054465
6.37996 16.55807 2.34517 -1.662840 0.349181 -1.285451
7.27948 1.58418 4.11621 -2.033921 0.188212 0.090113
7.09705 13.61918 7.76456 0.349126 -1.856557 1.883428
10.46220 13.16819 13.94380 0.156449 -0.202534 0.163125
6.57561 15.69122 10.38993 0.694291 -0.867679 -0.572923
9.59585 15.92310 12.30483 0.374764 -0.361996 -0.005434
12.48537 1.94901 16.78439 0.795529 1.028282 -1.352988
16.02220 1.43977 6.61893 0.311215 -0.064450 0.279066
12.97498 4.37144 2.17382 -0.657233 -0.488568 -1.648330
15.86409 3.84012 4.27169 1.253043 -0.253903 0.282803
13.43694 1.47320 8.95336 1.427495 0.189601 2.370227
15.24577 1.38217 14.76396 -0.669134 -0.602207 0.050277
12.79726 4.41986 10.67458 -0.603405 0.480199 -0.200134
14.98740 4.45918 13.25730 -2.458619 0.696649 0.164390
13.58493 7.25980 1.11372 0.718636 -0.909924 1.188801
15.95371 6.64515 5.90517 4.260725 0.611086 0.228666
12.95519 8.57594 4.05288 0.167992 4.394501 -2.285741
15.87076 9.80651 4.92690 0.703358 -0.362978 -0.912673
12.47510 7.05139 8.59913 -4.152101 2.327474 2.355827
15.50980 6.68236 15.65533 -0.377622 -0.358767 0.145503
12.18873 9.87419 10.27114 -2.354554 0.409404 -2.898354
16.31001 9.70992 14.27254 2.243416 -1.346354 2.327912
13.00874 13.74330 15.99298 1.350802 0.143409 -1.311924
15.55877 12.87285 6.47728 0.180578 0.584492 -0.084444
14.09820 14.92608 1.84395 0.405912 0.828716 -0.642091
16.05050 15.64153 4.31256 0.067064 -0.244813 -1.048019
12.71650 12.95739 8.67020 -0.796565 0.008717 0.417666
15.96355 12.85985 15.13341 0.177945 -0.344973 0.212033
12.74117 15.72510 10.85493 0.396162 0.521976 0.213172
15.55615 15.38849 12.82055 0.340735 -0.115543 -0.947453
0.33787 16.97258 1.02185 3.860368 0.456068 -0.123486
3.19149 2.99611 5.50845 3.819963 -1.076310 -0.589352
2.26713 2.50963 0.80169 -4.067506 -0.344791 0.852188
4.97428 5.58493 4.98465 -1.448853 -2.732315 2.056477
5.56847 2.97969 3.19184 -1.218946 7.268503 -0.517014
2.81653 0.57602 7.54493 0.179039 4.113340 0.356198
0.40300 2.60303 7.47030 0.038357 -3.916177 0.581463
0.92180 1.10407 10.22142 2.034060 -2.545201 -2.785262
3.98505 2.09350 12.97721 1.360768 1.938771 3.177668
3.04312 3.05626 9.23423 -3.845582 -0.945450 1.418379
4.06623 4.67936 14.77908 3.107064 3.347178 -3.378467
6.49871 4.10847 12.84605 -2.880235 -0.750908 -3.220864
3.80999 4.98064 11.62378 -0.768079 -3.905568 1.420815
2.18728 0.49932 15.28933 1.343005 2.526524 1.926671
16.53317 2.37377 15.99396 0.206500 -3.953906 -0.861847
0.41925 4.96733 0.90808 3.913705 -1.189913 -0.725979
4.82051 12.46720 4.29990 -3.022434 -1.153632 2.247531
4.25186 10.16847 1.98556 3.621848 0.768578 2.681493
2.09054 10.81359 4.21028 1.881909 -0.925905 -3.878978
3.25252 5.10647 7.45361 2.504263 3.298261 0.849032
1.46276 5.48527 9.85458 3.733314 -1.016531 -0.730387
3.09733 7.77792 14.06793 4.657212 -0.003010 1.137461
4.72052 10.70754 14.65171 -3.468312 -0.089021 -2.359376
5.84207 8.25886 12.70273 -3.483599 4.872245 -2.017098
3.28419 9.88796 11.90770 -1.474982 -2.093829 3.565259
2.91103 6.55597 16.80554 -0.217993 -1.728336 -3.876652
0.31169 6.41710 15.15595 -1.767687 -0.557823 4.550732
3.33501 15.05303 5.61038 3.144997 -1.127774 -2.294187
2.44712 14.65608 0.89763 -3.886034 -0.253517 1.300310
5.14314 0.53185 5.29178 -4.354750 -0.995993 1.254387
5.27805 15.27790 3.15469 -0.454490 3.858850 1.071735
2.75179 0.01979 3.16245 0.403960 -3.875645 0.261396
2.36391 12.28149 6.13098 1.961174 2.996917 2.820323
16.84240 13.65115 7.62867 1.074611 -3.330761 -1.802167
3.09689 13.44719 13.37568 2.174370 1.384867 1.675136
4.92108 16.27498 14.18004 -3.683241 1.332555 -1.793950
4.85896 14.87214 11.13675 0.998118 2.155378 1.789264
2.21531 16.42530 12.54380 1.325566 -2.328995 -2.599715
2.05468 11.95495 16.03977 2.232927 3.623471 0.383335
16.70101 14.04157 16.42619 1.636829 -3.955127 -1.209192
6.17085 16.62758 0.52496 1.193883 3.173574 1.957743
9.56812 2.59776 5.25544 -0.750417 2.942187 4.433925
7.90469 2.31121 1.10042 -5.089459 0.370091 -4.317142
10.91125 5.49905 5.58308 -3.823272 -0.955670 0.432714
11.54489 3.33323 3.09751 0.825072 3.610400 0.257564
8.43251 4.95517 3.12018 0.222433 0.191773 0.256226
8.18284 1.43105 7.68714 -3.141862 2.432770 0.114902
5.29435 2.55081 7.90704 -2.225759 -10.123855 3.144756
5.98089 16.75495 8.91237 2.404517 1.418998 2.454038
8.83263 2.86758 13.42447 4.022298 -0.019276 0.470690
7.18167 2.09246 10.55906 -1.133586 2.866979 -2.587773
10.41261 5.74867 13.71945 -2.991101 -0.724546 -1.066951
11.66933 3.31697 11.87504 -1.205006 3.754016 -0.901771
8.97434 4.71006 11.02033 -2.116451 -2.615384 2.860234
8.15296 0.51838 15.38305 0.555615 3.932976 0.899770
6.13561 4.84235 0.50416 2.490536 2.203613 1.332881
8.96144 7.96800 5.66778 3.736439 0.324788 1.343544
6.46105 7.75516 1.65125 -0.202300 1.239792 -3.398961
10.80304 10.47102 6.67679 -2.693826 1.698615 -2.250966
11.26746 9.37706 3.69450 1.120889 -1.143390 3.774121
8.48629 5.58323 7.81424 1.953100 15.733865 7.826327
5.79329 7.01114 7.71935 1.580778 -3.654066 0.021899
6.14697 4.99758 9.86722 4.178710 -0.085526 1.214954
9.69500 8.95277 14.20649 -0.916297 -1.368970 -2.551924
7.89408 7.69789 10.21223 -3.551163 -0.148905 -0.654090
10.88714 11.70053 12.64614 -2.838261 -0.329644 2.369109
10.60040 9.00682 11.05503 0.992674 3.913720 1.710287
7.91979 10.46588 11.86603 1.466388 -3.938962 -0.080374
8.62574 6.65799 16.34231 -2.933947 0.813362 -1.832642
5.69591 7.36140 15.61021 -2.096482 -3.095540 2.220631
6.70800 2.66641 5.42681 4.296168 -2.590467 -1.685549
5.95240 1.15977 3.01392 3.072192 -6.499840 -0.786012
8.21397 12.02856 7.52338 1.078481 3.270983 -0.837302
5.12635 13.11480 7.61393 1.524778 0.616339 -2.599229
9.08495 14.32387 13.26510 4.346925 1.396319 -1.125042
7.57154 14.23615 9.60479 -3.133591 1.641208 -1.705034
10.64604 0.23804 13.46344 -4.020064 0.189747 0.020112
10.75499 15.37745 10.78890 1.597249 1.724171 3.121014
7.80189 16.73505 11.66737 0.808756 -3.549148 -1.226155
9.77486 12.42871 15.47266 -2.092266 2.134965 -3.032592
14.91028 2.59574 5.48958 3.806602 0.309947 -0.271718
13.57802 3.44249 0.49887 -3.142832 -0.834519 1.853459
16.95329 5.11182 5.28345 -3.620947 -0.026990 -0.952276
0.10172 2.79843 3.13535 -0.191459 3.894752 0.020269
14.55320 4.96617 3.28007 -0.709812 -4.027859 -1.077984
14.97033 0.54558 8.07102 -0.819976 3.716286 -1.425631
13.04356 0.66423 10.66587 0.497993 -2.351804 -2.964471
14.62025 2.52167 13.26045 2.073048 1.737273 2.978799
13.78076 3.38640 9.24013 -2.214233 -1.818171 2.370708
14.32413 5.37170 14.80431 3.303099 0.841101 -1.141160
14.16999 5.35063 11.70715 -1.129555 -4.206815 1.326205
13.60274 0.73469 15.68665 1.409649 3.955457 0.058210
10.82474 2.62781 15.85801 0.696178 -3.246106 -1.172851
12.24380 6.00194 1.66109 4.137843 -0.840525 0.527074
16.88649 8.34600 5.73990 -4.055061 0.324575 -1.715854
14.02709 8.51531 2.47994 -3.300532 -2.517054 0.622258
16.58876 11.56864 5.45227 -3.730272 -0.959250 1.436574
16.25933 9.74061 3.08830 2.529907 1.900439 3.233926
13.95640 9.61061 5.33275 1.526381 -1.447535 -3.257191
10.73560 7.61796 8.16343 -0.463334 -3.563082 -3.677730
11.62361 5.77848 9.82065 3.129613 -2.696351 -0.029138
15.02001 8.53976 15.24328 4.068608 -1.111523 -1.494224
12.60503 9.01787 8.59086 -0.832240 0.914527 3.124177
16.92793 11.19790 15.33917 -3.843659 0.300925 -2.401908
0.84355 8.80295 13.65644 -2.182349 3.271129 -1.357339
15.21362 6.41562 0.52226 -2.761981 2.508065 -2.306626
14.83864 14.34300 5.32054 3.518735 -0.604855 0.620034
13.96729 15.20406 16.91392 -1.558603 -2.784739 1.320645
16.95648 0.05476 5.49100 -3.514451 0.034429 0.076456
0.48669 14.73638 3.40336 -0.424272 4.123464 -0.509269
14.99824 16.36312 2.84141 0.298214 -3.488318 1.003715
14.04922 11.93077 7.52211 0.581656 3.701053 0.084842
11.17319 13.55075 7.62249 0.761938 -3.930158 0.199694
11.94732 11.85360 10.14823 2.170633 -1.210475 -3.082298
16.20219 13.57629 13.32626 -1.763236 2.199340 2.851275
13.63771 14.61769 9.42432 -3.524145 -1.048477 1.174615
16.27502 16.78432 14.09026 -3.396610 0.460641 -1.020092
16.35043 15.64340 11.05741 1.874435 0.715372 3.542229
13.54040 15.31706 12.64378 2.484973 0.972748 -3.225891
14.17235 12.38959 15.48028 1.825036 3.637669 0.010125
12.03276 14.28463 14.40028 -1.338865 -3.109709 2.050362
2.77580 4.86932 2.92024 -0.109635 -2.501756 0.400860
0.64190 12.32634 1.86315 0.599614 0.717092 -0.185009
5.25434 2.12072 15.97896 0.528020 -2.311641 -0.472145
6.01896 3.94359 7.17572 -2.647088 5.474393 -0.350780
0.60414 11.31019 11.92919 3.330577 0.315160 -0.316843
4.67615 13.56053 16.07118 -0.317559 -0.356950 -0.071443
2.13749 15.33299 9.62062 -1.960461 5.220568 1.204626
8.74524 10.80377 4.57607 0.610683 -3.529516 1.524045
8.65085 2.42041 3.15207 -0.857540 -3.047256 -0.245885
7.56100 14.93548 6.50095 1.694596 -1.915373 1.227508
11.90869 0.96061 1.27575 0.718819 0.085629 -0.633494
12.56822 6.83791 4.66414 -9.022098 5.465627 -3.066968
13.56179 7.36937 10.09096 1.424022 -0.974602 -0.684629
13.63994 9.58421 11.43275 -2.942029 0.459887 -0.002178
2.01919 3.93647 15.49918 -0.707271 0.744471 0.225731
0.81167 8.56589 10.60570 0.784490 -0.025155 1.419989
8.29779 4.36789 7.21942 2.708199 -3.710738 -1.337686
6.30668 10.14396 16.65787 -2.273211 -3.935288 -1.229266
8.18231 16.17505 2.73223 -0.185009 -1.039618 -3.030039
7.96878 0.00815 4.90112 -0.791583 2.000117 2.066439
4.05698 7.05832 9.69367 -1.523339 -0.325404 -0.177416
1.29742 3.16355 11.80700 1.964454 -0.884100 -1.063476
7.42586 6.80820 13.34678 1.862087 -0.372163 1.075791
4.86286 9.23839 5.08492 -1.240947 -0.189230 0.961469
2.02860 9.37269 1.26719 -1.672959 -1.701297 0.544516
15.51006 6.31538 7.96695 0.387846 -1.101440 0.345008
1.59241 7.89383 7.67062 -0.869904 -1.185848 -0.329235
1.02052 10.77000 8.69792 -0.923200 0.860307 -1.048445
2.84009 13.68909 9.03329 2.797926 -6.885360 -3.281127
7.43274 10.75171 2.64626 -1.586563 -1.708822 -3.012975
7.04451 11.96744 0.19203 2.606829 5.495074 2.330256
9.76689 12.84066 4.73290 4.242885 5.936759 0.632966
8.09613 15.12436 16.16750 1.379198 -0.895793 0.605514
15.14406 13.10811 2.19611 0.408863 0.432977 -0.763480
5.33342 9.80951 9.84984 -0.302924 1.057103 0.768993
7.00711 12.79312 13.81674 -0.818887 -1.905009 -0.300895
12.12072 14.72962 2.61141 -0.678448 2.120773 0.800754
11.72531 1.30081 7.69710 0.716239 0.061145 -1.218936
0.10129 4.74159 13.15589 -3.148304 1.720743 1.767820
14.17381 6.67888 4.84142 14.029922 -0.698044 1.526573
15.29645 10.50411 12.57913 0.017331 0.748872 4.242224
12.78467 8.35962 16.47280 0.491735 0.509809 -0.033713
11.62035 12.89718 0.35618 0.237028 0.241409 0.549634
3.29651 5.42263 2.15037 0.467594 0.154690 -0.584495
1.68841 12.45987 2.12451 1.500160 -0.587098 -0.263673
4.61900 2.41793 16.82016 -0.143760 -0.153738 0.196474
2.22623 5.59850 3.50500 -0.380681 0.195970 0.514861
0.22019 11.67974 1.10694 0.175778 -1.190011 -1.241654
5.58039 3.01981 15.46381 0.150456 0.237908 -0.265005
6.10525 8.98306 4.67150 0.339086 0.329227 -0.585957
2.29129 10.09038 0.17089 -0.267581 0.898481 -0.079289
15.01339 7.44837 8.51190 0.410045 0.441795 -0.760377
2.43813 8.88953 7.40349 0.847282 -0.176269 0.080323
1.99932 10.45986 9.57541 0.541812 0.986957 -0.376555
3.97506 12.98661 9.14907 1.091170 -1.635110 -0.631392
6.92887 11.98138 2.88538 -0.572486 -0.072673 0.117508
7.27991 12.53644 1.36386 1.114470 2.536932 0.255312
8.50707 13.23868 4.53774 -0.228871 -0.061178 0.335327
6.99646 15.71775 15.68734 -0.344253 -0.851365 -0.441522
14.42034 12.31340 2.97216 -1.026825 0.137981 0.409313
5.90114 10.03843 8.65751 0.919473 -0.122551 -0.044917
6.90784 13.95387 13.16512 0.293534 0.577959 0.424915
11.94297 13.48454 3.05667 0.662254 -0.368769 -0.070214
10.64270 1.06201 8.43997 0.022894 -0.086113 0.881353
0.36168 5.83802 12.43292 -0.574067 0.389514 -0.223823
13.52107 5.52856 5.09871 3.889347 -2.774950 2.077535
16.00430 10.25385 11.48534 0.467377 -0.536383 0.294263
11.47841 8.12664 16.37260 -0.687576 -0.623868 0.611853
11.71410 11.56174 0.28844 0.414679 -0.349274 -0.762124
6.98317 4.06906 6.75130 -2.276440 0.203200 -0.755192
6.07254 3.76779 8.24807 1.030829 2.396784 0.867131
5.54896 3.08718 6.68218 0.006521 1.899957 -2.849335
16.92756 11.44345 12.74343 0.392516 1.005292 0.439045
1.37803 12.07613 11.98268 0.394323 0.372048 -0.050749
0.07537 11.40419 10.99319 -0.082646 0.421361 -0.484746
5.72549 13.50796 15.74904 -0.635652 0.242767 -0.011011
4.31627 14.59198 16.00723 -0.187538 0.066528 -0.104986
4.60932 13.22550 0.11162 -0.079622 0.045577 0.079085
1.48261 14.57908 9.19408 -2.534083 1.388703 0.582948
2.50840 15.99132 8.83084 0.091097 0.389167 -0.089408
2.98158 14.85814 10.12110 0.333539 2.089686 2.360282
7.85669 10.27508 4.25471 -0.144811 -1.070140 1.455311
8.47900 11.48704 5.36198 -1.152209 -1.049225 0.542767
9.16104 11.38251 3.74200 -0.311061 -1.451095 -0.138112
9.56407 2.40564 3.74800 0.040491 -0.722037 -0.947480
8.81226 1.87842 2.21857 0.770099 -0.208566 0.492935
8.38518 3.45125 2.96483 1.030719 0.115326 0.315197
6.92578 15.51797 7.14418 -1.224620 0.454617 1.184691
7.34786 14.09752 5.83560 -0.519925 -0.879871 -0.061397
6.96516 15.45503 5.75237 -0.501205 0.575107 -0.627251
12.59800 1.13290 2.11397 -0.011141 -0.012413 -0.057949
10.91551 1.28514 1.54113 -0.516048 0.213745 0.165906
11.89961 16.89959 1.02731 -0.066102 -0.267675 -0.173928
13.04739 6.09968 3.99857 -3.689630 -0.451012 -2.701908
12.93588 6.73150 5.69304 -3.488248 0.793766 2.104282
11.48668 6.69427 4.66052 -1.061572 -0.622175 0.268044
14.08883 8.30095 9.95700 0.470127 -0.308758 -0.605478
12.93588 7.42914 10.97859 -0.533903 -0.517479 -0.369371
14.26592 6.55812 10.19879 0.371293 -0.412245 0.328897
13.43760 10.08855 12.39628 -1.296122 -0.309684 -0.807309
13.78244 8.53368 11.60774 0.251822 0.307094 0.946079
14.53631 9.99592 10.99595 -0.927195 -0.131450 -1.602488
2.25884 4.19690 14.46334 -0.566899 -0.242720 0.344528
2.90628 3.57438 16.00841 -0.096855 0.022663 0.050787
1.25434 3.17306 15.51683 -0.695807 0.016347 -0.170469
1.35520 7.61913 10.58353 -0.232922 -0.209768 0.066008
16.74304 8.37258 10.69916 -0.277219 -0.154748 0.019171
1.00953 9.08637 9.66445 -0.328313 -0.874898 0.426202
7.89022 5.14858 6.54780 -0.837684 -1.477126 -4.101859
7.71626 4.32677 8.14845 -0.795529 -3.293600 1.209694
9.37294 4.56721 7.42703 2.882641 -3.469344 -1.473209
5.69786 11.04767 16.43525 -0.652728 -1.928876 -0.730188
7.35744 10.35508 16.46979 0.278415 -1.716443 -0.659644
5.97105 9.32929 16.02502 -0.262899 -0.560114 -0.398568
8.71943 15.96562 1.80626 0.020330 -0.237614 -0.453251
8.64897 0.02191 3.22152 0.249267 -0.383924 -1.212438
8.23288 15.30491 3.38189 0.448199 -0.327860 -0.311721
9.02582 16.92677 4.67584 0.310970 -0.201234 0.831804
7.43120 16.14717 4.49933 0.012371 0.553782 0.658696
7.83044 0.05826 5.97678 0.160432 0.254969 0.200266
4.83042 6.31145 9.81378 -0.183737 -0.133702 0.377719
4.46342 7.91435 9.15869 -0.344750 -0.204228 0.030505
3.68319 7.35976 10.67639 -0.003933 0.086537 0.108987
1.42985 2.09312 11.65061 0.381476 0.038430 -0.010096
1.56861 3.39125 12.84591 0.435570 -0.581377 -0.544724
0.26018 3.43413 11.62405 0.289333 -0.613395 -0.666439
6.56125 6.89663 14.01458 0.584053 -0.074617 -0.226434
7.39872 7.56565 12.55782 1.040474 -0.683459 0.436088
7.43359 5.83859 12.88355 0.161963 -0.489775 -0.076704
-----------------------------------------------------------------------------------
total drift: 0.035237 0.022228 -0.067891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.6871384149 eV
energy without entropy= -1798.6241993151 energy(sigma->0) = -1798.66615871
d Force = 0.1991976E-01[ 0.199E-01, 0.200E-01] d Energy = 0.1991628E-01 0.347E-05
d Force =-0.7857915E-01[-0.787E-01,-0.785E-01] d Ewald =-0.7857919E-01 0.469E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 56 -------------------------------------------
--------------------------------------------
Iteration 56( 1) number of electron 1312.0000256 magnetization
--------------------------------------------
Iteration 56( 2) number of electron 1312.0000256 magnetization
--------------------------------------------
Iteration 56( 3) number of electron 1312.0000256 magnetization
--------------------------------------------
Iteration 56( 4) number of electron 1312.0000256 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9464291 -503.5643712 -538.5414655 -6.0144943 -3.5262085 40.6867958
in kB -172.4946016 -164.2172643 -175.6236368 -1.9613854 -1.1499311 13.2683619
external PRESSURE = -170.7785009 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.81 kB
total pressure = -167.97 kB
Total+kin. -169.553 -161.533 -172.817 -2.134 -0.973 13.209
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12341 1.34492 16.78401 0.208406 -0.735314 0.045203
4.13955 1.63369 6.54802 -2.349142 -0.984509 -1.503204
1.38152 3.74945 1.97389 -1.242203 -0.294064 -0.758225
4.15963 4.05726 4.13864 0.784502 0.488209 1.244780
1.77559 1.76752 8.61366 0.015916 0.971190 0.079932
4.09294 1.03223 14.66299 -0.987884 -0.755204 -1.363070
2.40346 4.13299 10.64717 0.671771 0.795512 -1.513657
4.58271 3.98331 13.03666 0.231374 -0.094531 -0.460340
1.39537 5.48060 16.38381 -1.156418 1.142550 0.811655
4.99456 5.44708 6.84640 -2.389300 1.254985 -1.049795
0.97987 10.59671 2.66111 -0.668472 -0.154237 2.141585
3.99320 10.73263 3.83781 -1.095180 1.030700 -1.762304
2.62961 6.34415 8.69287 0.749580 -2.245912 -0.141642
3.99758 6.59459 15.27542 -0.730927 0.440926 0.565235
1.40237 9.62096 12.04752 1.055207 -0.699533 1.687348
4.21229 9.19577 13.33791 -0.216880 0.312421 -0.476893
1.24456 13.26416 0.27490 -0.168495 1.153795 -0.983506
4.00708 13.25963 5.88478 -1.343175 -0.476120 -0.254165
1.52859 15.85479 2.12775 -0.350405 0.247622 -0.147666
4.10866 16.17560 4.30129 -0.376268 0.037891 -0.359118
1.48651 12.63322 7.77838 -0.665437 -0.335872 -3.379920
3.62836 12.44491 15.00116 -1.465912 -0.718769 -1.280522
1.20361 16.34116 10.87267 -2.658115 2.413792 2.589266
3.83917 15.29166 12.83199 -0.704909 -0.085262 0.277319
6.88190 1.21148 16.74610 0.780066 -0.820943 0.222897
8.16569 2.78762 6.40945 1.642580 -4.978929 -1.713283
7.01174 3.81395 2.00576 -0.823859 0.420463 -1.134480
10.06094 4.15635 4.24887 0.531501 -0.135121 -0.443741
6.65316 1.48804 8.77091 1.004286 -1.317987 1.482023
9.64533 1.55727 14.56497 0.099662 0.164252 -0.425890
7.19039 3.98432 11.03341 0.142168 -0.603275 0.457070
9.97516 4.17296 12.52954 0.328460 0.320293 0.170939
6.73046 6.66230 0.02232 0.718328 -0.233413 0.578071
9.77726 6.67141 6.79598 2.074580 3.087042 -0.326607
6.05958 9.65065 1.45399 -2.297324 -1.672435 0.433300
10.02340 9.58447 5.20409 0.916043 -0.439433 0.568288
7.09459 6.38482 8.92160 -1.929812 1.749648 1.588081
8.99285 7.03216 14.35428 1.962483 -0.039404 0.720337
6.78074 9.00829 11.19388 2.252761 0.050953 0.557376
9.73849 10.00349 12.45916 0.189365 -0.322034 -0.568711
8.04805 13.04947 15.66401 2.343569 0.879998 -0.737847
10.01641 12.21429 6.75683 0.522905 -0.218596 3.053336
6.37994 16.55807 2.34517 -1.663068 0.349525 -1.285630
7.27950 1.58420 4.11622 -2.033514 0.186406 0.089811
7.09703 13.61912 7.76457 0.349430 -1.856597 1.883629
10.46223 13.16823 13.94374 0.153611 -0.203224 0.161454
6.57564 15.69127 10.38993 0.694665 -0.867864 -0.572323
9.59582 15.92307 12.30486 0.375392 -0.360770 -0.006676
12.48537 1.94901 16.78437 0.796793 1.029964 -1.354943
16.02223 1.43975 6.61890 0.310721 -0.064198 0.280212
12.97495 4.37142 2.17380 -0.657793 -0.488195 -1.647610
15.86408 3.84012 4.27171 1.254323 -0.252213 0.283908
13.43696 1.47318 8.95332 1.427012 0.189429 2.370682
15.24577 1.38217 14.76392 -0.668496 -0.600923 0.049682
12.79726 4.41990 10.67458 -0.603827 0.479637 -0.200741
14.98740 4.45916 13.25730 -2.458722 0.696554 0.164901
13.58498 7.25982 1.11374 0.718292 -0.910239 1.189344
15.95373 6.64520 5.90519 4.255792 0.607370 0.221919
12.95520 8.57597 4.05295 0.170194 4.386972 -2.282746
15.87081 9.80647 4.92692 0.702164 -0.363517 -0.913311
12.47504 7.05143 8.59911 -4.149871 2.326535 2.354197
15.50982 6.68237 15.65530 -0.377707 -0.358780 0.146161
12.18873 9.87420 10.27113 -2.354647 0.410188 -2.898712
16.31005 9.70992 14.27250 2.243351 -1.347839 2.328540
13.00874 13.74328 15.99296 1.353638 0.144578 -1.315665
15.55878 12.87282 6.47727 0.181364 0.583644 -0.082765
14.09823 14.92607 1.84392 0.409775 0.829231 -0.642370
16.05052 15.64152 4.31261 0.069819 -0.245481 -1.046320
12.71646 12.95740 8.67024 -0.795823 0.009200 0.417796
15.96352 12.85984 15.13340 0.182250 -0.344916 0.211259
12.74119 15.72508 10.85492 0.395907 0.522507 0.212847
15.55615 15.38850 12.82056 0.340684 -0.114487 -0.948494
0.33786 16.97258 1.02188 3.860112 0.455539 -0.123462
3.19152 2.99617 5.50849 3.819283 -1.076505 -0.589256
2.26707 2.50961 0.80163 -4.067147 -0.345236 0.852077
4.97428 5.58486 4.98466 -1.449162 -2.731455 2.055534
5.56841 2.97972 3.19189 -1.221319 7.268234 -0.515070
2.81655 0.57602 7.54492 0.179091 4.113784 0.356225
0.40301 2.60298 7.47036 0.038516 -3.916015 0.581061
0.92176 1.10405 10.22143 2.035312 -2.547182 -2.784513
3.98505 2.09349 12.97722 1.360472 1.939124 3.177429
3.04312 3.05625 9.23425 -3.845712 -0.945482 1.418267
4.06622 4.67945 14.77909 3.106836 3.347270 -3.378473
6.49867 4.10847 12.84604 -2.880296 -0.750706 -3.221125
3.80994 4.98066 11.62382 -0.767857 -3.905915 1.420684
2.18730 0.49928 15.28930 1.343126 2.526462 1.926657
16.53325 2.37377 15.99392 0.206160 -3.954182 -0.861457
0.41927 4.96734 0.90809 3.913343 -1.189890 -0.725524
4.82051 12.46725 4.29994 -3.022638 -1.153470 2.248255
4.25180 10.16852 1.98560 3.622027 0.768470 2.681617
2.09055 10.81361 4.21026 1.881887 -0.925913 -3.878318
3.25250 5.10649 7.45359 2.504381 3.298328 0.849111
1.46276 5.48529 9.85461 3.732845 -1.016627 -0.730443
3.09736 7.77795 14.06791 4.657645 -0.002844 1.137548
4.72055 10.70760 14.65177 -3.468529 -0.088483 -2.359536
5.84203 8.25893 12.70266 -3.481848 4.870783 -2.016293
3.28420 9.88799 11.90769 -1.475310 -2.094268 3.565336
2.91102 6.55592 16.80549 -0.217799 -1.727921 -3.876396
0.31171 6.41710 15.15602 -1.767803 -0.557576 4.549642
3.33504 15.05309 5.61038 3.144631 -1.127861 -2.294378
2.44716 14.65600 0.89764 -3.886773 -0.252881 1.300119
5.14311 0.53194 5.29177 -4.354844 -0.995798 1.254834
5.27807 15.27792 3.15464 -0.454398 3.858042 1.071830
2.75182 0.01974 3.16236 0.402994 -3.875438 0.261765
2.36387 12.28149 6.13099 1.961436 2.996859 2.821450
16.84238 13.65112 7.62867 1.074027 -3.330857 -1.803126
3.09687 13.44722 13.37568 2.174726 1.385488 1.674762
4.92111 16.27505 14.18000 -3.684024 1.332114 -1.794103
4.85898 14.87213 11.13681 0.997826 2.155687 1.789296
2.21529 16.42529 12.54376 1.325808 -2.329063 -2.599951
2.05470 11.95493 16.03979 2.232612 3.623795 0.383234
16.70105 14.04154 16.42620 1.635034 -3.955043 -1.209747
6.17086 16.62762 0.52490 1.193813 3.172976 1.957568
9.56807 2.59775 5.25551 -0.750450 2.939930 4.433374
7.90469 2.31123 1.10036 -5.088745 0.369290 -4.316920
10.91125 5.49905 5.58303 -3.822609 -0.955023 0.437984
11.54487 3.33323 3.09749 0.827623 3.609333 0.255813
8.43253 4.95517 3.12021 0.222095 0.188141 0.255863
8.18287 1.43109 7.68722 -3.142634 2.432705 0.114552
5.29437 2.55077 7.90705 -2.225303 -10.125431 3.144365
5.98091 16.75507 8.91233 2.404363 1.418169 2.455072
8.83260 2.86761 13.42451 4.022335 -0.019330 0.470598
7.18165 2.09246 10.55908 -1.133980 2.867109 -2.588052
10.41262 5.74869 13.71945 -2.990977 -0.724685 -1.067102
11.66936 3.31698 11.87505 -1.205091 3.754179 -0.901611
8.97434 4.71003 11.02029 -2.116656 -2.614958 2.860491
8.15300 0.51841 15.38304 0.555850 3.932433 0.899433
6.13561 4.84232 0.50418 2.489805 2.204668 1.331439
8.96137 7.96795 5.66779 3.736632 0.324737 1.344378
6.46107 7.75519 1.65126 -0.202836 1.239478 -3.398981
10.80304 10.47104 6.67674 -2.693393 1.698185 -2.250025
11.26744 9.37707 3.69443 1.121797 -1.142946 3.775264
8.48621 5.58321 7.81427 1.950469 15.726099 7.824735
5.79327 7.01110 7.71937 1.580843 -3.653268 0.022264
6.14690 4.99759 9.86726 4.179194 -0.085327 1.214989
9.69499 8.95274 14.20654 -0.916281 -1.368586 -2.552683
7.89409 7.69791 10.21225 -3.551156 -0.148876 -0.654147
10.88719 11.70054 12.64615 -2.838209 -0.328440 2.370184
10.60038 9.00683 11.05500 0.992741 3.913945 1.710724
7.91977 10.46586 11.86596 1.466767 -3.938859 -0.080324
8.62579 6.65796 16.34227 -2.934031 0.813268 -1.833311
5.69591 7.36137 15.61017 -2.097070 -3.095047 2.220579
6.70805 2.66643 5.42684 4.294159 -2.590459 -1.686438
5.95246 1.15969 3.01386 3.071402 -6.496853 -0.785805
8.21402 12.02847 7.52333 1.078491 3.271396 -0.836592
5.12633 13.11480 7.61392 1.523765 0.615902 -2.598001
9.08495 14.32395 13.26510 4.347794 1.395115 -1.124405
7.57155 14.23612 9.60489 -3.134098 1.641689 -1.705190
10.64604 0.23806 13.46341 -4.020083 0.189236 0.020309
10.75500 15.37739 10.78898 1.597030 1.724034 3.121365
7.80186 16.73503 11.66738 0.808417 -3.549360 -1.226313
9.77481 12.42875 15.47262 -2.090042 2.135513 -3.032914
14.91034 2.59571 5.48957 3.806365 0.309737 -0.271638
13.57800 3.44243 0.49882 -3.142677 -0.835144 1.852806
16.95329 5.11178 5.28348 -3.619080 -0.029693 -0.952301
0.10181 2.79838 3.13542 -0.191855 3.894731 0.019765
14.55320 4.96610 3.28005 -0.709545 -4.026740 -1.076787
14.97033 0.54552 8.07097 -0.819702 3.716587 -1.425974
13.04355 0.66421 10.66585 0.498182 -2.352026 -2.964945
14.62027 2.52169 13.26054 2.072724 1.736655 2.978359
13.78069 3.38643 9.24005 -2.213683 -1.818126 2.370760
14.32418 5.37169 14.80435 3.302679 0.841206 -1.141466
14.17002 5.35067 11.70713 -1.129697 -4.206955 1.326258
13.60265 0.73477 15.68664 1.409412 3.954405 0.058678
10.82476 2.62780 15.85806 0.696790 -3.245992 -1.172180
12.24378 6.00197 1.66112 4.138031 -0.840470 0.526569
16.88647 8.34594 5.73991 -4.054870 0.325459 -1.715564
14.02705 8.51540 2.47997 -3.299790 -2.517346 0.621868
16.58871 11.56872 5.45226 -3.730280 -0.959089 1.436824
16.25929 9.74061 3.08834 2.529535 1.900206 3.234253
13.95642 9.61056 5.33277 1.526006 -1.446267 -3.256544
10.73556 7.61795 8.16345 -0.464375 -3.562543 -3.677034
11.62361 5.77843 9.82065 3.129574 -2.696058 -0.028512
15.02005 8.53978 15.24329 4.068553 -1.111232 -1.494586
12.60504 9.01788 8.59084 -0.831885 0.913276 3.124541
16.92790 11.19792 15.33919 -3.844472 0.301470 -2.402487
0.84358 8.80294 13.65642 -2.182710 3.271523 -1.357427
15.21357 6.41563 0.52221 -2.761514 2.508048 -2.305817
14.83864 14.34297 5.32054 3.518575 -0.603933 0.618863
13.96727 15.20404 16.91403 -1.559669 -2.784998 1.321192
16.95647 0.05478 5.49100 -3.515200 0.034072 0.075993
0.48668 14.73644 3.40340 -0.425846 4.123443 -0.509004
14.99827 16.36305 2.84137 0.295581 -3.488759 1.002878
14.04916 11.93081 7.52213 0.581700 3.700899 0.084547
11.17319 13.55073 7.62247 0.761920 -3.930290 0.199838
11.94740 11.85363 10.14829 2.170195 -1.211088 -3.082519
16.20220 13.57633 13.32629 -1.764138 2.198885 2.851866
13.63766 14.61768 9.42428 -3.524249 -1.048627 1.174948
16.27498 16.78435 14.09019 -3.396892 0.460254 -1.019615
16.35040 15.64347 11.05739 1.875163 0.714930 3.542437
13.54039 15.31712 12.64373 2.485391 0.972320 -3.225616
14.17234 12.38959 15.48030 1.822384 3.638344 0.011149
12.03273 14.28463 14.40027 -1.337974 -3.110924 2.053221
2.77586 4.86930 2.92027 -0.111511 -2.504575 0.400709
0.64201 12.32636 1.86315 0.598016 0.717914 -0.184052
5.25435 2.12069 15.97896 0.524878 -2.312154 -0.468900
6.01899 3.94372 7.17566 -2.648943 5.471761 -0.353015
0.60420 11.31021 11.92919 3.339445 0.313100 -0.322219
4.67610 13.56052 16.07109 -0.312551 -0.353474 -0.069532
2.13747 15.33304 9.62064 -1.949158 5.209720 1.191534
8.74528 10.80370 4.57611 0.615872 -3.529628 1.515097
8.65089 2.42036 3.15200 -0.854715 -3.048368 -0.245663
7.56100 14.93544 6.50093 1.697059 -1.920364 1.220284
11.90873 0.96061 1.27574 0.728330 0.083120 -0.632214
12.56812 6.83783 4.66410 -9.030789 5.461104 -3.064428
13.56180 7.36935 10.09102 1.414183 -0.975970 -0.684549
13.63994 9.58418 11.43272 -2.946087 0.467952 0.007112
2.01919 3.93644 15.49910 -0.706836 0.749705 0.225199
0.81162 8.56590 10.60573 0.786626 -0.025894 1.415683
8.29783 4.36788 7.21943 2.713637 -3.704097 -1.337548
6.30671 10.14390 16.65787 -2.279139 -3.925099 -1.227827
8.18231 16.17512 2.73223 -0.184668 -1.040672 -3.032276
7.96879 0.00803 4.90119 -0.797551 2.000932 2.062609
4.05703 7.05828 9.69373 -1.527523 -0.322139 -0.178572
1.29751 3.16360 11.80694 1.965964 -0.885573 -1.058444
7.42579 6.80813 13.34680 1.860794 -0.360866 1.078657
4.86293 9.23839 5.08486 -1.244918 -0.188443 0.963337
2.02864 9.37266 1.26726 -1.673433 -1.700806 0.544587
15.51003 6.31535 7.96696 0.385954 -1.095146 0.347125
1.59241 7.89383 7.67061 -0.870514 -1.186783 -0.328749
1.02049 10.76998 8.69790 -0.917923 0.859933 -1.044301
2.84015 13.68908 9.03327 2.786168 -6.862605 -3.275059
7.43274 10.75174 2.64627 -1.587385 -1.703680 -3.011379
7.04452 11.96746 0.19200 2.603862 5.489612 2.323775
9.76690 12.84065 4.73292 4.244359 5.935971 0.633487
8.09611 15.12440 16.16750 1.380107 -0.896598 0.605498
15.14404 13.10811 2.19603 0.412700 0.437104 -0.767969
5.33337 9.80949 9.84986 -0.302581 1.057247 0.768248
7.00715 12.79310 13.81678 -0.817975 -1.908878 -0.299870
12.12069 14.72964 2.61137 -0.679625 2.120874 0.799741
11.72531 1.30087 7.69709 0.717509 0.061714 -1.219847
0.10129 4.74164 13.15592 -3.146487 1.718784 1.767560
14.17385 6.67886 4.84144 14.037024 -0.691515 1.533443
15.29650 10.50411 12.57914 0.012922 0.751022 4.244171
12.78468 8.35958 16.47281 0.496317 0.511582 -0.033738
11.62040 12.89720 0.35617 0.234834 0.240546 0.550454
3.29621 5.42279 2.15041 0.469948 0.155675 -0.586731
1.68850 12.45985 2.12439 1.501990 -0.587434 -0.263179
4.61900 2.41782 16.82034 -0.141819 -0.154378 0.193284
2.22619 5.59838 3.50489 -0.382326 0.197624 0.517330
0.22069 11.67955 1.10699 0.175458 -1.191600 -1.243943
5.58030 3.01975 15.46380 0.150913 0.239469 -0.265417
6.10512 8.98305 4.67139 0.342941 0.328517 -0.587352
2.29109 10.09048 0.17101 -0.267344 0.898385 -0.079778
15.01342 7.44861 8.51205 0.412306 0.436029 -0.762728
2.43812 8.88948 7.40353 0.848169 -0.175012 0.080017
1.99963 10.45995 9.57541 0.537316 0.987646 -0.379974
3.97514 12.98647 9.14892 1.094880 -1.630128 -0.627382
6.92885 11.98165 2.88527 -0.570837 -0.077344 0.116969
7.27983 12.53640 1.36363 1.115535 2.538690 0.259906
8.50714 13.23864 4.53769 -0.230440 -0.060567 0.335122
6.99635 15.71754 15.68734 -0.344918 -0.850449 -0.441658
14.42061 12.31340 2.97193 -1.031014 0.133758 0.413806
5.90102 10.03847 8.65747 0.919273 -0.122608 -0.044451
6.90746 13.95359 13.16500 0.293727 0.581310 0.423544
11.94299 13.48460 3.05660 0.661776 -0.370876 -0.068554
10.64276 1.06169 8.43983 0.022152 -0.086597 0.881900
0.36140 5.83807 12.43291 -0.573582 0.390350 -0.224522
13.52110 5.52862 5.09887 3.889795 -2.771996 2.079175
16.00430 10.25396 11.48557 0.470130 -0.537722 0.289166
11.47866 8.12641 16.37243 -0.691773 -0.624832 0.611478
11.71432 11.56179 0.28835 0.414751 -0.349793 -0.761364
6.98310 4.06897 6.75107 -2.275100 0.204669 -0.754247
6.07217 3.76795 8.24799 1.031216 2.396418 0.867570
5.54898 3.08731 6.68204 0.006484 1.901474 -2.846170
16.92812 11.44360 12.74333 0.382890 1.006298 0.449818
1.37816 12.07609 11.98257 0.394805 0.371915 -0.050823
0.07536 11.40437 10.99343 -0.085025 0.421464 -0.489601
5.72567 13.50802 15.74904 -0.641616 0.243402 -0.009882
4.31612 14.59209 16.00750 -0.185986 0.062714 -0.105436
4.60935 13.22533 0.11155 -0.079620 0.045877 0.077555
1.48271 14.57917 9.19403 -2.539986 1.382703 0.578737
2.50851 15.99153 8.83091 0.090505 0.388209 -0.089366
2.98160 14.85844 10.12135 0.341609 2.081515 2.361190
7.85668 10.27519 4.25489 -0.147340 -1.071560 1.452877
8.47906 11.48688 5.36171 -1.154043 -1.042727 0.550677
9.16111 11.38269 3.74209 -0.312429 -1.454398 -0.136639
9.56410 2.40554 3.74811 0.039064 -0.723063 -0.948243
8.81226 1.87815 2.21848 0.769605 -0.205466 0.495347
8.38553 3.45136 2.96515 1.027831 0.116617 0.312088
6.92591 15.51782 7.14400 -1.228792 0.459446 1.190059
7.34792 14.09730 5.83569 -0.518987 -0.878012 -0.060750
6.96511 15.45500 5.75230 -0.500618 0.573118 -0.626181
12.59822 1.13288 2.11401 -0.014034 -0.012867 -0.060474
10.91576 1.28530 1.54089 -0.523428 0.215565 0.169022
11.89962 16.89959 1.02726 -0.066543 -0.267963 -0.174039
13.04744 6.09947 3.99848 -3.690587 -0.445404 -2.696591
12.93573 6.73172 5.69314 -3.490254 0.795809 2.094327
11.48651 6.69427 4.66066 -1.055016 -0.620815 0.263651
14.08871 8.30074 9.95709 0.473922 -0.302330 -0.606173
12.93576 7.42917 10.97857 -0.533273 -0.516964 -0.369728
14.26569 6.55813 10.19890 0.375082 -0.416050 0.329163
13.43741 10.08864 12.39647 -1.293555 -0.312389 -0.812874
13.78268 8.53394 11.60785 0.251885 0.298641 0.946728
14.53612 9.99592 10.99604 -0.921197 -0.128145 -1.605086
2.25877 4.19707 14.46327 -0.566544 -0.243461 0.345577
2.90616 3.57449 16.00848 -0.094252 0.021541 0.050933
1.25444 3.17311 15.51678 -0.698739 0.013480 -0.170645
1.35531 7.61919 10.58315 -0.233905 -0.209132 0.067909
16.74302 8.37245 10.69906 -0.277694 -0.154809 0.019240
1.00962 9.08630 9.66438 -0.329426 -0.874268 0.428022
7.89001 5.14854 6.54757 -0.834252 -1.479865 -4.096039
7.71614 4.32632 8.14841 -0.792029 -3.289993 1.207698
9.37340 4.56721 7.42683 2.871479 -3.467682 -1.473884
5.69748 11.04771 16.43502 -0.645617 -1.935732 -0.726844
7.35742 10.35507 16.46960 0.278283 -1.716219 -0.659601
5.97093 9.32913 16.02531 -0.262687 -0.561021 -0.400249
8.71950 15.96570 1.80629 0.020172 -0.238064 -0.454243
8.64916 0.02182 3.22144 0.249663 -0.380891 -1.209772
8.23282 15.30499 3.38181 0.448438 -0.330207 -0.310013
9.02572 16.92672 4.67604 0.315418 -0.202253 0.830163
7.43102 16.14714 4.49927 0.013754 0.555111 0.659507
7.83030 0.05823 5.97673 0.159967 0.254863 0.203544
4.83040 6.31154 9.81380 -0.180445 -0.137396 0.378331
4.46340 7.91415 9.15845 -0.344778 -0.203279 0.031965
3.68309 7.35964 10.67644 -0.003043 0.087397 0.108075
1.42979 2.09308 11.65078 0.380861 0.038920 -0.011314
1.56899 3.39102 12.84595 0.433393 -0.580000 -0.546949
0.26033 3.43429 11.62405 0.287172 -0.612992 -0.666219
6.56125 6.89666 14.01484 0.586008 -0.073888 -0.230046
7.39907 7.56538 12.55748 1.038410 -0.684237 0.438986
7.43350 5.83878 12.88367 0.161877 -0.499444 -0.080089
-----------------------------------------------------------------------------------
total drift: 0.034384 0.024110 -0.063455
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.7074421895 eV
energy without entropy= -1798.6434611079 energy(sigma->0) = -1798.68611516
d Force = 0.2028096E-01[ 0.202E-01, 0.203E-01] d Energy = 0.2030377E-01-0.228E-04
d Force =-0.7778762E-01[-0.779E-01,-0.777E-01] d Ewald =-0.7778773E-01 0.112E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 57 -------------------------------------------
--------------------------------------------
Iteration 57( 1) number of electron 1312.0000255 magnetization
--------------------------------------------
Iteration 57( 2) number of electron 1312.0000255 magnetization
--------------------------------------------
Iteration 57( 3) number of electron 1312.0000255 magnetization
--------------------------------------------
Iteration 57( 4) number of electron 1312.0000255 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9152232 -503.5027108 -538.5568378 -6.0184722 -3.5160077 40.6716154
in kB -172.4844250 -164.1971563 -175.6286498 -1.9626826 -1.1466045 13.2634114
external PRESSURE = -170.7700770 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.82 kB
total pressure = -167.95 kB
Total+kin. -169.539 -161.506 -172.819 -2.137 -0.969 13.205
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12342 1.34486 16.78403 0.208197 -0.734192 0.044932
4.13952 1.63368 6.54803 -2.347731 -0.983874 -1.502477
1.38148 3.74943 1.97389 -1.241673 -0.294004 -0.757813
4.15961 4.05726 4.13860 0.785633 0.488114 1.245093
1.77558 1.76753 8.61371 0.014651 0.970610 0.081035
4.09289 1.03222 14.66300 -0.987351 -0.755227 -1.362748
2.40346 4.13295 10.64717 0.672453 0.796675 -1.514551
4.58265 3.98332 13.03661 0.232115 -0.094362 -0.459756
1.39539 5.48059 16.38385 -1.156735 1.142274 0.810459
4.99459 5.44705 6.84636 -2.390038 1.256530 -1.050162
0.97986 10.59673 2.66111 -0.668144 -0.154151 2.142608
3.99322 10.73265 3.83782 -1.095948 1.030576 -1.763032
2.62963 6.34421 8.69288 0.749658 -2.247457 -0.141555
3.99760 6.59462 15.27541 -0.731263 0.439736 0.564908
1.40231 9.62094 12.04748 1.056344 -0.699288 1.687958
4.21230 9.19574 13.33794 -0.217201 0.312599 -0.478428
1.24453 13.26415 0.27489 -0.168000 1.153632 -0.982776
4.00712 13.25961 5.88475 -1.343618 -0.476771 -0.253191
1.52855 15.85479 2.12772 -0.349703 0.247543 -0.147642
4.10858 16.17558 4.30128 -0.375670 0.038128 -0.359385
1.48653 12.63322 7.77834 -0.659209 -0.336106 -3.376748
3.62842 12.44494 15.00116 -1.467259 -0.719992 -1.281776
1.20364 16.34115 10.87267 -2.657453 2.414968 2.583687
3.83911 15.29172 12.83202 -0.704610 -0.085396 0.276988
6.88185 1.21149 16.74611 0.780763 -0.821200 0.222440
8.16569 2.78760 6.40942 1.643720 -4.978197 -1.711073
7.01174 3.81392 2.00574 -0.821781 0.419512 -1.133430
10.06090 4.15635 4.24885 0.531468 -0.135434 -0.444267
6.65311 1.48803 8.77095 1.004325 -1.317106 1.480658
9.64529 1.55730 14.56497 0.099146 0.163885 -0.425532
7.19038 3.98433 11.03342 0.142027 -0.603517 0.457213
9.97520 4.17296 12.52953 0.328349 0.320654 0.171120
6.73046 6.66230 0.02232 0.718677 -0.233563 0.578313
9.77725 6.67144 6.79597 2.071628 3.086106 -0.326046
6.05956 9.65064 1.45402 -2.295834 -1.671216 0.433001
10.02338 9.58447 5.20414 0.916564 -0.439021 0.567382
7.09459 6.38483 8.92166 -1.929615 1.747791 1.586337
8.99279 7.03214 14.35431 1.963130 -0.040051 0.720855
6.78074 9.00828 11.19387 2.251905 0.051304 0.557742
9.73851 10.00345 12.45911 0.188519 -0.322807 -0.568719
8.04805 13.04947 15.66406 2.342237 0.881798 -0.737220
10.01641 12.21431 6.75692 0.522353 -0.218945 3.051344
6.37992 16.55806 2.34517 -1.662411 0.350140 -1.285974
7.27952 1.58422 4.11623 -2.033293 0.184702 0.089351
7.09700 13.61905 7.76457 0.348988 -1.856025 1.882271
10.46226 13.16827 13.94369 0.151732 -0.203615 0.160644
6.57567 15.69131 10.38992 0.694917 -0.868096 -0.571655
9.59580 15.92304 12.30488 0.375841 -0.359794 -0.007196
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9.02562 16.92666 4.67624 0.319560 -0.203146 0.828422
7.43085 16.14710 4.49922 0.015125 0.556421 0.660379
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4.83039 6.31164 9.81381 -0.177334 -0.140913 0.378918
4.46338 7.91396 9.15820 -0.344870 -0.202508 0.033527
3.68300 7.35951 10.67650 -0.001989 0.088162 0.106956
1.42972 2.09305 11.65094 0.380942 0.041166 -0.012616
1.56937 3.39080 12.84599 0.430684 -0.578435 -0.550356
0.26049 3.43445 11.62404 0.286507 -0.612837 -0.665557
6.56124 6.89669 14.01511 0.587890 -0.073208 -0.233642
7.39941 7.56511 12.55714 1.036339 -0.684936 0.441854
7.43342 5.83897 12.88379 0.161785 -0.509164 -0.083447
-----------------------------------------------------------------------------------
total drift: 0.035527 0.018245 -0.063693
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.7281088863 eV
energy without entropy= -1798.6644509369 energy(sigma->0) = -1798.70688957
d Force = 0.2064264E-01[ 0.206E-01, 0.207E-01] d Energy = 0.2066670E-01-0.241E-04
d Force =-0.7699600E-01[-0.771E-01,-0.769E-01] d Ewald =-0.7699613E-01 0.132E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 58 -------------------------------------------
--------------------------------------------
Iteration 58( 1) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 58( 2) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 58( 3) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 58( 4) number of electron 1312.0000254 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.8992610 -503.5110277 -538.5338792 -6.0011599 -3.5148692 40.6536336
in kB -172.4792196 -164.1998685 -175.6211628 -1.9570369 -1.1462332 13.2575474
external PRESSURE = -170.7667503 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.82 kB
total pressure = -167.95 kB
Total+kin. -169.530 -161.503 -172.809 -2.133 -0.968 13.200
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12344 1.34480 16.78404 0.207701 -0.733526 0.044727
4.13949 1.63368 6.54805 -2.346345 -0.983265 -1.501697
1.38144 3.74940 1.97389 -1.241091 -0.294046 -0.757107
4.15958 4.05727 4.13857 0.787199 0.487480 1.245387
1.77558 1.76753 8.61376 0.014763 0.970770 0.080276
4.09284 1.03221 14.66301 -0.986656 -0.755157 -1.362735
2.40346 4.13290 10.64717 0.673423 0.798398 -1.515829
4.58259 3.98334 13.03656 0.232793 -0.094064 -0.459507
1.39541 5.48057 16.38389 -1.156898 1.141910 0.809036
4.99462 5.44702 6.84633 -2.391271 1.258207 -1.050027
0.97985 10.59675 2.66110 -0.668657 -0.153692 2.143772
3.99324 10.73266 3.83784 -1.096820 1.030743 -1.763485
2.62966 6.34426 8.69289 0.749887 -2.249093 -0.141132
3.99761 6.59465 15.27540 -0.731876 0.438612 0.563905
1.40226 9.62091 12.04744 1.058136 -0.698964 1.688350
4.21231 9.19571 13.33798 -0.217321 0.313042 -0.480719
1.24450 13.26414 0.27487 -0.168617 1.154422 -0.983831
4.00715 13.25960 5.88472 -1.344102 -0.476390 -0.252440
1.52852 15.85479 2.12770 -0.350163 0.246947 -0.146572
4.10851 16.17556 4.30127 -0.374983 0.038613 -0.359909
1.48656 12.63322 7.77830 -0.663435 -0.335499 -3.376688
3.62847 12.44497 15.00117 -1.468005 -0.721369 -1.283226
1.20367 16.34114 10.87266 -2.659362 2.415035 2.586815
3.83905 15.29177 12.83204 -0.703848 -0.086109 0.276767
6.88179 1.21150 16.74613 0.781838 -0.821906 0.222127
8.16568 2.78759 6.40938 1.645229 -4.977354 -1.709550
7.01175 3.81390 2.00572 -0.820127 0.418685 -1.132410
10.06086 4.15635 4.24883 0.532664 -0.134869 -0.444243
6.65306 1.48803 8.77099 1.004005 -1.316071 1.479506
9.64526 1.55734 14.56496 0.099338 0.163782 -0.424347
7.19037 3.98434 11.03343 0.141525 -0.603417 0.457497
9.97524 4.17295 12.52952 0.327653 0.320968 0.171774
6.73046 6.66231 0.02232 0.718233 -0.234983 0.577850
9.77724 6.67148 6.79597 2.070484 3.083523 -0.325437
6.05955 9.65063 1.45405 -2.294497 -1.669679 0.431977
10.02336 9.58447 5.20420 0.917411 -0.438629 0.567134
7.09460 6.38483 8.92173 -1.929530 1.746584 1.585139
8.99274 7.03213 14.35434 1.964018 -0.039829 0.720078
6.78074 9.00827 11.19385 2.250709 0.052546 0.557933
9.73854 10.00342 12.45907 0.187876 -0.321645 -0.568811
8.04805 13.04946 15.66411 2.344268 0.883220 -0.738746
10.01641 12.21433 6.75700 0.521513 -0.218449 3.049344
6.37991 16.55806 2.34518 -1.660683 0.350677 -1.286312
7.27955 1.58424 4.11624 -2.032488 0.182167 0.088989
7.09698 13.61899 7.76458 0.349410 -1.856382 1.882568
10.46229 13.16831 13.94364 0.153084 -0.203711 0.163397
6.57570 15.69135 10.38991 0.694849 -0.868602 -0.570681
9.59577 15.92300 12.30490 0.375948 -0.360297 -0.005906
12.48536 1.94901 16.78431 0.796804 1.029008 -1.353946
16.02230 1.43971 6.61886 0.310504 -0.064790 0.279703
12.97490 4.37139 2.17376 -0.658575 -0.488473 -1.647637
15.86406 3.84010 4.27175 1.252834 -0.254672 0.282996
13.43700 1.47313 8.95324 1.426393 0.189491 2.370435
15.24577 1.38215 14.76384 -0.669581 -0.599843 0.050310
12.79725 4.42000 10.67457 -0.604394 0.479069 -0.201452
14.98738 4.45911 13.25731 -2.455065 0.697753 0.166206
13.58509 7.25987 1.11378 0.717092 -0.910577 1.189633
15.95377 6.64530 5.90525 4.262216 0.612677 0.232942
12.95523 8.57603 4.05309 0.163544 4.392498 -2.290640
15.87090 9.80638 4.92696 0.700933 -0.361755 -0.914630
12.47493 7.05150 8.59907 -4.149287 2.328555 2.359529
15.50986 6.68239 15.65524 -0.377795 -0.358829 0.146885
12.18873 9.87423 10.27111 -2.353413 0.408325 -2.898416
16.31013 9.70990 14.27244 2.242415 -1.346472 2.326833
13.00875 13.74326 15.99293 1.352558 0.144794 -1.312543
15.55879 12.87276 6.47725 0.181224 0.585113 -0.082738
14.09830 14.92604 1.84387 0.405247 0.829218 -0.640309
16.05057 15.64149 4.31270 0.067827 -0.246036 -1.048065
12.71639 12.95742 8.67031 -0.794065 0.008972 0.416279
15.96345 12.85981 15.13337 0.183413 -0.345616 0.212478
12.74123 15.72505 10.85490 0.395741 0.522439 0.213387
15.55616 15.38851 12.82059 0.341020 -0.113692 -0.949699
0.33783 16.97258 1.02196 3.860767 0.455157 -0.124166
3.19157 2.99628 5.50856 3.818843 -1.077294 -0.589501
2.26697 2.50959 0.80152 -4.066746 -0.346038 0.852052
4.97428 5.58471 4.98467 -1.449440 -2.730490 2.053866
5.56828 2.97978 3.19197 -1.222510 7.266077 -0.513468
2.81657 0.57602 7.54489 0.179462 4.113856 0.355962
0.40302 2.60287 7.47049 0.038849 -3.915635 0.580826
0.92166 1.10401 10.22144 2.035275 -2.545160 -2.784959
3.98505 2.09347 12.97724 1.359684 1.939311 3.176988
3.04313 3.05622 9.23429 -3.845588 -0.945594 1.417858
4.06620 4.67964 14.77911 3.106252 3.347051 -3.377781
6.49859 4.10848 12.84603 -2.880004 -0.750518 -3.221253
3.80985 4.98071 11.62389 -0.767414 -3.906429 1.420395
2.18734 0.49922 15.28922 1.343359 2.526215 1.926669
16.53341 2.37377 15.99385 0.205989 -3.954888 -0.861045
0.41933 4.96736 0.90812 3.913048 -1.190305 -0.724995
4.82049 12.46735 4.30002 -3.022393 -1.153574 2.248296
4.25169 10.16862 1.98567 3.623161 0.768462 2.681898
2.09057 10.81363 4.21023 1.882587 -0.925939 -3.877519
3.25245 5.10653 7.45357 2.505290 3.297916 0.848827
1.46277 5.48533 9.85466 3.732878 -1.017596 -0.730395
3.09740 7.77800 14.06786 4.657880 -0.002856 1.138256
4.72061 10.70771 14.65187 -3.468794 -0.087449 -2.358955
5.84196 8.25908 12.70252 -3.478197 4.867253 -2.013888
3.28422 9.88804 11.90766 -1.475870 -2.094985 3.565772
2.91099 6.55582 16.80539 -0.217254 -1.726836 -3.875029
0.31175 6.41710 15.15616 -1.767977 -0.556936 4.550419
3.33511 15.05320 5.61037 3.144124 -1.127626 -2.295132
2.44725 14.65585 0.89765 -3.887522 -0.251701 1.299890
5.14305 0.53211 5.29176 -4.355059 -0.995700 1.255234
5.27812 15.27796 3.15455 -0.454984 3.857510 1.072136
2.75187 0.01964 3.16219 0.402561 -3.875037 0.262619
2.36379 12.28150 6.13102 1.962450 2.996814 2.819416
16.84233 13.65105 7.62868 1.073749 -3.330241 -1.803674
3.09684 13.44729 13.37567 2.174587 1.385872 1.674844
4.92116 16.27518 14.17992 -3.685108 1.331528 -1.793650
4.85903 14.87213 11.13693 0.997153 2.156068 1.788600
2.21526 16.42525 12.54368 1.326244 -2.328836 -2.598785
2.05473 11.95489 16.03984 2.232350 3.623998 0.383621
16.70113 14.04150 16.42621 1.634511 -3.954457 -1.210238
6.17088 16.62771 0.52479 1.193213 3.172698 1.958305
9.56797 2.59773 5.25565 -0.750801 2.939921 4.431126
7.90470 2.31128 1.10026 -5.089174 0.369606 -4.315363
10.91123 5.49905 5.58291 -3.821913 -0.952897 0.436132
11.54485 3.33322 3.09746 0.828339 3.610027 0.255240
8.43256 4.95517 3.12028 0.222418 0.186346 0.256340
8.18293 1.43118 7.68737 -3.143311 2.432654 0.113517
5.29441 2.55068 7.90708 -2.223563 -10.127734 3.142955
5.98097 16.75531 8.91224 2.403787 1.416662 2.455885
8.83253 2.86766 13.42460 4.022885 -0.019868 0.469987
7.18162 2.09246 10.55911 -1.134485 2.866844 -2.588734
10.41265 5.74874 13.71945 -2.990936 -0.725371 -1.067585
11.66943 3.31699 11.87505 -1.205437 3.754244 -0.901692
8.97433 4.70996 11.02022 -2.116634 -2.614608 2.860742
8.15307 0.51846 15.38303 0.555952 3.932204 0.898681
6.13562 4.84227 0.50420 2.489607 2.205880 1.330964
8.96123 7.96786 5.66780 3.737474 0.324478 1.344982
6.46109 7.75524 1.65128 -0.203026 1.239047 -3.398656
10.80304 10.47106 6.67665 -2.693268 1.697287 -2.249135
11.26741 9.37707 3.69429 1.121269 -1.143007 3.776922
8.48603 5.58319 7.81432 1.944647 15.708396 7.820185
5.79324 7.01101 7.71941 1.581643 -3.652365 0.022495
6.14676 4.99762 9.86734 4.180802 -0.085310 1.214387
9.69498 8.95268 14.20665 -0.916522 -1.368738 -2.552468
7.89410 7.69795 10.21229 -3.550801 -0.150400 -0.654899
10.88730 11.70055 12.64616 -2.837833 -0.327694 2.369585
10.60033 9.00685 11.05493 0.992688 3.914021 1.711208
7.91973 10.46581 11.86583 1.467423 -3.938801 -0.079797
8.62588 6.65790 16.34220 -2.934867 0.814249 -1.833389
5.69593 7.36133 15.61008 -2.097162 -3.094339 2.221763
6.70814 2.66647 5.42691 4.293123 -2.591923 -1.688927
5.95257 1.15952 3.01375 3.070480 -6.492572 -0.784476
8.21411 12.02829 7.52323 1.078547 3.272110 -0.835589
5.12628 13.11481 7.61390 1.524851 0.615610 -2.598666
9.08494 14.32413 13.26511 4.347079 1.394689 -1.125077
7.57158 14.23604 9.60508 -3.133957 1.642743 -1.705901
10.64605 0.23810 13.46334 -4.020284 0.188792 0.020149
10.75502 15.37727 10.78915 1.596719 1.724356 3.120217
7.80182 16.73498 11.66738 0.808403 -3.549212 -1.226964
9.77470 12.42883 15.47252 -2.088964 2.134497 -3.031854
14.91046 2.59564 5.48954 3.806371 0.309886 -0.271266
13.57797 3.44233 0.49873 -3.142371 -0.833924 1.853210
16.95330 5.11171 5.28354 -3.622926 -0.024075 -0.952439
0.10199 2.79826 3.13558 -0.192134 3.895200 0.018176
14.55319 4.96594 3.28000 -0.709500 -4.026413 -1.076024
14.97033 0.54541 8.07088 -0.819557 3.717094 -1.425302
13.04351 0.66416 10.66580 0.498362 -2.352321 -2.964697
14.62031 2.52172 13.26074 2.072610 1.736001 2.977252
13.78056 3.38651 9.23989 -2.212629 -1.818705 2.371172
14.32428 5.37167 14.80444 3.302376 0.841238 -1.142175
14.17009 5.35075 11.70710 -1.129954 -4.207974 1.326777
13.60248 0.73493 15.68664 1.410817 3.953185 0.057715
10.82480 2.62778 15.85818 0.696639 -3.245649 -1.172959
12.24373 6.00202 1.66120 4.138962 -0.841541 0.526295
16.88644 8.34583 5.73993 -4.054119 0.324719 -1.715707
14.02697 8.51560 2.48003 -3.298620 -2.518204 0.621520
16.58862 11.56886 5.45223 -3.729489 -0.960236 1.437285
16.25921 9.74063 3.08842 2.530354 1.899965 3.234556
13.95647 9.61044 5.33282 1.526342 -1.448602 -3.256257
10.73548 7.61794 8.16349 -0.462445 -3.562736 -3.677666
11.62362 5.77834 9.82065 3.129703 -2.695424 -0.028958
15.02014 8.53982 15.24331 4.068637 -1.111605 -1.494763
12.60504 9.01788 8.59079 -0.831630 0.912184 3.124859
16.92784 11.19795 15.33923 -3.844081 0.301851 -2.402323
0.84364 8.80291 13.65637 -2.183065 3.271556 -1.357193
15.21348 6.41564 0.52212 -2.760552 2.508121 -2.304852
14.83864 14.34291 5.32054 3.519100 -0.603503 0.618920
13.96725 15.20400 16.91425 -1.558260 -2.784069 1.318767
16.95647 0.05480 5.49100 -3.514389 0.033982 0.076437
0.48667 14.73655 3.40347 -0.424798 4.122576 -0.509206
14.99834 16.36292 2.84130 0.296412 -3.487676 1.003129
14.04905 11.93090 7.52217 0.581526 3.700115 0.085104
11.17318 13.55070 7.62242 0.761054 -3.930576 0.201134
11.94755 11.85371 10.14840 2.169455 -1.211082 -3.082895
16.20222 13.57642 13.32636 -1.764594 2.198796 2.851126
13.63755 14.61766 9.42420 -3.524275 -1.048399 1.175824
16.27488 16.78440 14.09006 -3.396570 0.460095 -1.019057
16.35034 15.64362 11.05735 1.874561 0.713985 3.543452
13.54037 15.31723 12.64363 2.484935 0.971445 -3.225185
14.17230 12.38961 15.48033 1.822562 3.638275 0.010256
12.03267 14.28464 14.40026 -1.337578 -3.110214 2.051475
2.77597 4.86927 2.92031 -0.114575 -2.510038 0.400105
0.64223 12.32640 1.86316 0.595610 0.718822 -0.182144
5.25438 2.12062 15.97898 0.518474 -2.312922 -0.461988
6.01906 3.94400 7.17555 -2.652948 5.465106 -0.358140
0.60432 11.31024 11.92919 3.359001 0.311128 -0.331346
4.67600 13.56050 16.07092 -0.302626 -0.346127 -0.065266
2.13745 15.33314 9.62068 -1.943217 5.218344 1.197382
8.74536 10.80356 4.57620 0.621358 -3.535382 1.497798
8.65097 2.42024 3.15186 -0.849212 -3.050265 -0.245430
7.56102 14.93537 6.50088 1.702334 -1.930018 1.206014
11.90880 0.96063 1.27571 0.747699 0.080243 -0.631236
12.56791 6.83767 4.66402 -8.990138 5.458030 -3.064796
13.56182 7.36932 10.09114 1.396227 -0.979694 -0.683533
13.63993 9.58411 11.43266 -2.963388 0.485998 0.022273
2.01919 3.93639 15.49895 -0.706154 0.760009 0.224259
0.81151 8.56591 10.60578 0.791361 -0.027861 1.407065
8.29793 4.36788 7.21945 2.724315 -3.688648 -1.336508
6.30678 10.14377 16.65785 -2.291450 -3.908687 -1.228814
8.18231 16.17527 2.73225 -0.185293 -1.042201 -3.037531
7.96879 0.00779 4.90133 -0.809588 2.003967 2.054826
4.05713 7.05819 9.69385 -1.536028 -0.316207 -0.180861
1.29768 3.16371 11.80682 1.969708 -0.892658 -1.049107
7.42564 6.80800 13.34684 1.857929 -0.338710 1.084801
4.86306 9.23841 5.08475 -1.252452 -0.187160 0.966586
2.02872 9.37261 1.26742 -1.674404 -1.699889 0.544467
15.50998 6.31528 7.96699 0.380352 -1.084681 0.351613
1.59241 7.89383 7.67060 -0.871887 -1.188730 -0.328140
1.02045 10.76994 8.69785 -0.908950 0.858799 -1.036685
2.84027 13.68907 9.03323 2.795743 -6.869337 -3.272370
7.43276 10.75179 2.64628 -1.592067 -1.694641 -3.007971
7.04452 11.96749 0.19195 2.600005 5.481081 2.312833
9.76692 12.84064 4.73298 4.247477 5.936981 0.635615
8.09607 15.12448 16.16750 1.380914 -0.898038 0.605117
15.14399 13.10810 2.19587 0.421502 0.443883 -0.776600
5.33326 9.80945 9.84991 -0.301791 1.056618 0.766867
7.00725 12.79306 13.81685 -0.817277 -1.915659 -0.297742
12.12064 14.72967 2.61130 -0.677109 2.124119 0.798104
11.72531 1.30098 7.69707 0.719411 0.063026 -1.221719
0.10128 4.74174 13.15596 -3.148917 1.717235 1.766343
14.17393 6.67883 4.84147 14.003029 -0.699482 1.520679
15.29662 10.50412 12.57917 0.008574 0.753047 4.256895
12.78470 8.35950 16.47284 0.505800 0.514630 -0.032889
11.62049 12.89724 0.35614 0.235015 0.240256 0.549839
3.29562 5.42311 2.15049 0.474835 0.157622 -0.591342
1.68868 12.45982 2.12415 1.506734 -0.587835 -0.261865
4.61901 2.41759 16.82070 -0.137908 -0.155555 0.186992
2.22611 5.59815 3.50468 -0.385560 0.200845 0.522195
0.22170 11.67916 1.10709 0.173922 -1.194481 -1.248554
5.58010 3.01961 15.46376 0.151791 0.242556 -0.266196
6.10486 8.98301 4.67117 0.350853 0.326938 -0.590160
2.29070 10.09067 0.17125 -0.266821 0.898066 -0.080894
15.01349 7.44909 8.51236 0.416686 0.425556 -0.767698
2.43810 8.88937 7.40360 0.849872 -0.172600 0.079453
2.00024 10.46014 9.57542 0.528439 0.988991 -0.387015
3.97529 12.98618 9.14862 1.088423 -1.630835 -0.630056
6.92882 11.98218 2.88504 -0.566690 -0.085921 0.114670
7.27966 12.53635 1.36317 1.117423 2.543360 0.269677
8.50728 13.23855 4.53758 -0.233126 -0.059914 0.335122
6.99612 15.71710 15.68733 -0.345592 -0.848984 -0.441755
14.42113 12.31340 2.97148 -1.038615 0.126284 0.421837
5.90076 10.03855 8.65738 0.918546 -0.122904 -0.042762
6.90672 13.95304 13.16474 0.293755 0.587388 0.421198
11.94303 13.48472 3.05645 0.661472 -0.373644 -0.067794
10.64288 1.06106 8.43954 0.019510 -0.087648 0.884147
0.36084 5.83818 12.43289 -0.573308 0.390517 -0.224362
13.52119 5.52871 5.09918 3.886653 -2.772630 2.076742
16.00428 10.25417 11.48603 0.475604 -0.540250 0.279508
11.47916 8.12594 16.37209 -0.701919 -0.626974 0.610833
11.71476 11.56190 0.28814 0.414158 -0.350790 -0.761360
6.98296 4.06880 6.75060 -2.272285 0.207466 -0.752434
6.07141 3.76828 8.24785 1.031915 2.395568 0.868359
5.54902 3.08757 6.68174 0.006394 1.904800 -2.839668
16.92926 11.44391 12.74312 0.365514 1.008147 0.469217
1.37841 12.07600 11.98234 0.396287 0.371030 -0.051735
0.07534 11.40473 10.99393 -0.089973 0.421670 -0.499233
5.72603 13.50814 15.74905 -0.653217 0.244681 -0.007746
4.31581 14.59230 16.00803 -0.182853 0.055128 -0.106262
4.60940 13.22500 0.11141 -0.079559 0.046544 0.074749
1.48292 14.57935 9.19394 -2.539981 1.382441 0.578532
2.50871 15.99195 8.83106 0.087778 0.383019 -0.084993
2.98164 14.85905 10.12185 0.333483 2.081000 2.352480
7.85667 10.27541 4.25524 -0.149051 -1.074310 1.450547
8.47917 11.48655 5.36117 -1.156792 -1.030125 0.566203
9.16127 11.38305 3.74228 -0.314592 -1.460254 -0.133985
9.56416 2.40533 3.74834 0.035660 -0.725718 -0.950411
8.81226 1.87759 2.21831 0.768616 -0.198838 0.501362
8.38623 3.45158 2.96581 1.021663 0.117082 0.305599
6.92615 15.51751 7.14366 -1.237266 0.467878 1.199951
7.34802 14.09687 5.83587 -0.517475 -0.873493 -0.058433
6.96501 15.45495 5.75215 -0.497904 0.569315 -0.623647
12.59867 1.13285 2.11409 -0.021013 -0.014193 -0.067777
10.91624 1.28562 1.54041 -0.536432 0.218938 0.174422
11.89964 16.89959 1.02718 -0.067062 -0.266681 -0.173388
13.04752 6.09905 3.99831 -3.692418 -0.443634 -2.691701
12.93541 6.73216 5.69333 -3.484168 0.790672 2.096228
11.48617 6.69427 4.66094 -1.059100 -0.622121 0.267948
14.08847 8.30034 9.95725 0.481600 -0.288396 -0.608200
12.93551 7.42922 10.97853 -0.532700 -0.516111 -0.370022
14.26522 6.55815 10.19912 0.383298 -0.424564 0.329535
13.43700 10.08883 12.39683 -1.288267 -0.319736 -0.828150
13.78317 8.53447 11.60809 0.251790 0.281900 0.947893
14.53574 9.99590 10.99622 -0.910239 -0.121561 -1.609150
2.25864 4.19743 14.46314 -0.565741 -0.244896 0.347419
2.90591 3.57473 16.00863 -0.088748 0.019285 0.051409
1.25466 3.17320 15.51669 -0.704756 0.007516 -0.170952
1.35553 7.61932 10.58238 -0.235982 -0.207571 0.071733
16.74298 8.37220 10.69884 -0.278290 -0.154887 0.019239
1.00980 9.08616 9.66425 -0.331656 -0.873120 0.431856
7.88958 5.14846 6.54710 -0.827269 -1.485130 -4.084252
7.71592 4.32542 8.14832 -0.784973 -3.282563 1.203487
9.37432 4.56721 7.42644 2.849789 -3.464002 -1.475204
5.69670 11.04780 16.43455 -0.630380 -1.949590 -0.720779
7.35736 10.35504 16.46920 0.277583 -1.715960 -0.659803
5.97069 9.32879 16.02589 -0.262889 -0.562952 -0.402621
8.71964 15.96585 1.80636 0.019034 -0.238545 -0.454175
8.64954 0.02165 3.22127 0.249884 -0.376120 -1.205096
8.23271 15.30516 3.38165 0.449041 -0.333670 -0.307467
9.02552 16.92660 4.67645 0.322971 -0.204097 0.826788
7.43068 16.14706 4.49916 0.016456 0.557788 0.661190
7.83004 0.05818 5.97664 0.159051 0.254501 0.209862
4.83037 6.31173 9.81383 -0.174078 -0.144622 0.379484
4.46336 7.91376 9.15796 -0.344854 -0.201453 0.035001
3.68291 7.35939 10.67655 -0.001075 0.089010 0.105979
1.42966 2.09301 11.65111 0.380951 0.042606 -0.013898
1.56975 3.39057 12.84602 0.427931 -0.577062 -0.553458
0.26065 3.43460 11.62404 0.286018 -0.612855 -0.664930
6.56124 6.89673 14.01538 0.589816 -0.072540 -0.237409
7.39976 7.56484 12.55680 1.034255 -0.685645 0.444857
7.43333 5.83917 12.88391 0.161682 -0.518809 -0.086780
-----------------------------------------------------------------------------------
total drift: 0.033543 0.020924 -0.064537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.7490681101 eV
energy without entropy= -1798.6858805799 energy(sigma->0) = -1798.72800560
d Force = 0.2100364E-01[ 0.210E-01, 0.210E-01] d Energy = 0.2095922E-01 0.444E-04
d Force =-0.7620629E-01[-0.763E-01,-0.761E-01] d Ewald =-0.7620598E-01-0.316E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 59 -------------------------------------------
--------------------------------------------
Iteration 59( 1) number of electron 1312.0000253 magnetization
--------------------------------------------
Iteration 59( 2) number of electron 1312.0000253 magnetization
--------------------------------------------
Iteration 59( 3) number of electron 1312.0000253 magnetization
--------------------------------------------
Iteration 59( 4) number of electron 1312.0000253 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9165765 -503.5204335 -538.5715793 -5.9852033 -3.5179345 40.5969104
in kB -172.4848664 -164.2029358 -175.6334571 -1.9518333 -1.1472328 13.2390493
external PRESSURE = -170.7737531 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.82 kB
total pressure = -167.95 kB
Total+kin. -169.532 -161.499 -172.818 -2.130 -0.968 13.182
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12345 1.34474 16.78406 0.207031 -0.732877 0.044621
4.13945 1.63367 6.54806 -2.345298 -0.982631 -1.501216
1.38140 3.74937 1.97389 -1.240305 -0.293986 -0.756313
4.15956 4.05727 4.13853 0.787904 0.488183 1.246284
1.77558 1.76754 8.61380 0.014645 0.970927 0.079993
4.09280 1.03221 14.66303 -0.985946 -0.754872 -1.362835
2.40346 4.13285 10.64716 0.674628 0.800681 -1.517216
4.58252 3.98335 13.03651 0.233518 -0.093500 -0.459337
1.39542 5.48056 16.38393 -1.156496 1.141173 0.807847
4.99464 5.44699 6.84629 -2.392902 1.260262 -1.050102
0.97984 10.59677 2.66110 -0.669099 -0.153319 2.144966
3.99327 10.73268 3.83785 -1.097664 1.030568 -1.763916
2.62968 6.34431 8.69290 0.750380 -2.250798 -0.140709
3.99763 6.59467 15.27539 -0.732649 0.437389 0.562705
1.40220 9.62088 12.04740 1.060056 -0.698819 1.688855
4.21232 9.19567 13.33801 -0.217262 0.313332 -0.482908
1.24448 13.26412 0.27486 -0.169828 1.155721 -0.985692
4.00719 13.25959 5.88470 -1.344761 -0.476207 -0.251367
1.52849 15.85478 2.12767 -0.351256 0.246187 -0.145078
4.10843 16.17553 4.30126 -0.374361 0.039393 -0.360445
1.48658 12.63322 7.77827 -0.663962 -0.335233 -3.375256
3.62852 12.44500 15.00118 -1.468400 -0.722918 -1.284616
1.20370 16.34113 10.87265 -2.660568 2.415598 2.586792
3.83899 15.29183 12.83207 -0.703068 -0.086883 0.276605
6.88174 1.21152 16.74614 0.782655 -0.822705 0.221377
8.16568 2.78757 6.40934 1.645907 -4.975960 -1.707604
7.01175 3.81387 2.00569 -0.817816 0.416312 -1.131062
10.06081 4.15635 4.24881 0.533450 -0.135818 -0.443944
6.65300 1.48802 8.77103 1.004132 -1.315076 1.478585
9.64523 1.55737 14.56496 0.099930 0.163625 -0.422999
7.19037 3.98435 11.03344 0.140979 -0.603230 0.457787
9.97527 4.17295 12.52951 0.326698 0.321254 0.172430
6.73046 6.66231 0.02232 0.718198 -0.235388 0.577308
9.77723 6.67151 6.79596 2.068286 3.081250 -0.323936
6.05953 9.65062 1.45408 -2.293542 -1.668408 0.430997
10.02334 9.58447 5.20425 0.918447 -0.438750 0.566811
7.09461 6.38484 8.92179 -1.929619 1.745554 1.584007
8.99268 7.03211 14.35436 1.965034 -0.038982 0.718996
6.78074 9.00825 11.19384 2.249830 0.053943 0.558339
9.73856 10.00338 12.45902 0.187731 -0.319222 -0.568463
8.04805 13.04945 15.66416 2.348960 0.884016 -0.741851
10.01640 12.21435 6.75709 0.520532 -0.217752 3.047228
6.37989 16.55806 2.34518 -1.658681 0.351365 -1.286843
7.27957 1.58426 4.11625 -2.031489 0.179766 0.088551
7.09695 13.61893 7.76459 0.349501 -1.856333 1.882387
10.46232 13.16836 13.94358 0.156191 -0.203425 0.168065
6.57574 15.69140 10.38991 0.694981 -0.868857 -0.569391
9.59574 15.92297 12.30492 0.376099 -0.361870 -0.003614
12.48536 1.94901 16.78428 0.796007 1.026394 -1.351795
16.02234 1.43969 6.61883 0.311074 -0.065873 0.278409
12.97487 4.37137 2.17373 -0.658388 -0.489173 -1.648536
15.86405 3.84010 4.27178 1.253922 -0.253662 0.284705
13.43702 1.47311 8.95320 1.426100 0.189437 2.370095
15.24577 1.38215 14.76380 -0.671254 -0.600355 0.051264
12.79725 4.42004 10.67456 -0.605127 0.479378 -0.201727
14.98737 4.45909 13.25732 -2.455213 0.697283 0.166586
13.58515 7.25990 1.11380 0.716122 -0.910081 1.189119
15.95379 6.64535 5.90528 4.257347 0.608326 0.225545
12.95524 8.57605 4.05316 0.167290 4.384702 -2.287235
15.87095 9.80634 4.92698 0.699826 -0.361220 -0.914783
12.47487 7.05154 8.59905 -4.146620 2.328391 2.359208
15.50988 6.68240 15.65521 -0.378215 -0.358518 0.147008
12.18873 9.87424 10.27110 -2.353889 0.407208 -2.897472
16.31017 9.70990 14.27241 2.242509 -1.345134 2.327230
13.00876 13.74325 15.99291 1.347818 0.143279 -1.305395
15.55880 12.87273 6.47724 0.180513 0.587753 -0.084437
14.09834 14.92602 1.84384 0.396231 0.828693 -0.639059
16.05059 15.64148 4.31275 0.063105 -0.245779 -1.052325
12.71635 12.95743 8.67035 -0.793048 0.008567 0.415376
15.96341 12.85979 15.13335 0.178814 -0.345947 0.214696
12.74125 15.72504 10.85490 0.395509 0.521956 0.214746
15.55616 15.38852 12.82061 0.341223 -0.114250 -0.949121
0.33782 16.97258 1.02200 3.861686 0.455423 -0.124916
3.19160 2.99634 5.50859 3.818680 -1.077921 -0.589634
2.26692 2.50958 0.80146 -4.066837 -0.346532 0.851974
4.97428 5.58463 4.98468 -1.449484 -2.729960 2.053087
5.56821 2.97981 3.19202 -1.219849 7.262686 -0.515234
2.81658 0.57602 7.54488 0.179589 4.113796 0.355934
0.40303 2.60282 7.47055 0.038819 -3.915494 0.580795
0.92162 1.10399 10.22144 2.035586 -2.545097 -2.784624
3.98505 2.09346 12.97725 1.359279 1.939222 3.177039
3.04313 3.05621 9.23431 -3.845581 -0.946054 1.417483
4.06619 4.67974 14.77911 3.105973 3.346978 -3.377209
6.49855 4.10848 12.84602 -2.879856 -0.750574 -3.221333
3.80980 4.98073 11.62393 -0.767168 -3.906901 1.420381
2.18737 0.49919 15.28919 1.343537 2.526197 1.926908
16.53349 2.37377 15.99382 0.206362 -3.955302 -0.860729
0.41936 4.96737 0.90813 3.912821 -1.190526 -0.724746
4.82048 12.46740 4.30006 -3.022141 -1.153624 2.248143
4.25163 10.16867 1.98571 3.623762 0.768614 2.682262
2.09057 10.81365 4.21021 1.883106 -0.925980 -3.877342
3.25242 5.10656 7.45355 2.505744 3.297606 0.848596
1.46277 5.48535 9.85469 3.733072 -1.018350 -0.730291
3.09743 7.77803 14.06784 4.657916 -0.003034 1.138892
4.72064 10.70777 14.65193 -3.469238 -0.086774 -2.358384
5.84192 8.25915 12.70246 -3.476511 4.865322 -2.012431
3.28422 9.88806 11.90765 -1.476503 -2.095363 3.566141
2.91098 6.55577 16.80534 -0.217137 -1.726229 -3.874087
0.31177 6.41709 15.15623 -1.768387 -0.556971 4.549667
3.33514 15.05326 5.61037 3.144151 -1.127869 -2.295533
2.44729 14.65578 0.89765 -3.887904 -0.251222 1.300040
5.14302 0.53219 5.29175 -4.355605 -0.995978 1.255404
5.27814 15.27797 3.15451 -0.455780 3.857635 1.072583
2.75189 0.01958 3.16210 0.402802 -3.874825 0.263049
2.36375 12.28151 6.13103 1.963273 2.996955 2.818656
16.84230 13.65102 7.62869 1.074215 -3.330135 -1.803332
3.09683 13.44732 13.37567 2.174401 1.386806 1.674620
4.92118 16.27525 14.17987 -3.686155 1.331294 -1.793670
4.85906 14.87212 11.13698 0.996843 2.156591 1.788274
2.21525 16.42524 12.54364 1.326614 -2.328874 -2.598353
2.05474 11.95487 16.03986 2.232376 3.623962 0.384168
16.70118 14.04148 16.42621 1.636647 -3.954188 -1.209794
6.17089 16.62775 0.52474 1.192747 3.172984 1.959070
9.56792 2.59772 5.25572 -0.750070 2.941643 4.428280
7.90471 2.31130 1.10020 -5.089425 0.371305 -4.313285
10.91122 5.49905 5.58285 -3.824670 -0.957770 0.433973
11.54484 3.33321 3.09745 0.825090 3.611051 0.257135
8.43257 4.95516 3.12032 0.223765 0.190284 0.257773
8.18295 1.43122 7.68745 -3.143323 2.432463 0.112975
5.29443 2.55063 7.90710 -2.221745 -10.126461 3.140449
5.98100 16.75543 8.91220 2.403471 1.415745 2.456448
8.83250 2.86769 13.42464 4.023154 -0.019928 0.469370
7.18160 2.09246 10.55912 -1.134650 2.866560 -2.589200
10.41267 5.74876 13.71946 -2.990794 -0.725844 -1.067869
11.66946 3.31700 11.87505 -1.205280 3.754148 -0.902030
8.97433 4.70993 11.02019 -2.116412 -2.614562 2.860838
8.15310 0.51849 15.38303 0.555757 3.932015 0.898345
6.13563 4.84225 0.50422 2.490322 2.204909 1.332544
8.96116 7.96782 5.66781 3.737872 0.324887 1.344543
6.46111 7.75526 1.65129 -0.202668 1.239078 -3.398250
10.80304 10.47107 6.67660 -2.693305 1.696572 -2.248932
11.26739 9.37707 3.69421 1.120339 -1.143537 3.777586
8.48595 5.58318 7.81435 1.941321 15.699067 7.817448
5.79322 7.01097 7.71943 1.582095 -3.652173 0.022377
6.14669 4.99764 9.86738 4.181653 -0.085623 1.214037
9.69498 8.95265 14.20670 -0.916847 -1.369965 -2.551723
7.89411 7.69797 10.21232 -3.550433 -0.151564 -0.655465
10.88736 11.70056 12.64617 -2.837723 -0.328865 2.367531
10.60031 9.00686 11.05490 0.993294 3.913430 1.710550
7.91971 10.46579 11.86577 1.467527 -3.939188 -0.079664
8.62593 6.65787 16.34216 -2.935236 0.814881 -1.832843
5.69593 7.36130 15.61004 -2.096696 -3.094071 2.222960
6.70819 2.66649 5.42694 4.293164 -2.592751 -1.689760
5.95262 1.15944 3.01369 3.069550 -6.489403 -0.783166
8.21416 12.02820 7.52318 1.078584 3.272442 -0.835115
5.12625 13.11481 7.61389 1.525032 0.615404 -2.599117
9.08494 14.32422 13.26511 4.345236 1.396171 -1.126794
7.57159 14.23601 9.60518 -3.133882 1.643479 -1.706426
10.64606 0.23812 13.46330 -4.020659 0.188939 0.019529
10.75503 15.37721 10.78923 1.597130 1.724939 3.118615
7.80180 16.73495 11.66738 0.807979 -3.548781 -1.227912
9.77465 12.42887 15.47247 -2.091027 2.133373 -3.030963
14.91052 2.59560 5.48953 3.806377 0.310530 -0.270847
13.57795 3.44228 0.49869 -3.141633 -0.831565 1.854022
16.95330 5.11167 5.28357 -3.620436 -0.028288 -0.953158
0.10208 2.79821 3.13565 -0.192281 3.895567 0.017243
14.55319 4.96587 3.27998 -0.709861 -4.026496 -1.075801
14.97033 0.54535 8.07083 -0.819862 3.717618 -1.424334
13.04350 0.66414 10.66578 0.498498 -2.352193 -2.964804
14.62032 2.52173 13.26083 2.072648 1.735999 2.976423
13.78049 3.38655 9.23982 -2.212040 -1.819251 2.371327
14.32433 5.37165 14.80448 3.302410 0.841322 -1.142527
14.17012 5.35078 11.70708 -1.130319 -4.208641 1.326945
13.60240 0.73502 15.68664 1.412611 3.953269 0.056259
10.82481 2.62776 15.85823 0.695901 -3.244928 -1.174361
12.24371 6.00204 1.66123 4.139324 -0.841306 0.526022
16.88642 8.34578 5.73994 -4.053568 0.326499 -1.715599
14.02693 8.51570 2.48006 -3.298146 -2.519056 0.620464
16.58857 11.56893 5.45222 -3.728887 -0.961469 1.437666
16.25917 9.74064 3.08846 2.531036 1.899438 3.234702
13.95649 9.61039 5.33284 1.525736 -1.446417 -3.256102
10.73545 7.61793 8.16351 -0.463677 -3.562303 -3.677788
11.62362 5.77829 9.82065 3.129739 -2.695772 -0.028265
15.02019 8.53984 15.24332 4.068824 -1.112347 -1.494789
12.60505 9.01789 8.59077 -0.831460 0.912423 3.124502
16.92781 11.19797 15.33925 -3.842902 0.300598 -2.403044
0.84367 8.80289 13.65635 -2.183542 3.271551 -1.357014
15.21343 6.41564 0.52207 -2.760176 2.508361 -2.304057
14.83863 14.34287 5.32053 3.520123 -0.604474 0.620694
13.96724 15.20398 16.91436 -1.554789 -2.782136 1.315961
16.95646 0.05482 5.49099 -3.513059 0.034659 0.077595
0.48667 14.73661 3.40351 -0.422109 4.121948 -0.509754
14.99837 16.36285 2.84126 0.301008 -3.485658 1.005210
14.04900 11.93094 7.52219 0.581344 3.699545 0.085951
11.17317 13.55068 7.62239 0.760444 -3.930841 0.202260
11.94763 11.85375 10.14845 2.169302 -1.210655 -3.083444
16.20224 13.57646 13.32639 -1.764101 2.199712 2.849366
13.63750 14.61765 9.42416 -3.524402 -1.048280 1.176252
16.27484 16.78442 14.08999 -3.396124 0.460308 -1.019164
16.35031 15.64369 11.05733 1.874790 0.713842 3.543464
13.54036 15.31729 12.64358 2.484397 0.971101 -3.225666
14.17228 12.38961 15.48035 1.827236 3.636666 0.007355
12.03264 14.28464 14.40026 -1.338826 -3.108301 2.045885
2.77603 4.86925 2.92033 -0.116206 -2.512869 0.399672
0.64235 12.32643 1.86316 0.594750 0.718298 -0.181255
5.25440 2.12059 15.97899 0.515171 -2.313371 -0.458470
6.01909 3.94413 7.17549 -2.654810 5.461236 -0.359135
0.60439 11.31025 11.92919 3.368403 0.309892 -0.336210
4.67595 13.56049 16.07083 -0.297812 -0.342258 -0.062920
2.13744 15.33320 9.62070 -1.938718 5.219621 1.197124
8.74540 10.80349 4.57624 0.626561 -3.535790 1.488791
8.65101 2.42019 3.15179 -0.846015 -3.052032 -0.245088
7.56102 14.93533 6.50086 1.704993 -1.934923 1.199052
11.90884 0.96064 1.27570 0.757507 0.080043 -0.631930
12.56780 6.83759 4.66398 -9.003125 5.452846 -3.062743
13.56182 7.36930 10.09120 1.386227 -0.981810 -0.683221
13.63993 9.58408 11.43263 -2.970608 0.494944 0.030354
2.01918 3.93636 15.49888 -0.705912 0.765055 0.223818
0.81146 8.56591 10.60581 0.793567 -0.028714 1.402842
8.29798 4.36787 7.21946 2.730188 -3.681692 -1.335604
6.30681 10.14371 16.65785 -2.297264 -3.899546 -1.227471
8.18231 16.17534 2.73225 -0.186458 -1.042751 -3.040294
7.96879 0.00767 4.90140 -0.815604 2.005412 2.051137
4.05718 7.05815 9.69390 -1.540346 -0.313293 -0.182025
1.29776 3.16376 11.80676 1.971148 -0.893891 -1.043429
7.42557 6.80794 13.34687 1.856527 -0.327825 1.088161
4.86312 9.23841 5.08469 -1.256211 -0.186344 0.968006
2.02876 9.37258 1.26750 -1.674921 -1.699285 0.544430
15.50996 6.31525 7.96700 0.378468 -1.078798 0.354076
1.59241 7.89383 7.67059 -0.872594 -1.189585 -0.327866
1.02042 10.76993 8.69782 -0.904207 0.858504 -1.032861
2.84033 13.68906 9.03321 2.797416 -6.867377 -3.270271
7.43277 10.75182 2.64629 -1.593209 -1.690620 -3.006465
7.04452 11.96751 0.19193 2.595787 5.476424 2.308654
9.76693 12.84063 4.73301 4.248080 5.935430 0.637307
8.09606 15.12452 16.16750 1.380416 -0.898448 0.605387
15.14396 13.10810 2.19579 0.427752 0.445976 -0.780744
5.33321 9.80944 9.84993 -0.301523 1.056268 0.766077
7.00730 12.79304 13.81688 -0.817531 -1.919102 -0.296675
12.12062 14.72968 2.61126 -0.673744 2.128434 0.798502
11.72531 1.30103 7.69706 0.720264 0.063723 -1.222116
0.10127 4.74178 13.15598 -3.146399 1.714519 1.766119
14.17397 6.67881 4.84148 14.012576 -0.692304 1.527564
15.29667 10.50413 12.57918 0.005736 0.754834 4.261626
12.78472 8.35946 16.47285 0.510561 0.515369 -0.032006
11.62054 12.89726 0.35612 0.237468 0.240608 0.548633
3.29533 5.42327 2.15052 0.477296 0.158550 -0.593692
1.68877 12.45980 2.12403 1.509096 -0.587738 -0.260922
4.61901 2.41748 16.82087 -0.135996 -0.156141 0.183906
2.22607 5.59804 3.50458 -0.387235 0.202429 0.524605
0.22220 11.67896 1.10714 0.172673 -1.195361 -1.250505
5.58001 3.01954 15.46374 0.152215 0.244140 -0.266666
6.10473 8.98300 4.67105 0.354721 0.326139 -0.591588
2.29050 10.09077 0.17137 -0.266587 0.897864 -0.081460
15.01352 7.44933 8.51251 0.418995 0.419583 -0.769935
2.43809 8.88931 7.40364 0.850716 -0.171401 0.079173
2.00054 10.46023 9.57542 0.523956 0.989616 -0.390532
3.97537 12.98603 9.14846 1.086415 -1.630003 -0.630203
6.92880 11.98245 2.88493 -0.564561 -0.090231 0.113826
7.27959 12.53632 1.36294 1.118288 2.545245 0.273942
8.50735 13.23851 4.53753 -0.234831 -0.059510 0.335473
6.99601 15.71689 15.68733 -0.346295 -0.848364 -0.441805
14.42140 12.31340 2.97125 -1.042099 0.122694 0.425643
5.90064 10.03859 8.65734 0.918198 -0.123060 -0.041964
6.90635 13.95276 13.16461 0.293430 0.590715 0.420112
11.94305 13.48478 3.05637 0.661516 -0.375584 -0.068462
10.64294 1.06075 8.43940 0.018285 -0.088093 0.885341
0.36056 5.83824 12.43287 -0.572717 0.391343 -0.225182
13.52124 5.52876 5.09934 3.886736 -2.770048 2.078450
16.00428 10.25428 11.48626 0.478379 -0.541719 0.274552
11.47942 8.12570 16.37192 -0.706952 -0.627982 0.610614
11.71498 11.56195 0.28804 0.413653 -0.351981 -0.762578
6.98289 4.06871 6.75037 -2.270518 0.208715 -0.751561
6.07104 3.76844 8.24778 1.032104 2.395242 0.869148
5.54904 3.08771 6.68159 0.005920 1.905062 -2.836683
16.92982 11.44406 12.74302 0.356513 1.009225 0.479306
1.37854 12.07596 11.98223 0.396883 0.370667 -0.052029
0.07533 11.40491 10.99417 -0.092439 0.421827 -0.504062
5.72621 13.50821 15.74905 -0.659102 0.245353 -0.006801
4.31566 14.59240 16.00830 -0.181290 0.051431 -0.106633
4.60943 13.22484 0.11133 -0.079566 0.046888 0.073483
1.48301 14.57944 9.19389 -2.541350 1.380913 0.577473
2.50882 15.99216 8.83113 0.086615 0.380945 -0.083398
2.98166 14.85935 10.12211 0.332058 2.079039 2.349298
7.85666 10.27552 4.25541 -0.151831 -1.075882 1.447961
8.47922 11.48639 5.36090 -1.158649 -1.023572 0.574250
9.16134 11.38323 3.74237 -0.315507 -1.462951 -0.133164
9.56419 2.40522 3.74845 0.033832 -0.727574 -0.951753
8.81226 1.87731 2.21822 0.768239 -0.195705 0.504567
8.38659 3.45169 2.96613 1.018264 0.115640 0.302227
6.92628 15.51735 7.14349 -1.241551 0.472216 1.204914
7.34807 14.09665 5.83596 -0.516644 -0.871325 -0.057441
6.96496 15.45492 5.75207 -0.496611 0.567645 -0.622630
12.59889 1.13283 2.11413 -0.024481 -0.014900 -0.071781
10.91649 1.28579 1.54017 -0.542936 0.220765 0.176900
11.89965 16.89958 1.02714 -0.067119 -0.265747 -0.172807
13.04756 6.09884 3.99821 -3.693079 -0.438057 -2.686163
12.93524 6.73238 5.69343 -3.486336 0.792914 2.085835
11.48599 6.69426 4.66109 -1.052996 -0.620702 0.262516
14.08834 8.30014 9.95734 0.485332 -0.281892 -0.608928
12.93538 7.42925 10.97851 -0.531925 -0.515698 -0.370322
14.26499 6.55817 10.19923 0.387132 -0.428296 0.329867
13.43680 10.08892 12.39701 -1.285753 -0.323001 -0.835165
13.78341 8.53473 11.60821 0.251739 0.273567 0.948380
14.53555 9.99589 10.99631 -0.904555 -0.118315 -1.611362
2.25857 4.19760 14.46308 -0.565321 -0.245580 0.348321
2.90579 3.57484 16.00871 -0.085990 0.018178 0.051630
1.25476 3.17325 15.51664 -0.707756 0.004548 -0.171124
1.35564 7.61938 10.58200 -0.236969 -0.206818 0.073647
16.74295 8.37207 10.69873 -0.278650 -0.154945 0.019246
1.00988 9.08609 9.66419 -0.332740 -0.872519 0.433678
7.88937 5.14841 6.54685 -0.824106 -1.487336 -4.078414
7.71580 4.32496 8.14828 -0.781202 -3.278608 1.201373
9.37479 4.56720 7.42623 2.838677 -3.462328 -1.475721
5.69632 11.04784 16.43432 -0.623305 -1.956174 -0.717617
7.35734 10.35503 16.46900 0.278401 -1.715653 -0.659971
5.97057 9.32862 16.02618 -0.262696 -0.564102 -0.404462
8.71970 15.96593 1.80639 0.018459 -0.238800 -0.453884
8.64973 0.02156 3.22119 0.250045 -0.373719 -1.202722
8.23265 15.30524 3.38157 0.449354 -0.335423 -0.306178
9.02542 16.92655 4.67666 0.326641 -0.205080 0.825021
7.43051 16.14703 4.49911 0.017694 0.558998 0.661950
7.82990 0.05815 5.97659 0.158498 0.254348 0.213310
4.83035 6.31183 9.81384 -0.170895 -0.148281 0.380043
4.46334 7.91356 9.15771 -0.344866 -0.200507 0.036528
3.68281 7.35927 10.67660 -0.000077 0.089819 0.104951
1.42960 2.09298 11.65127 0.380158 0.043260 -0.014996
1.57013 3.39035 12.84606 0.425852 -0.575578 -0.555525
0.26080 3.43476 11.62403 0.283290 -0.612332 -0.664760
6.56123 6.89676 14.01564 0.591646 -0.071880 -0.241087
7.40011 7.56456 12.55646 1.032200 -0.686256 0.447849
7.43325 5.83936 12.88403 0.161549 -0.528592 -0.090135
-----------------------------------------------------------------------------------
total drift: 0.037221 0.024211 -0.068634
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.7704258966 eV
energy without entropy= -1798.7085056355 energy(sigma->0) = -1798.74978581
d Force = 0.2136060E-01[ 0.213E-01, 0.214E-01] d Energy = 0.2135779E-01 0.282E-05
d Force =-0.7541749E-01[-0.755E-01,-0.753E-01] d Ewald =-0.7541770E-01 0.211E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 60 -------------------------------------------
--------------------------------------------
Iteration 60( 1) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 60( 2) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 60( 3) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 60( 4) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 60( 5) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 60( 6) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 60( 7) number of electron 1312.0000252 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9323067 -503.5333824 -538.5921026 -5.9827857 -3.5169361 40.5731975
in kB -172.4899961 -164.2071586 -175.6401500 -1.9510449 -1.1469072 13.2313164
external PRESSURE = -170.7791016 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.83 kB
total pressure = -167.95 kB
Total+kin. -169.533 -161.496 -172.821 -2.131 -0.966 13.175
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12346 1.34468 16.78408 0.206552 -0.731923 0.044530
4.13942 1.63367 6.54808 -2.344132 -0.982064 -1.500499
1.38137 3.74934 1.97389 -1.239627 -0.293877 -0.755653
4.15954 4.05728 4.13849 0.789247 0.487944 1.246707
1.77558 1.76754 8.61385 0.014093 0.970577 0.079843
4.09275 1.03220 14.66304 -0.985633 -0.754988 -1.362672
2.40347 4.13281 10.64716 0.675554 0.802239 -1.518586
4.58246 3.98337 13.03646 0.234136 -0.093117 -0.458928
1.39544 5.48055 16.38398 -1.156607 1.140585 0.806884
4.99467 5.44696 6.84625 -2.393989 1.261907 -1.050768
0.97982 10.59679 2.66109 -0.668593 -0.153122 2.146090
3.99329 10.73269 3.83786 -1.098179 1.030297 -1.764380
2.62970 6.34437 8.69290 0.750375 -2.252516 -0.140745
3.99765 6.59470 15.27539 -0.732997 0.436262 0.562376
1.40215 9.62085 12.04736 1.061152 -0.698849 1.689496
4.21233 9.19564 13.33804 -0.217575 0.313595 -0.484299
1.24445 13.26411 0.27485 -0.170053 1.156125 -0.985830
4.00723 13.25958 5.88467 -1.345108 -0.476386 -0.251350
1.52846 15.85478 2.12764 -0.350767 0.245974 -0.144758
4.10835 16.17551 4.30126 -0.373947 0.039636 -0.360528
1.48661 12.63322 7.77823 -0.663697 -0.334943 -3.374387
3.62857 12.44503 15.00118 -1.469584 -0.724036 -1.285657
1.20373 16.34112 10.87264 -2.662068 2.416093 2.586360
3.83894 15.29189 12.83209 -0.702643 -0.087236 0.276298
6.88168 1.21153 16.74615 0.783487 -0.823136 0.221033
8.16568 2.78755 6.40930 1.647308 -4.975277 -1.705165
7.01176 3.81384 2.00567 -0.816412 0.416236 -1.129792
10.06077 4.15635 4.24879 0.534006 -0.134707 -0.443666
6.65295 1.48801 8.77107 1.004324 -1.314130 1.477189
9.64520 1.55741 14.56495 0.099692 0.162761 -0.423182
7.19036 3.98436 11.03345 0.140765 -0.603543 0.457678
9.97531 4.17295 12.52950 0.326662 0.321417 0.172187
6.73046 6.66232 0.02232 0.718198 -0.235604 0.577910
9.77722 6.67155 6.79596 2.067025 3.079557 -0.323338
6.05952 9.65061 1.45411 -2.292827 -1.667650 0.430611
10.02331 9.58447 5.20430 0.919475 -0.439312 0.565767
7.09462 6.38485 8.92186 -1.929417 1.743591 1.582068
8.99263 7.03209 14.35439 1.965706 -0.038781 0.719421
6.78074 9.00824 11.19382 2.249398 0.054436 0.559020
9.73858 10.00334 12.45897 0.187642 -0.318760 -0.567894
8.04805 13.04944 15.66421 2.350384 0.884856 -0.742584
10.01640 12.21437 6.75718 0.519897 -0.217947 3.045384
6.37987 16.55806 2.34518 -1.658221 0.351895 -1.286900
7.27959 1.58428 4.11626 -2.031326 0.178078 0.088249
7.09693 13.61887 7.76460 0.349094 -1.855897 1.882044
10.46236 13.16840 13.94353 0.155990 -0.203539 0.169146
6.57577 15.69144 10.38990 0.695343 -0.868884 -0.568503
9.59571 15.92294 12.30495 0.376755 -0.362062 -0.003725
12.48535 1.94901 16.78426 0.796953 1.026334 -1.352257
16.02237 1.43966 6.61881 0.310861 -0.066136 0.278953
12.97484 4.37135 2.17371 -0.658706 -0.488883 -1.648078
15.86404 3.84009 4.27180 1.254246 -0.253646 0.285064
13.43704 1.47309 8.95317 1.425474 0.189242 2.370305
15.24577 1.38214 14.76375 -0.671239 -0.599883 0.051048
12.79724 4.42009 10.67456 -0.605561 0.478813 -0.202620
14.98736 4.45907 13.25733 -2.454766 0.697127 0.166934
13.58521 7.25992 1.11382 0.715395 -0.909848 1.188882
15.95381 6.64540 5.90530 4.256825 0.607878 0.225534
12.95525 8.57608 4.05323 0.166248 4.382653 -2.288114
15.87099 9.80629 4.92700 0.698975 -0.361018 -0.915459
12.47481 7.05157 8.59903 -4.144953 2.327554 2.358572
15.50990 6.68241 15.65517 -0.378549 -0.358275 0.147598
12.18873 9.87426 10.27109 -2.354711 0.407720 -2.897335
16.31021 9.70989 14.27238 2.242570 -1.345882 2.328525
13.00876 13.74323 15.99290 1.347269 0.143012 -1.305124
15.55880 12.87270 6.47723 0.180970 0.588135 -0.083914
14.09837 14.92601 1.84381 0.395391 0.828937 -0.639463
16.05061 15.64147 4.31279 0.063308 -0.245774 -1.052823
12.71631 12.95744 8.67038 -0.791971 0.008917 0.415573
15.96338 12.85977 15.13334 0.179149 -0.346012 0.214940
12.74127 15.72503 10.85489 0.395230 0.522471 0.215286
15.55617 15.38853 12.82062 0.340982 -0.113892 -0.949938
0.33780 16.97258 1.02203 3.861805 0.455219 -0.125165
3.19163 2.99639 5.50863 3.818243 -1.078203 -0.589637
2.26686 2.50957 0.80140 -4.066541 -0.346973 0.851837
4.97428 5.58456 4.98468 -1.449678 -2.729533 2.052285
5.56815 2.97983 3.19206 -1.220813 7.261734 -0.514182
2.81660 0.57602 7.54486 0.179834 4.114110 0.355719
0.40304 2.60277 7.47062 0.038912 -3.914896 0.580383
0.92157 1.10397 10.22145 2.036003 -2.544240 -2.784466
3.98505 2.09344 12.97726 1.359041 1.939414 3.176958
3.04313 3.05620 9.23433 -3.845489 -0.945833 1.417434
4.06618 4.67983 14.77912 3.105809 3.346854 -3.377047
6.49851 4.10848 12.84601 -2.879804 -0.750464 -3.221316
3.80976 4.98075 11.62396 -0.766935 -3.907200 1.420310
2.18739 0.49916 15.28915 1.343865 2.526197 1.926972
16.53357 2.37377 15.99378 0.206228 -3.955557 -0.860459
0.41939 4.96738 0.90815 3.912365 -1.190473 -0.724496
4.82047 12.46745 4.30010 -3.021885 -1.153370 2.248295
4.25157 10.16872 1.98575 3.623975 0.768526 2.682183
2.09058 10.81366 4.21020 1.882993 -0.926041 -3.876913
3.25240 5.10658 7.45354 2.505962 3.297438 0.848621
1.46278 5.48537 9.85472 3.733363 -1.018729 -0.730308
3.09745 7.77805 14.06782 4.658149 -0.002915 1.139114
4.72067 10.70783 14.65198 -3.469616 -0.086373 -2.358457
5.84188 8.25922 12.70239 -3.474787 4.863809 -2.011573
3.28423 9.88809 11.90764 -1.476769 -2.095881 3.566471
2.91097 6.55572 16.80529 -0.216920 -1.725620 -3.873481
0.31180 6.41709 15.15630 -1.768732 -0.556920 4.549244
3.33517 15.05332 5.61036 3.143770 -1.127779 -2.295869
2.44733 14.65570 0.89766 -3.888361 -0.250579 1.299921
5.14299 0.53228 5.29174 -4.355393 -0.995880 1.255536
5.27816 15.27799 3.15446 -0.455645 3.857406 1.072491
2.75192 0.01953 3.16201 0.402446 -3.874508 0.263342
2.36371 12.28152 6.13104 1.963506 2.996837 2.818015
16.84228 13.65098 7.62869 1.073545 -3.330181 -1.803966
3.09682 13.44735 13.37567 2.174595 1.387066 1.674641
4.92121 16.27531 14.17983 -3.686795 1.331140 -1.793494
4.85909 14.87212 11.13704 0.996948 2.156900 1.788428
2.21524 16.42522 12.54360 1.327196 -2.328760 -2.597547
2.05476 11.95485 16.03989 2.232303 3.624090 0.384273
16.70122 14.04145 16.42622 1.636373 -3.954257 -1.209904
6.17090 16.62780 0.52468 1.192557 3.172908 1.959522
9.56787 2.59771 5.25579 -0.750005 2.940662 4.427082
7.90471 2.31132 1.10015 -5.089080 0.371052 -4.312957
10.91121 5.49905 5.58280 -3.823872 -0.956887 0.435288
11.54483 3.33321 3.09744 0.826244 3.610460 0.256250
8.43258 4.95516 3.12035 0.223808 0.188501 0.257641
8.18298 1.43126 7.68752 -3.143783 2.432434 0.112210
5.29445 2.55058 7.90711 -2.220698 -10.127027 3.139369
5.98103 16.75555 8.91216 2.403263 1.414825 2.457186
8.83247 2.86772 13.42468 4.023433 -0.019978 0.469510
7.18159 2.09246 10.55914 -1.135036 2.866633 -2.589336
10.41268 5.74878 13.71946 -2.990669 -0.726204 -1.067941
11.66950 3.31701 11.87506 -1.205511 3.754349 -0.901647
8.97433 4.70990 11.02016 -2.116404 -2.614117 2.861142
8.15314 0.51852 15.38303 0.555798 3.931932 0.898171
6.13564 4.84223 0.50423 2.490168 2.205407 1.331703
8.96109 7.96777 5.66781 3.738175 0.324927 1.345251
6.46112 7.75528 1.65130 -0.202983 1.238683 -3.398316
10.80304 10.47108 6.67655 -2.692872 1.696259 -2.247880
11.26738 9.37708 3.69414 1.120811 -1.143421 3.779095
8.48586 5.58317 7.81438 1.938518 15.690037 7.815033
5.79320 7.01093 7.71945 1.582456 -3.651472 0.022716
6.14662 4.99766 9.86742 4.182346 -0.085501 1.213869
9.69497 8.95262 14.20675 -0.917083 -1.370409 -2.552343
7.89412 7.69800 10.21234 -3.550310 -0.151694 -0.655694
10.88741 11.70056 12.64617 -2.838036 -0.328838 2.367286
10.60029 9.00687 11.05487 0.993420 3.913264 1.710668
7.91970 10.46577 11.86571 1.467492 -3.939389 -0.079856
8.62598 6.65783 16.34212 -2.935349 0.814632 -1.833192
5.69594 7.36128 15.60999 -2.096928 -3.093611 2.223141
6.70823 2.66651 5.42697 4.292475 -2.593417 -1.691053
5.95268 1.15936 3.01363 3.069367 -6.487404 -0.782691
8.21421 12.02811 7.52313 1.078738 3.272522 -0.834367
5.12623 13.11481 7.61388 1.525893 0.615095 -2.599326
9.08494 14.32430 13.26512 4.345008 1.396010 -1.127008
7.57160 14.23597 9.60528 -3.133976 1.643676 -1.706790
10.64606 0.23814 13.46326 -4.021022 0.189113 0.019824
10.75503 15.37715 10.78932 1.596892 1.724966 3.118362
7.80178 16.73493 11.66738 0.807623 -3.548722 -1.228184
9.77459 12.42890 15.47242 -2.090430 2.133534 -3.030654
14.91058 2.59557 5.48952 3.805914 0.310742 -0.270887
13.57793 3.44223 0.49864 -3.141720 -0.831350 1.853828
16.95330 5.11163 5.28360 -3.620452 -0.027797 -0.953195
0.10217 2.79815 3.13573 -0.192661 3.895753 0.016561
14.55319 4.96579 3.27996 -0.709831 -4.025509 -1.074982
14.97032 0.54530 8.07078 -0.819607 3.717773 -1.424529
13.04348 0.66412 10.66576 0.498596 -2.352230 -2.964936
14.62034 2.52175 13.26093 2.072502 1.735849 2.976048
13.78043 3.38658 9.23974 -2.211444 -1.818940 2.371500
14.32438 5.37164 14.80453 3.302174 0.841385 -1.143019
14.17015 5.35082 11.70707 -1.130359 -4.208776 1.327367
13.60231 0.73510 15.68664 1.412771 3.952939 0.056332
10.82483 2.62775 15.85829 0.695928 -3.244490 -1.174172
12.24368 6.00207 1.66127 4.139640 -0.842061 0.525828
16.88640 8.34572 5.73995 -4.053205 0.326716 -1.715520
14.02689 8.51580 2.48009 -3.297379 -2.519687 0.620483
16.58852 11.56901 5.45221 -3.728810 -0.961919 1.437906
16.25912 9.74064 3.08851 2.530988 1.899064 3.234896
13.95651 9.61033 5.33286 1.525583 -1.446425 -3.255481
10.73541 7.61792 8.16353 -0.464486 -3.561579 -3.677421
11.62362 5.77824 9.82064 3.129601 -2.695465 -0.027737
15.02023 8.53986 15.24334 4.069060 -1.112744 -1.495161
12.60505 9.01789 8.59075 -0.830902 0.911412 3.124820
16.92778 11.19798 15.33927 -3.842957 0.300382 -2.403786
0.84370 8.80288 13.65633 -2.183871 3.271905 -1.357244
15.21338 6.41565 0.52202 -2.759495 2.508232 -2.303352
14.83863 14.34284 5.32053 3.520079 -0.604196 0.620546
13.96723 15.20397 16.91446 -1.554397 -2.781736 1.316028
16.95646 0.05483 5.49099 -3.513313 0.034538 0.077516
0.48666 14.73667 3.40355 -0.422341 4.121621 -0.509794
14.99840 16.36278 2.84122 0.300407 -3.485388 1.005599
14.04894 11.93099 7.52221 0.581189 3.699030 0.085883
11.17317 13.55067 7.62237 0.760137 -3.930955 0.202394
11.94771 11.85379 10.14851 2.168892 -1.210856 -3.083871
16.20225 13.57650 13.32643 -1.764367 2.199679 2.849303
13.63744 14.61764 9.42413 -3.524379 -1.048582 1.176151
16.27479 16.78445 14.08993 -3.396092 0.460418 -1.018665
16.35027 15.64376 11.05731 1.874829 0.713394 3.544140
13.54035 15.31735 12.64353 2.484403 0.970795 -3.225405
14.17227 12.38962 15.48037 1.827541 3.637277 0.007275
12.03261 14.28464 14.40025 -1.338852 -3.108567 2.045889
2.77609 4.86923 2.92036 -0.117871 -2.515658 0.399295
0.64246 12.32645 1.86316 0.593216 0.718797 -0.180394
5.25442 2.12056 15.97900 0.512027 -2.313711 -0.455009
6.01912 3.94427 7.17543 -2.656842 5.457820 -0.361241
0.60445 11.31027 11.92919 3.377452 0.307651 -0.341803
4.67590 13.56048 16.07074 -0.292897 -0.338571 -0.060711
2.13743 15.33325 9.62071 -1.934390 5.221990 1.197172
8.74544 10.80342 4.57628 0.630816 -3.536801 1.479959
8.65105 2.42013 3.15172 -0.843184 -3.053094 -0.244977
7.56103 14.93529 6.50083 1.707534 -1.939834 1.191694
11.90887 0.96065 1.27569 0.766875 0.078333 -0.631029
12.56770 6.83751 4.66394 -8.995879 5.449517 -3.061765
13.56183 7.36929 10.09126 1.376617 -0.983314 -0.682965
13.63993 9.58405 11.43260 -2.974308 0.502791 0.039786
2.01918 3.93634 15.49880 -0.705664 0.770222 0.223278
0.81141 8.56592 10.60584 0.795734 -0.029845 1.398675
8.29803 4.36787 7.21948 2.735560 -3.674028 -1.335141
6.30684 10.14365 16.65784 -2.303263 -3.890051 -1.226577
8.18230 16.17541 2.73226 -0.186461 -1.043707 -3.042910
7.96879 0.00755 4.90147 -0.821565 2.006743 2.047193
4.05722 7.05811 9.69396 -1.544568 -0.310181 -0.183063
1.29784 3.16382 11.80670 1.972731 -0.895648 -1.038031
7.42550 6.80787 13.34689 1.855208 -0.316798 1.091165
4.86319 9.23842 5.08464 -1.259972 -0.185526 0.969657
2.02880 9.37255 1.26757 -1.675505 -1.698649 0.544309
15.50993 6.31521 7.96701 0.376479 -1.073129 0.356221
1.59241 7.89383 7.67058 -0.873370 -1.190553 -0.327421
1.02040 10.76991 8.69780 -0.899951 0.857752 -1.028857
2.84039 13.68905 9.03318 2.799470 -6.866722 -3.268181
7.43277 10.75185 2.64630 -1.594565 -1.685604 -3.004742
7.04452 11.96753 0.19190 2.592455 5.471352 2.303050
9.76694 12.84062 4.73304 4.249239 5.934890 0.638436
8.09604 15.12456 16.16750 1.380557 -0.899051 0.605393
15.14393 13.10810 2.19571 0.432435 0.449555 -0.785048
5.33316 9.80942 9.84995 -0.300941 1.056170 0.765209
7.00734 12.79302 13.81692 -0.817247 -1.922578 -0.295658
12.12059 14.72970 2.61123 -0.673483 2.130407 0.798402
11.72531 1.30109 7.69705 0.721359 0.064423 -1.223192
0.10127 4.74183 13.15600 -3.145407 1.712777 1.765617
14.17401 6.67879 4.84150 14.006467 -0.691433 1.527039
15.29673 10.50413 12.57920 0.000867 0.756988 4.263062
12.78473 8.35942 16.47286 0.515388 0.516108 -0.031670
11.62058 12.89728 0.35611 0.237044 0.240984 0.548839
3.29503 5.42343 2.15056 0.479670 0.159510 -0.595958
1.68887 12.45978 2.12391 1.511228 -0.587959 -0.260252
4.61901 2.41737 16.82105 -0.134022 -0.156736 0.180734
2.22603 5.59792 3.50447 -0.388882 0.204034 0.527044
0.22270 11.67877 1.10719 0.172009 -1.196761 -1.252763
5.57991 3.01948 15.46373 0.152664 0.245665 -0.267024
6.10461 8.98298 4.67094 0.358569 0.325429 -0.593027
2.29031 10.09087 0.17149 -0.266392 0.897642 -0.081905
15.01356 7.44958 8.51266 0.421146 0.414109 -0.772387
2.43808 8.88926 7.40368 0.851566 -0.170212 0.078860
2.00085 10.46033 9.57542 0.519394 0.990229 -0.394031
3.97545 12.98588 9.14831 1.084328 -1.629524 -0.630678
6.92879 11.98272 2.88482 -0.562825 -0.094721 0.113121
7.27951 12.53630 1.36272 1.119254 2.547023 0.278469
8.50742 13.23847 4.53748 -0.236282 -0.059071 0.335397
6.99590 15.71667 15.68732 -0.346889 -0.847555 -0.441859
14.42166 12.31340 2.97103 -1.046079 0.118762 0.429801
5.90051 10.03863 8.65730 0.917939 -0.123215 -0.041298
6.90598 13.95249 13.16449 0.293466 0.593828 0.418901
11.94307 13.48484 3.05630 0.661202 -0.377204 -0.067749
10.64300 1.06043 8.43926 0.017259 -0.088555 0.886138
0.36028 5.83829 12.43286 -0.572375 0.391810 -0.225587
13.52129 5.52880 5.09950 3.885923 -2.768758 2.078493
16.00428 10.25438 11.48649 0.481216 -0.543305 0.269085
11.47967 8.12547 16.37176 -0.711602 -0.629041 0.610245
11.71520 11.56201 0.28794 0.413655 -0.352306 -0.762439
6.98281 4.06863 6.75013 -2.268874 0.210132 -0.750697
6.07067 3.76861 8.24771 1.032427 2.394737 0.869581
5.54906 3.08784 6.68143 0.005727 1.906447 -2.833408
16.93039 11.44422 12.74293 0.346519 1.010311 0.490582
1.37866 12.07591 11.98212 0.397453 0.370651 -0.052019
0.07531 11.40509 10.99442 -0.094929 0.421913 -0.509117
5.72639 13.50827 15.74905 -0.664971 0.245977 -0.005717
4.31551 14.59250 16.00857 -0.179732 0.047598 -0.107058
4.60945 13.22467 0.11126 -0.079536 0.047230 0.071977
1.48311 14.57954 9.19385 -2.542209 1.379895 0.576691
2.50892 15.99237 8.83121 0.085331 0.378615 -0.081525
2.98168 14.85966 10.12237 0.329849 2.077500 2.345599
7.85666 10.27563 4.25559 -0.154145 -1.077420 1.445678
8.47927 11.48622 5.36064 -1.160455 -1.016927 0.582311
9.16142 11.38340 3.74247 -0.316625 -1.465905 -0.132066
9.56422 2.40512 3.74856 0.032272 -0.728817 -0.952660
8.81227 1.87704 2.21814 0.767767 -0.192479 0.507358
8.38694 3.45180 2.96646 1.015258 0.116254 0.299049
6.92640 15.51720 7.14332 -1.245737 0.476478 1.209907
7.34812 14.09643 5.83605 -0.515962 -0.869163 -0.056368
6.96490 15.45490 5.75200 -0.495394 0.565617 -0.621299
12.59911 1.13281 2.11416 -0.027963 -0.015598 -0.075128
10.91673 1.28595 1.53993 -0.549433 0.222356 0.179725
11.89966 16.89958 1.02710 -0.067414 -0.265063 -0.172525
13.04759 6.09864 3.99812 -3.693938 -0.435007 -2.682306
12.93507 6.73261 5.69353 -3.485608 0.792351 2.082022
11.48582 6.69426 4.66123 -1.051277 -0.620436 0.261666
14.08822 8.29994 9.95742 0.489246 -0.275165 -0.609701
12.93526 7.42927 10.97849 -0.531500 -0.515154 -0.370463
14.26476 6.55818 10.19935 0.391112 -0.432335 0.330093
13.43660 10.08901 12.39718 -1.283290 -0.325435 -0.840226
13.78366 8.53499 11.60833 0.251819 0.264798 0.949076
14.53535 9.99589 10.99639 -0.898174 -0.114911 -1.614142
2.25850 4.19778 14.46301 -0.564947 -0.246296 0.349235
2.90566 3.57496 16.00878 -0.083314 0.017068 0.051848
1.25487 3.17330 15.51659 -0.710722 0.001634 -0.171287
1.35575 7.61944 10.58162 -0.238067 -0.206038 0.075573
16.74293 8.37194 10.69862 -0.278930 -0.154991 0.019315
1.00997 9.08601 9.66412 -0.333874 -0.871918 0.435539
7.88916 5.14837 6.54661 -0.820541 -1.490041 -4.072274
7.71568 4.32450 8.14823 -0.777498 -3.274794 1.199087
9.37526 4.56719 7.42603 2.827453 -3.460434 -1.476354
5.69593 11.04788 16.43409 -0.616127 -1.962807 -0.714337
7.35731 10.35501 16.46880 0.278448 -1.715314 -0.659955
5.97045 9.32845 16.02647 -0.262511 -0.565037 -0.406033
8.71977 15.96601 1.80642 0.017957 -0.239116 -0.454013
8.64992 0.02147 3.22111 0.250221 -0.371186 -1.200295
8.23260 15.30533 3.38149 0.449637 -0.337237 -0.304934
9.02531 16.92649 4.67687 0.330805 -0.206048 0.823347
7.43034 16.14699 4.49905 0.019090 0.560337 0.662785
7.82977 0.05812 5.97655 0.158081 0.254206 0.216410
4.83033 6.31192 9.81386 -0.167685 -0.151917 0.380630
4.46332 7.91337 9.15747 -0.344929 -0.199640 0.037981
3.68272 7.35915 10.67666 0.000870 0.090631 0.103965
1.42954 2.09295 11.65143 0.379671 0.044284 -0.016270
1.57051 3.39012 12.84609 0.423513 -0.574033 -0.557956
0.26096 3.43492 11.62402 0.281386 -0.611919 -0.664375
6.56123 6.89680 14.01591 0.593512 -0.071192 -0.244692
7.40046 7.56429 12.55613 1.030136 -0.686933 0.450728
7.43316 5.83955 12.88415 0.161419 -0.538251 -0.093512
-----------------------------------------------------------------------------------
total drift: 0.035060 0.026303 -0.065553
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.7921380471 eV
energy without entropy= -1798.7301300523 energy(sigma->0) = -1798.77146872
d Force = 0.2171884E-01[ 0.217E-01, 0.218E-01] d Energy = 0.2171215E-01 0.669E-05
d Force =-0.7463031E-01[-0.747E-01,-0.746E-01] d Ewald =-0.7462980E-01-0.511E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 61 -------------------------------------------
--------------------------------------------
Iteration 61( 1) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 61( 2) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 61( 3) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 61( 4) number of electron 1312.0000252 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9047660 -503.5359145 -538.6011801 -5.9593925 -3.5192782 40.5503797
in kB -172.4810148 -164.2079843 -175.6431103 -1.9434161 -1.1476710 13.2238752
external PRESSURE = -170.7773698 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.83 kB
total pressure = -167.94 kB
Total+kin. -169.520 -161.490 -172.821 -2.125 -0.966 13.169
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12348 1.34461 16.78409 0.206452 -0.730578 0.044330
4.13939 1.63366 6.54809 -2.342658 -0.981612 -1.499870
1.38133 3.74931 1.97389 -1.238986 -0.293824 -0.755191
4.15952 4.05729 4.13846 0.790301 0.487908 1.247211
1.77558 1.76754 8.61390 0.013355 0.969926 0.079728
4.09270 1.03219 14.66305 -0.985489 -0.755311 -1.362218
2.40347 4.13276 10.64715 0.676414 0.803247 -1.519835
4.58240 3.98338 13.03641 0.234852 -0.093028 -0.458297
1.39546 5.48053 16.38402 -1.157115 1.140066 0.806084
4.99470 5.44693 6.84622 -2.394621 1.263287 -1.051902
0.97981 10.59681 2.66108 -0.667321 -0.152773 2.147069
3.99331 10.73271 3.83787 -1.098591 1.030029 -1.764994
2.62972 6.34442 8.69291 0.750187 -2.254302 -0.141014
3.99766 6.59473 15.27538 -0.733033 0.435106 0.562692
1.40209 9.62083 12.04732 1.061614 -0.697976 1.690227
4.21234 9.19560 13.33807 -0.218192 0.313791 -0.485168
1.24442 13.26410 0.27483 -0.168929 1.155390 -0.984038
4.00726 13.25957 5.88464 -1.345198 -0.476804 -0.252101
1.52843 15.85478 2.12761 -0.348716 0.246382 -0.145585
4.10828 16.17549 4.30125 -0.373421 0.039606 -0.360383
1.48664 12.63322 7.77819 -0.662723 -0.334642 -3.373977
3.62862 12.44506 15.00119 -1.471417 -0.724841 -1.286366
1.20376 16.34111 10.87264 -2.663521 2.416697 2.585883
3.83888 15.29194 12.83212 -0.702444 -0.087177 0.275849
6.88163 1.21155 16.74617 0.783848 -0.823164 0.220706
8.16567 2.78754 6.40926 1.648652 -4.974760 -1.702179
7.01176 3.81381 2.00565 -0.814885 0.416250 -1.128639
10.06073 4.15635 4.24877 0.533879 -0.133683 -0.443201
6.65290 1.48800 8.77111 1.004697 -1.313431 1.475567
9.64516 1.55744 14.56495 0.098448 0.161612 -0.424280
7.19035 3.98437 11.03346 0.140807 -0.604293 0.457409
9.97534 4.17294 12.52949 0.327178 0.321443 0.171483
6.73046 6.66232 0.02233 0.718848 -0.234851 0.579370
9.77721 6.67158 6.79595 2.064297 3.078279 -0.323993
6.05951 9.65060 1.45415 -2.291607 -1.666922 0.430662
10.02329 9.58446 5.20436 0.919661 -0.439343 0.564170
7.09462 6.38485 8.92192 -1.929027 1.741013 1.579504
8.99258 7.03208 14.35442 1.966054 -0.039702 0.721080
6.78074 9.00823 11.19381 2.249149 0.054068 0.559773
9.73861 10.00330 12.45892 0.187070 -0.320644 -0.567670
8.04805 13.04943 15.66427 2.347198 0.886582 -0.740467
10.01639 12.21439 6.75727 0.519460 -0.218966 3.043507
6.37985 16.55805 2.34519 -1.659210 0.352358 -1.286952
7.27961 1.58431 4.11627 -2.031281 0.176890 0.088108
7.09690 13.61881 7.76461 0.348672 -1.855193 1.881592
10.46239 13.16844 13.94347 0.151834 -0.204142 0.166106
6.57580 15.69148 10.38989 0.695867 -0.868773 -0.568093
9.59569 15.92290 12.30497 0.377668 -0.360346 -0.005995
12.48535 1.94901 16.78423 0.798928 1.028822 -1.355078
16.02240 1.43964 6.61878 0.309947 -0.065552 0.280974
12.97481 4.37133 2.17369 -0.658851 -0.486526 -1.647157
15.86403 3.84009 4.27182 1.254291 -0.254015 0.284548
13.43706 1.47307 8.95313 1.424727 0.189108 2.370919
15.24577 1.38214 14.76371 -0.669844 -0.598141 0.049920
12.79724 4.42013 10.67455 -0.605338 0.477136 -0.203614
14.98735 4.45905 13.25733 -2.454286 0.697240 0.167341
13.58526 7.25995 1.11384 0.714948 -0.910130 1.189240
15.95383 6.64545 5.90533 4.258218 0.609277 0.227878
12.95527 8.57611 4.05330 0.162826 4.383469 -2.291002
15.87104 9.80625 4.92702 0.698197 -0.361241 -0.916472
12.47476 7.05161 8.59901 -4.146415 2.329673 2.364764
15.50992 6.68242 15.65514 -0.378727 -0.358465 0.148664
12.18873 9.87427 10.27108 -2.351421 0.405803 -2.898112
16.31025 9.70988 14.27235 2.240786 -1.344092 2.324868
13.00877 13.74322 15.99288 1.351255 0.144570 -1.311613
15.55881 12.87266 6.47722 0.182285 0.586322 -0.081418
14.09840 14.92599 1.84379 0.402903 0.829729 -0.640635
16.05063 15.64145 4.31284 0.068302 -0.246304 -1.049311
12.71627 12.95745 8.67042 -0.791004 0.009895 0.416265
15.96335 12.85976 15.13332 0.185391 -0.346038 0.213345
12.74129 15.72501 10.85488 0.394893 0.523828 0.214825
15.55617 15.38853 12.82064 0.340523 -0.112385 -0.951851
0.33779 16.97259 1.02207 3.861373 0.454446 -0.124978
3.19166 2.99645 5.50866 3.818076 -1.078515 -0.589623
2.26681 2.50955 0.80135 -4.066028 -0.347459 0.851679
4.97427 5.58448 4.98469 -1.449971 -2.729245 2.051880
5.56809 2.97986 3.19211 -1.220639 7.260238 -0.513955
2.81661 0.57602 7.54485 0.180005 4.114508 0.355775
0.40305 2.60271 7.47068 0.039258 -3.914712 0.579997
0.92152 1.10395 10.22145 2.036755 -2.543601 -2.784439
3.98505 2.09343 12.97727 1.358814 1.939710 3.176566
3.04313 3.05618 9.23435 -3.845392 -0.945559 1.417551
4.06617 4.67993 14.77913 3.105649 3.346722 -3.376970
6.49847 4.10848 12.84600 -2.879794 -0.750251 -3.221221
3.80971 4.98078 11.62400 -0.766628 -3.907405 1.420142
2.18741 0.49913 15.28912 1.344185 2.526049 1.926773
16.53365 2.37377 15.99375 0.205650 -3.955847 -0.860204
0.41941 4.96739 0.90816 3.912357 -1.190617 -0.724309
4.82047 12.46750 4.30014 -3.022008 -1.152799 2.249088
4.25152 10.16878 1.98579 3.624075 0.768378 2.681960
2.09059 10.81367 4.21018 1.882590 -0.926040 -3.876336
3.25237 5.10660 7.45353 2.506252 3.297678 0.849054
1.46278 5.48539 9.85475 3.732994 -1.018658 -0.730329
3.09748 7.77808 14.06779 4.658468 -0.002579 1.138938
4.72069 10.70789 14.65203 -3.469492 -0.086079 -2.358754
5.84184 8.25930 12.70232 -3.472826 4.862385 -2.011000
3.28424 9.88811 11.90762 -1.476454 -2.096102 3.566134
2.91096 6.55567 16.80524 -0.216498 -1.725216 -3.873408
0.31182 6.41709 15.15637 -1.768599 -0.556604 4.548437
3.33521 15.05338 5.61036 3.143303 -1.127570 -2.296028
2.44737 14.65563 0.89767 -3.888719 -0.249736 1.299501
5.14296 0.53236 5.29173 -4.354940 -0.995618 1.255808
5.27818 15.27801 3.15442 -0.454764 3.857234 1.072124
2.75195 0.01948 3.16192 0.401545 -3.874470 0.263582
2.36368 12.28153 6.13105 1.963392 2.996717 2.818056
16.84225 13.65095 7.62870 1.072485 -3.329802 -1.804947
3.09680 13.44739 13.37566 2.174840 1.386834 1.674434
4.92123 16.27538 14.17979 -3.686966 1.330825 -1.793236
4.85911 14.87211 11.13710 0.996511 2.156716 1.788215
2.21522 16.42520 12.54356 1.327633 -2.328566 -2.597105
2.05478 11.95483 16.03991 2.232225 3.624274 0.383889
16.70126 14.04143 16.42622 1.633623 -3.953713 -1.210592
6.17091 16.62784 0.52463 1.192764 3.172456 1.959765
9.56782 2.59770 5.25587 -0.749489 2.940181 4.424984
7.90471 2.31135 1.10009 -5.088609 0.371123 -4.312262
10.91121 5.49904 5.58274 -3.824031 -0.956547 0.434190
11.54481 3.33320 3.09742 0.826404 3.609134 0.255910
8.43260 4.95516 3.12038 0.224057 0.187101 0.258075
8.18301 1.43131 7.68760 -3.144746 2.432924 0.111006
5.29448 2.55053 7.90713 -2.219988 -10.127849 3.138499
5.98106 16.75567 8.91212 2.403001 1.414031 2.457932
8.83244 2.86775 13.42473 4.023596 -0.020096 0.470030
7.18157 2.09247 10.55915 -1.135639 2.866933 -2.589345
10.41269 5.74880 13.71946 -2.990733 -0.726376 -1.068008
11.66953 3.31701 11.87506 -1.205986 3.754849 -0.901028
8.97433 4.70987 11.02012 -2.116750 -2.613619 2.861639
8.15318 0.51855 15.38302 0.556133 3.931718 0.898146
6.13564 4.84220 0.50424 2.490297 2.204858 1.331761
8.96103 7.96773 5.66782 3.738746 0.324400 1.346977
6.46114 7.75531 1.65131 -0.204035 1.237997 -3.398959
10.80303 10.47109 6.67651 -2.692527 1.696447 -2.246511
11.26736 9.37708 3.69407 1.122127 -1.142351 3.780428
8.48577 5.58316 7.81441 1.936289 15.680852 7.811960
5.79318 7.01089 7.71948 1.582643 -3.650687 0.023379
6.14655 4.99767 9.86746 4.182888 -0.085144 1.213819
9.69497 8.95259 14.20680 -0.917066 -1.369529 -2.553814
7.89413 7.69802 10.21236 -3.550689 -0.151045 -0.655547
10.88747 11.70057 12.64618 -2.837754 -0.327225 2.368262
10.60027 9.00688 11.05484 0.992354 3.913708 1.711635
7.91968 10.46574 11.86564 1.467394 -3.938807 -0.080081
8.62603 6.65780 16.34208 -2.935619 0.814094 -1.834664
5.69594 7.36125 15.60995 -2.097684 -3.093522 2.222767
6.70828 2.66653 5.42701 4.291674 -2.594039 -1.692452
5.95273 1.15927 3.01357 3.069156 -6.484908 -0.782131
8.21426 12.02803 7.52308 1.078871 3.272699 -0.833447
5.12620 13.11481 7.61387 1.526553 0.614801 -2.598972
9.08493 14.32439 13.26512 4.345684 1.394015 -1.125692
7.57161 14.23594 9.60537 -3.134245 1.643551 -1.706980
10.64607 0.23817 13.46323 -4.020886 0.188903 0.020601
10.75504 15.37709 10.78940 1.596158 1.724419 3.119111
7.80176 16.73490 11.66738 0.807304 -3.548832 -1.227804
9.77454 12.42894 15.47237 -2.087068 2.133781 -3.030579
14.91064 2.59554 5.48950 3.805557 0.310122 -0.271308
13.57791 3.44217 0.49860 -3.142708 -0.833218 1.853388
16.95331 5.11160 5.28363 -3.622007 -0.025919 -0.953058
0.10226 2.79809 3.13580 -0.193207 3.895774 0.016022
14.55318 4.96571 3.27994 -0.709880 -4.025255 -1.074254
14.97032 0.54524 8.07073 -0.818867 3.717674 -1.425524
13.04347 0.66410 10.66573 0.498758 -2.352606 -2.965028
14.62036 2.52177 13.26102 2.072178 1.735253 2.975974
13.78036 3.38662 9.23966 -2.210916 -1.818643 2.371849
14.32443 5.37163 14.80457 3.301708 0.841427 -1.143436
14.17018 5.35086 11.70705 -1.130368 -4.208857 1.327889
13.60223 0.73518 15.68664 1.411427 3.951749 0.057752
10.82485 2.62774 15.85835 0.696950 -3.244677 -1.172627
12.24366 6.00209 1.66131 4.140156 -0.843614 0.525563
16.88638 8.34567 5.73996 -4.053072 0.326571 -1.715398
14.02685 8.51590 2.48013 -3.296801 -2.519729 0.620483
16.58847 11.56908 5.45220 -3.728857 -0.961393 1.438005
16.25908 9.74065 3.08855 2.530454 1.899189 3.235317
13.95654 9.61027 5.33288 1.526002 -1.446557 -3.255245
10.73537 7.61791 8.16355 -0.461955 -3.561524 -3.677844
11.62363 5.77819 9.82064 3.129590 -2.693894 -0.028768
15.02028 8.53989 15.24335 4.068888 -1.112260 -1.495552
12.60505 9.01789 8.59073 -0.831074 0.911327 3.125071
16.92775 11.19800 15.33929 -3.843586 0.301941 -2.402613
0.84373 8.80286 13.65630 -2.183254 3.271465 -1.357255
15.21333 6.41565 0.52197 -2.758897 2.508026 -2.302904
14.83863 14.34281 5.32053 3.518910 -0.602585 0.618537
13.96721 15.20395 16.91457 -1.556575 -2.782140 1.318055
16.95645 0.05484 5.49099 -3.514814 0.033604 0.076338
0.48666 14.73673 3.40359 -0.425035 4.121483 -0.509162
14.99843 16.36271 2.84118 0.295274 -3.486363 1.003495
14.04888 11.93103 7.52223 0.581126 3.698938 0.085092
11.17316 13.55065 7.62234 0.760076 -3.930898 0.201937
11.94779 11.85383 10.14856 2.167998 -1.211559 -3.083903
16.20226 13.57654 13.32646 -1.765036 2.198547 2.850316
13.63739 14.61762 9.42409 -3.524263 -1.049090 1.175938
16.27474 16.78447 14.08986 -3.396200 0.460015 -1.017793
16.35024 15.64384 11.05729 1.874919 0.712669 3.544879
13.54035 15.31741 12.64348 2.484865 0.970389 -3.224459
14.17225 12.38963 15.48039 1.822842 3.638284 0.009579
12.03258 14.28464 14.40025 -1.336853 -3.109569 2.050406
2.77615 4.86921 2.92038 -0.119438 -2.518364 0.399061
0.64257 12.32647 1.86316 0.591597 0.720163 -0.179472
5.25443 2.12052 15.97901 0.508945 -2.313962 -0.451679
6.01916 3.94441 7.17538 -2.658902 5.454664 -0.363327
0.60451 11.31028 11.92919 3.388287 0.307788 -0.345279
4.67585 13.56047 16.07066 -0.287943 -0.335001 -0.058884
2.13741 15.33330 9.62073 -1.929871 5.223860 1.197781
8.74548 10.80335 4.57632 0.632451 -3.540842 1.471843
8.65108 2.42007 3.15166 -0.839632 -3.055307 -0.244704
7.56104 14.93525 6.50081 1.710362 -1.944526 1.184359
11.90891 0.96066 1.27568 0.775736 0.075000 -0.628382
12.56759 6.83743 4.66390 -8.980083 5.446501 -3.059916
13.56184 7.36927 10.09132 1.368387 -0.985833 -0.682113
13.63993 9.58402 11.43257 -2.988882 0.512842 0.045634
2.01918 3.93631 15.49873 -0.705206 0.775400 0.222762
0.81135 8.56592 10.60587 0.798216 -0.031181 1.394344
8.29808 4.36787 7.21949 2.740784 -3.666070 -1.334682
6.30687 10.14358 16.65783 -2.309864 -3.881809 -1.227758
8.18230 16.17548 2.73227 -0.184768 -1.044915 -3.045220
7.96879 0.00743 4.90154 -0.827222 2.007821 2.043161
4.05727 7.05807 9.69402 -1.548568 -0.306874 -0.184076
1.29793 3.16387 11.80664 1.974779 -0.897979 -1.033107
7.42543 6.80781 13.34691 1.853948 -0.305687 1.093846
4.86325 9.23843 5.08458 -1.264059 -0.184852 0.971872
2.02884 9.37252 1.26765 -1.675840 -1.698569 0.544404
15.50990 6.31518 7.96702 0.372486 -1.067779 0.358399
1.59241 7.89383 7.67057 -0.873880 -1.191656 -0.326807
1.02037 10.76989 8.69777 -0.895334 0.857066 -1.025043
2.84045 13.68904 9.03316 2.801670 -6.866022 -3.265655
7.43278 10.75187 2.64630 -1.597075 -1.680265 -3.002939
7.04453 11.96755 0.19188 2.591380 5.467441 2.295938
9.76694 12.84062 4.73307 4.251885 5.936931 0.638763
8.09602 15.12460 16.16750 1.381816 -0.899829 0.604944
15.14391 13.10810 2.19563 0.434341 0.454583 -0.788903
5.33311 9.80940 9.84997 -0.300092 1.056376 0.764063
7.00739 12.79300 13.81696 -0.816333 -1.925888 -0.294777
12.12057 14.72971 2.61119 -0.675398 2.127981 0.797433
11.72531 1.30114 7.69704 0.722818 0.064987 -1.225672
0.10126 4.74188 13.15603 -3.144710 1.711153 1.765139
14.17405 6.67877 4.84152 13.993773 -0.693395 1.523268
15.29678 10.50414 12.57921 0.002368 0.755572 4.275303
12.78474 8.35938 16.47287 0.520564 0.517655 -0.031962
11.62063 12.89731 0.35609 0.234052 0.239660 0.549031
3.29474 5.42359 2.15059 0.482052 0.160468 -0.598152
1.68896 12.45976 2.12378 1.513312 -0.588535 -0.259946
4.61902 2.41726 16.82123 -0.132075 -0.157309 0.177587
2.22599 5.59781 3.50437 -0.390449 0.205621 0.529435
0.22321 11.67857 1.10723 0.172058 -1.198708 -1.255325
5.57981 3.01941 15.46371 0.153166 0.247238 -0.267363
6.10448 8.98297 4.67083 0.362561 0.324714 -0.594489
2.29011 10.09097 0.17161 -0.266124 0.897577 -0.082464
15.01359 7.44982 8.51281 0.423458 0.409149 -0.774707
2.43808 8.88920 7.40372 0.852359 -0.169068 0.078481
2.00115 10.46043 9.57543 0.514902 0.990921 -0.397514
3.97553 12.98573 9.14816 1.082094 -1.629127 -0.631259
6.92877 11.98299 2.88470 -0.561289 -0.099110 0.112103
7.27943 12.53628 1.36249 1.120306 2.549225 0.283518
8.50748 13.23843 4.53742 -0.237260 -0.058710 0.334919
6.99578 15.71645 15.68732 -0.346999 -0.846625 -0.441854
14.42192 12.31340 2.97080 -1.050141 0.114676 0.434151
5.90039 10.03867 8.65726 0.917599 -0.123378 -0.040524
6.90561 13.95221 13.16436 0.293844 0.596709 0.417526
11.94309 13.48489 3.05622 0.660633 -0.377488 -0.066072
10.64306 1.06012 8.43911 0.016149 -0.089108 0.886720
0.36000 5.83835 12.43284 -0.572054 0.392329 -0.225995
13.52135 5.52884 5.09966 3.884779 -2.768044 2.077734
16.00427 10.25448 11.48672 0.483694 -0.544056 0.265087
11.47992 8.12523 16.37159 -0.716233 -0.630196 0.609749
11.71542 11.56206 0.28784 0.413774 -0.351026 -0.760936
6.98274 4.06854 6.74989 -2.267290 0.211662 -0.749881
6.07029 3.76878 8.24764 1.032740 2.394178 0.869835
5.54908 3.08798 6.68127 0.005568 1.907864 -2.830080
16.93096 11.44437 12.74283 0.339316 1.010860 0.498455
1.37879 12.07587 11.98200 0.398320 0.369677 -0.053041
0.07530 11.40527 10.99466 -0.097320 0.422036 -0.513430
5.72656 13.50833 15.74906 -0.670548 0.246569 -0.004592
4.31535 14.59261 16.00884 -0.178266 0.043896 -0.107556
4.60948 13.22451 0.11119 -0.079518 0.047511 0.070481
1.48320 14.57963 9.19381 -2.542873 1.378910 0.576015
2.50902 15.99258 8.83128 0.084107 0.376193 -0.079625
2.98170 14.85997 10.12263 0.327400 2.076152 2.341851
7.85665 10.27574 4.25577 -0.154302 -1.078891 1.445077
8.47932 11.48605 5.36037 -1.161760 -1.010483 0.590143
9.16149 11.38358 3.74256 -0.317906 -1.469160 -0.130413
9.56425 2.40501 3.74868 0.030450 -0.730161 -0.953570
8.81227 1.87676 2.21805 0.767129 -0.189219 0.510059
8.38730 3.45191 2.96678 1.012281 0.116537 0.295835
6.92652 15.51704 7.14316 -1.249901 0.480771 1.214922
7.34817 14.09621 5.83614 -0.515396 -0.867036 -0.055312
6.96485 15.45487 5.75192 -0.494325 0.563382 -0.619751
12.59933 1.13280 2.11420 -0.031704 -0.016279 -0.078311
10.91697 1.28611 1.53969 -0.555553 0.223698 0.182692
11.89967 16.89958 1.02706 -0.067963 -0.263977 -0.172339
13.04763 6.09843 3.99802 -3.694685 -0.433097 -2.678760
12.93490 6.73283 5.69363 -3.483449 0.790584 2.079311
11.48564 6.69426 4.66137 -1.051764 -0.620650 0.262483
14.08810 8.29974 9.95750 0.493079 -0.267649 -0.610957
12.93513 7.42929 10.97847 -0.531274 -0.514830 -0.370432
14.26453 6.55819 10.19946 0.395332 -0.436777 0.330365
13.43639 10.08911 12.39736 -1.280152 -0.330623 -0.850787
13.78390 8.53525 11.60845 0.251677 0.256570 0.949768
14.53516 9.99588 10.99648 -0.893617 -0.111588 -1.615208
2.25843 4.19795 14.46295 -0.564549 -0.247001 0.350000
2.90554 3.57508 16.00886 -0.080511 0.015877 0.052155
1.25497 3.17335 15.51654 -0.713755 -0.001359 -0.171445
1.35586 7.61950 10.58123 -0.239178 -0.205314 0.077465
16.74291 8.37181 10.69852 -0.279183 -0.155093 0.019341
1.01006 9.08594 9.66406 -0.334987 -0.871336 0.437376
7.88894 5.14832 6.54636 -0.816923 -1.492855 -4.065945
7.71557 4.32404 8.14819 -0.773756 -3.271080 1.196604
9.37573 4.56717 7.42583 2.815993 -3.458433 -1.476969
5.69554 11.04791 16.43385 -0.608645 -1.969467 -0.711276
7.35729 10.35499 16.46860 0.277293 -1.715203 -0.660012
5.97033 9.32828 16.02676 -0.262810 -0.566108 -0.407124
8.71984 15.96608 1.80645 0.017452 -0.239413 -0.454395
8.65011 0.02138 3.22102 0.250400 -0.368564 -1.197856
8.23254 15.30541 3.38140 0.449904 -0.338989 -0.303723
9.02521 16.92644 4.67707 0.335446 -0.207015 0.821717
7.43016 16.14696 4.49900 0.020582 0.561747 0.663696
7.82964 0.05810 5.97650 0.157732 0.254036 0.219320
4.83031 6.31202 9.81387 -0.164545 -0.155450 0.381206
4.46330 7.91317 9.15722 -0.345062 -0.198994 0.039502
3.68262 7.35903 10.67671 0.001864 0.091386 0.102836
1.42948 2.09291 11.65160 0.379329 0.045479 -0.017611
1.57089 3.38989 12.84613 0.421137 -0.572513 -0.560556
0.26112 3.43507 11.62401 0.279845 -0.611567 -0.663961
6.56123 6.89683 14.01618 0.595362 -0.070487 -0.248192
7.40081 7.56401 12.55579 1.028058 -0.687687 0.453511
7.43308 5.83974 12.88427 0.161296 -0.547894 -0.096906
-----------------------------------------------------------------------------------
total drift: 0.034230 0.023596 -0.063107
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.8142424400 eV
energy without entropy= -1798.7516879122 energy(sigma->0) = -1798.79339093
d Force = 0.2207943E-01[ 0.220E-01, 0.221E-01] d Energy = 0.2210439E-01-0.250E-04
d Force =-0.7384414E-01[-0.739E-01,-0.738E-01] d Ewald =-0.7384414E-01 0.422E-08
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 62 -------------------------------------------
--------------------------------------------
Iteration 62( 1) number of electron 1312.0000251 magnetization
--------------------------------------------
Iteration 62( 2) number of electron 1312.0000251 magnetization
--------------------------------------------
Iteration 62( 3) number of electron 1312.0000251 magnetization
--------------------------------------------
Iteration 62( 4) number of electron 1312.0000251 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9715372 -503.5504592 -538.6526282 -5.9600324 -3.5280017 40.4958758
in kB -172.5027895 -164.2127275 -175.6598880 -1.9436248 -1.1505159 13.2061010
external PRESSURE = -170.7918017 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.84 kB
total pressure = -167.95 kB
Total+kin. -169.537 -161.488 -172.834 -2.127 -0.968 13.152
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12349 1.34455 16.78411 0.206379 -0.729474 0.043922
4.13936 1.63366 6.54811 -2.341077 -0.981224 -1.499321
1.38129 3.74929 1.97389 -1.238371 -0.293817 -0.754900
4.15950 4.05729 4.13842 0.791232 0.487986 1.247663
1.77558 1.76755 8.61395 0.012805 0.969443 0.079920
4.09266 1.03219 14.66306 -0.985082 -0.755387 -1.361827
2.40347 4.13272 10.64715 0.677473 0.804868 -1.520970
4.58233 3.98340 13.03637 0.235604 -0.092956 -0.457671
1.39547 5.48052 16.38406 -1.157210 1.139502 0.805004
4.99473 5.44690 6.84618 -2.395468 1.264957 -1.052407
0.97980 10.59683 2.66108 -0.666696 -0.152543 2.147970
3.99333 10.73272 3.83788 -1.099353 1.030067 -1.765777
2.62975 6.34447 8.69292 0.750141 -2.255808 -0.140878
3.99768 6.59475 15.27537 -0.733435 0.434021 0.562388
1.40204 9.62080 12.04727 1.063027 -0.698226 1.690958
4.21235 9.19557 13.33810 -0.218617 0.314096 -0.486662
1.24439 13.26409 0.27482 -0.168028 1.155075 -0.983219
4.00730 13.25956 5.88461 -1.345294 -0.477080 -0.252013
1.52840 15.85477 2.12758 -0.347300 0.246437 -0.145967
4.10820 16.17547 4.30124 -0.372634 0.039564 -0.360727
1.48666 12.63322 7.77815 -0.661157 -0.334615 -3.372708
3.62868 12.44509 15.00119 -1.472592 -0.725911 -1.287255
1.20379 16.34110 10.87263 -2.664229 2.417277 2.584585
3.83882 15.29200 12.83215 -0.702079 -0.087387 0.275744
6.88157 1.21156 16.74618 0.784248 -0.823534 0.220279
8.16567 2.78752 6.40923 1.649668 -4.973909 -1.699716
7.01176 3.81378 2.00563 -0.812969 0.415278 -1.127849
10.06069 4.15635 4.24875 0.534215 -0.133231 -0.442752
6.65284 1.48799 8.77115 1.004880 -1.312659 1.474343
9.64513 1.55748 14.56495 0.097734 0.161102 -0.424178
7.19034 3.98438 11.03348 0.140625 -0.604670 0.457590
9.97538 4.17294 12.52947 0.327064 0.321669 0.171696
6.73046 6.66233 0.02233 0.719300 -0.234522 0.579772
9.77719 6.67162 6.79595 2.063110 3.077608 -0.322312
6.05949 9.65059 1.45418 -2.291526 -1.666542 0.430316
10.02327 9.58446 5.20441 0.920688 -0.439482 0.563626
7.09463 6.38486 8.92199 -1.928727 1.739138 1.577663
8.99252 7.03206 14.35445 1.966511 -0.040471 0.721797
6.78074 9.00822 11.19380 2.248303 0.054386 0.560309
9.73863 10.00326 12.45887 0.185982 -0.321637 -0.567621
8.04805 13.04942 15.66432 2.346429 0.888166 -0.740884
10.01639 12.21441 6.75737 0.518856 -0.219553 3.042552
6.37983 16.55805 2.34519 -1.659188 0.352673 -1.287430
7.27963 1.58433 4.11627 -2.030793 0.174988 0.087787
7.09688 13.61874 7.76462 0.348617 -1.854999 1.880951
10.46242 13.16848 13.94342 0.149092 -0.204843 0.164480
6.57584 15.69153 10.38989 0.696231 -0.869046 -0.567451
9.59566 15.92287 12.30499 0.378246 -0.359138 -0.006861
12.48535 1.94900 16.78420 0.799697 1.030134 -1.356646
16.02244 1.43962 6.61876 0.309540 -0.065343 0.281764
12.97478 4.37131 2.17367 -0.658802 -0.485255 -1.647019
15.86402 3.84008 4.27184 1.255205 -0.253016 0.285099
13.43707 1.47305 8.95309 1.424217 0.188932 2.371300
15.24577 1.38213 14.76367 -0.669451 -0.596898 0.049499
12.79724 4.42018 10.67455 -0.606297 0.477309 -0.204201
14.98734 4.45903 13.25734 -2.454488 0.697190 0.168007
13.58532 7.25997 1.11386 0.714527 -0.910385 1.189674
15.95385 6.64550 5.90536 4.254931 0.606717 0.224232
12.95528 8.57613 4.05337 0.163956 4.378000 -2.289410
15.87109 9.80620 4.92704 0.697040 -0.361428 -0.917068
12.47470 7.05165 8.59899 -4.141354 2.326502 2.357941
15.50994 6.68243 15.65511 -0.378910 -0.358444 0.149249
12.18874 9.87428 10.27107 -2.353646 0.408275 -2.898365
16.31029 9.70987 14.27231 2.241836 -1.348208 2.328451
13.00877 13.74321 15.99286 1.353633 0.145588 -1.314739
15.55881 12.87263 6.47721 0.182835 0.585431 -0.079948
14.09844 14.92598 1.84376 0.405916 0.830233 -0.640546
16.05065 15.64144 4.31289 0.070569 -0.246987 -1.047795
12.71623 12.95746 8.67046 -0.790299 0.010111 0.416234
15.96331 12.85974 15.13331 0.189477 -0.345921 0.212616
12.74131 15.72500 10.85487 0.394725 0.524079 0.214557
15.55617 15.38854 12.82065 0.340521 -0.111271 -0.953129
0.33778 16.97259 1.02211 3.861329 0.453950 -0.125008
3.19169 2.99651 5.50869 3.817540 -1.078806 -0.589658
2.26676 2.50954 0.80129 -4.065722 -0.347936 0.851624
4.97427 5.58440 4.98470 -1.450208 -2.728460 2.051083
5.56802 2.97989 3.19215 -1.219906 7.258114 -0.514177
2.81662 0.57602 7.54484 0.180014 4.114436 0.355791
0.40305 2.60266 7.47074 0.039449 -3.914184 0.579623
0.92148 1.10393 10.22146 2.037122 -2.542446 -2.784482
3.98505 2.09342 12.97728 1.358429 1.939976 3.176233
3.04314 3.05617 9.23437 -3.845217 -0.945486 1.417298
4.06616 4.68002 14.77913 3.105321 3.346664 -3.376733
6.49842 4.10848 12.84599 -2.879743 -0.750070 -3.221323
3.80966 4.98080 11.62403 -0.766423 -3.907597 1.419862
2.18743 0.49910 15.28908 1.344277 2.525936 1.926736
16.53373 2.37377 15.99371 0.205374 -3.956173 -0.859844
0.41944 4.96739 0.90817 3.911950 -1.190701 -0.723902
4.82046 12.46755 4.30019 -3.021893 -1.152533 2.249542
4.25146 10.16883 1.98583 3.624293 0.768218 2.682090
2.09060 10.81368 4.21016 1.882610 -0.926116 -3.875682
3.25235 5.10663 7.45351 2.506407 3.297492 0.849057
1.46278 5.48541 9.85478 3.733267 -1.019171 -0.730391
3.09750 7.77810 14.06777 4.658749 -0.002448 1.139051
4.72072 10.70795 14.65208 -3.469710 -0.085456 -2.358782
5.84180 8.25937 12.70225 -3.471027 4.860852 -2.010140
3.28424 9.88814 11.90761 -1.476788 -2.096635 3.566391
2.91095 6.55562 16.80518 -0.216217 -1.724677 -3.872765
0.31184 6.41709 15.15644 -1.768697 -0.556554 4.547393
3.33524 15.05344 5.61035 3.142764 -1.127527 -2.296082
2.44741 14.65555 0.89767 -3.889359 -0.249057 1.299260
5.14292 0.53245 5.29173 -4.354903 -0.995439 1.256171
5.27821 15.27803 3.15437 -0.454634 3.857190 1.072218
2.75197 0.01942 3.16184 0.400729 -3.874262 0.264012
2.36364 12.28153 6.13107 1.963718 2.996727 2.817537
16.84223 13.65091 7.62870 1.072000 -3.329226 -1.805586
3.09679 13.44742 13.37566 2.175048 1.387458 1.673946
4.92126 16.27545 14.17975 -3.687642 1.330324 -1.793294
4.85914 14.87211 11.13716 0.996146 2.156765 1.788055
2.21521 16.42519 12.54352 1.328266 -2.328721 -2.596565
2.05479 11.95481 16.03994 2.231742 3.624613 0.383927
16.70130 14.04140 16.42623 1.631966 -3.953953 -1.211269
6.17092 16.62789 0.52457 1.192857 3.172224 1.960165
9.56777 2.59769 5.25594 -0.748803 2.939961 4.422921
7.90472 2.31137 1.10003 -5.088613 0.371822 -4.310827
10.91120 5.49904 5.58268 -3.824720 -0.958518 0.434334
11.54480 3.33320 3.09741 0.825798 3.608654 0.256285
8.43261 4.95516 3.12042 0.224388 0.187650 0.258878
8.18304 1.43135 7.68767 -3.144999 2.432762 0.110322
5.29450 2.55048 7.90714 -2.218849 -10.127749 3.136970
5.98109 16.75579 8.91208 2.402563 1.413150 2.458711
8.83241 2.86778 13.42477 4.023883 -0.020308 0.469861
7.18155 2.09247 10.55917 -1.135947 2.866867 -2.589559
10.41271 5.74882 13.71946 -2.990693 -0.726518 -1.068260
11.66956 3.31702 11.87506 -1.206030 3.754670 -0.901021
8.97433 4.70984 11.02009 -2.116872 -2.613116 2.861600
8.15321 0.51858 15.38302 0.556238 3.931140 0.897929
6.13565 4.84218 0.50425 2.490258 2.204380 1.332360
8.96096 7.96769 5.66782 3.738895 0.323987 1.347534
6.46115 7.75533 1.65131 -0.204358 1.237552 -3.398763
10.80303 10.47111 6.67646 -2.692080 1.695937 -2.245565
11.26735 9.37708 3.69400 1.122364 -1.141922 3.780820
8.48569 5.58315 7.81443 1.933455 15.671520 7.809337
5.79316 7.01085 7.71950 1.582752 -3.649981 0.023562
6.14648 4.99769 9.86750 4.183322 -0.085069 1.213673
9.69496 8.95256 14.20685 -0.917072 -1.369126 -2.554331
7.89414 7.69804 10.21238 -3.550621 -0.151306 -0.655698
10.88752 11.70057 12.64619 -2.837688 -0.325931 2.369195
10.60024 9.00689 11.05480 0.992573 3.913755 1.711969
7.91966 10.46572 11.86558 1.467827 -3.938744 -0.079855
8.62608 6.65777 16.34204 -2.935817 0.814367 -1.835106
5.69595 7.36122 15.60991 -2.097898 -3.093181 2.223005
6.70832 2.66655 5.42704 4.290904 -2.594636 -1.693511
5.95279 1.15919 3.01351 3.068891 -6.482273 -0.781187
8.21430 12.02794 7.52303 1.078741 3.273085 -0.832795
5.12618 13.11482 7.61386 1.527341 0.614704 -2.599461
9.08493 14.32448 13.26513 4.346417 1.392966 -1.125243
7.57162 14.23590 9.60547 -3.134497 1.644048 -1.707015
10.64607 0.23819 13.46319 -4.020899 0.188350 0.020616
10.75505 15.37703 10.78948 1.595759 1.724352 3.119011
7.80173 16.73488 11.66738 0.806965 -3.548774 -1.228053
9.77448 12.42898 15.47232 -2.084632 2.134121 -3.030525
14.91070 2.59550 5.48949 3.805154 0.309897 -0.271101
13.57790 3.44212 0.49856 -3.142894 -0.833673 1.853373
16.95331 5.11156 5.28365 -3.620838 -0.028025 -0.953484
0.10235 2.79804 3.13588 -0.193534 3.895748 0.015372
14.55318 4.96564 3.27991 -0.710033 -4.024612 -1.073389
14.97032 0.54519 8.07068 -0.818494 3.717621 -1.425554
13.04345 0.66407 10.66571 0.498920 -2.352507 -2.964921
14.62038 2.52178 13.26112 2.071994 1.734622 2.975445
13.78029 3.38666 9.23958 -2.210101 -1.818449 2.371742
14.32448 5.37162 14.80462 3.301536 0.841439 -1.143867
14.17022 5.35090 11.70703 -1.130470 -4.208931 1.327798
13.60214 0.73526 15.68663 1.411397 3.950947 0.058114
10.82487 2.62772 15.85840 0.697660 -3.244879 -1.172170
12.24364 6.00211 1.66135 4.140472 -0.844014 0.525141
16.88636 8.34561 5.73997 -4.052538 0.327511 -1.715203
14.02681 8.51599 2.48016 -3.296088 -2.519975 0.619827
16.58842 11.56915 5.45219 -3.728521 -0.961175 1.438166
16.25904 9.74066 3.08859 2.530256 1.898934 3.235379
13.95656 9.61022 5.33291 1.525789 -1.445256 -3.254743
10.73533 7.61790 8.16357 -0.465490 -3.561377 -3.677184
11.62363 5.77815 9.82064 3.129734 -2.694229 -0.027216
15.02032 8.53991 15.24336 4.068993 -1.112280 -1.495768
12.60506 9.01790 8.59071 -0.830449 0.908993 3.124969
16.92772 11.19802 15.33931 -3.844382 0.302431 -2.403489
0.84376 8.80285 13.65628 -2.183695 3.272089 -1.357364
15.21328 6.41566 0.52193 -2.758402 2.507947 -2.302117
14.83863 14.34278 5.32053 3.519045 -0.601554 0.617476
13.96720 15.20393 16.91468 -1.557505 -2.782894 1.318412
16.95645 0.05486 5.49099 -3.515183 0.033256 0.075972
0.48665 14.73678 3.40363 -0.426325 4.121329 -0.508898
14.99847 16.36264 2.84114 0.293169 -3.487206 1.002806
14.04883 11.93107 7.52225 0.581229 3.698522 0.084873
11.17316 13.55064 7.62232 0.759856 -3.930685 0.202215
11.94787 11.85387 10.14862 2.167405 -1.211783 -3.083982
16.20227 13.57658 13.32649 -1.766045 2.198276 2.851024
13.63733 14.61761 9.42405 -3.524016 -1.048918 1.176257
16.27469 16.78450 14.08980 -3.396296 0.459624 -1.017348
16.35021 15.64391 11.05727 1.874713 0.712038 3.545701
13.54034 15.31746 12.64343 2.484999 0.969884 -3.224027
14.17223 12.38963 15.48041 1.820711 3.640198 0.010556
12.03255 14.28465 14.40024 -1.335901 -3.110791 2.053031
2.77620 4.86919 2.92040 -0.120977 -2.520996 0.398685
0.64268 12.32649 1.86316 0.590126 0.720853 -0.178771
5.25445 2.12049 15.97902 0.505784 -2.314268 -0.448335
6.01919 3.94455 7.17532 -2.661043 5.451268 -0.364937
0.60457 11.31030 11.92919 3.396594 0.304145 -0.352290
4.67581 13.56046 16.07057 -0.282968 -0.331499 -0.056858
2.13740 15.33335 9.62075 -1.927473 5.229646 1.202057
8.74552 10.80328 4.57636 0.638423 -3.539817 1.462625
8.65112 2.42002 3.15159 -0.836516 -3.056981 -0.244313
7.56105 14.93521 6.50078 1.712861 -1.949310 1.177086
11.90895 0.96067 1.27567 0.785033 0.072717 -0.627153
12.56748 6.83735 4.66386 -8.983539 5.441970 -3.058512
13.56185 7.36925 10.09138 1.357167 -0.986973 -0.682724
13.63992 9.58399 11.43254 -2.986528 0.518919 0.056643
2.01918 3.93628 15.49865 -0.704929 0.780532 0.222307
0.81130 8.56593 10.60590 0.800362 -0.032163 1.390210
8.29813 4.36786 7.21950 2.746209 -3.658679 -1.334043
6.30690 10.14352 16.65783 -2.315706 -3.871547 -1.225390
8.18230 16.17555 2.73227 -0.184408 -1.045917 -3.047579
7.96879 0.00731 4.90162 -0.833331 2.009050 2.039291
4.05732 7.05803 9.69408 -1.552775 -0.303849 -0.185057
1.29802 3.16392 11.80658 1.976642 -0.899678 -1.027647
7.42536 6.80774 13.34693 1.852670 -0.294540 1.096783
4.86332 9.23843 5.08453 -1.267722 -0.184194 0.973459
2.02888 9.37249 1.26773 -1.676276 -1.697976 0.544263
15.50988 6.31515 7.96703 0.372828 -1.062062 0.360768
1.59241 7.89384 7.67057 -0.874328 -1.192452 -0.326453
1.02035 10.76987 8.69775 -0.890854 0.856655 -1.021061
2.84050 13.68903 9.03314 2.808019 -6.871668 -3.264235
7.43279 10.75190 2.64631 -1.596911 -1.675225 -3.001337
7.04453 11.96757 0.19185 2.587572 5.461006 2.289856
9.76695 12.84061 4.73309 4.252771 5.935185 0.639060
8.09600 15.12464 16.16751 1.382685 -0.900574 0.605064
15.14388 13.10809 2.19554 0.437978 0.458515 -0.793556
5.33306 9.80938 9.85000 -0.299646 1.056290 0.763303
7.00744 12.79298 13.81699 -0.815409 -1.929647 -0.293612
12.12054 14.72973 2.61115 -0.676268 2.128243 0.796218
11.72531 1.30120 7.69703 0.723764 0.065533 -1.226904
0.10126 4.74192 13.15605 -3.142810 1.709034 1.765056
14.17409 6.67876 4.84153 13.995772 -0.688629 1.527764
15.29684 10.50414 12.57923 -0.006518 0.760708 4.270284
12.78476 8.35934 16.47288 0.525071 0.519688 -0.031952
11.62068 12.89733 0.35608 0.232273 0.239021 0.549717
3.29444 5.42375 2.15063 0.484369 0.161344 -0.600296
1.68906 12.45974 2.12366 1.514989 -0.588886 -0.259542
4.61902 2.41715 16.82141 -0.130046 -0.157959 0.174300
2.22595 5.59770 3.50427 -0.391947 0.207135 0.531715
0.22371 11.67837 1.10728 0.171823 -1.200142 -1.257452
5.57972 3.01934 15.46369 0.153568 0.248637 -0.267683
6.10435 8.98295 4.67071 0.366324 0.324003 -0.595863
2.28991 10.09107 0.17173 -0.265909 0.897373 -0.082872
15.01363 7.45006 8.51296 0.425442 0.403166 -0.777128
2.43807 8.88915 7.40375 0.853274 -0.167899 0.078269
2.00146 10.46052 9.57543 0.510470 0.991595 -0.400994
3.97561 12.98557 9.14800 1.078096 -1.629854 -0.633010
6.92875 11.98326 2.88459 -0.559753 -0.103626 0.111767
7.27935 12.53626 1.36226 1.121352 2.550765 0.287894
8.50755 13.23839 4.53737 -0.238759 -0.058052 0.334813
6.99567 15.71623 15.68731 -0.347732 -0.845683 -0.441920
14.42218 12.31340 2.97058 -1.054185 0.110625 0.438447
5.90027 10.03871 8.65722 0.917282 -0.123479 -0.039814
6.90523 13.95194 13.16424 0.293990 0.599924 0.416300
11.94311 13.48495 3.05615 0.660194 -0.379379 -0.064639
10.64312 1.05981 8.43897 0.015093 -0.089648 0.887508
0.35972 5.83841 12.43283 -0.571584 0.393016 -0.226578
13.52141 5.52887 5.09982 3.884468 -2.765455 2.078759
16.00427 10.25459 11.48695 0.486850 -0.545877 0.258747
11.48017 8.12499 16.37143 -0.720853 -0.631261 0.609375
11.71564 11.56211 0.28773 0.413774 -0.351693 -0.760232
6.98265 4.06846 6.74966 -2.265443 0.213090 -0.749074
6.06992 3.76896 8.24758 1.032999 2.393687 0.870351
5.54910 3.08812 6.68111 0.005224 1.908775 -2.826942
16.93153 11.44453 12.74273 0.327980 1.012284 0.511526
1.37892 12.07583 11.98189 0.398761 0.370163 -0.052477
0.07529 11.40545 10.99491 -0.099658 0.422067 -0.518688
5.72674 13.50839 15.74906 -0.676411 0.247189 -0.003493
4.31520 14.59271 16.00910 -0.176643 0.040000 -0.107976
4.60950 13.22434 0.11112 -0.079462 0.047859 0.068847
1.48329 14.57973 9.19376 -2.542212 1.379155 0.576271
2.50913 15.99279 8.83136 0.082683 0.373523 -0.077218
2.98172 14.86028 10.12290 0.322272 2.076555 2.336914
7.85664 10.27584 4.25595 -0.158160 -1.080617 1.441793
8.47937 11.48588 5.36010 -1.163922 -1.003449 0.598527
9.16157 11.38375 3.74265 -0.319058 -1.472038 -0.129621
9.56428 2.40490 3.74879 0.028632 -0.731578 -0.954595
8.81227 1.87648 2.21797 0.766543 -0.186012 0.512849
8.38765 3.45202 2.96711 1.009209 0.116086 0.292557
6.92663 15.51689 7.14299 -1.253949 0.484940 1.219790
7.34822 14.09599 5.83623 -0.514668 -0.864733 -0.054118
6.96480 15.45485 5.75184 -0.493044 0.561204 -0.618228
12.59956 1.13278 2.11424 -0.034941 -0.016860 -0.081333
10.91721 1.28627 1.53945 -0.562229 0.225338 0.185536
11.89968 16.89957 1.02702 -0.068408 -0.263678 -0.172240
13.04765 6.09822 3.99792 -3.695537 -0.428302 -2.673901
12.93472 6.73306 5.69373 -3.484384 0.791782 2.072549
11.48547 6.69426 4.66152 -1.046972 -0.619505 0.258996
14.08798 8.29954 9.95758 0.496970 -0.261792 -0.611211
12.93501 7.42932 10.97845 -0.530390 -0.514258 -0.370797
14.26430 6.55820 10.19957 0.398974 -0.440368 0.330616
13.43619 10.08920 12.39754 -1.278140 -0.331494 -0.852592
13.78415 8.53551 11.60857 0.251834 0.247593 0.950326
14.53496 9.99587 10.99656 -0.886442 -0.108220 -1.618989
2.25836 4.19813 14.46289 -0.564147 -0.247719 0.350947
2.90541 3.57519 16.00893 -0.077869 0.014766 0.052342
1.25507 3.17340 15.51650 -0.716621 -0.004202 -0.171612
1.35597 7.61956 10.58085 -0.240212 -0.204528 0.079416
16.74288 8.37168 10.69841 -0.279369 -0.155101 0.019417
1.01015 9.08586 9.66399 -0.336094 -0.870663 0.439239
7.88873 5.14828 6.54610 -0.813439 -1.495356 -4.059819
7.71545 4.32357 8.14815 -0.770015 -3.267164 1.194317
9.37620 4.56715 7.42562 2.804701 -3.456500 -1.477539
5.69515 11.04795 16.43362 -0.602111 -1.975722 -0.707926
7.35726 10.35497 16.46840 0.278192 -1.714881 -0.660036
5.97021 9.32811 16.02705 -0.262504 -0.567188 -0.409230
8.71991 15.96616 1.80648 0.016945 -0.239708 -0.454769
8.65031 0.02130 3.22093 0.250610 -0.365921 -1.195360
8.23249 15.30549 3.38132 0.450092 -0.340775 -0.302405
9.02511 16.92638 4.67728 0.339571 -0.207971 0.820019
7.42999 16.14692 4.49894 0.022020 0.563146 0.664591
7.82951 0.05807 5.97645 0.157261 0.253835 0.222329
4.83029 6.31211 9.81389 -0.161271 -0.159115 0.381814
4.46328 7.91298 9.15698 -0.345085 -0.198032 0.040934
3.68253 7.35890 10.67677 0.002801 0.092220 0.101902
1.42942 2.09288 11.65176 0.378765 0.046343 -0.018811
1.57127 3.38966 12.84616 0.418971 -0.570963 -0.562823
0.26128 3.43523 11.62400 0.277498 -0.611065 -0.663678
6.56122 6.89687 14.01644 0.597219 -0.069772 -0.251757
7.40116 7.56374 12.55545 1.025928 -0.688386 0.456385
7.43299 5.83994 12.88438 0.161196 -0.557507 -0.100224
-----------------------------------------------------------------------------------
total drift: 0.036668 0.018511 -0.063694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.8367255335 eV
energy without entropy= -1798.7735776556 energy(sigma->0) = -1798.81567624
d Force = 0.2243993E-01[ 0.224E-01, 0.225E-01] d Energy = 0.2248309E-01-0.432E-04
d Force =-0.7306000E-01[-0.731E-01,-0.730E-01] d Ewald =-0.7305969E-01-0.306E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 63 -------------------------------------------
--------------------------------------------
Iteration 63( 1) number of electron 1312.0000250 magnetization
--------------------------------------------
Iteration 63( 2) number of electron 1312.0000250 magnetization
--------------------------------------------
Iteration 63( 3) number of electron 1312.0000250 magnetization
--------------------------------------------
Iteration 63( 4) number of electron 1312.0000250 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9289857 -503.5451669 -538.6330945 -5.9403025 -3.5238376 40.4834900
in kB -172.4889131 -164.2110016 -175.6535178 -1.9371907 -1.1491579 13.2020619
external PRESSURE = -170.7844775 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.84 kB
total pressure = -167.94 kB
Total+kin. -169.519 -161.479 -172.825 -2.122 -0.965 13.149
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12350 1.34449 16.78412 0.205927 -0.728630 0.043574
4.13932 1.63365 6.54812 -2.339604 -0.980548 -1.498529
1.38125 3.74926 1.97390 -1.237854 -0.293809 -0.754316
4.15948 4.05730 4.13838 0.792866 0.487322 1.247853
1.77558 1.76755 8.61400 0.012869 0.969615 0.079390
4.09261 1.03218 14.66307 -0.984354 -0.755296 -1.361778
2.40347 4.13267 10.64714 0.678630 0.806834 -1.522302
4.58227 3.98341 13.03632 0.236289 -0.092674 -0.457383
1.39549 5.48050 16.38410 -1.157260 1.139070 0.803805
4.99476 5.44687 6.84614 -2.396608 1.266691 -1.052282
0.97979 10.59685 2.66107 -0.667109 -0.152147 2.149050
3.99336 10.73274 3.83790 -1.100227 1.030148 -1.766271
2.62977 6.34452 8.69293 0.750446 -2.257392 -0.140485
3.99770 6.59478 15.27536 -0.734053 0.432827 0.561428
1.40198 9.62077 12.04723 1.064673 -0.697678 1.691351
4.21236 9.19554 13.33813 -0.218693 0.314404 -0.488829
1.24436 13.26407 0.27481 -0.168349 1.155585 -0.983757
4.00734 13.25955 5.88459 -1.345679 -0.476829 -0.251214
1.52836 15.85477 2.12756 -0.347634 0.245947 -0.145060
4.10812 16.17544 4.30123 -0.371890 0.040032 -0.361238
1.48669 12.63323 7.77811 -0.663916 -0.334134 -3.372155
3.62873 12.44513 15.00120 -1.473410 -0.727345 -1.288784
1.20382 16.34109 10.87262 -2.665645 2.417584 2.586612
3.83876 15.29205 12.83217 -0.701301 -0.087922 0.275630
6.88152 1.21157 16.74619 0.785470 -0.824096 0.219991
8.16567 2.78751 6.40919 1.651172 -4.973015 -1.698293
7.01177 3.81375 2.00560 -0.811093 0.414283 -1.126790
10.06065 4.15635 4.24873 0.535186 -0.132829 -0.443061
6.65279 1.48798 8.77119 1.004480 -1.311646 1.473197
9.64510 1.55751 14.56494 0.097821 0.161169 -0.422768
7.19034 3.98439 11.03349 0.140203 -0.604527 0.457920
9.97542 4.17294 12.52946 0.326319 0.322038 0.172452
6.73046 6.66233 0.02233 0.718795 -0.236022 0.579277
9.77718 6.67165 6.79594 2.061404 3.074912 -0.322032
6.05948 9.65058 1.45421 -2.289734 -1.664772 0.429508
10.02325 9.58446 5.20446 0.921142 -0.438805 0.563663
7.09464 6.38486 8.92205 -1.928488 1.737866 1.576420
8.99247 7.03205 14.35447 1.967470 -0.040629 0.721042
6.78074 9.00820 11.19378 2.247072 0.055437 0.560420
9.73866 10.00322 12.45883 0.185117 -0.321002 -0.567991
8.04805 13.04942 15.66437 2.346958 0.889993 -0.741448
10.01638 12.21443 6.75746 0.517999 -0.219144 3.040361
6.37981 16.55805 2.34519 -1.657395 0.353263 -1.287817
7.27965 1.58435 4.11628 -2.030057 0.172642 0.087278
7.09685 13.61868 7.76462 0.349076 -1.855300 1.880957
10.46245 13.16853 13.94337 0.149620 -0.204972 0.166127
6.57587 15.69157 10.38988 0.696207 -0.869548 -0.566520
9.59563 15.92284 12.30501 0.378268 -0.359113 -0.005753
12.48534 1.94900 16.78417 0.799127 1.028943 -1.355372
16.02247 1.43960 6.61874 0.309813 -0.065781 0.280890
12.97475 4.37129 2.17365 -0.659384 -0.486686 -1.647164
15.86402 3.84008 4.27186 1.254906 -0.253442 0.285272
13.43709 1.47303 8.95305 1.424171 0.189079 2.371073
15.24577 1.38213 14.76363 -0.670539 -0.596581 0.050194
12.79723 4.42023 10.67454 -0.606611 0.477343 -0.204113
14.98733 4.45901 13.25735 -2.453621 0.697344 0.168572
13.58537 7.26000 1.11388 0.714047 -0.910764 1.189968
15.95387 6.64555 5.90538 4.255852 0.607637 0.225941
12.95529 8.57616 4.05344 0.163037 4.377516 -2.290947
15.87113 9.80616 4.92706 0.696356 -0.360582 -0.917571
12.47464 7.05168 8.59896 -4.141882 2.328581 2.362426
15.50996 6.68244 15.65508 -0.378919 -0.358642 0.149348
12.18874 9.87429 10.27106 -2.352207 0.406266 -2.898083
16.31033 9.70987 14.27228 2.240977 -1.345937 2.325974
13.00878 13.74319 15.99284 1.352447 0.145776 -1.311699
15.55882 12.87260 6.47720 0.182480 0.586841 -0.080453
14.09847 14.92597 1.84373 0.401658 0.830149 -0.639014
16.05067 15.64143 4.31293 0.068188 -0.247272 -1.049715
12.71620 12.95747 8.67049 -0.789491 0.009669 0.415040
15.96328 12.85973 15.13329 0.188918 -0.346399 0.213720
12.74133 15.72498 10.85486 0.394642 0.523547 0.215051
15.55618 15.38855 12.82066 0.340965 -0.111055 -0.953088
0.33777 16.97259 1.02214 3.861813 0.453869 -0.125412
3.19172 2.99656 5.50873 3.817243 -1.079165 -0.589831
2.26670 2.50953 0.80123 -4.065652 -0.348257 0.851689
4.97427 5.58433 4.98470 -1.450324 -2.727785 2.049964
5.56796 2.97993 3.19219 -1.221569 7.257344 -0.512709
2.81664 0.57602 7.54482 0.180115 4.115039 0.355542
0.40306 2.60260 7.47081 0.039392 -3.914192 0.579437
0.92143 1.10391 10.22146 2.037709 -2.543368 -2.784385
3.98505 2.09341 12.97730 1.358070 1.940164 3.176240
3.04314 3.05616 9.23439 -3.845426 -0.945725 1.416976
4.06615 4.68012 14.77914 3.104995 3.346735 -3.376231
6.49838 4.10848 12.84598 -2.879568 -0.749973 -3.221531
3.80962 4.98082 11.62407 -0.766225 -3.908008 1.419814
2.18746 0.49906 15.28905 1.344339 2.525942 1.926964
16.53381 2.37377 15.99367 0.205402 -3.956444 -0.859509
0.41947 4.96740 0.90819 3.911748 -1.190881 -0.723507
4.82045 12.46760 4.30023 -3.021996 -1.152890 2.249543
4.25140 10.16888 1.98587 3.624943 0.768197 2.682434
2.09061 10.81370 4.21014 1.883169 -0.926206 -3.875508
3.25232 5.10665 7.45350 2.506843 3.297323 0.848707
1.46279 5.48542 9.85481 3.732824 -1.019507 -0.730426
3.09753 7.77813 14.06775 4.658859 -0.002558 1.139628
4.72075 10.70800 14.65214 -3.469921 -0.084850 -2.358286
5.84176 8.25945 12.70218 -3.469171 4.858871 -2.008700
3.28425 9.88816 11.90760 -1.477375 -2.097054 3.566626
2.91093 6.55557 16.80513 -0.216041 -1.724193 -3.872024
0.31186 6.41708 15.15651 -1.768938 -0.556319 4.547162
3.33527 15.05350 5.61035 3.142863 -1.127576 -2.296861
2.44745 14.65548 0.89768 -3.889877 -0.248525 1.299231
5.14289 0.53253 5.29172 -4.355408 -0.995356 1.256464
5.27823 15.27805 3.15432 -0.455322 3.856707 1.072573
2.75200 0.01937 3.16175 0.400519 -3.874054 0.264399
2.36360 12.28154 6.13108 1.964498 2.996923 2.817538
16.84220 13.65087 7.62871 1.071932 -3.329465 -1.806045
3.09677 13.44745 13.37566 2.174999 1.387849 1.674182
4.92128 16.27552 14.17971 -3.688472 1.330073 -1.793137
4.85916 14.87211 11.13722 0.996106 2.157404 1.788011
2.21520 16.42517 12.54348 1.328206 -2.328665 -2.596503
2.05481 11.95480 16.03996 2.231571 3.624699 0.384254
16.70135 14.04138 16.42623 1.632148 -3.953501 -1.211326
6.17093 16.62793 0.52452 1.192398 3.172015 1.960322
9.56772 2.59768 5.25601 -0.749069 2.939367 4.422394
7.90472 2.31139 1.09998 -5.088540 0.371653 -4.310183
10.91119 5.49904 5.58262 -3.824030 -0.957346 0.435305
11.54479 3.33319 3.09740 0.826897 3.608889 0.255585
8.43263 4.95516 3.12045 0.224491 0.186130 0.258834
8.18307 1.43139 7.68775 -3.145345 2.432752 0.110124
5.29452 2.55043 7.90716 -2.217734 -10.128843 3.136219
5.98111 16.75591 8.91204 2.402669 1.412722 2.459182
8.83238 2.86780 13.42481 4.024039 -0.020484 0.469241
7.18154 2.09247 10.55918 -1.136069 2.866790 -2.590164
10.41272 5.74884 13.71946 -2.990499 -0.726773 -1.068464
11.66959 3.31703 11.87506 -1.205979 3.754752 -0.901325
8.97432 4.70980 11.02005 -2.116799 -2.613087 2.861707
8.15325 0.51861 15.38301 0.556281 3.931041 0.897412
6.13565 4.84216 0.50427 2.489679 2.205642 1.331384
8.96089 7.96764 5.66783 3.739544 0.323947 1.347326
6.46116 7.75535 1.65132 -0.204188 1.237379 -3.398263
10.80303 10.47112 6.67641 -2.691941 1.695115 -2.245500
11.26733 9.37708 3.69393 1.122242 -1.142519 3.781543
8.48560 5.58314 7.81446 1.929939 15.662110 7.806906
5.79314 7.01081 7.71952 1.583174 -3.649652 0.023529
6.14641 4.99771 9.86754 4.184237 -0.085091 1.213304
9.69496 8.95253 14.20691 -0.917098 -1.369389 -2.553475
7.89415 7.69806 10.21241 -3.550282 -0.152395 -0.656169
10.88757 11.70058 12.64619 -2.837320 -0.325799 2.368804
10.60022 9.00691 11.05477 0.992816 3.913623 1.712009
7.91964 10.46569 11.86551 1.468329 -3.938789 -0.079432
8.62613 6.65774 16.34200 -2.936034 0.815158 -1.834703
5.69596 7.36120 15.60987 -2.097849 -3.092848 2.223886
6.70837 2.66657 5.42707 4.289959 -2.594956 -1.694531
5.95285 1.15910 3.01346 3.067800 -6.479577 -0.780659
8.21435 12.02785 7.52299 1.078941 3.273532 -0.832516
5.12615 13.11482 7.61385 1.526880 0.614579 -2.599412
9.08493 14.32457 13.26513 4.345903 1.393030 -1.125868
7.57163 14.23586 9.60556 -3.134505 1.644945 -1.707505
10.64608 0.23821 13.46316 -4.020981 0.187939 0.020240
10.75506 15.37697 10.78957 1.596015 1.724836 3.118227
7.80171 16.73486 11.66738 0.807070 -3.548716 -1.228592
9.77443 12.42902 15.47227 -2.084507 2.133072 -3.029772
14.91076 2.59547 5.48948 3.805095 0.310208 -0.270705
13.57788 3.44207 0.49851 -3.142045 -0.832224 1.853577
16.95331 5.11152 5.28368 -3.620931 -0.026798 -0.953361
0.10244 2.79798 3.13595 -0.193706 3.896140 0.014652
14.55318 4.96556 3.27989 -0.709876 -4.024058 -1.072929
14.97032 0.54513 8.07064 -0.818815 3.718380 -1.424998
13.04344 0.66405 10.66569 0.499022 -2.352687 -2.965219
14.62040 2.52180 13.26122 2.071911 1.734352 2.974781
13.78023 3.38669 9.23950 -2.209682 -1.819256 2.371956
14.32453 5.37161 14.80466 3.301279 0.841608 -1.143995
14.17025 5.35094 11.70702 -1.130814 -4.209770 1.327962
13.60206 0.73535 15.68663 1.412635 3.950238 0.057281
10.82489 2.62771 15.85846 0.697232 -3.244305 -1.172963
12.24361 6.00214 1.66138 4.140645 -0.843721 0.525027
16.88634 8.34556 5.73998 -4.052405 0.327020 -1.715278
14.02677 8.51609 2.48019 -3.295343 -2.520468 0.619896
16.58837 11.56922 5.45218 -3.728286 -0.962185 1.438404
16.25900 9.74067 3.08863 2.530630 1.898552 3.235743
13.95658 9.61016 5.33293 1.525349 -1.446099 -3.254575
10.73530 7.61789 8.16359 -0.464011 -3.560922 -3.677434
11.62363 5.77810 9.82064 3.129525 -2.694156 -0.027505
15.02037 8.53993 15.24337 4.068832 -1.112291 -1.495809
12.60506 9.01790 8.59068 -0.830632 0.909426 3.125312
16.92769 11.19803 15.33933 -3.844075 0.302324 -2.403421
0.84379 8.80284 13.65626 -2.184156 3.272024 -1.357084
15.21323 6.41566 0.52188 -2.758060 2.508097 -2.301315
14.83863 14.34275 5.32052 3.519527 -0.601725 0.617892
13.96719 15.20391 16.91479 -1.556196 -2.781981 1.316407
16.95644 0.05487 5.49099 -3.514492 0.033562 0.076519
0.48664 14.73684 3.40367 -0.425173 4.120850 -0.509190
14.99850 16.36257 2.84111 0.294678 -3.485872 1.003283
14.04877 11.93112 7.52227 0.581070 3.698077 0.085387
11.17315 13.55062 7.62229 0.759484 -3.931101 0.203120
11.94794 11.85391 10.14867 2.167323 -1.211921 -3.084326
16.20228 13.57662 13.32653 -1.766214 2.198315 2.850297
13.63727 14.61760 9.42401 -3.524395 -1.048685 1.176981
16.27465 16.78452 14.08973 -3.396309 0.459498 -1.017286
16.35018 15.64398 11.05726 1.874821 0.711800 3.546022
13.54033 15.31752 12.64338 2.484774 0.969512 -3.224352
14.17221 12.38964 15.48042 1.821495 3.638754 0.009444
12.03252 14.28465 14.40024 -1.336090 -3.110146 2.051182
2.77626 4.86918 2.92042 -0.122781 -2.523499 0.398547
0.64280 12.32651 1.86317 0.589003 0.721013 -0.177790
5.25446 2.12046 15.97903 0.502553 -2.314621 -0.444872
6.01922 3.94469 7.17526 -2.663326 5.447852 -0.367249
0.60463 11.31031 11.92919 3.406330 0.304079 -0.356109
4.67576 13.56045 16.07048 -0.278344 -0.327738 -0.054547
2.13739 15.33341 9.62077 -1.918888 5.223309 1.194375
8.74556 10.80320 4.57641 0.640454 -3.544234 1.454271
8.65116 2.41996 3.15152 -0.834026 -3.057492 -0.244185
7.56105 14.93517 6.50076 1.714863 -1.953949 1.169943
11.90898 0.96068 1.27566 0.794955 0.071821 -0.627204
12.56738 6.83728 4.66382 -8.971568 5.439273 -3.057466
13.56186 7.36923 10.09143 1.348724 -0.989026 -0.681788
13.63992 9.58396 11.43251 -2.998513 0.528982 0.062987
2.01917 3.93626 15.49858 -0.704648 0.785625 0.222018
0.81125 8.56593 10.60593 0.802458 -0.033152 1.385889
8.29818 4.36786 7.21951 2.751759 -3.650705 -1.333229
6.30693 10.14346 16.65782 -2.321819 -3.864658 -1.226738
8.18230 16.17563 2.73228 -0.185205 -1.046713 -3.050206
7.96879 0.00719 4.90169 -0.839107 2.010579 2.035457
4.05737 7.05799 9.69413 -1.557126 -0.300891 -0.186347
1.29810 3.16397 11.80651 1.978174 -0.902007 -1.022916
7.42529 6.80768 13.34695 1.851347 -0.283543 1.099919
4.86338 9.23844 5.08447 -1.271599 -0.183646 0.975022
2.02892 9.37246 1.26780 -1.676826 -1.697529 0.544318
15.50985 6.31511 7.96705 0.369273 -1.056421 0.362399
1.59241 7.89384 7.67056 -0.875109 -1.193428 -0.326295
1.02032 10.76986 8.69772 -0.885817 0.856194 -1.017214
2.84056 13.68902 9.03312 2.802298 -6.858048 -3.259867
7.43280 10.75193 2.64631 -1.599891 -1.671202 -2.999644
7.04453 11.96759 0.19183 2.586358 5.457735 2.284778
9.76696 12.84060 4.73312 4.254446 5.936143 0.640386
8.09599 15.12468 16.16751 1.383015 -0.901287 0.604786
15.14386 13.10809 2.19546 0.443002 0.461460 -0.797794
5.33300 9.80937 9.85002 -0.299268 1.055854 0.762495
7.00748 12.79296 13.81703 -0.815125 -1.932933 -0.292663
12.12052 14.72974 2.61112 -0.674376 2.130438 0.795345
11.72531 1.30125 7.69702 0.724697 0.066338 -1.227359
0.10125 4.74197 13.15607 -3.142160 1.707464 1.764571
14.17413 6.67874 4.84155 13.985373 -0.690050 1.524813
15.29690 10.50414 12.57924 -0.006409 0.760092 4.280226
12.78477 8.35930 16.47289 0.529606 0.521331 -0.031279
11.62072 12.89735 0.35606 0.232610 0.238844 0.549328
3.29415 5.42391 2.15066 0.486731 0.162339 -0.602547
1.68916 12.45971 2.12354 1.517437 -0.589062 -0.258853
4.61902 2.41703 16.82159 -0.128181 -0.158527 0.171251
2.22591 5.59758 3.50417 -0.393630 0.208751 0.534198
0.22421 11.67817 1.10732 0.171056 -1.201409 -1.259584
5.57962 3.01928 15.46367 0.153985 0.250216 -0.268129
6.10422 8.98294 4.67060 0.370278 0.323141 -0.597237
2.28971 10.09117 0.17185 -0.265652 0.897190 -0.083413
15.01366 7.45030 8.51311 0.427705 0.397989 -0.779508
2.43806 8.88909 7.40379 0.854005 -0.166722 0.077960
2.00177 10.46062 9.57543 0.505999 0.992183 -0.404439
3.97569 12.98542 9.14785 1.078726 -1.626378 -0.631047
6.92873 11.98352 2.88448 -0.557404 -0.107753 0.110360
7.27928 12.53625 1.36203 1.122213 2.553350 0.292833
8.50762 13.23835 4.53732 -0.240120 -0.057810 0.334870
6.99556 15.71601 15.68730 -0.348038 -0.844991 -0.442035
14.42243 12.31340 2.97035 -1.057780 0.107023 0.442341
5.90014 10.03874 8.65717 0.916835 -0.123649 -0.038852
6.90486 13.95167 13.16411 0.293947 0.602868 0.415157
11.94313 13.48501 3.05607 0.660143 -0.380739 -0.064530
10.64318 1.05949 8.43883 0.013788 -0.090140 0.888673
0.35944 5.83846 12.43282 -0.571207 0.393627 -0.227048
13.52147 5.52891 5.09999 3.883401 -2.764391 2.078029
16.00426 10.25469 11.48718 0.489325 -0.546896 0.254650
11.48041 8.12476 16.37126 -0.725946 -0.632291 0.609077
11.71586 11.56216 0.28763 0.413329 -0.352456 -0.760512
6.98257 4.06837 6.74942 -2.263662 0.214507 -0.748265
6.06955 3.76913 8.24751 1.033220 2.393163 0.870635
5.54912 3.08826 6.68095 0.005148 1.910380 -2.823567
16.93209 11.44469 12.74263 0.320142 1.013023 0.520118
1.37905 12.07579 11.98178 0.399461 0.369302 -0.053283
0.07528 11.40563 10.99515 -0.102169 0.422203 -0.523190
5.72692 13.50845 15.74907 -0.682028 0.247822 -0.002519
4.31504 14.59282 16.00937 -0.175117 0.036255 -0.108394
4.60953 13.22418 0.11105 -0.079483 0.048174 0.067589
1.48337 14.57983 9.19372 -2.545433 1.375364 0.573664
2.50923 15.99300 8.83143 0.081656 0.371699 -0.076167
2.98174 14.86060 10.12316 0.325443 2.071064 2.335344
7.85664 10.27595 4.25614 -0.158277 -1.082021 1.441189
8.47942 11.48571 5.35984 -1.165042 -0.997169 0.606366
9.16165 11.38392 3.74275 -0.319935 -1.474711 -0.128439
9.56430 2.40479 3.74889 0.027295 -0.732782 -0.955538
8.81228 1.87620 2.21788 0.766091 -0.182823 0.515595
8.38801 3.45212 2.96744 1.006081 0.116788 0.289329
6.92675 15.51674 7.14283 -1.258099 0.489295 1.224726
7.34827 14.09576 5.83632 -0.513737 -0.862585 -0.053179
6.96475 15.45483 5.75176 -0.491893 0.559392 -0.617090
12.59978 1.13276 2.11428 -0.038472 -0.017482 -0.085235
10.91745 1.28643 1.53921 -0.568532 0.227062 0.188080
11.89969 16.89957 1.02698 -0.068567 -0.262820 -0.171809
13.04768 6.09801 3.99782 -3.696166 -0.426099 -2.670281
12.93454 6.73328 5.69384 -3.482667 0.790396 2.069440
11.48529 6.69425 4.66166 -1.046769 -0.619763 0.259310
14.08786 8.29933 9.95767 0.500759 -0.254525 -0.612345
12.93488 7.42934 10.97842 -0.530089 -0.513809 -0.370924
14.26407 6.55821 10.19968 0.403041 -0.444580 0.330807
13.43598 10.08929 12.39771 -1.275234 -0.335912 -0.861959
13.78439 8.53578 11.60869 0.251756 0.239507 0.950865
14.53476 9.99587 10.99664 -0.881470 -0.104900 -1.620299
2.25830 4.19830 14.46282 -0.563706 -0.248363 0.351735
2.90529 3.57531 16.00901 -0.075057 0.013611 0.052600
1.25517 3.17344 15.51645 -0.719651 -0.007194 -0.171748
1.35608 7.61962 10.58047 -0.241306 -0.203668 0.081316
16.74286 8.37156 10.69830 -0.279585 -0.155132 0.019375
1.01024 9.08579 9.66393 -0.337188 -0.870020 0.441029
7.88851 5.14823 6.54584 -0.809723 -1.498012 -4.053670
7.71533 4.32310 8.14811 -0.766198 -3.263170 1.192071
9.37668 4.56713 7.42542 2.793545 -3.454576 -1.478094
5.69476 11.04798 16.43338 -0.594333 -1.982417 -0.705081
7.35724 10.35495 16.46820 0.277641 -1.714724 -0.660189
5.97010 9.32794 16.02734 -0.262774 -0.568191 -0.410158
8.71998 15.96624 1.80651 0.016351 -0.239937 -0.454667
8.65050 0.02121 3.22084 0.250739 -0.363433 -1.192920
8.23243 15.30557 3.38124 0.450398 -0.342519 -0.301053
9.02501 16.92632 4.67749 0.343188 -0.208878 0.818288
7.42982 16.14689 4.49889 0.023224 0.564274 0.665271
7.82937 0.05805 5.97641 0.156735 0.253704 0.225782
4.83027 6.31221 9.81391 -0.158153 -0.162687 0.382355
4.46326 7.91278 9.15673 -0.345103 -0.197127 0.042515
3.68243 7.35878 10.67682 0.003811 0.092985 0.100702
1.42936 2.09284 11.65193 0.378406 0.047285 -0.020018
1.57165 3.38943 12.84620 0.416600 -0.569505 -0.565274
0.26144 3.43538 11.62399 0.275739 -0.610747 -0.663347
6.56122 6.89690 14.01671 0.598986 -0.069090 -0.255402
7.40151 7.56346 12.55512 1.023818 -0.688933 0.459240
7.43291 5.84013 12.88450 0.161120 -0.567268 -0.103584
-----------------------------------------------------------------------------------
total drift: 0.034329 0.021927 -0.063101
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.8594744754 eV
energy without entropy= -1798.7967144208 energy(sigma->0) = -1798.83855446
d Force = 0.2279755E-01[ 0.228E-01, 0.228E-01] d Energy = 0.2274894E-01 0.486E-04
d Force =-0.7227688E-01[-0.724E-01,-0.722E-01] d Ewald =-0.7227709E-01 0.205E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 64 -------------------------------------------
--------------------------------------------
Iteration 64( 1) number of electron 1312.0000249 magnetization
--------------------------------------------
Iteration 64( 2) number of electron 1312.0000249 magnetization
--------------------------------------------
Iteration 64( 3) number of electron 1312.0000249 magnetization
--------------------------------------------
Iteration 64( 4) number of electron 1312.0000249 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9203778 -503.5189493 -538.6421748 -5.9442958 -3.5111099 40.4633058
in kB -172.4861060 -164.2024518 -175.6564790 -1.9384930 -1.1450073 13.1954796
external PRESSURE = -170.7816789 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.85 kB
total pressure = -167.93 kB
Total+kin. -169.512 -161.463 -172.824 -2.125 -0.960 13.143
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12352 1.34443 16.78414 0.205157 -0.728038 0.043566
4.13929 1.63365 6.54814 -2.338409 -0.979706 -1.497793
1.38121 3.74923 1.97390 -1.237199 -0.293700 -0.753493
4.15946 4.05731 4.13835 0.794188 0.487279 1.248359
1.77557 1.76755 8.61405 0.012320 0.969688 0.079699
4.09257 1.03217 14.66308 -0.983549 -0.755037 -1.361807
2.40348 4.13262 10.64714 0.679400 0.808617 -1.523385
4.58220 3.98343 13.03627 0.236951 -0.092087 -0.457182
1.39551 5.48049 16.38414 -1.157166 1.138649 0.802374
4.99478 5.44684 6.84611 -2.398024 1.268547 -1.052126
0.97978 10.59687 2.66107 -0.667846 -0.151786 2.150302
3.99338 10.73276 3.83791 -1.101197 1.030087 -1.766706
2.62979 6.34458 8.69294 0.750835 -2.259020 -0.140099
3.99771 6.59480 15.27535 -0.734830 0.431693 0.560265
1.40193 9.62074 12.04719 1.066501 -0.697504 1.691824
4.21237 9.19550 13.33817 -0.218574 0.314714 -0.491101
1.24434 13.26406 0.27479 -0.169659 1.156742 -0.985467
4.00737 13.25954 5.88456 -1.346477 -0.476870 -0.249690
1.52833 15.85476 2.12753 -0.348912 0.245043 -0.143473
4.10805 16.17542 4.30122 -0.371300 0.040738 -0.361835
1.48671 12.63323 7.77807 -0.662392 -0.334020 -3.369811
3.62878 12.44516 15.00120 -1.473925 -0.728920 -1.290250
1.20385 16.34108 10.87261 -2.666202 2.418485 2.584595
3.83871 15.29211 12.83220 -0.700619 -0.088736 0.275434
6.88146 1.21159 16.74621 0.786629 -0.824931 0.219444
8.16567 2.78749 6.40915 1.652337 -4.971831 -1.696754
7.01177 3.81373 2.00558 -0.809191 0.412765 -1.125601
10.06060 4.15635 4.24871 0.536157 -0.133388 -0.443357
6.65274 1.48797 8.77123 1.004193 -1.310397 1.472022
9.64507 1.55755 14.56494 0.098585 0.161208 -0.421143
7.19033 3.98440 11.03350 0.139745 -0.604192 0.458257
9.97545 4.17293 12.52945 0.325408 0.322438 0.173253
6.73047 6.66234 0.02233 0.718282 -0.237203 0.578543
9.77717 6.67169 6.79594 2.059197 3.072479 -0.320954
6.05946 9.65057 1.45424 -2.288289 -1.662948 0.428199
10.02323 9.58446 5.20451 0.921881 -0.438357 0.563342
7.09465 6.38487 8.92212 -1.928517 1.736866 1.575363
8.99242 7.03203 14.35450 1.968546 -0.039847 0.719684
6.78074 9.00819 11.19377 2.245942 0.056975 0.560651
9.73868 10.00318 12.45878 0.184866 -0.318737 -0.567840
8.04805 13.04941 15.66442 2.351080 0.890896 -0.744016
10.01638 12.21445 6.75755 0.517146 -0.218310 3.037984
6.37980 16.55805 2.34520 -1.655050 0.353943 -1.288171
7.27967 1.58437 4.11629 -2.029087 0.170062 0.086703
7.09683 13.61862 7.76463 0.349002 -1.855249 1.880288
10.46248 13.16857 13.94331 0.152870 -0.204869 0.170925
6.57590 15.69161 10.38987 0.696216 -0.869984 -0.565296
9.59561 15.92281 12.30504 0.378395 -0.360538 -0.003375
12.48534 1.94900 16.78414 0.798271 1.026232 -1.352972
16.02251 1.43958 6.61871 0.310296 -0.066811 0.279301
12.97472 4.37127 2.17362 -0.659547 -0.488352 -1.647805
15.86401 3.84007 4.27188 1.254082 -0.254956 0.285152
13.43711 1.47301 8.95301 1.424006 0.189121 2.370551
15.24577 1.38212 14.76359 -0.672445 -0.597133 0.051366
12.79723 4.42027 10.67454 -0.607060 0.477461 -0.204223
14.98732 4.45898 13.25735 -2.451483 0.697708 0.169194
13.58543 7.26002 1.11390 0.713303 -0.910533 1.189669
15.95389 6.64560 5.90541 4.259408 0.610181 0.231464
12.95530 8.57619 4.05351 0.160453 4.380283 -2.294625
15.87118 9.80611 4.92707 0.695866 -0.359113 -0.918070
12.47458 7.05172 8.59894 -4.141212 2.329594 2.364811
15.50998 6.68245 15.65505 -0.378993 -0.358434 0.149302
12.18874 9.87431 10.27105 -2.352686 0.405107 -2.897044
16.31037 9.70986 14.27225 2.240922 -1.344412 2.326088
13.00878 13.74318 15.99283 1.347597 0.144187 -1.303850
15.55883 12.87257 6.47719 0.181649 0.589560 -0.082344
14.09851 14.92595 1.84370 0.391879 0.829413 -0.637153
16.05069 15.64142 4.31298 0.062967 -0.247115 -1.054150
12.71616 12.95748 8.67053 -0.788567 0.009036 0.413823
15.96324 12.85971 15.13328 0.184305 -0.346854 0.216100
12.74136 15.72497 10.85485 0.394581 0.522857 0.216314
15.55618 15.38855 12.82068 0.341241 -0.111628 -0.952696
0.33775 16.97259 1.02218 3.862559 0.454167 -0.126246
3.19175 2.99662 5.50876 3.817005 -1.079738 -0.589956
2.26665 2.50952 0.80117 -4.065371 -0.348690 0.851655
4.97427 5.58425 4.98471 -1.450330 -2.727309 2.048927
5.56789 2.97996 3.19224 -1.221543 7.255682 -0.512436
2.81665 0.57602 7.54481 0.180409 4.114988 0.355290
0.40307 2.60255 7.47087 0.039419 -3.914036 0.579438
0.92139 1.10388 10.22146 2.037239 -2.541649 -2.784615
3.98505 2.09340 12.97731 1.357681 1.940040 3.176239
3.04314 3.05614 9.23441 -3.845309 -0.945993 1.416645
4.06614 4.68021 14.77914 3.104727 3.346503 -3.375801
6.49834 4.10848 12.84597 -2.879400 -0.750033 -3.221651
3.80957 4.98084 11.62411 -0.765956 -3.908450 1.419799
2.18748 0.49903 15.28901 1.344517 2.525839 1.927078
16.53389 2.37377 15.99364 0.205768 -3.956844 -0.859293
0.41950 4.96741 0.90820 3.911399 -1.191057 -0.723310
4.82044 12.46765 4.30027 -3.021490 -1.153118 2.249041
4.25135 10.16893 1.98591 3.625773 0.768283 2.682470
2.09062 10.81371 4.21012 1.883769 -0.926231 -3.875228
3.25230 5.10668 7.45349 2.507503 3.296930 0.848423
1.46280 5.48544 9.85483 3.733006 -1.020348 -0.730253
3.09755 7.77816 14.06772 4.658932 -0.002802 1.140315
4.72078 10.70806 14.65219 -3.470257 -0.084296 -2.357679
5.84172 8.25952 12.70211 -3.467427 4.856930 -2.007163
3.28426 9.88818 11.90759 -1.477925 -2.097519 3.567240
2.91092 6.55552 16.80508 -0.215831 -1.723581 -3.871124
0.31188 6.41708 15.15658 -1.769208 -0.555995 4.547727
3.33531 15.05356 5.61035 3.142647 -1.127598 -2.297230
2.44749 14.65540 0.89769 -3.890128 -0.248000 1.299371
5.14286 0.53262 5.29171 -4.355676 -0.995526 1.256525
5.27825 15.27808 3.15428 -0.456163 3.856048 1.072890
2.75202 0.01932 3.16166 0.400852 -3.873573 0.264895
2.36356 12.28155 6.13110 1.965290 2.996950 2.815579
16.84218 13.65084 7.62871 1.072296 -3.329403 -1.805821
3.09676 13.44748 13.37565 2.174809 1.388395 1.674341
4.92131 16.27558 14.17966 -3.689242 1.329954 -1.792926
4.85919 14.87210 11.13727 0.996099 2.157953 1.787809
2.21518 16.42515 12.54344 1.328546 -2.328503 -2.595426
2.05483 11.95478 16.03998 2.231630 3.624565 0.384771
16.70139 14.04136 16.42624 1.634132 -3.953203 -1.210986
6.17094 16.62798 0.52447 1.191732 3.172112 1.960751
9.56767 2.59767 5.25608 -0.749079 2.939918 4.420857
7.90472 2.31141 1.09992 -5.088948 0.372233 -4.309032
10.91118 5.49904 5.58257 -3.823987 -0.957028 0.433826
11.54478 3.33319 3.09738 0.826264 3.610178 0.255964
8.43264 4.95515 3.12048 0.225014 0.186479 0.259160
8.18310 1.43144 7.68783 -3.145256 2.432380 0.109865
5.29454 2.55038 7.90717 -2.216295 -10.129380 3.135004
5.98114 16.75603 8.91200 2.402335 1.411798 2.459514
8.83234 2.86783 13.42486 4.024238 -0.020668 0.468549
7.18152 2.09247 10.55920 -1.136187 2.866409 -2.590594
10.41274 5.74886 13.71946 -2.990456 -0.727325 -1.068703
11.66963 3.31704 11.87506 -1.205998 3.754585 -0.901660
8.97432 4.70977 11.02002 -2.116548 -2.613079 2.861787
8.15328 0.51864 15.38301 0.556035 3.931023 0.896980
6.13566 4.84213 0.50428 2.489855 2.206245 1.331372
8.96082 7.96760 5.66784 3.739759 0.324403 1.346861
6.46118 7.75538 1.65133 -0.203699 1.237300 -3.397729
10.80303 10.47113 6.67636 -2.692081 1.694393 -2.245472
11.26732 9.37708 3.69386 1.120835 -1.142773 3.782069
8.48551 5.58314 7.81449 1.926521 15.652232 7.804246
5.79312 7.01077 7.71954 1.583883 -3.649497 0.023531
6.14634 4.99772 9.86758 4.185282 -0.085332 1.212879
9.69495 8.95250 14.20696 -0.917474 -1.370585 -2.552622
7.89415 7.69808 10.21243 -3.549840 -0.153907 -0.656942
10.88763 11.70058 12.64620 -2.837519 -0.326887 2.367091
10.60020 9.00692 11.05474 0.993378 3.913405 1.711658
7.91963 10.46567 11.86545 1.468585 -3.939325 -0.079130
8.62617 6.65771 16.34196 -2.936510 0.815887 -1.833845
5.69596 7.36117 15.60983 -2.097329 -3.092321 2.225017
6.70842 2.66659 5.42710 4.289302 -2.595499 -1.695627
5.95290 1.15902 3.01340 3.066984 -6.476907 -0.779769
8.21440 12.02776 7.52294 1.078924 3.273831 -0.832128
5.12613 13.11482 7.61384 1.527955 0.614358 -2.600414
9.08493 14.32466 13.26513 4.344513 1.394524 -1.127520
7.57164 14.23583 9.60566 -3.134216 1.645678 -1.708100
10.64608 0.23823 13.46312 -4.021445 0.188092 0.019725
10.75507 15.37692 10.78965 1.596304 1.725461 3.116679
7.80169 16.73483 11.66738 0.806980 -3.548489 -1.229423
9.77438 12.42906 15.47222 -2.087431 2.132744 -3.029734
14.91082 2.59543 5.48946 3.805221 0.310794 -0.270260
13.57786 3.44202 0.49847 -3.141275 -0.829800 1.854277
16.95331 5.11149 5.28371 -3.622876 -0.024305 -0.953795
0.10253 2.79793 3.13603 -0.193690 3.896395 0.013599
14.55318 4.96548 3.27987 -0.709914 -4.024118 -1.072821
14.97032 0.54508 8.07059 -0.819241 3.718839 -1.423896
13.04342 0.66403 10.66566 0.499056 -2.352571 -2.965121
14.62042 2.52182 13.26131 2.071981 1.734425 2.973878
13.78016 3.38673 9.23942 -2.209140 -1.819777 2.372047
14.32458 5.37160 14.80470 3.301195 0.841673 -1.144311
14.17028 5.35097 11.70700 -1.131021 -4.210340 1.328173
13.60198 0.73543 15.68663 1.414571 3.950234 0.055565
10.82491 2.62769 15.85852 0.696241 -3.243717 -1.174603
12.24359 6.00216 1.66142 4.140701 -0.843626 0.524760
16.88632 8.34550 5.73999 -4.051682 0.327267 -1.715369
14.02673 8.51619 2.48022 -3.294803 -2.521207 0.619113
16.58832 11.56930 5.45217 -3.727724 -0.963590 1.438788
16.25896 9.74068 3.08867 2.531502 1.898257 3.235590
13.95660 9.61010 5.33295 1.525299 -1.447124 -3.254518
10.73526 7.61788 8.16361 -0.463042 -3.561345 -3.677928
11.62364 5.77805 9.82064 3.129888 -2.694216 -0.027672
15.02041 8.53995 15.24338 4.068890 -1.113121 -1.495733
12.60506 9.01791 8.59066 -0.830221 0.909044 3.125246
16.92766 11.19805 15.33935 -3.842811 0.301212 -2.403937
0.84382 8.80282 13.65623 -2.184583 3.271977 -1.356855
15.21318 6.41567 0.52183 -2.757643 2.508279 -2.300721
14.83863 14.34272 5.32052 3.520580 -0.602659 0.619614
13.96718 15.20389 16.91490 -1.552915 -2.780284 1.313252
16.95644 0.05488 5.49099 -3.513156 0.034252 0.077678
0.48664 14.73690 3.40371 -0.422291 4.120401 -0.509871
14.99853 16.36251 2.84107 0.299352 -3.484150 1.005264
14.04872 11.93116 7.52229 0.580871 3.697687 0.086302
11.17315 13.55060 7.62227 0.758817 -3.931334 0.204285
11.94802 11.85395 10.14873 2.167211 -1.211371 -3.084840
16.20229 13.57667 13.32656 -1.765803 2.199191 2.848649
13.63722 14.61759 9.42397 -3.524490 -1.048406 1.177540
16.27460 16.78455 14.08966 -3.395781 0.459780 -1.017295
16.35015 15.64406 11.05724 1.874351 0.711521 3.546524
13.54032 15.31758 12.64333 2.484037 0.969195 -3.224654
14.17220 12.38965 15.48044 1.825856 3.637499 0.006664
12.03249 14.28465 14.40023 -1.337434 -3.108365 2.045604
2.77632 4.86916 2.92045 -0.124176 -2.526128 0.397932
0.64291 12.32653 1.86317 0.588356 0.720296 -0.177231
5.25448 2.12042 15.97903 0.499318 -2.314921 -0.441353
6.01925 3.94483 7.17520 -2.665513 5.443914 -0.369264
0.60469 11.31033 11.92919 3.415861 0.302953 -0.360972
4.67571 13.56043 16.07040 -0.273465 -0.323893 -0.052172
2.13738 15.33346 9.62079 -1.917747 5.231309 1.200203
8.74560 10.80313 4.57645 0.644048 -3.546093 1.445337
8.65120 2.41990 3.15145 -0.831440 -3.057888 -0.244162
7.56106 14.93513 6.50074 1.717142 -1.958606 1.162915
11.90902 0.96068 1.27565 0.804761 0.071282 -0.627938
12.56727 6.83720 4.66377 -8.952400 5.437880 -3.058058
13.56187 7.36922 10.09149 1.339503 -0.990954 -0.681333
13.63992 9.58393 11.43248 -3.006009 0.537847 0.070802
2.01917 3.93623 15.49850 -0.704485 0.790681 0.221518
0.81120 8.56594 10.60596 0.804682 -0.034205 1.381812
8.29823 4.36785 7.21952 2.757178 -3.642514 -1.332314
6.30696 10.14339 16.65781 -2.327257 -3.856269 -1.226553
8.18230 16.17570 2.73228 -0.186500 -1.047363 -3.053221
7.96880 0.00707 4.90176 -0.844990 2.012378 2.031545
4.05741 7.05795 9.69419 -1.561433 -0.298077 -0.187464
1.29819 3.16403 11.80645 1.979848 -0.905492 -1.017971
7.42522 6.80762 13.34697 1.849968 -0.272685 1.103301
4.86345 9.23845 5.08441 -1.275075 -0.182918 0.976331
2.02896 9.37243 1.26788 -1.677268 -1.696903 0.543997
15.50983 6.31508 7.96706 0.366436 -1.051350 0.365224
1.59242 7.89384 7.67055 -0.875813 -1.194261 -0.326029
1.02030 10.76984 8.69770 -0.881780 0.855467 -1.013540
2.84062 13.68901 9.03310 2.810357 -6.866520 -3.259851
7.43281 10.75196 2.64632 -1.601946 -1.667189 -2.998042
7.04453 11.96760 0.19181 2.583365 5.453074 2.280697
9.76697 12.84060 4.73315 4.255386 5.935414 0.641987
8.09597 15.12472 16.16751 1.382669 -0.901814 0.604914
15.14383 13.10809 2.19538 0.448947 0.463569 -0.801883
5.33295 9.80935 9.85004 -0.298912 1.055269 0.761916
7.00753 12.79294 13.81706 -0.815315 -1.936239 -0.291501
12.12049 14.72976 2.61108 -0.670450 2.134706 0.795417
11.72531 1.30131 7.69701 0.725267 0.066996 -1.227515
0.10124 4.74202 13.15609 -3.143480 1.706645 1.763753
14.17417 6.67872 4.84156 13.968310 -0.694201 1.518196
15.29695 10.50415 12.57926 -0.009404 0.761692 4.285410
12.78478 8.35926 16.47290 0.533893 0.522359 -0.030412
11.62077 12.89737 0.35605 0.235597 0.239003 0.548044
3.29386 5.42407 2.15070 0.488999 0.163098 -0.604637
1.68926 12.45969 2.12342 1.519456 -0.589026 -0.258022
4.61903 2.41692 16.82177 -0.126107 -0.159148 0.167956
2.22587 5.59747 3.50406 -0.395118 0.210158 0.536463
0.22472 11.67796 1.10737 0.169924 -1.201957 -1.261171
5.57953 3.01921 15.46365 0.154309 0.251529 -0.268391
6.10410 8.98293 4.67048 0.374107 0.322380 -0.598619
2.28952 10.09127 0.17197 -0.265423 0.896923 -0.083928
15.01370 7.45055 8.51326 0.429938 0.392600 -0.781994
2.43806 8.88904 7.40383 0.854810 -0.165563 0.077714
2.00207 10.46072 9.57543 0.501557 0.992768 -0.407944
3.97577 12.98526 9.14769 1.074305 -1.627747 -0.633181
6.92871 11.98379 2.88437 -0.555045 -0.112093 0.109170
7.27921 12.53623 1.36180 1.122964 2.555322 0.297057
8.50769 13.23830 4.53727 -0.241691 -0.057532 0.335182
6.99544 15.71578 15.68730 -0.348421 -0.844466 -0.442039
14.42269 12.31340 2.97013 -1.061250 0.103569 0.446035
5.90002 10.03878 8.65713 0.916512 -0.123819 -0.038030
6.90449 13.95139 13.16399 0.293647 0.606063 0.414098
11.94315 13.48507 3.05600 0.660310 -0.382570 -0.065356
10.64324 1.05918 8.43870 0.012633 -0.090568 0.889860
0.35915 5.83852 12.43280 -0.571100 0.393418 -0.226785
13.52154 5.52894 5.10016 3.881415 -2.764665 2.076650
16.00426 10.25479 11.48741 0.492118 -0.548409 0.249588
11.48066 8.12452 16.37110 -0.730864 -0.633217 0.608882
11.71608 11.56221 0.28752 0.412731 -0.353447 -0.761767
6.98249 4.06829 6.74918 -2.261917 0.215846 -0.747369
6.06918 3.76931 8.24744 1.033422 2.392623 0.870797
5.54915 3.08841 6.68078 0.005098 1.911948 -2.820133
16.93266 11.44485 12.74253 0.311144 1.014053 0.530201
1.37917 12.07575 11.98166 0.399964 0.368758 -0.053620
0.07526 11.40581 10.99540 -0.104554 0.422308 -0.527844
5.72709 13.50851 15.74907 -0.687827 0.248467 -0.001559
4.31489 14.59292 16.00964 -0.173474 0.032386 -0.108759
4.60955 13.22401 0.11098 -0.079447 0.048562 0.066206
1.48346 14.57993 9.19368 -2.544698 1.376047 0.574077
2.50934 15.99321 8.83150 0.080225 0.369197 -0.073906
2.98176 14.86091 10.12343 0.319495 2.072128 2.330241
7.85663 10.27605 4.25632 -0.159322 -1.083029 1.439506
8.47946 11.48554 5.35957 -1.166335 -0.991170 0.613635
9.16172 11.38409 3.74284 -0.321071 -1.477604 -0.126909
9.56433 2.40468 3.74900 0.025554 -0.734238 -0.956708
8.81229 1.87592 2.21780 0.765674 -0.179420 0.518853
8.38837 3.45223 2.96776 1.002911 0.116400 0.286069
6.92687 15.51658 7.14266 -1.262176 0.493139 1.229294
7.34832 14.09554 5.83641 -0.512970 -0.860083 -0.051837
6.96469 15.45481 5.75169 -0.490116 0.557535 -0.615742
12.60000 1.13274 2.11432 -0.041520 -0.018101 -0.088799
10.91769 1.28659 1.53897 -0.575602 0.229050 0.190679
11.89971 16.89956 1.02694 -0.068624 -0.262614 -0.171389
13.04770 6.09780 3.99771 -3.696751 -0.425206 -2.667626
12.93436 6.73351 5.69395 -3.479359 0.787819 2.070518
11.48511 6.69425 4.66180 -1.048922 -0.620332 0.261326
14.08775 8.29913 9.95775 0.504477 -0.247768 -0.613281
12.93475 7.42936 10.97840 -0.529665 -0.513327 -0.371315
14.26384 6.55822 10.19979 0.406934 -0.448615 0.330940
13.43577 10.08938 12.39789 -1.272669 -0.339161 -0.868937
13.78463 8.53604 11.60882 0.251720 0.231148 0.951385
14.53457 9.99586 10.99672 -0.875803 -0.101617 -1.622364
2.25823 4.19848 14.46276 -0.563266 -0.249083 0.352738
2.90516 3.57542 16.00908 -0.072430 0.012571 0.052737
1.25528 3.17349 15.51640 -0.722490 -0.010000 -0.171903
1.35619 7.61968 10.58009 -0.242238 -0.202993 0.083265
16.74284 8.37143 10.69819 -0.280031 -0.155183 0.019411
1.01032 9.08571 9.66387 -0.338229 -0.869286 0.442685
7.88829 5.14818 6.54558 -0.806023 -1.500624 -4.047365
7.71521 4.32263 8.14808 -0.762291 -3.259046 1.189670
9.37716 4.56711 7.42521 2.782332 -3.452595 -1.478688
5.69437 11.04801 16.43315 -0.586540 -1.989431 -0.701961
7.35721 10.35493 16.46800 0.277215 -1.714474 -0.660185
5.96997 9.32776 16.02763 -0.262543 -0.568745 -0.411172
8.72004 15.96631 1.80654 0.015811 -0.240190 -0.454353
8.65069 0.02112 3.22075 0.250963 -0.361014 -1.190489
8.23238 15.30566 3.38116 0.450767 -0.344308 -0.299733
9.02491 16.92627 4.67770 0.346431 -0.209821 0.816532
7.42965 16.14686 4.49884 0.024540 0.565536 0.665998
7.82924 0.05802 5.97636 0.156221 0.253540 0.228964
4.83025 6.31230 9.81392 -0.154846 -0.166424 0.382935
4.46323 7.91258 9.15649 -0.345017 -0.195981 0.043953
3.68234 7.35866 10.67687 0.004745 0.093848 0.099817
1.42930 2.09281 11.65209 0.378423 0.049391 -0.021262
1.57204 3.38920 12.84623 0.413764 -0.567997 -0.568603
0.26160 3.43554 11.62398 0.275258 -0.610683 -0.662583
6.56122 6.89694 14.01697 0.600836 -0.068420 -0.259150
7.40186 7.56318 12.55478 1.021704 -0.689529 0.462267
7.43282 5.84032 12.88462 0.161003 -0.576898 -0.106854
-----------------------------------------------------------------------------------
total drift: 0.036084 0.023146 -0.067408
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.8826066520 eV
energy without entropy= -1798.8212355206 energy(sigma->0) = -1798.86214961
d Force = 0.2315500E-01[ 0.231E-01, 0.232E-01] d Energy = 0.2313218E-01 0.228E-04
d Force =-0.7149509E-01[-0.716E-01,-0.714E-01] d Ewald =-0.7149491E-01-0.176E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 65 -------------------------------------------
--------------------------------------------
Iteration 65( 1) number of electron 1312.0000248 magnetization
--------------------------------------------
Iteration 65( 2) number of electron 1312.0000248 magnetization
--------------------------------------------
Iteration 65( 3) number of electron 1312.0000248 magnetization
--------------------------------------------
Iteration 65( 4) number of electron 1312.0000248 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9059844 -503.5280033 -538.6497095 -5.9334109 -3.5050417 40.4449157
in kB -172.4814122 -164.2054044 -175.6589361 -1.9349433 -1.1430284 13.1894824
external PRESSURE = -170.7819176 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.85 kB
total pressure = -167.93 kB
Total+kin. -169.503 -161.459 -172.823 -2.124 -0.957 13.138
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12353 1.34437 16.78416 0.204348 -0.727414 0.043566
4.13926 1.63364 6.54815 -2.337279 -0.978915 -1.496985
1.38118 3.74920 1.97390 -1.236568 -0.293680 -0.752476
4.15944 4.05731 4.13831 0.795626 0.487078 1.248877
1.77557 1.76756 8.61410 0.012137 0.969848 0.079145
4.09252 1.03216 14.66309 -0.982942 -0.754956 -1.361997
2.40348 4.13258 10.64714 0.680497 0.810659 -1.524905
4.58214 3.98344 13.03622 0.237559 -0.091439 -0.457126
1.39552 5.48048 16.38418 -1.157047 1.138055 0.801179
4.99481 5.44681 6.84607 -2.399607 1.270415 -1.052191
0.97977 10.59689 2.66106 -0.668378 -0.151534 2.151621
3.99340 10.73277 3.83792 -1.101982 1.029856 -1.766977
2.62981 6.34463 8.69295 0.751258 -2.260752 -0.139737
3.99773 6.59483 15.27535 -0.735459 0.430529 0.559143
1.40187 9.62072 12.04715 1.068151 -0.697184 1.692201
4.21238 9.19547 13.33820 -0.218568 0.315082 -0.493273
1.24431 13.26405 0.27478 -0.171126 1.158161 -0.987529
4.00741 13.25953 5.88453 -1.347284 -0.476669 -0.248767
1.52830 15.85476 2.12750 -0.350114 0.244206 -0.141889
4.10797 16.17540 4.30122 -0.370898 0.041519 -0.362228
1.48674 12.63323 7.77803 -0.664431 -0.333421 -3.368883
3.62883 12.44519 15.00120 -1.474530 -0.730433 -1.291716
1.20388 16.34107 10.87261 -2.667790 2.418683 2.585606
3.83865 15.29216 12.83223 -0.699961 -0.089578 0.275057
6.88141 1.21160 16.74622 0.787861 -0.825692 0.218982
8.16566 2.78747 6.40911 1.653783 -4.970908 -1.695071
7.01178 3.81370 2.00556 -0.807511 0.411938 -1.124157
10.06056 4.15635 4.24869 0.537214 -0.133063 -0.443298
6.65269 1.48796 8.77127 1.004014 -1.309221 1.470808
9.64504 1.55758 14.56493 0.099171 0.160772 -0.420145
7.19032 3.98441 11.03351 0.139188 -0.604051 0.458392
9.97549 4.17293 12.52944 0.324697 0.322697 0.173641
6.73047 6.66235 0.02233 0.717765 -0.238441 0.578165
9.77716 6.67172 6.79594 2.057602 3.069638 -0.320158
6.05945 9.65056 1.45427 -2.286806 -1.661390 0.427238
10.02321 9.58446 5.20457 0.922918 -0.438486 0.562726
7.09465 6.38488 8.92218 -1.928517 1.735610 1.574006
8.99236 7.03202 14.35453 1.969566 -0.038787 0.718692
6.78074 9.00818 11.19376 2.245110 0.058395 0.561155
9.73871 10.00314 12.45873 0.185057 -0.316187 -0.567388
8.04805 13.04940 15.66447 2.355428 0.891578 -0.746504
10.01637 12.21447 6.75764 0.516290 -0.217548 3.035410
6.37978 16.55804 2.34520 -1.652869 0.354528 -1.288330
7.27969 1.58439 4.11630 -2.028256 0.167645 0.086404
7.09680 13.61856 7.76464 0.349002 -1.855074 1.880419
10.46251 13.16861 13.94326 0.156378 -0.204445 0.175867
6.57593 15.69166 10.38987 0.696305 -0.870207 -0.564012
9.59558 15.92277 12.30506 0.378662 -0.362380 -0.001281
12.48533 1.94900 16.78412 0.797877 1.023500 -1.350678
16.02254 1.43956 6.61869 0.310668 -0.067961 0.278166
12.97469 4.37125 2.17360 -0.659885 -0.489967 -1.647957
15.86400 3.84007 4.27190 1.253999 -0.255516 0.285859
13.43714 1.47299 8.95297 1.423612 0.188957 2.370118
15.24577 1.38212 14.76355 -0.673912 -0.597781 0.052171
12.79723 4.42032 10.67453 -0.607395 0.477263 -0.204772
14.98731 4.45896 13.25736 -2.450833 0.697460 0.169475
13.58549 7.26005 1.11392 0.712320 -0.909991 1.188968
15.95391 6.64565 5.90544 4.259423 0.609942 0.231729
12.95532 8.57622 4.05358 0.160206 4.378580 -2.295519
15.87123 9.80607 4.92709 0.695181 -0.358125 -0.918412
12.47453 7.05176 8.59892 -4.140371 2.330571 2.367041
15.51001 6.68246 15.65501 -0.379375 -0.357967 0.149531
12.18874 9.87432 10.27104 -2.352539 0.403465 -2.896093
16.31041 9.70985 14.27222 2.240563 -1.342029 2.325552
13.00879 13.74317 15.99281 1.342526 0.142305 -1.296324
15.55883 12.87254 6.47717 0.181076 0.592253 -0.084088
14.09854 14.92594 1.84368 0.382456 0.828814 -0.636055
16.05071 15.64140 4.31303 0.058159 -0.246656 -1.058429
12.71612 12.95749 8.67057 -0.787301 0.008812 0.413083
15.96321 12.85970 15.13326 0.179225 -0.347258 0.218370
12.74138 15.72495 10.85484 0.394381 0.522643 0.217724
15.55618 15.38856 12.82069 0.341333 -0.112402 -0.952089
0.33774 16.97259 1.02222 3.863514 0.454463 -0.127023
3.19178 2.99667 5.50880 3.816772 -1.080344 -0.589965
2.26659 2.50951 0.80112 -4.065343 -0.349270 0.851464
4.97427 5.58418 4.98472 -1.450456 -2.726865 2.048017
5.56783 2.97999 3.19228 -1.222571 7.254562 -0.511438
2.81666 0.57602 7.54480 0.180751 4.115034 0.355383
0.40308 2.60250 7.47093 0.039516 -3.914107 0.579505
0.92134 1.10386 10.22147 2.037976 -2.542661 -2.784081
3.98505 2.09339 12.97732 1.357301 1.939911 3.176329
3.04314 3.05613 9.23443 -3.845518 -0.946513 1.416571
4.06613 4.68031 14.77915 3.104462 3.346450 -3.375437
6.49830 4.10848 12.84596 -2.879392 -0.750118 -3.221780
3.80952 4.98086 11.62414 -0.765739 -3.909149 1.419887
2.18750 0.49900 15.28898 1.344794 2.525745 1.927190
16.53397 2.37377 15.99360 0.206062 -3.957131 -0.858988
0.41953 4.96742 0.90822 3.911278 -1.191237 -0.723131
4.82043 12.46769 4.30031 -3.021377 -1.153173 2.248983
4.25129 10.16898 1.98595 3.626180 0.768421 2.682728
2.09062 10.81372 4.21010 1.884256 -0.926149 -3.874921
3.25227 5.10670 7.45348 2.508041 3.296777 0.848308
1.46280 5.48546 9.85486 3.732342 -1.020821 -0.729981
3.09758 7.77818 14.06770 4.659116 -0.002896 1.140860
4.72080 10.70812 14.65224 -3.470741 -0.083724 -2.357313
5.84168 8.25959 12.70204 -3.465757 4.855035 -2.005808
3.28427 9.88821 11.90758 -1.478343 -2.097654 3.567286
2.91091 6.55547 16.80503 -0.215818 -1.723097 -3.870604
0.31190 6.41708 15.15666 -1.769459 -0.555884 4.547149
3.33534 15.05361 5.61034 3.142833 -1.127780 -2.297721
2.44753 14.65533 0.89770 -3.890240 -0.247532 1.299395
5.14283 0.53270 5.29171 -4.356139 -0.995862 1.256742
5.27827 15.27810 3.15423 -0.456843 3.855338 1.073140
2.75205 0.01926 3.16157 0.401098 -3.873283 0.265336
2.36352 12.28156 6.13111 1.966110 2.997015 2.815437
16.84215 13.65080 7.62872 1.072806 -3.329475 -1.805502
3.09675 13.44752 13.37565 2.174633 1.389013 1.674164
4.92133 16.27565 14.17962 -3.690139 1.329832 -1.792780
4.85922 14.87210 11.13733 0.995403 2.158421 1.787182
2.21517 16.42514 12.54340 1.328823 -2.328539 -2.595506
2.05484 11.95476 16.04001 2.231670 3.624401 0.385164
16.70143 14.04133 16.42624 1.636313 -3.952611 -1.210430
6.17096 16.62802 0.52441 1.190919 3.172000 1.960996
9.56762 2.59766 5.25615 -0.749541 2.939446 4.420019
7.90472 2.31144 1.09987 -5.088764 0.372040 -4.308573
10.91117 5.49904 5.58251 -3.823690 -0.956635 0.435045
11.54477 3.33318 3.09737 0.826966 3.610818 0.255248
8.43265 4.95515 3.12052 0.225326 0.185612 0.259051
8.18312 1.43148 7.68790 -3.145880 2.432223 0.109665
5.29456 2.55033 7.90719 -2.214990 -10.129918 3.133822
5.98117 16.75615 8.91196 2.402105 1.410808 2.460207
8.83231 2.86786 13.42490 4.024314 -0.020741 0.468135
7.18150 2.09248 10.55921 -1.136476 2.866236 -2.591063
10.41275 5.74888 13.71946 -2.990305 -0.727904 -1.068927
11.66966 3.31705 11.87507 -1.206018 3.754612 -0.901741
8.97432 4.70974 11.01998 -2.116436 -2.613145 2.862142
8.15332 0.51867 15.38301 0.555869 3.931014 0.896463
6.13567 4.84211 0.50430 2.489581 2.207137 1.330319
8.96076 7.96755 5.66784 3.740056 0.325114 1.346784
6.46119 7.75540 1.65134 -0.203500 1.237108 -3.397171
10.80303 10.47114 6.67631 -2.691949 1.693937 -2.244902
11.26730 9.37708 3.69379 1.120118 -1.143399 3.783153
8.48543 5.58313 7.81452 1.922962 15.642332 7.801624
5.79311 7.01072 7.71956 1.584419 -3.649252 0.023720
6.14628 4.99774 9.86762 4.186296 -0.085473 1.212648
9.69495 8.95247 14.20701 -0.917851 -1.371844 -2.552164
7.89416 7.69810 10.21245 -3.549709 -0.154895 -0.657576
10.88768 11.70059 12.64621 -2.837738 -0.328239 2.365126
10.60018 9.00693 11.05471 0.993805 3.912937 1.711083
7.91961 10.46564 11.86539 1.468505 -3.939783 -0.079217
8.62622 6.65768 16.34192 -2.936614 0.816162 -1.833290
5.69597 7.36115 15.60978 -2.097233 -3.092046 2.225869
6.70846 2.66661 5.42713 4.288306 -2.596262 -1.696531
5.95296 1.15893 3.01334 3.065772 -6.474456 -0.779365
8.21445 12.02768 7.52289 1.079084 3.274209 -0.831526
5.12610 13.11482 7.61383 1.527718 0.614039 -2.600013
9.08493 14.32474 13.26514 4.342753 1.396104 -1.129278
7.57165 14.23579 9.60576 -3.134222 1.646233 -1.708715
10.64609 0.23825 13.46308 -4.021667 0.188447 0.019473
10.75508 15.37686 10.78974 1.596458 1.725880 3.115166
7.80167 16.73480 11.66738 0.806609 -3.548082 -1.230210
9.77432 12.42910 15.47217 -2.090139 2.132173 -3.029515
14.91088 2.59540 5.48945 3.805512 0.311442 -0.269810
13.57784 3.44196 0.49842 -3.140589 -0.827911 1.854520
16.95331 5.11145 5.28374 -3.623386 -0.023901 -0.953996
0.10263 2.79787 3.13611 -0.193691 3.896725 0.012605
14.55317 4.96540 3.27984 -0.709862 -4.023659 -1.072512
14.97032 0.54503 8.07054 -0.819322 3.719281 -1.423147
13.04341 0.66400 10.66564 0.499223 -2.352569 -2.965120
14.62043 2.52184 13.26141 2.072027 1.734465 2.973092
13.78009 3.38676 9.23935 -2.208549 -1.820055 2.372330
14.32463 5.37159 14.80475 3.301072 0.841699 -1.144716
14.17031 5.35101 11.70699 -1.131236 -4.211004 1.328598
13.60189 0.73551 15.68663 1.416159 3.950528 0.054225
10.82493 2.62768 15.85857 0.695385 -3.242936 -1.175755
12.24357 6.00219 1.66146 4.140599 -0.843547 0.524512
16.88630 8.34545 5.74000 -4.051447 0.327562 -1.715340
14.02669 8.51629 2.48025 -3.294048 -2.522009 0.618944
16.58827 11.56937 5.45216 -3.727203 -0.964762 1.439348
16.25892 9.74069 3.08872 2.532267 1.897769 3.235783
13.95663 9.61005 5.33297 1.525135 -1.447405 -3.254319
10.73522 7.61786 8.16363 -0.462381 -3.561174 -3.678123
11.62364 5.77800 9.82064 3.130068 -2.694077 -0.027722
15.02046 8.53997 15.24339 4.068907 -1.113827 -1.495799
12.60506 9.01791 8.59064 -0.830092 0.909309 3.124878
16.92763 11.19806 15.33937 -3.841416 0.300002 -2.404399
0.84385 8.80281 13.65621 -2.184753 3.271621 -1.356721
15.21313 6.41567 0.52178 -2.756897 2.508304 -2.299931
14.83863 14.34269 5.32052 3.521995 -0.603740 0.621497
13.96716 15.20386 16.91501 -1.549615 -2.778674 1.310997
16.95643 0.05490 5.49099 -3.511991 0.034732 0.078773
0.48663 14.73696 3.40374 -0.419724 4.119867 -0.510427
14.99856 16.36244 2.84103 0.303797 -3.482613 1.007577
14.04866 11.93120 7.52231 0.580610 3.697142 0.087093
11.17314 13.55058 7.62224 0.758113 -3.931942 0.205249
11.94810 11.85399 10.14878 2.167081 -1.211043 -3.085513
16.20230 13.57671 13.32659 -1.765060 2.199923 2.846771
13.63716 14.61757 9.42394 -3.524618 -1.048595 1.177745
16.27455 16.78457 14.08960 -3.395430 0.460187 -1.017232
16.35012 15.64413 11.05722 1.875021 0.711358 3.546027
13.54032 15.31764 12.64328 2.483687 0.968918 -3.225060
14.17218 12.38966 15.48046 1.830730 3.635673 0.003778
12.03246 14.28465 14.40023 -1.339010 -3.106886 2.040261
2.77638 4.86914 2.92047 -0.125944 -2.528787 0.397567
0.64302 12.32656 1.86317 0.587472 0.719779 -0.176464
5.25449 2.12039 15.97904 0.496110 -2.315387 -0.437933
6.01928 3.94497 7.17515 -2.667932 5.440081 -0.370977
0.60476 11.31034 11.92919 3.425730 0.302285 -0.365772
4.67566 13.56042 16.07031 -0.268961 -0.319901 -0.049900
2.13736 15.33351 9.62081 -1.910348 5.226848 1.194973
8.74563 10.80306 4.57649 0.647226 -3.548775 1.437042
8.65124 2.41984 3.15138 -0.828933 -3.058908 -0.244107
7.56107 14.93509 6.50071 1.719291 -1.963433 1.155820
11.90905 0.96069 1.27564 0.814564 0.070737 -0.628552
12.56716 6.83712 4.66373 -8.943933 5.434994 -3.056840
13.56188 7.36920 10.09155 1.330384 -0.993162 -0.680749
13.63991 9.58390 11.43245 -3.015372 0.547174 0.077856
2.01917 3.93620 15.49843 -0.704303 0.795664 0.221054
0.81114 8.56595 10.60598 0.806784 -0.035106 1.377654
8.29828 4.36785 7.21953 2.762658 -3.634466 -1.331211
6.30699 10.14333 16.65780 -2.333303 -3.848692 -1.226959
8.18230 16.17577 2.73229 -0.187701 -1.048251 -3.056027
7.96880 0.00695 4.90183 -0.850769 2.013743 2.027801
4.05746 7.05791 9.69425 -1.565803 -0.295022 -0.188657
1.29827 3.16408 11.80639 1.981228 -0.907460 -1.012762
7.42515 6.80755 13.34699 1.848617 -0.261901 1.106507
4.86351 9.23845 5.08436 -1.278938 -0.181989 0.978071
2.02900 9.37240 1.26796 -1.677820 -1.696114 0.543838
15.50980 6.31505 7.96707 0.363747 -1.045846 0.367356
1.59242 7.89384 7.67055 -0.876545 -1.195052 -0.325649
1.02028 10.76982 8.69767 -0.876573 0.855339 -1.009484
2.84068 13.68900 9.03308 2.806714 -6.855877 -3.256201
7.43281 10.75198 2.64633 -1.604624 -1.663010 -2.996436
7.04454 11.96762 0.19178 2.580279 5.449761 2.276492
9.76698 12.84059 4.73318 4.256495 5.935479 0.643905
8.09595 15.12476 16.16751 1.382135 -0.902347 0.604911
15.14381 13.10809 2.19530 0.455059 0.465712 -0.805844
5.33290 9.80933 9.85006 -0.298665 1.055203 0.761028
7.00758 12.79291 13.81710 -0.815623 -1.939342 -0.290597
12.12047 14.72977 2.61104 -0.666749 2.139050 0.796173
11.72531 1.30136 7.69700 0.726289 0.067560 -1.227954
0.10124 4.74207 13.15612 -3.142249 1.704616 1.763171
14.17421 6.67870 4.84158 13.960794 -0.693646 1.517378
15.29701 10.50415 12.57927 -0.010752 0.762683 4.292327
12.78480 8.35922 16.47291 0.538840 0.522784 -0.029642
11.62082 12.89739 0.35604 0.238505 0.239683 0.546602
3.29356 5.42423 2.15073 0.491343 0.164000 -0.606869
1.68936 12.45967 2.12330 1.521635 -0.588927 -0.257083
4.61903 2.41681 16.82195 -0.124153 -0.159751 0.164788
2.22583 5.59736 3.50396 -0.396776 0.211679 0.538884
0.22522 11.67776 1.10741 0.168707 -1.202678 -1.262967
5.57943 3.01915 15.46363 0.154688 0.253008 -0.268794
6.10397 8.98291 4.67037 0.377968 0.321588 -0.600003
2.28932 10.09138 0.17208 -0.265211 0.896694 -0.084466
15.01374 7.45079 8.51341 0.432138 0.387288 -0.784317
2.43806 8.88898 7.40387 0.855570 -0.164394 0.077444
2.00238 10.46082 9.57543 0.497088 0.993402 -0.411387
3.97586 12.98510 9.14754 1.074370 -1.625041 -0.631690
6.92870 11.98406 2.88426 -0.552839 -0.116304 0.107952
7.27913 12.53622 1.36157 1.123733 2.557546 0.301553
8.50775 13.23826 4.53722 -0.243107 -0.057298 0.335492
6.99533 15.71556 15.68729 -0.348886 -0.843901 -0.442106
14.42295 12.31340 2.96990 -1.064701 0.100039 0.449810
5.89990 10.03882 8.65709 0.916089 -0.123968 -0.037112
6.90412 13.95112 13.16386 0.293331 0.609090 0.413028
11.94318 13.48512 3.05592 0.660420 -0.384266 -0.066197
10.64330 1.05886 8.43856 0.011474 -0.091031 0.891011
0.35887 5.83858 12.43279 -0.570717 0.393836 -0.227262
13.52161 5.52897 5.10033 3.880382 -2.763023 2.076390
16.00426 10.25490 11.48764 0.494785 -0.549735 0.244940
11.48091 8.12428 16.37093 -0.735793 -0.634198 0.608622
11.71631 11.56227 0.28742 0.412270 -0.354422 -0.762983
6.98240 4.06820 6.74894 -2.260009 0.217245 -0.746525
6.06881 3.76949 8.24738 1.033588 2.392054 0.871039
5.54917 3.08855 6.68062 0.004954 1.913353 -2.816695
16.93323 11.44501 12.74244 0.302640 1.015083 0.539742
1.37930 12.07571 11.98155 0.400678 0.368244 -0.054195
0.07525 11.40599 10.99564 -0.106995 0.422508 -0.532519
5.72727 13.50858 15.74907 -0.693577 0.249116 -0.000631
4.31473 14.59303 16.00990 -0.171948 0.028596 -0.109164
4.60958 13.22385 0.11091 -0.079467 0.048943 0.064825
1.48354 14.58003 9.19364 -2.547198 1.373236 0.572040
2.50944 15.99342 8.83158 0.079067 0.367075 -0.072453
2.98178 14.86123 10.12370 0.321276 2.068028 2.328300
7.85662 10.27615 4.25651 -0.160535 -1.084501 1.438028
8.47951 11.48537 5.35931 -1.167869 -0.984625 0.621665
9.16179 11.38426 3.74293 -0.321864 -1.480153 -0.126017
9.56436 2.40457 3.74911 0.024079 -0.735631 -0.957718
8.81229 1.87564 2.21772 0.765316 -0.176296 0.521799
8.38873 3.45234 2.96809 0.999715 0.116753 0.282841
6.92698 15.51643 7.14250 -1.266250 0.497258 1.234024
7.34836 14.09532 5.83650 -0.512115 -0.857761 -0.050738
6.96464 15.45478 5.75161 -0.488659 0.555678 -0.614451
12.60023 1.13273 2.11436 -0.045126 -0.018839 -0.092884
10.91793 1.28676 1.53873 -0.581796 0.230765 0.193140
11.89972 16.89956 1.02689 -0.068656 -0.261522 -0.170783
13.04771 6.09758 3.99761 -3.697288 -0.422030 -2.663272
12.93417 6.73373 5.69406 -3.478231 0.787159 2.065933
11.48493 6.69424 4.66195 -1.047403 -0.620145 0.260558
14.08763 8.29893 9.95783 0.508368 -0.240698 -0.614269
12.93462 7.42939 10.97838 -0.529215 -0.512897 -0.371424
14.26361 6.55823 10.19990 0.411032 -0.452723 0.331150
13.43556 10.08948 12.39806 -1.270083 -0.342834 -0.876844
13.78488 8.53630 11.60894 0.251697 0.222630 0.951931
14.53437 9.99585 10.99680 -0.870281 -0.098285 -1.624308
2.25816 4.19865 14.46270 -0.562824 -0.249739 0.353487
2.90504 3.57554 16.00915 -0.069666 0.011433 0.052962
1.25538 3.17354 15.51635 -0.725490 -0.012967 -0.172074
1.35630 7.61974 10.57970 -0.243332 -0.202095 0.085163
16.74281 8.37130 10.69809 -0.280165 -0.155186 0.019391
1.01041 9.08564 9.66380 -0.339277 -0.868642 0.444487
7.88807 5.14812 6.54531 -0.802334 -1.503189 -4.041043
7.71509 4.32215 8.14804 -0.758352 -3.254891 1.187320
9.37765 4.56708 7.42500 2.771005 -3.450610 -1.479217
5.69398 11.04804 16.43291 -0.579138 -1.995857 -0.698996
7.35719 10.35491 16.46779 0.277119 -1.714247 -0.660377
5.96985 9.32759 16.02792 -0.262590 -0.569786 -0.412434
8.72011 15.96639 1.80657 0.015191 -0.240443 -0.453869
8.65088 0.02103 3.22066 0.251095 -0.358701 -1.188060
8.23233 15.30574 3.38107 0.451142 -0.345909 -0.298549
9.02481 16.92621 4.67791 0.349970 -0.210824 0.814814
7.42947 16.14683 4.49879 0.025830 0.566798 0.666768
7.82911 0.05800 5.97632 0.155695 0.253414 0.232247
4.83023 6.31240 9.81394 -0.151738 -0.170009 0.383471
4.46321 7.91239 9.15624 -0.345049 -0.195102 0.045510
3.68224 7.35854 10.67693 0.005741 0.094634 0.098669
1.42924 2.09277 11.65225 0.377863 0.050195 -0.022396
1.57242 3.38897 12.84626 0.411467 -0.566500 -0.570846
0.26175 3.43569 11.62397 0.273223 -0.610294 -0.662257
6.56122 6.89697 14.01724 0.602583 -0.067753 -0.262813
7.40222 7.56291 12.55445 1.019616 -0.690045 0.465157
7.43274 5.84051 12.88474 0.160856 -0.586638 -0.110226
-----------------------------------------------------------------------------------
total drift: 0.036699 0.024981 -0.068699
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.9061728409 eV
energy without entropy= -1798.8458477433 energy(sigma->0) = -1798.88606448
d Force = 0.2351157E-01[ 0.235E-01, 0.236E-01] d Energy = 0.2356619E-01-0.546E-04
d Force =-0.7071550E-01[-0.708E-01,-0.706E-01] d Ewald =-0.7071501E-01-0.486E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 66 -------------------------------------------
--------------------------------------------
Iteration 66( 1) number of electron 1312.0000247 magnetization
--------------------------------------------
Iteration 66( 2) number of electron 1312.0000247 magnetization
--------------------------------------------
Iteration 66( 3) number of electron 1312.0000247 magnetization
--------------------------------------------
Iteration 66( 4) number of electron 1312.0000247 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9078671 -503.5273330 -538.6927366 -5.9292303 -3.5007006 40.4142643
in kB -172.4820261 -164.2051858 -175.6729677 -1.9335800 -1.1416127 13.1794867
external PRESSURE = -170.7867266 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.86 kB
total pressure = -167.93 kB
Total+kin. -169.499 -161.451 -172.834 -2.124 -0.955 13.129
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12354 1.34430 16.78417 0.203936 -0.726289 0.043586
4.13923 1.63364 6.54817 -2.336025 -0.978254 -1.496263
1.38114 3.74917 1.97390 -1.235819 -0.293570 -0.751773
4.15942 4.05732 4.13828 0.796560 0.487398 1.249576
1.77557 1.76756 8.61415 0.011176 0.969390 0.079347
4.09247 1.03216 14.66311 -0.982727 -0.755082 -1.361798
2.40348 4.13253 10.64713 0.681412 0.812366 -1.526405
4.58208 3.98346 13.03617 0.238214 -0.091016 -0.456688
1.39554 5.48046 16.38422 -1.157146 1.137280 0.800354
4.99484 5.44678 6.84603 -2.400638 1.272063 -1.053197
0.97976 10.59691 2.66106 -0.667607 -0.151316 2.152772
3.99343 10.73279 3.83793 -1.102379 1.029366 -1.767528
2.62983 6.34468 8.69295 0.751118 -2.262556 -0.139872
3.99774 6.59486 15.27534 -0.735648 0.429313 0.559001
1.40182 9.62069 12.04711 1.068920 -0.696895 1.692982
4.21239 9.19544 13.33823 -0.218987 0.315252 -0.494453
1.24428 13.26404 0.27477 -0.171284 1.158422 -0.987358
4.00745 13.25952 5.88450 -1.347687 -0.477110 -0.248826
1.52827 15.85476 2.12747 -0.349366 0.244230 -0.141760
4.10789 16.17537 4.30121 -0.370553 0.041830 -0.362172
1.48676 12.63323 7.77800 -0.661103 -0.333391 -3.367186
3.62888 12.44522 15.00121 -1.475894 -0.731446 -1.292639
1.20391 16.34106 10.87260 -2.668789 2.419620 2.582858
3.83859 15.29222 12.83225 -0.699642 -0.089786 0.274581
6.88135 1.21162 16.74624 0.788338 -0.825999 0.218500
8.16566 2.78746 6.40907 1.654917 -4.970134 -1.692122
7.01178 3.81367 2.00553 -0.806001 0.411603 -1.122815
10.06052 4.15635 4.24867 0.537246 -0.132604 -0.442922
6.65263 1.48795 8.77131 1.004357 -1.308254 1.469296
9.64500 1.55762 14.56493 0.098634 0.159571 -0.420923
7.19031 3.98442 11.03352 0.139049 -0.604610 0.458168
9.97553 4.17293 12.52943 0.324920 0.322792 0.173006
6.73047 6.66235 0.02233 0.718253 -0.237802 0.579169
9.77715 6.67176 6.79593 2.055121 3.068382 -0.319618
6.05943 9.65055 1.45430 -2.285823 -1.660785 0.426901
10.02319 9.58445 5.20462 0.923791 -0.438992 0.560942
7.09466 6.38488 8.92225 -1.928300 1.733288 1.571692
8.99231 7.03200 14.35456 1.970085 -0.038620 0.719709
6.78074 9.00817 11.19374 2.244856 0.058601 0.562029
9.73873 10.00310 12.45868 0.185209 -0.315995 -0.566554
8.04805 13.04939 15.66452 2.356459 0.892279 -0.746662
10.01637 12.21449 6.75773 0.515746 -0.218025 3.033203
6.37976 16.55804 2.34520 -1.652961 0.355169 -1.288388
7.27971 1.58441 4.11631 -2.028115 0.166279 0.086171
7.09678 13.61849 7.76465 0.348221 -1.854195 1.879776
10.46255 13.16865 13.94320 0.155726 -0.204498 0.176741
6.57597 15.69170 10.38986 0.696815 -0.869978 -0.563093
9.59555 15.92274 12.30508 0.379474 -0.362548 -0.001934
12.48533 1.94900 16.78409 0.799325 1.023979 -1.351748
16.02258 1.43954 6.61866 0.310100 -0.068163 0.279269
12.97466 4.37123 2.17358 -0.659959 -0.488278 -1.647501
15.86399 3.84006 4.27192 1.253912 -0.256303 0.285668
13.43716 1.47297 8.95293 1.422670 0.188727 2.370330
15.24577 1.38211 14.76351 -0.673420 -0.597018 0.051579
12.79722 4.42036 10.67453 -0.607486 0.476112 -0.205995
14.98730 4.45894 13.25736 -2.451602 0.697018 0.169673
13.58554 7.26007 1.11394 0.711409 -0.909563 1.188398
15.95393 6.64570 5.90547 4.260670 0.611112 0.234415
12.95533 8.57625 4.05364 0.157138 4.379266 -2.298487
15.87127 9.80602 4.92711 0.694334 -0.357977 -0.919338
12.47447 7.05179 8.59890 -4.139472 2.330955 2.369404
15.51003 6.68247 15.65498 -0.380059 -0.357602 0.150546
12.18874 9.87433 10.27103 -2.351403 0.402396 -2.896175
16.31045 9.70984 14.27219 2.239680 -1.341122 2.324789
13.00879 13.74315 15.99279 1.342116 0.141866 -1.296905
15.55884 12.87251 6.47716 0.181680 0.592211 -0.083310
14.09857 14.92592 1.84365 0.383080 0.828973 -0.637007
16.05074 15.64139 4.31307 0.059384 -0.246523 -1.058239
12.71608 12.95750 8.67060 -0.786055 0.009590 0.413617
15.96318 12.85968 15.13325 0.180159 -0.347421 0.218307
12.74140 15.72494 10.85483 0.393988 0.523770 0.218209
15.55619 15.38857 12.82071 0.340756 -0.111954 -0.953251
0.33773 16.97259 1.02226 3.863673 0.454132 -0.127217
3.19181 2.99673 5.50883 3.816491 -1.080755 -0.589959
2.26654 2.50950 0.80106 -4.064929 -0.349731 0.851274
4.97427 5.58410 4.98473 -1.450658 -2.726525 2.047416
5.56776 2.98002 3.19233 -1.221614 7.252398 -0.511747
2.81667 0.57602 7.54478 0.180934 4.115315 0.355205
0.40309 2.60244 7.47100 0.039772 -3.913545 0.579130
0.92130 1.10384 10.22147 2.038353 -2.540554 -2.784333
3.98505 2.09338 12.97733 1.357061 1.940102 3.176224
3.04314 3.05612 9.23445 -3.845383 -0.946277 1.416558
4.06613 4.68040 14.77916 3.104252 3.346273 -3.375149
6.49826 4.10848 12.84595 -2.879265 -0.749987 -3.221601
3.80948 4.98089 11.62418 -0.765516 -3.909450 1.419815
2.18753 0.49897 15.28894 1.345205 2.525725 1.927179
16.53406 2.37377 15.99357 0.205788 -3.957403 -0.858721
0.41956 4.96743 0.90823 3.910920 -1.191274 -0.722893
4.82042 12.46774 4.30035 -3.021193 -1.152613 2.249336
4.25123 10.16903 1.98600 3.626222 0.768337 2.682602
2.09063 10.81374 4.21009 1.883884 -0.926241 -3.874684
3.25225 5.10673 7.45346 2.508252 3.296718 0.848536
1.46281 5.48548 9.85489 3.732733 -1.021131 -0.730047
3.09760 7.77821 14.06768 4.659358 -0.002706 1.141008
4.72083 10.70818 14.65229 -3.471085 -0.083386 -2.357429
5.84164 8.25967 12.70197 -3.463903 4.853561 -2.005098
3.28427 9.88823 11.90757 -1.478485 -2.098213 3.567575
2.91090 6.55542 16.80498 -0.215570 -1.722507 -3.870059
0.31192 6.41707 15.15673 -1.769650 -0.556047 4.545666
3.33537 15.05367 5.61034 3.142294 -1.127597 -2.297956
2.44757 14.65525 0.89770 -3.890750 -0.246845 1.299273
5.14279 0.53279 5.29170 -4.355711 -0.995695 1.256877
5.27829 15.27812 3.15419 -0.456350 3.855230 1.072857
2.75208 0.01921 3.16148 0.400664 -3.873056 0.265574
2.36348 12.28156 6.13112 1.966183 2.997071 2.814416
16.84213 13.65077 7.62872 1.071955 -3.329470 -1.806220
3.09673 13.44755 13.37565 2.174779 1.389029 1.674242
4.92136 16.27572 14.17958 -3.690672 1.329755 -1.792476
4.85924 14.87210 11.13739 0.995452 2.158534 1.787202
2.21516 16.42512 12.54336 1.329504 -2.328351 -2.594359
2.05486 11.95474 16.04003 2.231739 3.624514 0.385198
16.70147 14.04131 16.42625 1.635964 -3.952534 -1.210488
6.17097 16.62807 0.52436 1.190919 3.172086 1.961636
9.56757 2.59765 5.25622 -0.748928 2.939608 4.417522
7.90472 2.31146 1.09981 -5.088398 0.372544 -4.307615
10.91116 5.49904 5.58245 -3.823305 -0.956560 0.432682
11.54475 3.33318 3.09735 0.826230 3.610309 0.255500
8.43267 4.95515 3.12055 0.226000 0.185492 0.259612
8.18315 1.43153 7.68798 -3.146228 2.432282 0.108491
5.29458 2.55028 7.90720 -2.213847 -10.129857 3.132395
5.98120 16.75627 8.91192 2.401864 1.410036 2.460698
8.83228 2.86789 13.42494 4.024658 -0.020734 0.468530
7.18149 2.09248 10.55923 -1.136918 2.866374 -2.591037
10.41276 5.74891 13.71946 -2.990220 -0.728307 -1.068993
11.66969 3.31706 11.87507 -1.206354 3.754984 -0.901095
8.97431 4.70971 11.01995 -2.116478 -2.612578 2.862562
8.15336 0.51870 15.38300 0.556016 3.931067 0.896446
6.13567 4.84209 0.50431 2.490040 2.206367 1.330752
8.96069 7.96751 5.66785 3.740521 0.324910 1.347890
6.46121 7.75543 1.65134 -0.204167 1.236627 -3.397529
10.80302 10.47116 6.67627 -2.691654 1.693887 -2.243640
11.26729 9.37709 3.69372 1.120815 -1.143079 3.785019
8.48534 5.58313 7.81455 1.920282 15.632102 7.798186
5.79309 7.01068 7.71958 1.584824 -3.648481 0.024165
6.14621 4.99776 9.86767 4.186896 -0.085223 1.212456
9.69494 8.95244 14.20706 -0.918108 -1.372125 -2.553288
7.89417 7.69812 10.21247 -3.549783 -0.154717 -0.657740
10.88773 11.70059 12.64621 -2.837947 -0.328166 2.364628
10.60015 9.00694 11.05467 0.993512 3.912889 1.711291
7.91959 10.46562 11.86532 1.468241 -3.939810 -0.079629
8.62627 6.65765 16.34188 -2.936752 0.815585 -1.834179
5.69597 7.36112 15.60974 -2.097608 -3.091701 2.225833
6.70851 2.66663 5.42717 4.287912 -2.596826 -1.697896
5.95302 1.15885 3.01328 3.065685 -6.471967 -0.778626
8.21450 12.02759 7.52284 1.079312 3.274182 -0.830640
5.12608 13.11482 7.61382 1.529642 0.613907 -2.601077
9.08493 14.32483 13.26514 4.342418 1.395748 -1.129326
7.57166 14.23576 9.60585 -3.134231 1.646148 -1.709221
10.64609 0.23827 13.46305 -4.021905 0.188794 0.020032
10.75509 15.37680 10.78982 1.596108 1.725706 3.115049
7.80165 16.73478 11.66738 0.806170 -3.547907 -1.230298
9.77427 12.42914 15.47212 -2.089858 2.132346 -3.029672
14.91095 2.59537 5.48944 3.805146 0.311642 -0.270104
13.57782 3.44191 0.49838 -3.141012 -0.828204 1.854312
16.95331 5.11141 5.28377 -3.624944 -0.021699 -0.954039
0.10272 2.79782 3.13618 -0.194220 3.897020 0.011968
14.55317 4.96532 3.27982 -0.709864 -4.022936 -1.071578
14.97032 0.54497 8.07049 -0.818735 3.719352 -1.423608
13.04339 0.66398 10.66562 0.499376 -2.352667 -2.965089
14.62045 2.52185 13.26151 2.071824 1.734190 2.972940
13.78002 3.38680 9.23927 -2.207902 -1.819541 2.372693
14.32468 5.37158 14.80479 3.300802 0.841660 -1.145283
14.17034 5.35105 11.70697 -1.131393 -4.211104 1.329126
13.60181 0.73560 15.68663 1.415752 3.950167 0.054764
10.82495 2.62766 15.85863 0.695730 -3.242572 -1.175151
12.24355 6.00221 1.66149 4.141050 -0.844958 0.524515
16.88628 8.34539 5.74001 -4.051341 0.327129 -1.715385
14.02664 8.51638 2.48028 -3.293112 -2.522760 0.619629
16.58822 11.56944 5.45215 -3.727213 -0.965006 1.439630
16.25888 9.74069 3.08876 2.532178 1.897449 3.236174
13.95665 9.60999 5.33299 1.525320 -1.448080 -3.253755
10.73518 7.61785 8.16365 -0.462168 -3.560637 -3.678251
11.62364 5.77795 9.82064 3.129943 -2.693097 -0.027791
15.02051 8.53999 15.24341 4.069194 -1.114071 -1.496284
12.60507 9.01791 8.59062 -0.830031 0.909099 3.124954
16.92760 11.19808 15.33939 -3.841280 0.300078 -2.404480
0.84387 8.80280 13.65619 -2.184697 3.271710 -1.356905
15.21308 6.41568 0.52173 -2.756092 2.508046 -2.299215
14.83863 14.34265 5.32052 3.521771 -0.603331 0.621230
13.96715 15.20384 16.91512 -1.548989 -2.777576 1.311252
16.95642 0.05491 5.49099 -3.512592 0.034390 0.078379
0.48663 14.73702 3.40378 -0.420327 4.119501 -0.510288
14.99859 16.36237 2.84099 0.302671 -3.482120 1.007317
14.04861 11.93125 7.52233 0.580447 3.696689 0.086837
11.17314 13.55057 7.62222 0.757834 -3.932094 0.205220
11.94818 11.85402 10.14883 2.166438 -1.211438 -3.085989
16.20231 13.57675 13.32663 -1.765157 2.199797 2.846749
13.63711 14.61756 9.42390 -3.524540 -1.049192 1.177450
16.27450 16.78460 14.08953 -3.395313 0.460256 -1.016623
16.35009 15.64421 11.05720 1.874845 0.710831 3.547161
13.54031 15.31770 12.64323 2.483844 0.968625 -3.224649
14.17216 12.38967 15.48048 1.830772 3.636139 0.003758
12.03243 14.28465 14.40022 -1.338373 -3.106502 2.040211
2.77644 4.86912 2.92049 -0.127630 -2.531327 0.397153
0.64314 12.32658 1.86317 0.586302 0.720071 -0.175825
5.25451 2.12035 15.97905 0.492939 -2.315533 -0.434449
6.01931 3.94511 7.17509 -2.670089 5.436453 -0.372679
0.60482 11.31036 11.92919 3.435483 0.301278 -0.370244
4.67561 13.56041 16.07022 -0.264239 -0.316147 -0.047579
2.13735 15.33357 9.62083 -1.910334 5.237495 1.203578
8.74567 10.80299 4.57653 0.650518 -3.550891 1.428564
8.65128 2.41979 3.15131 -0.825483 -3.060723 -0.243839
7.56108 14.93505 6.50069 1.721866 -1.968047 1.148434
11.90909 0.96070 1.27563 0.823474 0.068962 -0.627241
12.56705 6.83705 4.66369 -8.927796 5.431754 -3.055424
13.56189 7.36918 10.09161 1.321068 -0.995311 -0.680319
13.63991 9.58386 11.43242 -3.024608 0.556081 0.085358
2.01916 3.93618 15.49836 -0.704099 0.800766 0.220599
0.81109 8.56595 10.60601 0.808930 -0.036512 1.373449
8.29833 4.36784 7.21954 2.768016 -3.626101 -1.330488
6.30702 10.14326 16.65780 -2.339222 -3.839760 -1.226629
8.18230 16.17584 2.73229 -0.187118 -1.049317 -3.058651
7.96880 0.00683 4.90190 -0.856520 2.015141 2.023868
4.05751 7.05787 9.69430 -1.569888 -0.291879 -0.189645
1.29836 3.16413 11.80633 1.983107 -0.908313 -1.006895
7.42508 6.80749 13.34701 1.847494 -0.251028 1.109391
4.86358 9.23846 5.08430 -1.282729 -0.181275 0.979784
2.02904 9.37237 1.26804 -1.678306 -1.695610 0.543750
15.50977 6.31501 7.96708 0.360959 -1.040452 0.369442
1.59242 7.89384 7.67054 -0.877251 -1.196014 -0.325198
1.02025 10.76980 8.69765 -0.872803 0.854538 -1.005881
2.84074 13.68899 9.03306 2.817610 -6.868912 -3.256072
7.43282 10.75201 2.64633 -1.606263 -1.657913 -2.994626
7.04454 11.96764 0.19176 2.577268 5.445308 2.270685
9.76699 12.84058 4.73321 4.258016 5.935638 0.644913
8.09593 15.12480 16.16751 1.382322 -0.902857 0.604823
15.14378 13.10809 2.19522 0.458975 0.469662 -0.809721
5.33285 9.80931 9.85008 -0.297850 1.055197 0.759897
7.00762 12.79289 13.81713 -0.815370 -1.942666 -0.289725
12.12044 14.72979 2.61101 -0.666686 2.140171 0.796243
11.72532 1.30142 7.69699 0.727621 0.068271 -1.229711
0.10123 4.74211 13.15614 -3.139241 1.701800 1.762889
14.17425 6.67869 4.84159 13.947590 -0.696000 1.513627
15.29707 10.50416 12.57929 -0.012292 0.763026 4.298989
12.78481 8.35918 16.47292 0.544007 0.523171 -0.029522
11.62086 12.89742 0.35602 0.237903 0.239942 0.546349
3.29327 5.42439 2.15076 0.493602 0.164853 -0.608957
1.68946 12.45965 2.12318 1.523459 -0.589300 -0.256611
4.61903 2.41670 16.82212 -0.122134 -0.160334 0.161560
2.22579 5.59724 3.50386 -0.398311 0.213140 0.541162
0.22573 11.67756 1.10745 0.168439 -1.203943 -1.264985
5.57933 3.01908 15.46361 0.155122 0.254458 -0.269050
6.10385 8.98290 4.67025 0.381809 0.320887 -0.601489
2.28912 10.09148 0.17220 -0.265032 0.896412 -0.084836
15.01377 7.45103 8.51355 0.434291 0.382029 -0.786790
2.43805 8.88893 7.40391 0.856341 -0.163294 0.077088
2.00269 10.46093 9.57543 0.492505 0.993990 -0.414915
3.97594 12.98494 9.14738 1.068282 -1.627291 -0.634949
6.92868 11.98433 2.88414 -0.551232 -0.120764 0.107184
7.27906 12.53622 1.36134 1.124655 2.559267 0.305972
8.50782 13.23822 4.53717 -0.244358 -0.056956 0.335320
6.99521 15.71534 15.68728 -0.349266 -0.843093 -0.442068
14.42320 12.31340 2.96968 -1.068493 0.096143 0.453908
5.89978 10.03886 8.65704 0.915778 -0.124182 -0.036353
6.90375 13.95085 13.16374 0.293391 0.612122 0.411753
11.94320 13.48518 3.05585 0.659975 -0.385467 -0.065380
10.64336 1.05855 8.43842 0.010466 -0.091488 0.891692
0.35859 5.83864 12.43277 -0.570118 0.394850 -0.228241
13.52169 5.52899 5.10050 3.879133 -2.761886 2.075488
16.00426 10.25500 11.48787 0.497362 -0.550988 0.240262
11.48116 8.12404 16.37077 -0.740317 -0.635339 0.608224
11.71653 11.56232 0.28731 0.412284 -0.354082 -0.762659
6.98231 4.06812 6.74870 -2.258043 0.218713 -0.745786
6.06845 3.76968 8.24732 1.033792 2.391389 0.871326
5.54919 3.08870 6.68044 0.004655 1.914470 -2.813310
16.93380 11.44517 12.74234 0.294008 1.015940 0.549411
1.37943 12.07566 11.98144 0.401335 0.367697 -0.054659
0.07524 11.40618 10.99588 -0.109469 0.422601 -0.537120
5.72744 13.50864 15.74908 -0.699152 0.249690 0.000404
4.31458 14.59313 16.01017 -0.170465 0.024900 -0.109599
4.60961 13.22368 0.11084 -0.079450 0.049257 0.063395
1.48362 14.58013 9.19359 -2.545170 1.374741 0.573167
2.50954 15.99363 8.83165 0.077560 0.364298 -0.069873
2.98181 14.86155 10.12398 0.312975 2.070363 2.321910
7.85661 10.27626 4.25669 -0.161814 -1.085802 1.436247
8.47955 11.48520 5.35904 -1.169412 -0.978208 0.629341
9.16187 11.38443 3.74302 -0.323128 -1.483335 -0.124467
9.56439 2.40446 3.74922 0.022296 -0.737097 -0.958636
8.81230 1.87537 2.21763 0.764760 -0.173058 0.524602
8.38909 3.45245 2.96842 0.996692 0.116530 0.279621
6.92710 15.51628 7.14234 -1.270380 0.501135 1.238740
7.34841 14.09509 5.83659 -0.511673 -0.855441 -0.049420
6.96458 15.45476 5.75153 -0.487149 0.553487 -0.612828
12.60045 1.13271 2.11440 -0.048709 -0.019474 -0.096216
10.91817 1.28692 1.53849 -0.588017 0.232297 0.195925
11.89973 16.89955 1.02685 -0.069019 -0.260545 -0.170474
13.04773 6.09737 3.99750 -3.697825 -0.420040 -2.659656
12.93398 6.73396 5.69417 -3.475969 0.785317 2.064100
11.48475 6.69424 4.66209 -1.048004 -0.620373 0.261371
14.08751 8.29872 9.95791 0.512142 -0.233727 -0.615171
12.93450 7.42941 10.97836 -0.528606 -0.512468 -0.371530
14.26338 6.55824 10.20002 0.414957 -0.456719 0.331449
13.43535 10.08957 12.39824 -1.267253 -0.346590 -0.884602
13.78513 8.53656 11.60907 0.251644 0.214140 0.952570
14.53417 9.99584 10.99688 -0.864787 -0.094925 -1.626159
2.25808 4.19883 14.46264 -0.562423 -0.250420 0.354288
2.90492 3.57566 16.00923 -0.066970 0.010310 0.053213
1.25548 3.17359 15.51630 -0.728409 -0.015842 -0.172223
1.35640 7.61980 10.57932 -0.244471 -0.201326 0.087096
16.74279 8.37117 10.69798 -0.280395 -0.155269 0.019451
1.01050 9.08556 9.66374 -0.340415 -0.868003 0.446231
7.88785 5.14807 6.54504 -0.798578 -1.505946 -4.034422
7.71497 4.32168 8.14801 -0.754332 -3.250853 1.184589
9.37813 4.56705 7.42479 2.759297 -3.448492 -1.479788
5.69359 11.04806 16.43267 -0.571796 -2.002400 -0.695712
7.35716 10.35488 16.46759 0.276344 -1.713919 -0.660256
5.96973 9.32742 16.02820 -0.262469 -0.570639 -0.413702
8.72018 15.96646 1.80660 0.014629 -0.240740 -0.453944
8.65108 0.02094 3.22057 0.251282 -0.356106 -1.185569
8.23228 15.30582 3.38099 0.451403 -0.347622 -0.297407
9.02471 16.92615 4.67813 0.354375 -0.211796 0.813110
7.42930 16.14679 4.49874 0.027215 0.568042 0.667577
7.82898 0.05797 5.97627 0.155299 0.253251 0.235235
4.83021 6.31249 9.81396 -0.148536 -0.173621 0.384042
4.46319 7.91219 9.15600 -0.345123 -0.194328 0.046956
3.68215 7.35842 10.67698 0.006698 0.095402 0.097640
1.42918 2.09274 11.65242 0.376993 0.050784 -0.023643
1.57280 3.38874 12.84630 0.409525 -0.564861 -0.572669
0.26191 3.43584 11.62396 0.270063 -0.609548 -0.662154
6.56122 6.89700 14.01751 0.604358 -0.067055 -0.266304
7.40257 7.56263 12.55411 1.017518 -0.690708 0.467984
7.43266 5.84069 12.88486 0.160689 -0.596253 -0.113578
-----------------------------------------------------------------------------------
total drift: 0.037094 0.026814 -0.068074
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.9300154201 eV
energy without entropy= -1798.8698774468 energy(sigma->0) = -1798.90996943
d Force = 0.2386936E-01[ 0.238E-01, 0.239E-01] d Energy = 0.2384258E-01 0.268E-04
d Force =-0.6993754E-01[-0.700E-01,-0.699E-01] d Ewald =-0.6993829E-01 0.751E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 67 -------------------------------------------
--------------------------------------------
Iteration 67( 1) number of electron 1312.0000247 magnetization
--------------------------------------------
Iteration 67( 2) number of electron 1312.0000247 magnetization
--------------------------------------------
Iteration 67( 3) number of electron 1312.0000247 magnetization
--------------------------------------------
Iteration 67( 4) number of electron 1312.0000247 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9782278 -503.5870364 -538.7291610 -5.9106420 -3.5251469 40.3611253
in kB -172.5049714 -164.2246557 -175.6848461 -1.9275182 -1.1495849 13.1621576
external PRESSURE = -170.8048244 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.86 kB
total pressure = -167.94 kB
Total+kin. -169.517 -161.463 -172.842 -2.120 -0.962 13.113
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12356 1.34424 16.78419 0.203946 -0.725198 0.043267
4.13919 1.63363 6.54818 -2.334543 -0.977943 -1.495576
1.38110 3.74915 1.97390 -1.235049 -0.293548 -0.751503
4.15940 4.05732 4.13824 0.797506 0.487441 1.250074
1.77557 1.76757 8.61420 0.011041 0.968876 0.078608
4.09243 1.03215 14.66312 -0.982536 -0.755306 -1.361396
2.40348 4.13248 10.64713 0.682508 0.813394 -1.527568
4.58201 3.98347 13.03612 0.238901 -0.091015 -0.456057
1.39555 5.48045 16.38427 -1.157440 1.136782 0.799350
4.99486 5.44675 6.84600 -2.401444 1.273641 -1.054112
0.97974 10.59694 2.66105 -0.666481 -0.150876 2.153613
3.99345 10.73280 3.83794 -1.102815 1.029300 -1.768201
2.62986 6.34474 8.69296 0.751029 -2.264173 -0.139952
3.99776 6.59488 15.27533 -0.735814 0.428210 0.559053
1.40176 9.62066 12.04707 1.069892 -0.696923 1.693742
4.21240 9.19540 13.33826 -0.219546 0.315554 -0.495514
1.24425 13.26402 0.27475 -0.170319 1.158057 -0.986153
4.00748 13.25951 5.88448 -1.347543 -0.477113 -0.249733
1.52824 15.85475 2.12744 -0.347471 0.244445 -0.142417
4.10782 16.17535 4.30120 -0.370042 0.041680 -0.362199
1.48679 12.63323 7.77796 -0.664378 -0.332809 -3.368047
3.62894 12.44525 15.00121 -1.477303 -0.732265 -1.293319
1.20394 16.34105 10.87259 -2.671198 2.419644 2.585750
3.83853 15.29228 12.83228 -0.699241 -0.089899 0.274445
6.88130 1.21163 16.74625 0.788613 -0.826236 0.218211
8.16566 2.78744 6.40903 1.656029 -4.969491 -1.689194
7.01178 3.81364 2.00551 -0.804347 0.411242 -1.121788
10.06048 4.15635 4.24865 0.537525 -0.131324 -0.441855
6.65258 1.48794 8.77135 1.004730 -1.307490 1.467830
9.64497 1.55765 14.56492 0.097561 0.158461 -0.421751
7.19030 3.98443 11.03353 0.138929 -0.605302 0.458034
9.97556 4.17292 12.52942 0.325185 0.322846 0.172562
6.73047 6.66236 0.02233 0.718940 -0.237074 0.580319
9.77714 6.67179 6.79593 2.054179 3.067269 -0.318693
6.05941 9.65054 1.45433 -2.285978 -1.660824 0.426991
10.02317 9.58445 5.20467 0.925081 -0.439856 0.559935
7.09467 6.38489 8.92231 -1.927831 1.730918 1.569315
8.99226 7.03198 14.35458 1.970364 -0.039294 0.721190
6.78074 9.00815 11.19373 2.244399 0.058521 0.562798
9.73876 10.00307 12.45864 0.184528 -0.317186 -0.566020
8.04805 13.04938 15.66457 2.355591 0.893513 -0.746665
10.01637 12.21451 6.75782 0.515201 -0.218907 3.032207
6.37974 16.55804 2.34521 -1.653558 0.355409 -1.288647
7.27973 1.58443 4.11632 -2.027916 0.164791 0.086033
7.09675 13.61843 7.76466 0.348155 -1.853972 1.879884
10.46258 13.16870 13.94315 0.152386 -0.205041 0.174720
6.57600 15.69174 10.38985 0.697334 -0.869968 -0.562554
9.59552 15.92271 12.30510 0.380313 -0.361367 -0.003646
12.48533 1.94900 16.78406 0.800945 1.025859 -1.354133
16.02261 1.43952 6.61864 0.309509 -0.067946 0.281008
12.97463 4.37122 2.17356 -0.660084 -0.486237 -1.646871
15.86398 3.84006 4.27194 1.256014 -0.253691 0.287395
13.43718 1.47294 8.95289 1.421906 0.188376 2.370904
15.24577 1.38211 14.76347 -0.672259 -0.595706 0.050608
12.79722 4.42041 10.67452 -0.608253 0.475605 -0.207115
14.98729 4.45892 13.25737 -2.450883 0.697096 0.170222
13.58560 7.26010 1.11396 0.710851 -0.909418 1.188482
15.95395 6.64575 5.90549 4.252041 0.604305 0.222497
12.95534 8.57627 4.05371 0.161656 4.367178 -2.292708
15.87132 9.80598 4.92713 0.692861 -0.358934 -0.919845
12.47441 7.05183 8.59888 -4.134863 2.327682 2.363248
15.51005 6.68248 15.65495 -0.380245 -0.357463 0.151391
12.18874 9.87435 10.27102 -2.352986 0.404628 -2.896675
16.31049 9.70984 14.27216 2.240320 -1.344632 2.327777
13.00880 13.74314 15.99278 1.344877 0.142714 -1.301686
15.55884 12.87248 6.47715 0.182851 0.590937 -0.081087
14.09861 14.92591 1.84362 0.388438 0.829529 -0.637855
16.05076 15.64138 4.31312 0.063274 -0.247076 -1.055714
12.71604 12.95751 8.67064 -0.785129 0.010417 0.414219
15.96314 12.85967 15.13323 0.185021 -0.347052 0.217105
12.74142 15.72492 10.85483 0.393669 0.524737 0.217897
15.55619 15.38858 12.82072 0.340450 -0.110745 -0.954654
0.33772 16.97259 1.02229 3.863156 0.453504 -0.127136
3.19184 2.99678 5.50887 3.816104 -1.080975 -0.589970
2.26648 2.50948 0.80100 -4.064585 -0.350185 0.851131
4.97426 5.58402 4.98473 -1.450960 -2.725964 2.046798
5.56770 2.98005 3.19237 -1.220916 7.250720 -0.511957
2.81669 0.57602 7.54477 0.181150 4.115396 0.355145
0.40309 2.60239 7.47106 0.039943 -3.912938 0.578504
0.92125 1.10382 10.22147 2.039113 -2.541623 -2.783315
3.98505 2.09337 12.97735 1.356822 1.940423 3.175883
3.04314 3.05610 9.23447 -3.845137 -0.945956 1.416415
4.06612 4.68050 14.77916 3.104076 3.346193 -3.375104
6.49822 4.10849 12.84594 -2.879279 -0.749753 -3.221635
3.80943 4.98091 11.62422 -0.765150 -3.909513 1.419585
2.18755 0.49894 15.28891 1.345377 2.525603 1.927104
16.53414 2.37377 15.99353 0.205312 -3.957735 -0.858373
0.41959 4.96744 0.90824 3.910546 -1.191247 -0.722519
4.82041 12.46779 4.30040 -3.021121 -1.152141 2.249922
4.25118 10.16908 1.98604 3.626112 0.768248 2.682459
2.09064 10.81375 4.21007 1.883526 -0.926146 -3.873619
3.25223 5.10675 7.45345 2.508350 3.296743 0.848707
1.46281 5.48550 9.85492 3.732886 -1.021242 -0.730163
3.09763 7.77823 14.06766 4.659714 -0.002352 1.140923
4.72086 10.70824 14.65234 -3.471243 -0.082966 -2.357767
5.84160 8.25974 12.70190 -3.462109 4.852285 -2.004516
3.28428 9.88826 11.90756 -1.478450 -2.098551 3.567501
2.91089 6.55537 16.80493 -0.215209 -1.721939 -3.869653
0.31194 6.41707 15.15680 -1.769698 -0.555702 4.545496
3.33541 15.05373 5.61033 3.141729 -1.127491 -2.297987
2.44761 14.65517 0.89771 -3.891229 -0.246107 1.298957
5.14276 0.53287 5.29170 -4.355377 -0.995432 1.257202
5.27832 15.27814 3.15414 -0.455685 3.855363 1.072702
2.75210 0.01915 3.16140 0.399770 -3.872968 0.265859
2.36345 12.28157 6.13114 1.966079 2.996488 2.814978
16.84210 13.65073 7.62873 1.070942 -3.328991 -1.807071
3.09672 13.44758 13.37565 2.175094 1.389594 1.673579
4.92138 16.27579 14.17953 -3.691295 1.329213 -1.792577
4.85927 14.87210 11.13745 0.994969 2.158524 1.787084
2.21514 16.42510 12.54332 1.330016 -2.328440 -2.594300
2.05488 11.95472 16.04006 2.231409 3.624683 0.384962
16.70152 14.04128 16.42625 1.633650 -3.952648 -1.211166
6.17098 16.62812 0.52431 1.191231 3.171691 1.962122
9.56752 2.59765 5.25630 -0.748155 2.938995 4.415166
7.90472 2.31148 1.09975 -5.088098 0.372954 -4.306667
10.91115 5.49904 5.58239 -3.825934 -0.960190 0.435247
11.54474 3.33318 3.09734 0.826075 3.608951 0.255311
8.43268 4.95515 3.12058 0.226139 0.185132 0.260201
8.18318 1.43157 7.68805 -3.147031 2.432447 0.107378
5.29460 2.55023 7.90722 -2.212820 -10.129925 3.130883
5.98123 16.75639 8.91189 2.401531 1.408857 2.461834
8.83225 2.86792 13.42499 4.024941 -0.020845 0.468968
7.18147 2.09248 10.55924 -1.137481 2.866578 -2.591103
10.41278 5.74893 13.71946 -2.990139 -0.728476 -1.069110
11.66972 3.31707 11.87507 -1.206605 3.755130 -0.900501
8.97431 4.70967 11.01992 -2.116765 -2.611950 2.862930
8.15339 0.51873 15.38300 0.556365 3.930516 0.896487
6.13568 4.84206 0.50432 2.490281 2.205749 1.331161
8.96062 7.96747 5.66786 3.740677 0.324403 1.349243
6.46122 7.75545 1.65135 -0.205046 1.235957 -3.397864
10.80302 10.47117 6.67622 -2.691001 1.693800 -2.242104
11.26727 9.37709 3.69365 1.122136 -1.142091 3.786139
8.48525 5.58313 7.81458 1.917522 15.622593 7.795183
5.79307 7.01064 7.71960 1.584827 -3.647593 0.024640
6.14614 4.99777 9.86771 4.187318 -0.084931 1.212467
9.69494 8.95241 14.20711 -0.918154 -1.371642 -2.554693
7.89417 7.69815 10.21249 -3.550039 -0.154175 -0.657569
10.88779 11.70060 12.64622 -2.837932 -0.326942 2.365489
10.60013 9.00696 11.05464 0.993368 3.913127 1.711992
7.91957 10.46559 11.86526 1.468378 -3.939593 -0.079792
8.62632 6.65762 16.34184 -2.937070 0.815085 -1.835397
5.69598 7.36109 15.60970 -2.098182 -3.091505 2.225717
6.70856 2.66665 5.42720 4.287198 -2.597679 -1.699269
5.95307 1.15876 3.01322 3.065828 -6.469680 -0.777835
8.21455 12.02750 7.52279 1.079286 3.274454 -0.829635
5.12605 13.11483 7.61381 1.528580 0.613412 -2.599268
9.08493 14.32492 13.26514 4.343118 1.394240 -1.128348
7.57167 14.23572 9.60595 -3.134684 1.646303 -1.709150
10.64609 0.23830 13.46301 -4.022108 0.188599 0.020560
10.75510 15.37674 10.78991 1.595501 1.725213 3.115564
7.80163 16.73475 11.66738 0.805589 -3.548075 -1.230240
9.77421 12.42918 15.47207 -2.086524 2.133014 -3.029589
14.91101 2.59533 5.48942 3.804514 0.311159 -0.270559
13.57780 3.44186 0.49834 -3.141909 -0.829646 1.854034
16.95331 5.11138 5.28380 -3.620666 -0.027851 -0.954365
0.10281 2.79776 3.13626 -0.194793 3.896896 0.011436
14.55317 4.96525 3.27980 -0.710131 -4.022573 -1.070833
14.97031 0.54492 8.07044 -0.818041 3.719044 -1.424355
13.04337 0.66396 10.66559 0.499566 -2.352763 -2.965050
14.62047 2.52187 13.26160 2.071445 1.733617 2.972756
13.77996 3.38684 9.23919 -2.207111 -1.818881 2.372825
14.32473 5.37157 14.80483 3.300304 0.841650 -1.145695
14.17037 5.35108 11.70696 -1.131323 -4.210844 1.329454
13.60172 0.73568 15.68663 1.414883 3.949255 0.055918
10.82497 2.62765 15.85868 0.696675 -3.242798 -1.173970
12.24353 6.00224 1.66153 4.141501 -0.846192 0.524057
16.88626 8.34534 5.74001 -4.050850 0.329349 -1.715036
14.02660 8.51648 2.48032 -3.292525 -2.522732 0.618630
16.58817 11.56951 5.45214 -3.727195 -0.964592 1.439621
16.25884 9.74070 3.08880 2.531515 1.897335 3.236407
13.95667 9.60993 5.33301 1.524972 -1.444308 -3.253192
10.73515 7.61784 8.16367 -0.466048 -3.559940 -3.677399
11.62365 5.77790 9.82064 3.129867 -2.693177 -0.025855
15.02055 8.54001 15.24342 4.069194 -1.113883 -1.496742
12.60507 9.01792 8.59060 -0.829268 0.907811 3.125165
16.92757 11.19810 15.33941 -3.842086 0.300749 -2.405198
0.84390 8.80278 13.65616 -2.184792 3.272191 -1.357200
15.21303 6.41568 0.52169 -2.755297 2.507696 -2.298403
14.83863 14.34262 5.32052 3.520827 -0.602018 0.619407
13.96714 15.20382 16.91523 -1.550951 -2.778368 1.313038
16.95642 0.05493 5.49099 -3.513778 0.033704 0.077513
0.48662 14.73707 3.40382 -0.422641 4.119411 -0.509886
14.99863 16.36230 2.84095 0.298532 -3.483339 1.006196
14.04855 11.93129 7.52235 0.580443 3.696381 0.086180
11.17313 13.55055 7.62219 0.757826 -3.931897 0.204910
11.94826 11.85406 10.14889 2.165759 -1.211961 -3.086010
16.20232 13.57679 13.32666 -1.766065 2.198967 2.847663
13.63705 14.61755 9.42386 -3.524258 -1.049547 1.177259
16.27445 16.78463 14.08946 -3.395447 0.459966 -1.015795
16.35006 15.64428 11.05718 1.875518 0.710171 3.546980
13.54030 15.31776 12.64318 2.484105 0.968044 -3.223677
14.17215 12.38967 15.48050 1.827391 3.638080 0.005653
12.03240 14.28465 14.40022 -1.337039 -3.107925 2.044045
2.77649 4.86910 2.92051 -0.129166 -2.533905 0.396813
0.64325 12.32660 1.86317 0.584510 0.720961 -0.175094
5.25452 2.12032 15.97906 0.489922 -2.315771 -0.431166
6.01934 3.94525 7.17503 -2.672457 5.433055 -0.373952
0.60488 11.31037 11.92919 3.444127 0.297887 -0.377265
4.67556 13.56040 16.07013 -0.259324 -0.312579 -0.045664
2.13734 15.33362 9.62085 -1.899744 5.227858 1.192740
8.74571 10.80291 4.57658 0.656677 -3.549717 1.419605
8.65132 2.41973 3.15124 -0.822112 -3.062972 -0.243639
7.56109 14.93501 6.50067 1.724253 -1.972773 1.141035
11.90913 0.96071 1.27562 0.832306 0.065659 -0.624936
12.56694 6.83697 4.66365 -8.950975 5.424107 -3.051658
13.56190 7.36916 10.09167 1.310209 -0.996631 -0.680467
13.63990 9.58383 11.43240 -3.023787 0.562603 0.096138
2.01916 3.93615 15.49828 -0.703716 0.805817 0.220213
0.81104 8.56596 10.60604 0.811138 -0.037641 1.369420
8.29838 4.36783 7.21955 2.773586 -3.618528 -1.329841
6.30705 10.14320 16.65779 -2.345430 -3.829117 -1.224241
8.18230 16.17591 2.73229 -0.185737 -1.050637 -3.060981
7.96880 0.00671 4.90198 -0.862063 2.015895 2.019916
4.05755 7.05783 9.69436 -1.574039 -0.288623 -0.190519
1.29844 3.16418 11.80627 1.984800 -0.910656 -1.002317
7.42501 6.80742 13.34703 1.846292 -0.239949 1.112109
4.86364 9.23847 5.08425 -1.286598 -0.180438 0.981813
2.02908 9.37234 1.26811 -1.678798 -1.695178 0.543650
15.50975 6.31498 7.96710 0.361156 -1.034007 0.371633
1.59242 7.89384 7.67053 -0.877614 -1.196921 -0.324671
1.02023 10.76979 8.69762 -0.867545 0.854122 -1.001589
2.84080 13.68899 9.03304 2.807915 -6.849061 -3.250071
7.43283 10.75204 2.64634 -1.606134 -1.652384 -2.992892
7.04454 11.96766 0.19173 2.573076 5.439052 2.264344
9.76700 12.84058 4.73324 4.259236 5.934133 0.645152
8.09592 15.12484 16.16751 1.383307 -0.903565 0.604973
15.14376 13.10808 2.19514 0.461823 0.474066 -0.813758
5.33280 9.80930 9.85011 -0.297162 1.055442 0.758884
7.00767 12.79287 13.81717 -0.814460 -1.946249 -0.288775
12.12041 14.72980 2.61097 -0.668208 2.139000 0.795561
11.72532 1.30147 7.69698 0.728839 0.068636 -1.231784
0.10123 4.74216 13.15616 -3.138839 1.700690 1.762543
14.17429 6.67867 4.84161 13.965145 -0.684824 1.526173
15.29712 10.50416 12.57931 -0.020402 0.767308 4.295709
12.78482 8.35914 16.47293 0.549132 0.524927 -0.029748
11.62091 12.89744 0.35601 0.235687 0.238997 0.546830
3.29298 5.42456 2.15079 0.495858 0.165700 -0.611013
1.68957 12.45962 2.12306 1.525352 -0.589759 -0.256236
4.61903 2.41658 16.82230 -0.120157 -0.160946 0.158389
2.22575 5.59713 3.50376 -0.399788 0.214612 0.543450
0.22623 11.67735 1.10749 0.168351 -1.205564 -1.267293
5.57924 3.01902 15.46359 0.155564 0.255906 -0.269382
6.10372 8.98289 4.67013 0.385570 0.320180 -0.602884
2.28892 10.09159 0.17232 -0.264796 0.896278 -0.085301
15.01381 7.45128 8.51370 0.436426 0.375976 -0.789002
2.43805 8.88887 7.40395 0.857191 -0.162189 0.076819
2.00300 10.46103 9.57543 0.488063 0.994602 -0.418252
3.97603 12.98478 9.14722 1.070991 -1.622866 -0.631760
6.92865 11.98460 2.88403 -0.550033 -0.125231 0.107049
7.27899 12.53621 1.36112 1.125755 2.560587 0.310253
8.50789 13.23818 4.53712 -0.245900 -0.056179 0.335044
6.99510 15.71511 15.68727 -0.350093 -0.842035 -0.442133
14.42346 12.31340 2.96946 -1.072576 0.092124 0.458142
5.89966 10.03890 8.65700 0.915440 -0.124305 -0.035576
6.90338 13.95058 13.16361 0.293628 0.615149 0.410541
11.94323 13.48523 3.05577 0.659458 -0.386360 -0.063863
10.64343 1.05823 8.43828 0.009513 -0.092033 0.892205
0.35830 5.83869 12.43276 -0.569840 0.395216 -0.228417
13.52177 5.52901 5.10068 3.879901 -2.756839 2.078065
16.00426 10.25510 11.48810 0.500550 -0.552719 0.233875
11.48140 8.12380 16.37061 -0.744707 -0.636378 0.607700
11.71675 11.56237 0.28720 0.412442 -0.353533 -0.761530
6.98222 4.06803 6.74846 -2.255891 0.220225 -0.745053
6.06808 3.76986 8.24725 1.033941 2.390767 0.871504
5.54921 3.08885 6.68027 0.004294 1.915385 -2.809924
16.93437 11.44533 12.74224 0.282930 1.017238 0.562098
1.37956 12.07562 11.98133 0.401774 0.368070 -0.054283
0.07523 11.40636 10.99613 -0.111738 0.422659 -0.542236
5.72762 13.50870 15.74908 -0.704922 0.250295 0.001489
4.31442 14.59324 16.01044 -0.168874 0.020986 -0.110074
4.60963 13.22352 0.11077 -0.079404 0.049589 0.061744
1.48370 14.58023 9.19355 -2.549514 1.369859 0.569753
2.50965 15.99385 8.83173 0.076745 0.362743 -0.069189
2.98183 14.86187 10.12425 0.318734 2.063448 2.321471
7.85661 10.27636 4.25688 -0.166360 -1.087893 1.432605
8.47960 11.48503 5.35878 -1.171847 -0.970590 0.638325
9.16194 11.38459 3.74312 -0.324080 -1.485964 -0.124176
9.56442 2.40435 3.74932 0.020667 -0.738489 -0.959483
8.81231 1.87509 2.21755 0.764154 -0.169934 0.527237
8.38945 3.45256 2.96875 0.993618 0.116501 0.276381
6.92721 15.51613 7.14218 -1.274336 0.505688 1.243796
7.34846 14.09486 5.83668 -0.510842 -0.853438 -0.048663
6.96453 15.45474 5.75145 -0.486339 0.551257 -0.611385
12.60067 1.13269 2.11444 -0.052222 -0.020214 -0.099197
10.91841 1.28708 1.53825 -0.594257 0.233652 0.198855
11.89974 16.89955 1.02681 -0.069538 -0.259771 -0.170277
13.04773 6.09716 3.99738 -3.698505 -0.412179 -2.652451
12.93379 6.73419 5.69428 -3.480178 0.789262 2.048974
11.48457 6.69423 4.66224 -1.037594 -0.617877 0.253334
14.08739 8.29852 9.95798 0.516024 -0.227637 -0.615433
12.93437 7.42943 10.97833 -0.527706 -0.511829 -0.371759
14.26315 6.55825 10.20013 0.418553 -0.460200 0.331798
13.43514 10.08966 12.39841 -1.265068 -0.347616 -0.886836
13.78537 8.53683 11.60919 0.251797 0.205117 0.953226
14.53397 9.99583 10.99695 -0.857590 -0.091393 -1.629679
2.25801 4.19900 14.46257 -0.561980 -0.251120 0.355112
2.90479 3.57577 16.00930 -0.064262 0.009162 0.053460
1.25558 3.17364 15.51625 -0.731260 -0.018691 -0.172370
1.35651 7.61986 10.57894 -0.245518 -0.200555 0.089023
16.74277 8.37104 10.69787 -0.280576 -0.155288 0.019544
1.01058 9.08548 9.66368 -0.341448 -0.867227 0.447893
7.88763 5.14802 6.54477 -0.794898 -1.508558 -4.027926
7.71485 4.32119 8.14797 -0.750288 -3.246751 1.182004
9.37862 4.56701 7.42457 2.747330 -3.446482 -1.480270
5.69320 11.04809 16.43243 -0.565656 -2.008029 -0.692357
7.35714 10.35485 16.46739 0.277613 -1.713346 -0.660353
5.96961 9.32724 16.02849 -0.262237 -0.571944 -0.416113
8.72025 15.96654 1.80663 0.014152 -0.241067 -0.454337
8.65127 0.02085 3.22048 0.251535 -0.353412 -1.183041
8.23222 15.30590 3.38091 0.451644 -0.349360 -0.296180
9.02462 16.92609 4.67834 0.358770 -0.212765 0.811447
7.42913 16.14676 4.49869 0.028704 0.569419 0.668402
7.82884 0.05795 5.97623 0.154895 0.253102 0.238212
4.83019 6.31259 9.81398 -0.145325 -0.177211 0.384633
4.46316 7.91199 9.15575 -0.345206 -0.193495 0.048393
3.68206 7.35830 10.67704 0.007673 0.096212 0.096594
1.42912 2.09271 11.65258 0.376728 0.051762 -0.025044
1.57319 3.38851 12.84633 0.407053 -0.563383 -0.575240
0.26207 3.43599 11.62395 0.268871 -0.609343 -0.661627
6.56122 6.89704 14.01777 0.606134 -0.066333 -0.269778
7.40293 7.56235 12.55378 1.015378 -0.691316 0.470717
7.43257 5.84088 12.88497 0.160555 -0.605852 -0.116932
-----------------------------------------------------------------------------------
total drift: 0.035991 0.025211 -0.066202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.9542128322 eV
energy without entropy= -1798.8930446833 energy(sigma->0) = -1798.93382345
d Force = 0.2422605E-01[ 0.242E-01, 0.243E-01] d Energy = 0.2419741E-01 0.286E-04
d Force =-0.6916205E-01[-0.692E-01,-0.691E-01] d Ewald =-0.6916183E-01-0.213E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 68 -------------------------------------------
--------------------------------------------
Iteration 68( 1) number of electron 1312.0000246 magnetization
--------------------------------------------
Iteration 68( 2) number of electron 1312.0000246 magnetization
--------------------------------------------
Iteration 68( 3) number of electron 1312.0000246 magnetization
--------------------------------------------
Iteration 68( 4) number of electron 1312.0000246 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9966150 -503.5890987 -538.7483258 -5.8968231 -3.5331137 40.3201196
in kB -172.5109677 -164.2253282 -175.6910959 -1.9230117 -1.1521829 13.1487852
external PRESSURE = -170.8091306 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.87 kB
total pressure = -167.94 kB
Total+kin. -169.519 -161.456 -172.845 -2.117 -0.963 13.100
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12357 1.34418 16.78420 0.204044 -0.723916 0.042804
4.13916 1.63363 6.54820 -2.332806 -0.977535 -1.494955
1.38106 3.74912 1.97390 -1.234433 -0.293547 -0.751374
4.15938 4.05733 4.13820 0.798484 0.487361 1.250471
1.77557 1.76757 8.61425 0.010487 0.968272 0.078777
4.09238 1.03214 14.66313 -0.982158 -0.755471 -1.360838
2.40349 4.13244 10.64712 0.683283 0.814391 -1.528465
4.58195 3.98349 13.03607 0.239704 -0.091135 -0.455257
1.39557 5.48043 16.38431 -1.157906 1.136535 0.798220
4.99489 5.44672 6.84596 -2.401979 1.275204 -1.054831
0.97973 10.59696 2.66105 -0.665489 -0.150564 2.154426
3.99347 10.73282 3.83795 -1.103408 1.029326 -1.768961
2.62988 6.34479 8.69297 0.750794 -2.265753 -0.139974
3.99778 6.59491 15.27532 -0.736026 0.427050 0.559104
1.40171 9.62063 12.04703 1.070931 -0.696676 1.694408
4.21241 9.19537 13.33829 -0.220064 0.315777 -0.496722
1.24422 13.26401 0.27474 -0.168822 1.157180 -0.984237
4.00752 13.25950 5.88445 -1.347419 -0.477414 -0.250006
1.52821 15.85475 2.12742 -0.345400 0.244815 -0.143263
4.10774 16.17533 4.30119 -0.369186 0.041495 -0.362379
1.48682 12.63323 7.77792 -0.663255 -0.332704 -3.367239
3.62899 12.44528 15.00122 -1.478874 -0.733172 -1.294208
1.20397 16.34105 10.87259 -2.672229 2.420459 2.585306
3.83847 15.29233 12.83230 -0.698860 -0.089842 0.274280
6.88124 1.21164 16.74626 0.788909 -0.826336 0.217846
8.16566 2.78742 6.40899 1.657021 -4.968715 -1.686510
7.01179 3.81361 2.00549 -0.802411 0.410377 -1.120990
10.06044 4.15636 4.24863 0.537587 -0.130835 -0.441479
6.65253 1.48793 8.77139 1.004931 -1.306742 1.466409
9.64494 1.55769 14.56492 0.096405 0.157927 -0.421956
7.19030 3.98444 11.03354 0.138939 -0.605863 0.458064
9.97560 4.17292 12.52940 0.325282 0.323051 0.172538
6.73047 6.66236 0.02234 0.719621 -0.236520 0.581114
9.77713 6.67183 6.79592 2.051809 3.066167 -0.318469
6.05940 9.65053 1.45436 -2.285344 -1.660259 0.426888
10.02315 9.58445 5.20473 0.925614 -0.439769 0.559303
7.09467 6.38490 8.92238 -1.927215 1.728661 1.567141
8.99220 7.03197 14.35461 1.970766 -0.040657 0.722444
6.78074 9.00814 11.19372 2.243697 0.058337 0.563269
9.73878 10.00303 12.45859 0.183180 -0.319432 -0.566251
8.04805 13.04937 15.66462 2.352275 0.895603 -0.745309
10.01636 12.21453 6.75791 0.514599 -0.219857 3.031112
6.37972 16.55804 2.34521 -1.654225 0.355891 -1.289066
7.27975 1.58445 4.11633 -2.027862 0.163301 0.085578
7.09673 13.61837 7.76467 0.348174 -1.853741 1.879175
10.46261 13.16874 13.94310 0.147726 -0.205941 0.171038
6.57603 15.69179 10.38985 0.697696 -0.870214 -0.562185
9.59550 15.92268 12.30513 0.380866 -0.359055 -0.005544
12.48532 1.94900 16.78403 0.802075 1.028335 -1.356630
16.02265 1.43950 6.61861 0.308885 -0.067261 0.282429
12.97460 4.37120 2.17354 -0.660142 -0.484217 -1.646476
15.86397 3.84005 4.27197 1.256624 -0.252875 0.287479
13.43720 1.47292 8.95285 1.421440 0.188415 2.371441
15.24577 1.38210 14.76343 -0.671289 -0.593844 0.049924
12.79722 4.42046 10.67452 -0.608620 0.474927 -0.207541
14.98728 4.45890 13.25738 -2.449067 0.697779 0.171020
13.58565 7.26012 1.11398 0.710556 -0.909997 1.189315
15.95398 6.64580 5.90552 4.250247 0.603290 0.220491
12.95536 8.57630 4.05378 0.161124 4.363887 -2.292540
15.87137 9.80593 4.92715 0.691776 -0.359284 -0.920603
12.47435 7.05187 8.59886 -4.134113 2.327714 2.364395
15.51007 6.68248 15.65492 -0.380019 -0.357903 0.152019
12.18874 9.87436 10.27101 -2.352217 0.404895 -2.897458
16.31054 9.70983 14.27213 2.239787 -1.345946 2.327061
13.00880 13.74313 15.99276 1.349869 0.145138 -1.308422
15.55885 12.87245 6.47714 0.183824 0.589134 -0.078589
14.09864 14.92589 1.84359 0.395948 0.830590 -0.638290
16.05078 15.64137 4.31317 0.067751 -0.248022 -1.052322
12.71600 12.95752 8.67067 -0.784595 0.010813 0.414261
15.96311 12.85965 15.13322 0.191962 -0.347012 0.215532
12.74144 15.72491 10.85482 0.393447 0.525275 0.217109
15.55620 15.38858 12.82074 0.340450 -0.109008 -0.956496
0.33771 16.97260 1.02233 3.862685 0.452731 -0.126897
3.19188 2.99684 5.50890 3.815705 -1.081114 -0.590027
2.26643 2.50947 0.80094 -4.064166 -0.350557 0.851174
4.97426 5.58395 4.98474 -1.451222 -2.725359 2.046205
5.56763 2.98008 3.19241 -1.220151 7.248549 -0.512160
2.81670 0.57603 7.54476 0.181062 4.115779 0.355004
0.40310 2.60233 7.47112 0.040153 -3.912483 0.578094
0.92120 1.10380 10.22148 2.039407 -2.540609 -2.783778
3.98505 2.09336 12.97736 1.356472 1.940835 3.175375
3.04314 3.05609 9.23450 -3.844955 -0.945639 1.416107
4.06611 4.68060 14.77917 3.103706 3.346079 -3.374814
6.49818 4.10849 12.84593 -2.879117 -0.749473 -3.221621
3.80938 4.98093 11.62425 -0.764897 -3.909423 1.419228
2.18757 0.49891 15.28887 1.345396 2.525478 1.927004
16.53422 2.37377 15.99350 0.204817 -3.957983 -0.858099
0.41962 4.96745 0.90826 3.910190 -1.191319 -0.722083
4.82040 12.46784 4.30044 -3.021207 -1.151913 2.250530
4.25112 10.16913 1.98608 3.626508 0.768081 2.682552
2.09065 10.81376 4.21005 1.883469 -0.926344 -3.873179
3.25220 5.10678 7.45344 2.508488 3.296698 0.848790
1.46282 5.48552 9.85494 3.733198 -1.021445 -0.730448
3.09765 7.77826 14.06763 4.659857 -0.002169 1.140848
4.72088 10.70830 14.65240 -3.471093 -0.082453 -2.357790
5.84156 8.25982 12.70183 -3.460123 4.850739 -2.003781
3.28428 9.88828 11.90755 -1.478516 -2.099171 3.567738
2.91087 6.55532 16.80487 -0.214779 -1.721406 -3.868995
0.31196 6.41707 15.15687 -1.769672 -0.555244 4.545736
3.33544 15.05379 5.61033 3.141109 -1.127322 -2.298161
2.44765 14.65510 0.89772 -3.891964 -0.245370 1.298651
5.14273 0.53296 5.29169 -4.355133 -0.994992 1.257458
5.27834 15.27816 3.15410 -0.455298 3.855476 1.072655
2.75213 0.01910 3.16131 0.398786 -3.872854 0.266166
2.36341 12.28158 6.13115 1.966184 2.996533 2.814698
16.84208 13.65069 7.62873 1.069993 -3.328670 -1.808261
3.09671 13.44762 13.37564 2.175304 1.389731 1.673369
4.92140 16.27585 14.17949 -3.691547 1.328688 -1.792467
4.85929 14.87209 11.13751 0.994994 2.158478 1.787182
2.21513 16.42508 12.54328 1.330310 -2.328225 -2.593458
2.05490 11.95471 16.04008 2.231015 3.625091 0.384853
16.70156 14.04126 16.42626 1.630623 -3.952598 -1.212116
6.17099 16.62816 0.52425 1.191629 3.171545 1.962565
9.56747 2.59764 5.25637 -0.747492 2.939155 4.412948
7.90473 2.31150 1.09969 -5.087942 0.373644 -4.305147
10.91114 5.49903 5.58234 -3.826830 -0.961664 0.434243
11.54473 3.33317 3.09733 0.825277 3.608051 0.255826
8.43270 4.95514 3.12062 0.226546 0.185418 0.261047
8.18321 1.43161 7.68813 -3.147278 2.432666 0.106428
5.29462 2.55017 7.90724 -2.211595 -10.129898 3.129435
5.98126 16.75651 8.91185 2.401153 1.408151 2.462417
8.83222 2.86794 13.42503 4.025247 -0.021017 0.468970
7.18145 2.09249 10.55926 -1.137833 2.866657 -2.591244
10.41279 5.74895 13.71946 -2.990123 -0.728499 -1.069286
11.66975 3.31708 11.87507 -1.206806 3.755341 -0.900429
8.97431 4.70964 11.01988 -2.116962 -2.611412 2.862954
8.15343 0.51876 15.38300 0.556662 3.929888 0.896351
6.13569 4.84204 0.50434 2.490307 2.205065 1.332028
8.96056 7.96742 5.66786 3.741246 0.323538 1.350330
6.46123 7.75548 1.65136 -0.205661 1.235617 -3.398236
10.80302 10.47118 6.67617 -2.690681 1.693365 -2.241320
11.26726 9.37709 3.69358 1.123163 -1.141334 3.786892
8.48517 5.58312 7.81461 1.914749 15.612424 7.791658
5.79305 7.01060 7.71962 1.584899 -3.646839 0.024897
6.14607 4.99779 9.86775 4.187667 -0.084667 1.212277
9.69493 8.95238 14.20716 -0.918020 -1.370635 -2.555440
7.89418 7.69817 10.21252 -3.549974 -0.154125 -0.657478
10.88784 11.70060 12.64623 -2.837419 -0.324854 2.367139
10.60011 9.00697 11.05461 0.992798 3.913400 1.712827
7.91956 10.46557 11.86519 1.468787 -3.939026 -0.079520
8.62636 6.65759 16.34180 -2.937419 0.815369 -1.836337
5.69598 7.36107 15.60966 -2.098507 -3.091112 2.225613
6.70861 2.66667 5.42723 4.286707 -2.598113 -1.700485
5.95313 1.15867 3.01316 3.065728 -6.466748 -0.776760
8.21459 12.02742 7.52274 1.079237 3.274627 -0.829033
5.12603 13.11483 7.61380 1.529320 0.613246 -2.599739
9.08492 14.32501 13.26515 4.344237 1.392132 -1.127002
7.57168 14.23569 9.60604 -3.134797 1.646651 -1.709092
10.64610 0.23832 13.46298 -4.021945 0.187833 0.020749
10.75511 15.37668 10.78999 1.595110 1.725031 3.116287
7.80160 16.73473 11.66738 0.805455 -3.548200 -1.230094
9.77416 12.42922 15.47202 -2.081915 2.132821 -3.028725
14.91107 2.59530 5.48941 3.804019 0.310541 -0.270719
13.57778 3.44181 0.49829 -3.142326 -0.830808 1.853878
16.95331 5.11134 5.28383 -3.620112 -0.028740 -0.954438
0.10290 2.79771 3.13633 -0.195171 3.896947 0.010954
14.55316 4.96517 3.27977 -0.710217 -4.022205 -1.069869
14.97031 0.54486 8.07039 -0.817690 3.719180 -1.424877
13.04336 0.66393 10.66557 0.499672 -2.353048 -2.965294
14.62049 2.52189 13.26170 2.071128 1.732907 2.972430
13.77989 3.38687 9.23911 -2.206659 -1.818999 2.372877
14.32478 5.37156 14.80488 3.299837 0.841756 -1.145907
14.17041 5.35112 11.70694 -1.131374 -4.210980 1.329530
13.60164 0.73577 15.68662 1.414121 3.947673 0.056896
10.82499 2.62763 15.85874 0.697717 -3.243016 -1.172892
12.24351 6.00226 1.66157 4.142484 -0.847030 0.523858
16.88624 8.34528 5.74002 -4.050536 0.329787 -1.714872
14.02656 8.51658 2.48035 -3.292134 -2.522693 0.618114
16.58812 11.56959 5.45213 -3.727171 -0.964185 1.439542
16.25880 9.74071 3.08884 2.531024 1.897312 3.236714
13.95669 9.60988 5.33304 1.525008 -1.443640 -3.252904
10.73511 7.61783 8.16369 -0.465714 -3.559857 -3.677444
11.62365 5.77785 9.82064 3.129715 -2.692653 -0.025742
15.02060 8.54003 15.24343 4.069211 -1.113454 -1.496959
12.60507 9.01792 8.59058 -0.829066 0.906427 3.125817
16.92753 11.19811 15.33943 -3.843268 0.302240 -2.404740
0.84393 8.80277 13.65614 -2.184840 3.272387 -1.357152
15.21298 6.41569 0.52164 -2.755091 2.507733 -2.297950
14.83863 14.34259 5.32051 3.519597 -0.600264 0.617210
13.96713 15.20380 16.91533 -1.553432 -2.779156 1.314345
16.95641 0.05494 5.49099 -3.514762 0.033139 0.076569
0.48662 14.73713 3.40386 -0.425090 4.119151 -0.509299
14.99866 16.36223 2.84092 0.293648 -3.483982 1.004049
14.04850 11.93134 7.52237 0.580489 3.696170 0.085590
11.17313 13.55053 7.62217 0.757854 -3.931570 0.204852
11.94834 11.85410 10.14894 2.165070 -1.212437 -3.085852
16.20234 13.57684 13.32670 -1.767340 2.198116 2.848987
13.63699 14.61754 9.42382 -3.524268 -1.049423 1.177627
16.27440 16.78465 14.08940 -3.395724 0.459334 -1.015214
16.35003 15.64435 11.05716 1.875041 0.709560 3.548272
13.54030 15.31782 12.64313 2.484411 0.967585 -3.223067
14.17213 12.38968 15.48052 1.821992 3.639359 0.008153
12.03237 14.28465 14.40022 -1.335173 -3.109492 2.049211
2.77655 4.86908 2.92054 -0.130665 -2.536332 0.396578
0.64336 12.32662 1.86317 0.582738 0.722116 -0.174284
5.25454 2.12029 15.97907 0.486747 -2.315938 -0.427820
6.01938 3.94539 7.17497 -2.674853 5.429567 -0.375650
0.60495 11.31039 11.92919 3.453776 0.296202 -0.382464
4.67551 13.56039 16.07005 -0.254404 -0.309145 -0.043593
2.13732 15.33368 9.62086 -1.896164 5.231755 1.194690
8.74575 10.80284 4.57662 0.660777 -3.551007 1.410625
8.65136 2.41967 3.15118 -0.818853 -3.064618 -0.243180
7.56109 14.93497 6.50064 1.726821 -1.977196 1.133779
11.90916 0.96072 1.27561 0.841298 0.062676 -0.622780
12.56683 6.83690 4.66361 -8.947333 5.419601 -3.049019
13.56191 7.36914 10.09173 1.301057 -0.998589 -0.680141
13.63990 9.58380 11.43237 -3.030565 0.570674 0.104159
2.01916 3.93612 15.49821 -0.703405 0.810974 0.219922
0.81099 8.56596 10.60607 0.813396 -0.039111 1.365226
8.29843 4.36783 7.21956 2.778974 -3.610261 -1.328930
6.30708 10.14313 16.65778 -2.351266 -3.819786 -1.223336
8.18230 16.17598 2.73230 -0.184702 -1.051743 -3.063311
7.96880 0.00659 4.90205 -0.867997 2.017315 2.015944
4.05760 7.05779 9.69442 -1.578172 -0.285583 -0.191499
1.29853 3.16424 11.80621 1.986904 -0.914346 -0.998057
7.42494 6.80736 13.34705 1.845189 -0.228836 1.114886
4.86371 9.23847 5.08419 -1.290315 -0.179949 0.983434
2.02912 9.37231 1.26819 -1.679175 -1.694919 0.543672
15.50972 6.31495 7.96711 0.358596 -1.028319 0.373757
1.59242 7.89384 7.67053 -0.878105 -1.197926 -0.324320
1.02020 10.76977 8.69760 -0.863306 0.853322 -0.998032
2.84086 13.68898 9.03301 2.811932 -6.851328 -3.248146
7.43283 10.75207 2.64634 -1.606806 -1.647280 -2.991087
7.04454 11.96768 0.19171 2.570974 5.433124 2.257679
9.76701 12.84057 4.73327 4.260762 5.933712 0.645135
8.09590 15.12488 16.16751 1.384640 -0.904400 0.604733
15.14373 13.10808 2.19506 0.464213 0.478718 -0.818214
5.33274 9.80928 9.85013 -0.296455 1.055218 0.757897
7.00772 12.79285 13.81720 -0.813231 -1.949771 -0.287726
12.12039 14.72982 2.61093 -0.670448 2.136869 0.793670
11.72532 1.30152 7.69697 0.729766 0.069433 -1.233159
0.10122 4.74221 13.15619 -3.140291 1.700056 1.761968
14.17434 6.67865 4.84163 13.961536 -0.682825 1.527287
15.29718 10.50417 12.57932 -0.023896 0.768688 4.300104
12.78484 8.35910 16.47295 0.553481 0.527254 -0.029781
11.62096 12.89746 0.35599 0.232046 0.237464 0.547825
3.29269 5.42472 2.15083 0.498123 0.166573 -0.613060
1.68967 12.45960 2.12293 1.527125 -0.590328 -0.256013
4.61903 2.41647 16.82248 -0.118220 -0.161527 0.155235
2.22571 5.59702 3.50366 -0.401290 0.216149 0.545754
0.22674 11.67714 1.10753 0.168553 -1.207254 -1.269530
5.57914 3.01895 15.46357 0.156020 0.257402 -0.269710
6.10360 8.98287 4.67002 0.389387 0.319446 -0.604284
2.28872 10.09169 0.17244 -0.264555 0.896072 -0.085666
15.01385 7.45152 8.51384 0.438601 0.370480 -0.791341
2.43805 8.88881 7.40399 0.857987 -0.161064 0.076500
2.00331 10.46113 9.57543 0.483601 0.995196 -0.421675
3.97612 12.98462 9.14706 1.067779 -1.622754 -0.632896
6.92863 11.98486 2.88392 -0.548457 -0.129726 0.106459
7.27892 12.53621 1.36089 1.126784 2.562265 0.314791
8.50795 13.23814 4.53707 -0.247191 -0.055615 0.334690
6.99498 15.71489 15.68727 -0.350501 -0.841025 -0.442160
14.42371 12.31340 2.96924 -1.076646 0.088061 0.462463
5.89955 10.03894 8.65696 0.915063 -0.124454 -0.034772
6.90302 13.95031 13.16349 0.293986 0.618089 0.409274
11.94325 13.48529 3.05570 0.658913 -0.387282 -0.061950
10.64349 1.05792 8.43815 0.008496 -0.092550 0.892830
0.35801 5.83875 12.43274 -0.569725 0.395416 -0.228318
13.52185 5.52903 5.10085 3.879147 -2.754492 2.078165
16.00426 10.25520 11.48833 0.503323 -0.553895 0.228799
11.48165 8.12356 16.37044 -0.749240 -0.637486 0.607257
11.71698 11.56242 0.28709 0.412508 -0.353045 -0.759985
6.98213 4.06795 6.74822 -2.253775 0.221734 -0.744361
6.06771 3.77005 8.24719 1.034112 2.390077 0.871726
5.54923 3.08900 6.68009 0.003963 1.916470 -2.806563
16.93494 11.44549 12.74215 0.273552 1.018172 0.572705
1.37969 12.07558 11.98121 0.402633 0.367872 -0.054578
0.07521 11.40654 10.99637 -0.114241 0.422700 -0.547140
5.72779 13.50877 15.74908 -0.710320 0.250863 0.002544
4.31427 14.59335 16.01070 -0.167349 0.017287 -0.110549
4.60966 13.22335 0.11070 -0.079353 0.049831 0.060355
1.48377 14.58034 9.19351 -2.549948 1.368876 0.569160
2.50975 15.99406 8.83180 0.075622 0.360698 -0.067616
2.98185 14.86220 10.12453 0.315536 2.062409 2.317331
7.85660 10.27646 4.25707 -0.168589 -1.089442 1.430382
8.47964 11.48485 5.35851 -1.173531 -0.963741 0.646455
9.16202 11.38475 3.74321 -0.325327 -1.488974 -0.122965
9.56445 2.40424 3.74943 0.019015 -0.739825 -0.960343
8.81232 1.87481 2.21747 0.763501 -0.166765 0.529775
8.38981 3.45267 2.96908 0.990510 0.116195 0.273017
6.92732 15.51598 7.14202 -1.278373 0.509925 1.248702
7.34850 14.09464 5.83677 -0.510186 -0.851330 -0.047662
6.96447 15.45472 5.75137 -0.485279 0.549028 -0.609875
12.60089 1.13268 2.11448 -0.055761 -0.020874 -0.102299
10.91865 1.28724 1.53802 -0.600375 0.235028 0.201711
11.89975 16.89954 1.02677 -0.070082 -0.258948 -0.170128
13.04774 6.09695 3.99727 -3.699050 -0.408464 -2.647634
12.93359 6.73442 5.69440 -3.479838 0.789256 2.042587
11.48439 6.69422 4.66238 -1.034847 -0.617195 0.251365
14.08728 8.29832 9.95806 0.519819 -0.220870 -0.616251
12.93424 7.42945 10.97831 -0.527240 -0.511349 -0.372134
14.26293 6.55826 10.20024 0.422351 -0.464219 0.331990
13.43493 10.08975 12.39858 -1.262437 -0.350632 -0.893045
13.78562 8.53709 11.60932 0.251844 0.196384 0.953903
14.53377 9.99583 10.99703 -0.851631 -0.087908 -1.631933
2.25794 4.19917 14.46251 -0.561503 -0.251770 0.355785
2.90467 3.57589 16.00938 -0.061434 0.007982 0.053781
1.25568 3.17368 15.51620 -0.734209 -0.021636 -0.172483
1.35662 7.61992 10.57856 -0.246604 -0.199795 0.090940
16.74274 8.37091 10.69776 -0.280737 -0.155332 0.019584
1.01067 9.08540 9.66362 -0.342529 -0.866485 0.449602
7.88741 5.14796 6.54449 -0.791070 -1.511262 -4.021249
7.71473 4.32071 8.14794 -0.746173 -3.242678 1.179281
9.37911 4.56697 7.42436 2.735495 -3.444333 -1.480718
5.69281 11.04811 16.43219 -0.558673 -2.014275 -0.689113
7.35711 10.35482 16.46718 0.277491 -1.713003 -0.660262
5.96949 9.32707 16.02878 -0.262144 -0.572864 -0.417650
8.72031 15.96661 1.80665 0.013640 -0.241358 -0.454927
8.65146 0.02076 3.22038 0.251826 -0.350511 -1.180398
8.23217 15.30598 3.38082 0.451793 -0.351219 -0.294794
9.02452 16.92603 4.67855 0.363380 -0.213665 0.809674
7.42896 16.14673 4.49864 0.029945 0.570450 0.669106
7.82871 0.05792 5.97618 0.154405 0.252940 0.241544
4.83017 6.31268 9.81400 -0.142086 -0.180814 0.385217
4.46314 7.91179 9.15551 -0.345241 -0.192629 0.049850
3.68196 7.35818 10.67709 0.008641 0.096995 0.095532
1.42906 2.09267 11.65275 0.376919 0.053556 -0.026443
1.57357 3.38828 12.84636 0.404324 -0.561818 -0.578311
0.26223 3.43615 11.62394 0.268346 -0.609259 -0.660948
6.56122 6.89707 14.01803 0.607849 -0.065615 -0.273211
7.40328 7.56207 12.55345 1.013222 -0.691874 0.473392
7.43249 5.84107 12.88509 0.160479 -0.615500 -0.120282
-----------------------------------------------------------------------------------
total drift: 0.035423 0.023009 -0.063136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1798.9788428619 eV
energy without entropy= -1798.9169773774 energy(sigma->0) = -1798.95822103
d Force = 0.2458151E-01[ 0.245E-01, 0.246E-01] d Energy = 0.2463003E-01-0.485E-04
d Force =-0.6838738E-01[-0.685E-01,-0.683E-01] d Ewald =-0.6838749E-01 0.107E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 69 -------------------------------------------
--------------------------------------------
Iteration 69( 1) number of electron 1312.0000245 magnetization
--------------------------------------------
Iteration 69( 2) number of electron 1312.0000245 magnetization
--------------------------------------------
Iteration 69( 3) number of electron 1312.0000245 magnetization
--------------------------------------------
Iteration 69( 4) number of electron 1312.0000245 magnetization
--------------------------------------------
Iteration 69( 5) number of electron 1312.0000245 magnetization
--------------------------------------------
Iteration 69( 6) number of electron 1312.0000245 magnetization
--------------------------------------------
Iteration 69( 7) number of electron 1312.0000245 magnetization
--------------------------------------------
Iteration 69( 8) number of electron 1312.0000245 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9675401 -503.5801262 -538.7473312 -5.8906687 -3.5178607 40.3060687
in kB -172.5014861 -164.2224022 -175.6907715 -1.9210047 -1.1472087 13.1442030
external PRESSURE = -170.8048866 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.87 kB
total pressure = -167.93 kB
Total+kin. -169.505 -161.445 -172.841 -2.117 -0.957 13.097
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12359 1.34412 16.78422 0.203327 -0.723204 0.042590
4.13913 1.63362 6.54821 -2.331342 -0.976666 -1.494180
1.38102 3.74909 1.97390 -1.233955 -0.293500 -0.750520
4.15936 4.05734 4.13817 0.800069 0.486898 1.250766
1.77557 1.76757 8.61430 0.010222 0.968387 0.078727
4.09233 1.03213 14.66314 -0.981362 -0.755299 -1.360841
2.40349 4.13239 10.64712 0.684394 0.816581 -1.529860
4.58189 3.98350 13.03602 0.240402 -0.090605 -0.455038
1.39559 5.48042 16.38435 -1.157788 1.135969 0.797056
4.99492 5.44669 6.84592 -2.403390 1.277101 -1.054571
0.97972 10.59698 2.66104 -0.666201 -0.150233 2.155671
3.99350 10.73284 3.83796 -1.104487 1.029344 -1.769349
2.62990 6.34484 8.69298 0.751255 -2.267327 -0.139562
3.99779 6.59494 15.27532 -0.736758 0.425972 0.557926
1.40165 9.62061 12.04699 1.072741 -0.696127 1.694801
4.21242 9.19533 13.33832 -0.220005 0.316159 -0.499060
1.24420 13.26400 0.27473 -0.169651 1.157965 -0.985467
4.00756 13.25949 5.88442 -1.348176 -0.477383 -0.248685
1.52817 15.85475 2.12739 -0.346323 0.243961 -0.141986
4.10766 16.17530 4.30119 -0.368424 0.042145 -0.362996
1.48684 12.63323 7.77788 -0.663273 -0.332359 -3.365420
3.62904 12.44531 15.00122 -1.479530 -0.734795 -1.295704
1.20400 16.34104 10.87258 -2.672868 2.420968 2.584614
3.83842 15.29239 12.83233 -0.698201 -0.090634 0.274092
6.88119 1.21166 16.74628 0.790315 -0.827070 0.217421
8.16566 2.78740 6.40896 1.658449 -4.967628 -1.685226
7.01179 3.81358 2.00546 -0.800526 0.409096 -1.119824
10.06040 4.15636 4.24861 0.538727 -0.130925 -0.441844
6.65248 1.48793 8.77144 1.004442 -1.305511 1.465216
9.64491 1.55772 14.56492 0.096977 0.158138 -0.420178
7.19029 3.98445 11.03355 0.138507 -0.605482 0.458462
9.97563 4.17292 12.52939 0.324387 0.323473 0.173520
6.73047 6.66237 0.02234 0.718870 -0.238110 0.580299
9.77712 6.67187 6.79592 2.049634 3.063272 -0.317906
6.05938 9.65052 1.45439 -2.283374 -1.658056 0.425644
10.02313 9.58445 5.20478 0.925843 -0.438813 0.559311
7.09468 6.38490 8.92244 -1.927097 1.727676 1.566033
8.99215 7.03195 14.35464 1.971879 -0.040363 0.720995
6.78074 9.00813 11.19370 2.242442 0.059781 0.563429
9.73881 10.00299 12.45854 0.182556 -0.317918 -0.566610
8.04805 13.04937 15.66468 2.354101 0.897219 -0.746674
10.01636 12.21455 6.75800 0.513782 -0.219100 3.028602
6.37970 16.55803 2.34521 -1.651811 0.356424 -1.289424
7.27977 1.58448 4.11634 -2.026764 0.160648 0.085093
7.09670 13.61831 7.76468 0.348474 -1.853881 1.878817
10.46264 13.16878 13.94304 0.149591 -0.206114 0.174171
6.57607 15.69183 10.38984 0.697659 -0.870815 -0.561157
9.59547 15.92264 12.30515 0.380968 -0.359735 -0.003565
12.48532 1.94900 16.78400 0.801136 1.026155 -1.354479
16.02268 1.43948 6.61859 0.309294 -0.067991 0.280960
12.97457 4.37118 2.17351 -0.660448 -0.486360 -1.646889
15.86396 3.84005 4.27199 1.255804 -0.254301 0.287122
13.43722 1.47290 8.95281 1.421452 0.188515 2.371024
15.24577 1.38210 14.76339 -0.673037 -0.594021 0.051017
12.79721 4.42050 10.67451 -0.608940 0.475025 -0.207357
14.98727 4.45888 13.25738 -2.448606 0.697717 0.171525
13.58571 7.26015 1.11400 0.710095 -0.910243 1.189601
15.95400 6.64585 5.90555 4.254130 0.606215 0.226236
12.95537 8.57633 4.05385 0.158520 4.366750 -2.296192
15.87141 9.80589 4.92717 0.691341 -0.357869 -0.921080
12.47429 7.05191 8.59884 -4.135249 2.330182 2.369510
15.51009 6.68249 15.65489 -0.380149 -0.357880 0.152017
12.18874 9.87437 10.27100 -2.351537 0.403099 -2.896657
16.31058 9.70982 14.27210 2.239264 -1.343652 2.325379
13.00881 13.74311 15.99274 1.346695 0.144243 -1.302520
15.55886 12.87242 6.47713 0.183068 0.591221 -0.079968
14.09868 14.92588 1.84357 0.388239 0.830017 -0.636095
16.05080 15.64135 4.31321 0.063590 -0.248166 -1.055640
12.71596 12.95753 8.67071 -0.783752 0.010052 0.412948
15.96307 12.85964 15.13320 0.189326 -0.347566 0.217358
12.74146 15.72490 10.85481 0.393471 0.524445 0.218011
15.55620 15.38859 12.82075 0.340848 -0.109221 -0.956173
0.33770 16.97260 1.02237 3.863660 0.452947 -0.127620
3.19191 2.99689 5.50893 3.815426 -1.081715 -0.590135
2.26637 2.50946 0.80089 -4.063949 -0.351035 0.851166
4.97426 5.58387 4.98475 -1.451260 -2.724791 2.045064
5.56757 2.98012 3.19246 -1.221465 7.247489 -0.510924
2.81671 0.57603 7.54474 0.181305 4.115769 0.354972
0.40311 2.60228 7.47119 0.040149 -3.912665 0.578142
0.92116 1.10378 10.22148 2.039588 -2.540213 -2.783802
3.98505 2.09335 12.97737 1.356057 1.940691 3.175336
3.04314 3.05608 9.23452 -3.845073 -0.946168 1.415960
4.06610 4.68069 14.77917 3.103388 3.345906 -3.374380
6.49813 4.10849 12.84591 -2.879038 -0.749580 -3.221833
3.80933 4.98095 11.62429 -0.764740 -3.910075 1.419247
2.18759 0.49888 15.28884 1.345539 2.525260 1.927143
16.53430 2.37377 15.99346 0.205117 -3.958300 -0.857830
0.41965 4.96745 0.90827 3.910019 -1.191539 -0.721878
4.82039 12.46789 4.30048 -3.020823 -1.152074 2.250156
4.25107 10.16918 1.98612 3.627173 0.768092 2.682620
2.09066 10.81377 4.21003 1.884151 -0.926233 -3.872797
3.25218 5.10680 7.45342 2.509171 3.296455 0.848498
1.46282 5.48553 9.85497 3.732797 -1.022164 -0.730152
3.09768 7.77829 14.06761 4.659927 -0.002380 1.141561
4.72091 10.70835 14.65245 -3.471359 -0.081890 -2.357078
5.84152 8.25990 12.70176 -3.458304 4.848653 -2.002135
3.28429 9.88830 11.90753 -1.479109 -2.099427 3.568022
2.91086 6.55527 16.80482 -0.214616 -1.720865 -3.868212
0.31198 6.41707 15.15695 -1.769914 -0.555052 4.545195
3.33548 15.05385 5.61032 3.141154 -1.127399 -2.298643
2.44769 14.65502 0.89772 -3.891998 -0.244728 1.298658
5.14269 0.53304 5.29168 -4.355662 -0.995211 1.257680
5.27836 15.27818 3.15405 -0.456197 3.854705 1.073047
2.75215 0.01904 3.16122 0.398954 -3.872394 0.266593
2.36337 12.28159 6.13117 1.967095 2.996673 2.813620
16.84206 13.65066 7.62874 1.070477 -3.328519 -1.807986
3.09670 13.44765 13.37564 2.175080 1.390260 1.673464
4.92143 16.27592 14.17945 -3.692335 1.328523 -1.792289
4.85932 14.87209 11.13757 0.994550 2.159011 1.786720
2.21512 16.42507 12.54324 1.330483 -2.328150 -2.593096
2.05491 11.95469 16.04011 2.231016 3.624990 0.385298
16.70160 14.04123 16.42626 1.632222 -3.952110 -1.212139
6.17100 16.62821 0.52420 1.190724 3.171237 1.962557
9.56742 2.59763 5.25644 -0.747775 2.938731 4.412047
7.90473 2.31153 1.09964 -5.088006 0.373582 -4.304412
10.91113 5.49903 5.58228 -3.825953 -0.960115 0.434152
11.54472 3.33317 3.09731 0.825883 3.609200 0.255268
8.43271 4.95514 3.12065 0.226721 0.184461 0.261040
8.18323 1.43166 7.68821 -3.147585 2.432364 0.106427
5.29464 2.55012 7.90725 -2.210248 -10.130669 3.128469
5.98129 16.75663 8.91181 2.400924 1.407316 2.462809
8.83220 2.86797 13.42507 4.025268 -0.021299 0.468202
7.18144 2.09249 10.55927 -1.137954 2.866268 -2.591814
10.41280 5.74897 13.71946 -2.990007 -0.728932 -1.069488
11.66979 3.31708 11.87507 -1.206757 3.755105 -0.900835
8.97430 4.70961 11.01985 -2.116843 -2.611613 2.863033
8.15346 0.51879 15.38299 0.556373 3.929938 0.895743
6.13569 4.84202 0.50435 2.489851 2.206309 1.330996
8.96049 7.96738 5.66787 3.741446 0.324054 1.349580
6.46125 7.75550 1.65137 -0.205000 1.235383 -3.397288
10.80302 10.47119 6.67612 -2.690675 1.692695 -2.241334
11.26724 9.37709 3.69351 1.121820 -1.142002 3.787057
8.48508 5.58312 7.81465 1.911025 15.601865 7.788588
5.79303 7.01055 7.71964 1.585506 -3.646733 0.024921
6.14601 4.99780 9.86779 4.188732 -0.084899 1.211892
9.69493 8.95235 14.20721 -0.918264 -1.371478 -2.554227
7.89419 7.69819 10.21254 -3.549721 -0.155596 -0.658215
10.88789 11.70061 12.64624 -2.837487 -0.325216 2.365811
10.60009 9.00698 11.05458 0.993130 3.913267 1.712627
7.91954 10.46554 11.86513 1.469184 -3.939425 -0.079157
8.62641 6.65756 16.34176 -2.937489 0.816240 -1.835204
5.69599 7.36104 15.60962 -2.098231 -3.090651 2.226708
6.70865 2.66669 5.42726 4.285521 -2.598641 -1.701438
5.95319 1.15858 3.01311 3.064232 -6.463804 -0.776181
8.21464 12.02733 7.52269 1.079180 3.275034 -0.828767
5.12601 13.11483 7.61379 1.529674 0.613106 -2.600183
9.08492 14.32510 13.26515 4.343264 1.393071 -1.128329
7.57169 14.23565 9.60614 -3.134650 1.647501 -1.709618
10.64610 0.23834 13.46294 -4.022228 0.187783 0.020023
10.75512 15.37662 10.79008 1.595244 1.725616 3.114693
7.80158 16.73470 11.66738 0.805477 -3.547888 -1.230836
9.77410 12.42926 15.47196 -2.084284 2.132140 -3.028935
14.91113 2.59527 5.48940 3.804267 0.311103 -0.269946
13.57777 3.44175 0.49825 -3.141417 -0.828572 1.854276
16.95332 5.11130 5.28386 -3.622131 -0.025719 -0.954612
0.10299 2.79765 3.13641 -0.195121 3.897143 0.010049
14.55316 4.96509 3.27975 -0.710075 -4.021761 -1.069730
14.97031 0.54481 8.07034 -0.818028 3.719685 -1.423793
13.04334 0.66391 10.66554 0.499765 -2.352970 -2.965238
14.62051 2.52191 13.26180 2.071200 1.732786 2.971514
13.77982 3.38691 9.23903 -2.206123 -1.819906 2.372963
14.32483 5.37155 14.80492 3.299905 0.841855 -1.146211
14.17044 5.35116 11.70693 -1.131589 -4.211977 1.329782
13.60156 0.73585 15.68662 1.416021 3.947904 0.055121
10.82501 2.62762 15.85880 0.696819 -3.242367 -1.174344
12.24348 6.00229 1.66161 4.142127 -0.846417 0.523460
16.88622 8.34523 5.74003 -4.049920 0.329435 -1.714949
14.02652 8.51667 2.48038 -3.291331 -2.523387 0.617687
16.58806 11.56966 5.45212 -3.726416 -0.965316 1.439994
16.25876 9.74072 3.08889 2.531839 1.896826 3.236673
13.95672 9.60982 5.33306 1.524759 -1.445017 -3.252808
10.73507 7.61782 8.16371 -0.463378 -3.560163 -3.678088
11.62366 5.77781 9.82064 3.129911 -2.692631 -0.026522
15.02065 8.54006 15.24344 4.069054 -1.113946 -1.496834
12.60508 9.01793 8.59056 -0.829058 0.906367 3.126037
16.92750 11.19813 15.33945 -3.842273 0.301614 -2.404969
0.84396 8.80276 13.65612 -2.185255 3.272149 -1.356765
15.21293 6.41570 0.52159 -2.754686 2.507966 -2.297242
14.83864 14.34256 5.32051 3.521545 -0.600907 0.618876
13.96711 15.20378 16.91544 -1.550564 -2.778446 1.311454
16.95641 0.05495 5.49099 -3.513462 0.033557 0.077563
0.48661 14.73719 3.40390 -0.422534 4.118729 -0.509695
14.99869 16.36215 2.84088 0.298234 -3.483152 1.005311
14.04844 11.93138 7.52239 0.580407 3.695728 0.086428
11.17312 13.55051 7.62214 0.757080 -3.931900 0.206155
11.94842 11.85414 10.14899 2.164996 -1.212085 -3.086353
16.20235 13.57688 13.32673 -1.766998 2.198652 2.847570
13.63694 14.61753 9.42379 -3.524325 -1.049010 1.178345
16.27435 16.78468 14.08933 -3.395281 0.459477 -1.015364
16.35000 15.64443 11.05715 1.874894 0.709322 3.548409
13.54029 15.31787 12.64308 2.484114 0.967526 -3.223707
14.17211 12.38969 15.48054 1.825463 3.638747 0.005683
12.03234 14.28465 14.40021 -1.335887 -3.108394 2.044854
2.77661 4.86906 2.92056 -0.132227 -2.538769 0.396109
0.64348 12.32664 1.86318 0.581947 0.721806 -0.173645
5.25455 2.12025 15.97908 0.483522 -2.316264 -0.424392
6.01941 3.94553 7.17492 -2.677441 5.425664 -0.377606
0.60501 11.31040 11.92919 3.463617 0.295885 -0.386888
4.67546 13.56038 16.06996 -0.249861 -0.305256 -0.041303
2.13731 15.33374 9.62088 -1.892075 5.233626 1.195627
8.74579 10.80277 4.57666 0.662231 -3.556006 1.402349
8.65140 2.41961 3.15111 -0.816579 -3.064876 -0.243108
7.56110 14.93493 6.50062 1.728661 -1.981613 1.126713
11.90920 0.96073 1.27559 0.851223 0.062163 -0.623543
12.56671 6.83682 4.66356 -8.925675 5.418134 -3.049125
13.56192 7.36913 10.09179 1.293033 -1.000560 -0.679019
13.63989 9.58377 11.43234 -3.041160 0.580427 0.110741
2.01915 3.93610 15.49813 -0.703294 0.815924 0.219503
0.81094 8.56597 10.60610 0.815452 -0.040077 1.361158
8.29848 4.36782 7.21957 2.784340 -3.601669 -1.327648
6.30711 10.14307 16.65777 -2.357036 -3.813555 -1.225066
8.18230 16.17605 2.73230 -0.186086 -1.052593 -3.066170
7.96880 0.00647 4.90212 -0.873760 2.019067 2.012127
4.05765 7.05775 9.69448 -1.582553 -0.282695 -0.192714
1.29862 3.16429 11.80615 1.988377 -0.916504 -0.992690
7.42487 6.80729 13.34708 1.843855 -0.217988 1.118214
4.86377 9.23848 5.08413 -1.294107 -0.179271 0.985026
2.02916 9.37228 1.26827 -1.679538 -1.694262 0.543427
15.50970 6.31491 7.96712 0.355177 -1.023348 0.376116
1.59242 7.89384 7.67052 -0.878702 -1.198720 -0.324037
1.02018 10.76975 8.69757 -0.858461 0.853021 -0.994120
2.84092 13.68897 9.03299 2.815097 -6.851406 -3.246264
7.43284 10.75209 2.64635 -1.610040 -1.643533 -2.989480
7.04455 11.96770 0.19168 2.569747 5.430014 2.253175
9.76703 12.84056 4.73329 4.262390 5.934783 0.646657
8.09588 15.12492 16.16752 1.384595 -0.905066 0.604506
15.14370 13.10808 2.19498 0.469950 0.481160 -0.822198
5.33269 9.80926 9.85015 -0.296205 1.054846 0.757205
7.00776 12.79283 13.81724 -0.813289 -1.952815 -0.286617
12.12036 14.72983 2.61090 -0.666928 2.139837 0.793411
11.72532 1.30158 7.69696 0.730441 0.070044 -1.233300
0.10121 4.74226 13.15621 -3.139063 1.698320 1.761248
14.17438 6.67863 4.84164 13.942936 -0.687577 1.520028
15.29723 10.50417 12.57934 -0.024809 0.769063 4.308355
12.78485 8.35906 16.47296 0.557654 0.528761 -0.029124
11.62100 12.89748 0.35598 0.234106 0.236760 0.546260
3.29240 5.42488 2.15086 0.500385 0.167392 -0.615144
1.68978 12.45957 2.12281 1.529295 -0.590401 -0.255292
4.61904 2.41636 16.82266 -0.116242 -0.162121 0.152012
2.22566 5.59690 3.50356 -0.402822 0.217602 0.548077
0.22724 11.67693 1.10756 0.167612 -1.208026 -1.271265
5.57905 3.01889 15.46355 0.156336 0.258768 -0.270022
6.10347 8.98286 4.66990 0.393284 0.318609 -0.605629
2.28852 10.09180 0.17256 -0.264308 0.895852 -0.086213
15.01389 7.45177 8.51399 0.440825 0.365491 -0.793695
2.43805 8.88876 7.40402 0.858718 -0.159932 0.076257
2.00362 10.46124 9.57543 0.479176 0.995812 -0.425145
3.97621 12.98445 9.14691 1.064833 -1.622147 -0.633586
6.92861 11.98513 2.88381 -0.545938 -0.133846 0.104809
7.27885 12.53621 1.36066 1.127502 2.564813 0.319464
8.50802 13.23810 4.53702 -0.248442 -0.055499 0.334901
6.99486 15.71466 15.68726 -0.350573 -0.840513 -0.442182
14.42396 12.31341 2.96901 -1.080021 0.084630 0.466155
5.89943 10.03898 8.65692 0.914590 -0.124614 -0.033779
6.90265 13.95004 13.16337 0.293784 0.621003 0.408218
11.94328 13.48535 3.05562 0.659105 -0.388687 -0.062585
10.64355 1.05760 8.43801 0.007323 -0.093014 0.894020
0.35773 5.83881 12.43272 -0.569346 0.395650 -0.228657
13.52193 5.52905 5.10103 3.877125 -2.754161 2.076375
16.00426 10.25530 11.48856 0.505894 -0.555088 0.224453
11.48189 8.12332 16.37028 -0.754285 -0.638430 0.607058
11.71720 11.56247 0.28698 0.411815 -0.353661 -0.760940
6.98203 4.06787 6.74797 -2.251680 0.223162 -0.743581
6.06735 3.77024 8.24713 1.034235 2.389413 0.871809
5.54925 3.08915 6.67991 0.003865 1.918105 -2.803031
16.93551 11.44566 12.74205 0.265408 1.019052 0.581779
1.37982 12.07554 11.98110 0.403239 0.367042 -0.055283
0.07520 11.40673 10.99661 -0.116605 0.422848 -0.551505
5.72796 13.50883 15.74909 -0.715887 0.251488 0.003456
4.31411 14.59345 16.01097 -0.165758 0.013414 -0.110947
4.60968 13.22319 0.11062 -0.079366 0.050219 0.058949
1.48385 14.58044 9.19347 -2.550048 1.368234 0.568730
2.50986 15.99427 8.83187 0.074162 0.358051 -0.065371
2.98187 14.86252 10.12481 0.312426 2.061278 2.313152
7.85659 10.27656 4.25726 -0.168004 -1.090604 1.430112
8.47968 11.48468 5.35825 -1.174437 -0.957683 0.653929
9.16209 11.38492 3.74330 -0.326223 -1.491630 -0.121566
9.56448 2.40413 3.74953 0.017557 -0.741129 -0.961321
8.81233 1.87453 2.21739 0.763061 -0.163495 0.532681
8.39017 3.45278 2.96940 0.987361 0.116472 0.269790
6.92743 15.51583 7.14186 -1.282287 0.513674 1.253096
7.34855 14.09441 5.83685 -0.509350 -0.848714 -0.046269
6.96442 15.45470 5.75128 -0.483491 0.547066 -0.608347
12.60112 1.13266 2.11451 -0.059136 -0.021423 -0.106259
10.91889 1.28741 1.53778 -0.606829 0.236927 0.204126
11.89976 16.89954 1.02672 -0.070190 -0.258187 -0.169675
13.04774 6.09674 3.99715 -3.699415 -0.407508 -2.644518
12.93339 6.73465 5.69452 -3.476278 0.786439 2.042694
11.48421 6.69422 4.66253 -1.037242 -0.617940 0.253716
14.08716 8.29811 9.95814 0.523767 -0.213440 -0.617416
12.93411 7.42947 10.97829 -0.527176 -0.510840 -0.372176
14.26270 6.55826 10.20036 0.426578 -0.468669 0.332076
13.43471 10.08984 12.39875 -1.259699 -0.354578 -0.901535
13.78586 8.53736 11.60945 0.251791 0.188138 0.954398
14.53356 9.99582 10.99710 -0.846471 -0.084596 -1.633424
2.25787 4.19935 14.46245 -0.561033 -0.252429 0.356586
2.90454 3.57601 16.00945 -0.058726 0.006869 0.053955
1.25577 3.17373 15.51615 -0.737105 -0.024497 -0.172642
1.35673 7.61998 10.57817 -0.247648 -0.198937 0.092892
16.74272 8.37078 10.69766 -0.280892 -0.155328 0.019564
1.01076 9.08532 9.66356 -0.343557 -0.865732 0.451276
7.88719 5.14790 6.54421 -0.787157 -1.513906 -4.014687
7.71461 4.32022 8.14791 -0.742105 -3.238398 1.176762
9.37960 4.56693 7.42414 2.724105 -3.442170 -1.481218
5.69241 11.04813 16.43195 -0.550659 -2.021020 -0.686324
7.35709 10.35479 16.46698 0.276502 -1.712942 -0.660410
5.96937 9.32689 16.02906 -0.262362 -0.573619 -0.418215
8.72038 15.96669 1.80668 0.012997 -0.241578 -0.454593
8.65165 0.02066 3.22029 0.252008 -0.348040 -1.177867
8.23212 15.30606 3.38074 0.452143 -0.352903 -0.293457
9.02442 16.92598 4.67877 0.366590 -0.214597 0.807918
7.42879 16.14670 4.49859 0.031214 0.571657 0.669827
7.82858 0.05790 5.97614 0.153852 0.252770 0.244773
4.83015 6.31277 9.81402 -0.138898 -0.184444 0.385759
4.46312 7.91160 9.15526 -0.345191 -0.191607 0.051381
3.68187 7.35806 10.67715 0.009623 0.097801 0.094432
1.42900 2.09264 11.65291 0.376400 0.054745 -0.027559
1.57396 3.38805 12.84639 0.401936 -0.560290 -0.580798
0.26239 3.43630 11.62392 0.266428 -0.608838 -0.660527
6.56122 6.89711 14.01830 0.609536 -0.064934 -0.276863
7.40364 7.56179 12.55311 1.011072 -0.692334 0.476267
7.43240 5.84126 12.88521 0.160395 -0.625195 -0.123574
-----------------------------------------------------------------------------------
total drift: 0.040914 0.023519 -0.067601
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.0037231008 eV
energy without entropy= -1798.9429257702 energy(sigma->0) = -1798.98345732
d Force = 0.2493866E-01[ 0.249E-01, 0.250E-01] d Energy = 0.2488024E-01 0.584E-04
d Force =-0.6761464E-01[-0.677E-01,-0.675E-01] d Ewald =-0.6761473E-01 0.931E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 70 -------------------------------------------
--------------------------------------------
Iteration 70( 1) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 70( 2) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 70( 3) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 70( 4) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 70( 5) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 70( 6) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 70( 7) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 70( 8) number of electron 1312.0000244 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9934411 -503.5924276 -538.7942227 -5.8830028 -3.5232711 40.2767176
in kB -172.5099326 -164.2264138 -175.7060633 -1.9185047 -1.1489731 13.1346314
external PRESSURE = -170.8141366 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.88 kB
total pressure = -167.93 kB
Total+kin. -169.508 -161.442 -172.852 -2.116 -0.958 13.088
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12360 1.34405 16.78423 0.202778 -0.722435 0.042544
4.13909 1.63362 6.54823 -2.330073 -0.975933 -1.493348
1.38099 3.74906 1.97390 -1.233225 -0.293446 -0.749748
4.15934 4.05734 4.13813 0.801200 0.486991 1.251357
1.77557 1.76758 8.61435 0.009832 0.968295 0.078569
4.09229 1.03213 14.66315 -0.980827 -0.755198 -1.360823
2.40349 4.13235 10.64711 0.685386 0.818211 -1.531130
4.58182 3.98352 13.03597 0.240992 -0.090173 -0.454785
1.39560 5.48041 16.38439 -1.157759 1.135370 0.795846
4.99495 5.44666 6.84589 -2.404746 1.278901 -1.054885
0.97971 10.59700 2.66104 -0.666293 -0.149925 2.156818
3.99352 10.73285 3.83798 -1.105163 1.029130 -1.769770
2.62992 6.34489 8.69299 0.751508 -2.269066 -0.139383
3.99781 6.59496 15.27531 -0.737308 0.424768 0.557103
1.40160 9.62058 12.04694 1.074205 -0.695862 1.695304
4.21243 9.19530 13.33835 -0.220106 0.316424 -0.500906
1.24417 13.26399 0.27471 -0.170537 1.158885 -0.986489
4.00759 13.25948 5.88439 -1.348743 -0.477324 -0.247962
1.52814 15.85474 2.12736 -0.346788 0.243449 -0.140940
4.10759 16.17528 4.30118 -0.367967 0.042657 -0.363302
1.48687 12.63323 7.77784 -0.663684 -0.331921 -3.364249
3.62909 12.44534 15.00123 -1.480320 -0.736071 -1.297006
1.20402 16.34103 10.87257 -2.674100 2.421463 2.584420
3.83836 15.29244 12.83236 -0.697636 -0.091201 0.273753
6.88113 1.21167 16.74629 0.791130 -0.827640 0.216966
8.16565 2.78739 6.40892 1.659607 -4.966651 -1.683109
7.01179 3.81356 2.00544 -0.798747 0.408088 -1.118549
10.06035 4.15636 4.24859 0.539310 -0.130883 -0.441754
6.65242 1.48792 8.77148 1.004334 -1.304347 1.463857
9.64487 1.55776 14.56491 0.097200 0.157645 -0.419552
7.19028 3.98446 11.03356 0.138073 -0.605571 0.458544
9.97567 4.17291 12.52938 0.323865 0.323695 0.173726
6.73047 6.66237 0.02234 0.718749 -0.238622 0.580285
9.77711 6.67190 6.79591 2.048059 3.061438 -0.316277
6.05937 9.65051 1.45442 -2.282569 -1.657073 0.425033
10.02311 9.58445 5.20483 0.927179 -0.439301 0.558615
7.09469 6.38491 8.92251 -1.927008 1.726068 1.564409
8.99210 7.03194 14.35467 1.972695 -0.039825 0.720665
6.78074 9.00812 11.19369 2.241603 0.060762 0.563967
9.73883 10.00295 12.45849 0.182434 -0.316339 -0.566092
8.04805 13.04936 15.66473 2.357320 0.897909 -0.748654
10.01635 12.21457 6.75809 0.512925 -0.218761 3.026487
6.37968 16.55803 2.34522 -1.650364 0.356914 -1.289629
7.27979 1.58450 4.11634 -2.025940 0.158455 0.084840
7.09668 13.61824 7.76468 0.348250 -1.853589 1.878547
10.46267 13.16882 13.94299 0.151478 -0.205854 0.177370
6.57610 15.69188 10.38983 0.697795 -0.870975 -0.560052
9.59544 15.92261 12.30517 0.381323 -0.360715 -0.002401
12.48532 1.94900 16.78397 0.801215 1.024661 -1.353475
16.02272 1.43946 6.61857 0.309443 -0.068732 0.280478
12.97454 4.37116 2.17349 -0.660592 -0.486688 -1.646997
15.86396 3.84004 4.27201 1.255780 -0.254805 0.287579
13.43724 1.47288 8.95277 1.420899 0.188353 2.370776
15.24577 1.38209 14.76335 -0.673914 -0.594138 0.051463
12.79721 4.42055 10.67451 -0.609571 0.474926 -0.208098
14.98726 4.45885 13.25739 -2.447629 0.697614 0.171942
13.58577 7.26017 1.11402 0.709210 -0.909915 1.189096
15.95402 6.64590 5.90558 4.254214 0.606079 0.227215
12.95538 8.57636 4.05392 0.157646 4.365218 -2.297382
15.87146 9.80585 4.92719 0.690604 -0.357165 -0.921601
12.47423 7.05194 8.59882 -4.131376 2.329208 2.367482
15.51011 6.68250 15.65486 -0.380378 -0.357617 0.152352
12.18874 9.87439 10.27099 -2.351453 0.402084 -2.896206
16.31062 9.70981 14.27206 2.239089 -1.342662 2.325561
13.00882 13.74310 15.99272 1.343917 0.143534 -1.298366
15.55886 12.87239 6.47712 0.182943 0.593028 -0.080784
14.09871 14.92586 1.84354 0.382768 0.830086 -0.635712
16.05082 15.64134 4.31326 0.060845 -0.247913 -1.058362
12.71593 12.95754 8.67075 -0.782601 0.010103 0.412436
15.96304 12.85962 15.13319 0.186805 -0.347849 0.218785
12.74148 15.72488 10.85480 0.393251 0.524523 0.218970
15.55620 15.38860 12.82077 0.340871 -0.109384 -0.956280
0.33768 16.97260 1.02241 3.863940 0.452952 -0.128105
3.19194 2.99695 5.50897 3.815167 -1.082171 -0.590164
2.26632 2.50945 0.80083 -4.063847 -0.351444 0.851011
4.97426 5.58379 4.98476 -1.451431 -2.724324 2.044258
5.56750 2.98015 3.19250 -1.221189 7.245710 -0.510904
2.81673 0.57603 7.54473 0.181558 4.115948 0.354825
0.40312 2.60222 7.47125 0.040196 -3.912275 0.577988
0.92111 1.10376 10.22148 2.039736 -2.539769 -2.783405
3.98505 2.09334 12.97739 1.355671 1.940776 3.175273
3.04314 3.05606 9.23454 -3.844965 -0.946249 1.415702
4.06609 4.68079 14.77917 3.103099 3.345847 -3.374093
6.49809 4.10849 12.84590 -2.878921 -0.749497 -3.221928
3.80929 4.98097 11.62433 -0.764487 -3.910388 1.419179
2.18762 0.49885 15.28880 1.345729 2.525325 1.927209
16.53438 2.37377 15.99342 0.205206 -3.958636 -0.857603
0.41968 4.96746 0.90828 3.909706 -1.191620 -0.721640
4.82038 12.46794 4.30052 -3.020823 -1.152155 2.250286
4.25101 10.16923 1.98616 3.627529 0.768095 2.682887
2.09067 10.81379 4.21001 1.884377 -0.926308 -3.872382
3.25216 5.10683 7.45341 2.509516 3.296236 0.848387
1.46283 5.48555 9.85500 3.732499 -1.022602 -0.730021
3.09771 7.77831 14.06759 4.660031 -0.002415 1.141928
4.72094 10.70841 14.65250 -3.471842 -0.081320 -2.357030
5.84148 8.25997 12.70169 -3.456570 4.846832 -2.000989
3.28430 9.88833 11.90752 -1.479515 -2.099780 3.568142
2.91085 6.55522 16.80477 -0.214484 -1.720353 -3.867597
0.31201 6.41706 15.15702 -1.770146 -0.554937 4.544575
3.33551 15.05390 5.61031 3.140982 -1.127432 -2.299012
2.44773 14.65495 0.89773 -3.892528 -0.244237 1.298644
5.14266 0.53312 5.29168 -4.355937 -0.995236 1.257925
5.27838 15.27820 3.15401 -0.456629 3.854330 1.073223
2.75218 0.01899 3.16113 0.398840 -3.872229 0.267051
2.36333 12.28160 6.13118 1.967588 2.996599 2.813005
16.84203 13.65062 7.62874 1.070362 -3.328504 -1.808142
3.09668 13.44769 13.37564 2.175070 1.390696 1.673417
4.92145 16.27599 14.17941 -3.693232 1.328350 -1.792255
4.85935 14.87209 11.13763 0.994324 2.159424 1.786545
2.21511 16.42505 12.54320 1.330835 -2.328092 -2.592637
2.05493 11.95467 16.04013 2.230901 3.625015 0.385499
16.70165 14.04120 16.42627 1.632815 -3.951904 -1.211901
6.17101 16.62825 0.52415 1.190321 3.171210 1.963072
9.56737 2.59762 5.25652 -0.747599 2.938898 4.410410
7.90473 2.31155 1.09958 -5.088049 0.374061 -4.303406
10.91112 5.49903 5.58222 -3.825906 -0.960482 0.433780
11.54471 3.33317 3.09730 0.825547 3.609423 0.255376
8.43272 4.95514 3.12068 0.227273 0.184624 0.261393
8.18326 1.43170 7.68828 -3.147914 2.432312 0.105955
5.29466 2.55007 7.90727 -2.208776 -10.130811 3.127042
5.98132 16.75675 8.91177 2.400760 1.406474 2.463506
8.83217 2.86800 13.42511 4.025521 -0.021349 0.467881
7.18142 2.09249 10.55929 -1.138221 2.866226 -2.592153
10.41281 5.74899 13.71946 -2.989831 -0.729329 -1.069734
11.66982 3.31709 11.87507 -1.206798 3.755113 -0.900843
8.97430 4.70957 11.01982 -2.116651 -2.611314 2.863191
8.15350 0.51883 15.38299 0.556375 3.929932 0.895408
6.13570 4.84199 0.50436 2.490070 2.206504 1.331076
8.96042 7.96733 5.66788 3.741923 0.324213 1.349921
6.46126 7.75552 1.65137 -0.205120 1.235182 -3.397198
10.80301 10.47121 6.67607 -2.690355 1.692067 -2.240511
11.26723 9.37709 3.69344 1.121582 -1.142098 3.788194
8.48500 5.58312 7.81468 1.907636 15.591262 7.785546
5.79302 7.01051 7.71966 1.585981 -3.646237 0.025181
6.14594 4.99782 9.86783 4.189553 -0.084867 1.211640
9.69492 8.95232 14.20726 -0.918465 -1.372219 -2.554187
7.89419 7.69821 10.21256 -3.549318 -0.156353 -0.658658
10.88794 11.70061 12.64625 -2.837522 -0.325976 2.364928
10.60006 9.00700 11.05455 0.993560 3.912831 1.712252
7.91952 10.46551 11.86507 1.469297 -3.939727 -0.079151
8.62646 6.65752 16.34172 -2.937844 0.816505 -1.835239
5.69599 7.36101 15.60958 -2.098184 -3.090452 2.227375
6.70870 2.66671 5.42729 4.284886 -2.599250 -1.702459
5.95325 1.15850 3.01305 3.063672 -6.461295 -0.775434
8.21469 12.02724 7.52264 1.079359 3.275336 -0.828030
5.12598 13.11483 7.61378 1.530006 0.612811 -2.600192
9.08492 14.32519 13.26515 4.342303 1.393733 -1.129393
7.57170 14.23562 9.60623 -3.134712 1.647962 -1.710100
10.64610 0.23836 13.46291 -4.022455 0.187834 0.020043
10.75513 15.37656 10.79017 1.595365 1.725858 3.113866
7.80156 16.73467 11.66738 0.805227 -3.547805 -1.231459
9.77404 12.42930 15.47191 -2.084651 2.132071 -3.028473
14.91120 2.59523 5.48938 3.804166 0.311472 -0.269753
13.57775 3.44170 0.49821 -3.141009 -0.827349 1.854617
16.95332 5.11127 5.28389 -3.622665 -0.025189 -0.954768
0.10308 2.79760 3.13648 -0.195325 3.897453 0.009222
14.55316 4.96501 3.27973 -0.710155 -4.021442 -1.069287
14.97031 0.54476 8.07030 -0.818037 3.720042 -1.423328
13.04333 0.66388 10.66552 0.499885 -2.352933 -2.965202
14.62053 2.52192 13.26190 2.071108 1.732693 2.970797
13.77975 3.38694 9.23896 -2.205438 -1.819704 2.373111
14.32488 5.37154 14.80496 3.299524 0.841887 -1.146537
14.17047 5.35119 11.70691 -1.131793 -4.212086 1.329955
13.60147 0.73594 15.68662 1.417062 3.947360 0.054466
10.82503 2.62760 15.85885 0.696445 -3.241939 -1.175098
12.24346 6.00231 1.66164 4.142375 -0.846725 0.523235
16.88620 8.34517 5.74004 -4.049647 0.329758 -1.714884
14.02648 8.51677 2.48041 -3.290701 -2.524020 0.617399
16.58801 11.56973 5.45211 -3.726186 -0.966233 1.440367
16.25872 9.74073 3.08893 2.532166 1.896565 3.236896
13.95674 9.60976 5.33308 1.524694 -1.445154 -3.252533
10.73503 7.61781 8.16373 -0.465515 -3.559195 -3.677439
11.62366 5.77776 9.82064 3.129740 -2.692692 -0.025605
15.02069 8.54008 15.24345 4.069053 -1.114390 -1.496995
12.60508 9.01793 8.59054 -0.828931 0.906459 3.125285
16.92747 11.19814 15.33946 -3.841714 0.300916 -2.405443
0.84399 8.80275 13.65609 -2.185514 3.272101 -1.356781
15.21288 6.41570 0.52154 -2.754002 2.507864 -2.296485
14.83864 14.34253 5.32051 3.521651 -0.601427 0.619527
13.96710 15.20376 16.91555 -1.549215 -2.777448 1.310192
16.95640 0.05497 5.49099 -3.512932 0.033892 0.078240
0.48660 14.73725 3.40394 -0.421491 4.118423 -0.510185
14.99872 16.36208 2.84084 0.299566 -3.482055 1.006961
14.04839 11.93143 7.52241 0.580180 3.695163 0.086964
11.17312 13.55049 7.62212 0.756692 -3.932207 0.206826
11.94849 11.85418 10.14905 2.164681 -1.212073 -3.086665
16.20236 13.57692 13.32677 -1.766932 2.199017 2.846597
13.63688 14.61751 9.42375 -3.524361 -1.049188 1.178487
16.27430 16.78470 14.08927 -3.395078 0.459613 -1.015105
16.34997 15.64450 11.05713 1.875032 0.708998 3.548571
13.54028 15.31793 12.64302 2.483542 0.966860 -3.223354
14.17210 12.38970 15.48055 1.827788 3.637892 0.004304
12.03231 14.28465 14.40021 -1.336830 -3.107794 2.042385
2.77667 4.86904 2.92058 -0.133853 -2.541143 0.395620
0.64359 12.32667 1.86318 0.580907 0.721542 -0.173072
5.25457 2.12022 15.97909 0.480321 -2.316457 -0.420943
6.01944 3.94568 7.17486 -2.679926 5.421690 -0.379161
0.60507 11.31042 11.92919 3.472947 0.294707 -0.391939
4.67541 13.56037 16.06987 -0.245267 -0.301375 -0.038903
2.13730 15.33379 9.62090 -1.886883 5.233691 1.194525
8.74583 10.80269 4.57670 0.666924 -3.556481 1.393383
8.65143 2.41955 3.15104 -0.813671 -3.066009 -0.242949
7.56111 14.93489 6.50060 1.730534 -1.986211 1.119432
11.90924 0.96074 1.27558 0.860644 0.061150 -0.623582
12.56660 6.83675 4.66352 -8.916207 5.414517 -3.048383
13.56193 7.36911 10.09184 1.282076 -1.002866 -0.679302
13.63989 9.58374 11.43231 -3.048615 0.589075 0.118498
2.01915 3.93607 15.49806 -0.703126 0.820902 0.219128
0.81088 8.56597 10.60613 0.817501 -0.041165 1.357113
8.29854 4.36781 7.21958 2.789802 -3.593085 -1.326532
6.30714 10.14300 16.65777 -2.362576 -3.804434 -1.223826
8.18230 16.17612 2.73230 -0.186829 -1.053563 -3.068832
7.96880 0.00635 4.90219 -0.879556 2.020491 2.008306
4.05769 7.05771 9.69453 -1.586859 -0.279715 -0.193798
1.29870 3.16434 11.80608 1.990012 -0.918773 -0.987620
7.42480 6.80723 13.34710 1.842649 -0.207204 1.121341
4.86384 9.23848 5.08408 -1.297619 -0.178430 0.986439
2.02920 9.37226 1.26834 -1.680109 -1.693453 0.543205
15.50967 6.31488 7.96713 0.353715 -1.017909 0.378372
1.59242 7.89384 7.67051 -0.879365 -1.199532 -0.323761
1.02016 10.76973 8.69755 -0.853937 0.852515 -0.990259
2.84098 13.68895 9.03297 2.815784 -6.847911 -3.243659
7.43285 10.75212 2.64636 -1.611395 -1.638879 -2.987778
7.04455 11.96772 0.19166 2.565786 5.425108 2.248516
9.76704 12.84056 4.73332 4.262694 5.933398 0.648342
8.09586 15.12496 16.16752 1.384119 -0.905516 0.604491
15.14368 13.10808 2.19490 0.475192 0.483768 -0.826460
5.33264 9.80925 9.85017 -0.295748 1.054621 0.756302
7.00781 12.79281 13.81727 -0.813234 -1.956193 -0.285683
12.12034 14.72985 2.61086 -0.665006 2.143301 0.793398
11.72532 1.30163 7.69695 0.731209 0.070808 -1.233536
0.10121 4.74230 13.15623 -3.138197 1.696406 1.760830
14.17442 6.67862 4.84166 13.933660 -0.687812 1.518997
15.29729 10.50418 12.57935 -0.027489 0.770410 4.313210
12.78486 8.35902 16.47297 0.562215 0.529201 -0.028357
11.62105 12.89750 0.35596 0.235510 0.237496 0.546174
3.29211 5.42504 2.15089 0.502553 0.168152 -0.617121
1.68989 12.45955 2.12269 1.531191 -0.590556 -0.254614
4.61904 2.41624 16.82284 -0.114243 -0.162737 0.148809
2.22562 5.59679 3.50347 -0.404292 0.218955 0.550285
0.22774 11.67673 1.10760 0.166965 -1.208832 -1.272961
5.57895 3.01882 15.46353 0.156701 0.260147 -0.270340
6.10335 8.98285 4.66978 0.396993 0.317892 -0.606994
2.28832 10.09191 0.17268 -0.264123 0.895511 -0.086556
15.01393 7.45201 8.51413 0.442862 0.359879 -0.796137
2.43805 8.88870 7.40406 0.859481 -0.158811 0.076006
2.00393 10.46134 9.57542 0.474703 0.996389 -0.428564
3.97629 12.98429 9.14675 1.063011 -1.620879 -0.633549
6.92859 11.98540 2.88370 -0.543979 -0.138255 0.104094
7.27878 12.53621 1.36044 1.128327 2.566454 0.323552
8.50808 13.23805 4.53697 -0.250014 -0.055117 0.335077
6.99475 15.71443 15.68725 -0.351286 -0.839801 -0.442255
14.42421 12.31341 2.96879 -1.083681 0.080996 0.469997
5.89931 10.03901 8.65687 0.914226 -0.124774 -0.032949
6.90228 13.94977 13.16325 0.293626 0.624102 0.407096
11.94330 13.48540 3.05554 0.659031 -0.390417 -0.062646
10.64361 1.05729 8.43788 0.006309 -0.093441 0.894961
0.35744 5.83887 12.43271 -0.568987 0.396112 -0.229031
13.52202 5.52907 5.10121 3.875831 -2.752291 2.075939
16.00426 10.25540 11.48879 0.508606 -0.556486 0.219475
11.48213 8.12308 16.37012 -0.758973 -0.639451 0.606747
11.71743 11.56252 0.28687 0.411669 -0.354402 -0.761472
6.98193 4.06778 6.74773 -2.249512 0.224601 -0.742831
6.06699 3.77043 8.24707 1.034342 2.388692 0.871905
5.54927 3.08931 6.67973 0.003632 1.919388 -2.799496
16.93608 11.44582 12.74196 0.256475 1.020049 0.591814
1.37995 12.07550 11.98099 0.403702 0.366507 -0.055633
0.07519 11.40691 10.99685 -0.118954 0.422972 -0.556043
5.72813 13.50889 15.74909 -0.721615 0.252108 0.004437
4.31396 14.59356 16.01124 -0.164169 0.009538 -0.111352
4.60971 13.22303 0.11055 -0.079341 0.050601 0.057472
1.48392 14.58055 9.19343 -2.550909 1.366794 0.567734
2.50996 15.99449 8.83195 0.072844 0.355670 -0.063494
2.98190 14.86285 10.12509 0.310914 2.059063 2.309591
7.85658 10.27665 4.25745 -0.170717 -1.092129 1.427424
8.47972 11.48450 5.35799 -1.176277 -0.950823 0.662123
9.16216 11.38508 3.74339 -0.327162 -1.494218 -0.120769
9.56451 2.40402 3.74963 0.015865 -0.742563 -0.962359
8.81234 1.87425 2.21731 0.762565 -0.160231 0.535702
8.39054 3.45289 2.96973 0.984193 0.116149 0.266516
6.92754 15.51568 7.14170 -1.286171 0.517548 1.257621
7.34859 14.09418 5.83694 -0.508584 -0.846281 -0.045039
6.96436 15.45468 5.75120 -0.481917 0.544984 -0.606803
12.60134 1.13264 2.11455 -0.062408 -0.022141 -0.109736
10.91913 1.28757 1.53754 -0.613377 0.238605 0.206775
11.89977 16.89953 1.02668 -0.070302 -0.257534 -0.169259
13.04774 6.09652 3.99703 -3.699912 -0.404529 -2.640304
12.93319 6.73488 5.69464 -3.474886 0.785516 2.039479
11.48402 6.69421 4.66267 -1.036016 -0.617694 0.253088
14.08704 8.29791 9.95822 0.527421 -0.206974 -0.618020
12.93398 7.42949 10.97826 -0.526055 -0.510408 -0.372450
14.26247 6.55827 10.20047 0.430213 -0.472161 0.332422
13.43450 10.08993 12.39892 -1.256984 -0.357736 -0.908357
13.78611 8.53762 11.60958 0.251746 0.179736 0.954849
14.53336 9.99581 10.99717 -0.840672 -0.081243 -1.635509
2.25779 4.19952 14.46239 -0.560587 -0.253097 0.357379
2.90442 3.57612 16.00953 -0.056065 0.005770 0.054143
1.25587 3.17378 15.51610 -0.739949 -0.027333 -0.172787
1.35683 7.62004 10.57779 -0.248676 -0.198204 0.094837
16.74269 8.37065 10.69755 -0.281202 -0.155369 0.019603
1.01084 9.08524 9.66350 -0.344582 -0.864913 0.452827
7.88697 5.14784 6.54393 -0.783234 -1.516571 -4.007989
7.71448 4.31973 8.14788 -0.737920 -3.234012 1.174053
9.38010 4.56689 7.42393 2.712415 -3.439984 -1.481722
5.69202 11.04815 16.43171 -0.543731 -2.027062 -0.683126
7.35707 10.35476 16.46677 0.276929 -1.712452 -0.660386
5.96925 9.32672 16.02935 -0.262107 -0.574556 -0.419858
8.72045 15.96676 1.80671 0.012363 -0.241837 -0.454302
8.65185 0.02057 3.22019 0.252197 -0.345544 -1.175354
8.23207 15.30614 3.38065 0.452431 -0.354534 -0.292265
9.02432 16.92592 4.67898 0.370077 -0.215549 0.806218
7.42861 16.14667 4.49854 0.032574 0.572935 0.670571
7.82845 0.05787 5.97610 0.153377 0.252625 0.247862
4.83013 6.31287 9.81404 -0.135685 -0.188092 0.386317
4.46309 7.91140 9.15502 -0.345178 -0.190629 0.052839
3.68177 7.35793 10.67720 0.010578 0.098604 0.093398
1.42895 2.09261 11.65307 0.375990 0.055722 -0.028827
1.57434 3.38782 12.84642 0.399567 -0.558709 -0.583092
0.26255 3.43645 11.62391 0.264498 -0.608434 -0.660114
6.56122 6.89714 14.01856 0.611225 -0.064246 -0.280429
7.40400 7.56151 12.55278 1.008924 -0.692805 0.479075
7.43232 5.84144 12.88533 0.160251 -0.634879 -0.126918
-----------------------------------------------------------------------------------
total drift: 0.033869 0.025414 -0.066788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.0290187754 eV
energy without entropy= -1798.9686381657 energy(sigma->0) = -1799.00889191
d Force = 0.2529384E-01[ 0.253E-01, 0.253E-01] d Energy = 0.2529567E-01-0.184E-05
d Force =-0.6684426E-01[-0.669E-01,-0.668E-01] d Ewald =-0.6684405E-01-0.202E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 71 -------------------------------------------
--------------------------------------------
Iteration 71( 1) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 71( 2) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 71( 3) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 71( 4) number of electron 1312.0000243 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9515289 -503.5526625 -538.7521334 -5.8784907 -3.5156529 40.2680964
in kB -172.4962647 -164.2134460 -175.6923376 -1.9170333 -1.1464888 13.1318199
external PRESSURE = -170.8006828 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.89 kB
total pressure = -167.91 kB
Total+kin. -169.490 -161.421 -172.835 -2.117 -0.954 13.086
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12361 1.34399 16.78425 0.202485 -0.721438 0.042469
4.13906 1.63361 6.54824 -2.328510 -0.975217 -1.492493
1.38095 3.74903 1.97390 -1.232592 -0.293402 -0.749140
4.15932 4.05735 4.13810 0.802705 0.486533 1.251667
1.77556 1.76758 8.61440 0.009014 0.967925 0.078798
4.09224 1.03212 14.66316 -0.980372 -0.755335 -1.360589
2.40349 4.13230 10.64711 0.685807 0.818687 -1.531820
4.58176 3.98354 13.03592 0.241785 -0.089933 -0.454327
1.39562 5.48039 16.38443 -1.158438 1.135518 0.794414
4.99497 5.44663 6.84585 -2.405579 1.280526 -1.055422
0.97970 10.59702 2.66103 -0.665874 -0.149626 2.157946
3.99354 10.73287 3.83799 -1.105775 1.028968 -1.770374
2.62995 6.34494 8.69300 0.751477 -2.270679 -0.139370
3.99783 6.59499 15.27530 -0.737517 0.423630 0.556821
1.40155 9.62055 12.04690 1.075136 -0.695229 1.695930
4.21245 9.19527 13.33839 -0.220414 0.316682 -0.502429
1.24414 13.26397 0.27470 -0.170397 1.158945 -0.986152
4.00763 13.25946 5.88437 -1.349090 -0.477643 -0.247753
1.52811 15.85474 2.12733 -0.346044 0.243339 -0.140743
4.10751 16.17526 4.30117 -0.367482 0.042858 -0.363460
1.48689 12.63323 7.77780 -0.661884 -0.331765 -3.362785
3.62914 12.44537 15.00123 -1.481591 -0.737191 -1.298025
1.20405 16.34102 10.87257 -2.674993 2.422286 2.582705
3.83830 15.29250 12.83238 -0.697233 -0.091480 0.273397
6.88108 1.21169 16.74631 0.791936 -0.828032 0.216682
8.16565 2.78737 6.40888 1.661094 -4.966019 -1.680785
7.01180 3.81353 2.00542 -0.797226 0.407998 -1.117403
10.06031 4.15636 4.24856 0.539773 -0.129946 -0.441554
6.65237 1.48791 8.77152 1.004345 -1.303298 1.462348
9.64484 1.55779 14.56491 0.096673 0.156853 -0.419732
7.19027 3.98447 11.03357 0.137937 -0.605945 0.458478
9.97571 4.17291 12.52937 0.323867 0.323888 0.173512
6.73047 6.66238 0.02234 0.718914 -0.238928 0.580899
9.77709 6.67194 6.79591 2.045330 3.059110 -0.316996
6.05935 9.65050 1.45445 -2.281664 -1.656272 0.424625
10.02309 9.58445 5.20489 0.928103 -0.439575 0.557643
7.09470 6.38492 8.92257 -1.926539 1.724029 1.562283
8.99204 7.03192 14.35469 1.973287 -0.039986 0.721295
6.78074 9.00810 11.19367 2.240959 0.061195 0.564469
9.73886 10.00291 12.45844 0.182059 -0.316590 -0.565895
8.04806 13.04935 15.66478 2.357712 0.899029 -0.748974
10.01635 12.21459 6.75818 0.512341 -0.219210 3.024687
6.37966 16.55803 2.34522 -1.650031 0.357504 -1.289775
7.27982 1.58452 4.11635 -2.025876 0.156717 0.084466
7.09665 13.61818 7.76469 0.348033 -1.853171 1.877974
10.46270 13.16887 13.94293 0.150305 -0.206177 0.177614
6.57613 15.69192 10.38983 0.698212 -0.871067 -0.559315
9.59542 15.92258 12.30519 0.381866 -0.360388 -0.002896
12.48531 1.94900 16.78395 0.802108 1.025137 -1.354154
16.02275 1.43944 6.61854 0.309004 -0.068861 0.281112
12.97451 4.37114 2.17347 -0.661080 -0.486143 -1.646498
15.86395 3.84004 4.27203 1.255256 -0.255850 0.287082
13.43726 1.47286 8.95274 1.420346 0.188346 2.370867
15.24577 1.38209 14.76331 -0.673759 -0.593323 0.051236
12.79721 4.42060 10.67450 -0.609410 0.473708 -0.208817
14.98725 4.45883 13.25740 -2.442810 0.699121 0.172739
13.58582 7.26019 1.11405 0.708489 -0.909790 1.188981
15.95404 6.64595 5.90560 4.257109 0.608801 0.231764
12.95540 8.57639 4.05399 0.153756 4.367930 -2.301369
15.87151 9.80580 4.92721 0.689865 -0.356634 -0.922389
12.47418 7.05198 8.59880 -4.134901 2.332159 2.375766
15.51013 6.68251 15.65482 -0.380064 -0.357630 0.152871
12.18874 9.87440 10.27098 -2.349885 0.400643 -2.896283
16.31066 9.70981 14.27203 2.237948 -1.341099 2.323444
13.00882 13.74309 15.99271 1.344019 0.143530 -1.298782
15.55887 12.87236 6.47711 0.183379 0.592941 -0.080019
14.09874 14.92585 1.84351 0.383167 0.830080 -0.635680
16.05084 15.64133 4.31330 0.061796 -0.248190 -1.057967
12.71589 12.95755 8.67078 -0.781639 0.010425 0.412351
15.96300 12.85960 15.13317 0.188596 -0.348114 0.218752
12.74150 15.72487 10.85479 0.392988 0.525101 0.219142
15.55621 15.38861 12.82078 0.340641 -0.108834 -0.957293
0.33767 16.97260 1.02244 3.864077 0.452609 -0.128352
3.19197 2.99700 5.50900 3.814809 -1.082552 -0.590157
2.26626 2.50944 0.80077 -4.063513 -0.351934 0.850907
4.97426 5.58372 4.98477 -1.451654 -2.723898 2.043387
5.56743 2.98019 3.19254 -1.222553 7.245302 -0.509472
2.81674 0.57603 7.54472 0.181714 4.115894 0.354770
0.40312 2.60216 7.47132 0.040528 -3.911946 0.577737
0.92107 1.10373 10.22149 2.039787 -2.538951 -2.784285
3.98505 2.09333 12.97740 1.355362 1.940874 3.175068
3.04314 3.05605 9.23456 -3.844918 -0.946173 1.415424
4.06608 4.68089 14.77918 3.102844 3.345735 -3.373761
6.49805 4.10849 12.84589 -2.878849 -0.749380 -3.221846
3.80924 4.98099 11.62436 -0.764171 -3.910528 1.418982
2.18764 0.49882 15.28877 1.345993 2.525159 1.927138
16.53446 2.37377 15.99339 0.204949 -3.958966 -0.857326
0.41971 4.96747 0.90829 3.909493 -1.191729 -0.721411
4.82037 12.46799 4.30057 -3.020767 -1.151882 2.250616
4.25096 10.16929 1.98620 3.627879 0.768138 2.682986
2.09068 10.81380 4.20999 1.884379 -0.926352 -3.872074
3.25213 5.10685 7.45340 2.509727 3.296119 0.848474
1.46284 5.48557 9.85503 3.732610 -1.022886 -0.730103
3.09774 7.77834 14.06757 4.660287 -0.002229 1.142088
4.72096 10.70847 14.65255 -3.472012 -0.080865 -2.356963
5.84144 8.26005 12.70162 -3.454728 4.845302 -2.000056
3.28430 9.88835 11.90751 -1.479611 -2.100131 3.568294
2.91084 6.55517 16.80472 -0.214197 -1.719777 -3.867054
0.31203 6.41706 15.15709 -1.770264 -0.554140 4.547235
3.33554 15.05396 5.61031 3.140584 -1.127368 -2.299242
2.44777 14.65487 0.89774 -3.892950 -0.243620 1.298454
5.14263 0.53321 5.29167 -4.355688 -0.995122 1.258099
5.27840 15.27823 3.15396 -0.456381 3.854159 1.073139
2.75221 0.01893 3.16104 0.398442 -3.872012 0.267379
2.36330 12.28161 6.13120 1.967788 2.996570 2.812227
16.84201 13.65058 7.62874 1.069930 -3.328252 -1.808619
3.09667 13.44772 13.37564 2.175166 1.390852 1.673331
4.92147 16.27606 14.17936 -3.693713 1.328074 -1.791987
4.85937 14.87208 11.13769 0.993895 2.159448 1.786240
2.21509 16.42503 12.54316 1.331282 -2.328069 -2.592003
2.05495 11.95465 16.04016 2.230920 3.625206 0.385565
16.70169 14.04118 16.42627 1.632183 -3.951593 -1.212138
6.17102 16.62830 0.52409 1.190290 3.171078 1.963538
9.56732 2.59761 5.25659 -0.747938 2.938141 4.409297
7.90473 2.31157 1.09952 -5.087923 0.373626 -4.303040
10.91111 5.49903 5.58217 -3.825304 -0.958728 0.433719
11.54470 3.33316 3.09729 0.826899 3.609170 0.254412
8.43274 4.95514 3.12072 0.227203 0.182015 0.261326
8.18329 1.43175 7.68836 -3.148519 2.432232 0.105188
5.29468 2.55001 7.90729 -2.207743 -10.131839 3.126235
5.98135 16.75687 8.91173 2.400439 1.405553 2.464017
8.83214 2.86803 13.42516 4.025821 -0.021514 0.468034
7.18140 2.09250 10.55930 -1.138657 2.866210 -2.592323
10.41283 5.74901 13.71946 -2.989869 -0.729721 -1.069881
11.66985 3.31710 11.87508 -1.207099 3.755436 -0.900442
8.97430 4.70954 11.01979 -2.116803 -2.610977 2.863590
8.15354 0.51886 15.38299 0.556541 3.929634 0.895217
6.13571 4.84197 0.50438 2.489905 2.207210 1.330279
8.96036 7.96729 5.66788 3.742399 0.324092 1.350866
6.46128 7.75555 1.65138 -0.205657 1.234801 -3.397353
10.80301 10.47122 6.67602 -2.690327 1.692033 -2.239696
11.26721 9.37709 3.69337 1.122129 -1.141761 3.789657
8.48491 5.58312 7.81471 1.904476 15.580645 7.781933
5.79300 7.01047 7.71968 1.586335 -3.645541 0.025535
6.14587 4.99784 9.86787 4.190211 -0.084655 1.211411
9.69492 8.95229 14.20731 -0.918652 -1.372242 -2.554880
7.89420 7.69823 10.21258 -3.549435 -0.156546 -0.658922
10.88800 11.70062 12.64625 -2.837488 -0.325470 2.364658
10.60004 9.00701 11.05452 0.993172 3.913174 1.712792
7.91951 10.46549 11.86500 1.469310 -3.939630 -0.079219
8.62650 6.65749 16.34168 -2.938201 0.816375 -1.835903
5.69600 7.36099 15.60954 -2.098596 -3.090017 2.227441
6.70875 2.66672 5.42732 4.284296 -2.600024 -1.703843
5.95330 1.15841 3.01299 3.063646 -6.459455 -0.774979
8.21474 12.02716 7.52259 1.079452 3.275648 -0.827289
5.12596 13.11484 7.61376 1.530962 0.612566 -2.600598
9.08492 14.32527 13.26516 4.341991 1.393207 -1.129319
7.57170 14.23558 9.60633 -3.134827 1.648201 -1.710449
10.64610 0.23838 13.46287 -4.022596 0.187825 0.020376
10.75514 15.37650 10.79025 1.595067 1.725772 3.113657
7.80154 16.73465 11.66737 0.804904 -3.547741 -1.231598
9.77399 12.42934 15.47186 -2.083702 2.131729 -3.028142
14.91126 2.59520 5.48937 3.803937 0.311399 -0.269847
13.57773 3.44165 0.49817 -3.141347 -0.827714 1.854421
16.95332 5.11123 5.28391 -3.624300 -0.022269 -0.954733
0.10317 2.79754 3.13656 -0.195650 3.897613 0.008530
14.55316 4.96493 3.27971 -0.709931 -4.021052 -1.068639
14.97031 0.54471 8.07025 -0.817630 3.720067 -1.423515
13.04331 0.66386 10.66549 0.500029 -2.353164 -2.965208
14.62055 2.52194 13.26199 2.070911 1.732357 2.970469
13.77969 3.38698 9.23888 -2.204799 -1.819931 2.373440
14.32494 5.37152 14.80500 3.299174 0.842061 -1.146757
14.17050 5.35123 11.70690 -1.131639 -4.212429 1.330665
13.60139 0.73602 15.68662 1.417010 3.946721 0.054748
10.82505 2.62759 15.85891 0.696787 -3.241822 -1.174706
12.24344 6.00234 1.66168 4.142975 -0.847768 0.523187
16.88617 8.34511 5.74005 -4.049272 0.329267 -1.714906
14.02643 8.51687 2.48044 -3.289860 -2.524468 0.617714
16.58796 11.56980 5.45210 -3.726022 -0.966432 1.440624
16.25868 9.74074 3.08898 2.532357 1.896489 3.237232
13.95676 9.60970 5.33310 1.524995 -1.446199 -3.252174
10.73500 7.61780 8.16374 -0.461251 -3.559766 -3.678563
11.62367 5.77771 9.82064 3.129876 -2.691506 -0.026943
15.02074 8.54010 15.24346 4.069208 -1.114564 -1.497286
12.60508 9.01793 8.59052 -0.828640 0.906010 3.125950
16.92744 11.19816 15.33948 -3.841660 0.301398 -2.405135
0.84402 8.80274 13.65607 -2.185450 3.272182 -1.356851
15.21283 6.41571 0.52149 -2.753291 2.507750 -2.296022
14.83864 14.34250 5.32051 3.521481 -0.600844 0.619105
13.96709 15.20374 16.91566 -1.548747 -2.776461 1.309841
16.95639 0.05498 5.49099 -3.513096 0.033577 0.078011
0.48660 14.73731 3.40398 -0.421811 4.117900 -0.510043
14.99875 16.36201 2.84080 0.298563 -3.481441 1.006490
14.04833 11.93147 7.52243 0.580091 3.694931 0.086812
11.17312 13.55048 7.62209 0.756470 -3.932421 0.207065
11.94857 11.85422 10.14910 2.164214 -1.212346 -3.087125
16.20237 13.57696 13.32680 -1.767102 2.198773 2.846497
13.63682 14.61750 9.42371 -3.524377 -1.049395 1.178618
16.27426 16.78473 14.08920 -3.394942 0.459506 -1.014575
16.34994 15.64458 11.05711 1.874938 0.708384 3.549154
13.54028 15.31799 12.64297 2.483652 0.966487 -3.223083
14.17208 12.38971 15.48057 1.826934 3.637795 0.004447
12.03228 14.28465 14.40021 -1.336136 -3.107354 2.042391
2.77673 4.86902 2.92061 -0.135427 -2.543520 0.395218
0.64370 12.32669 1.86318 0.579929 0.721658 -0.172620
5.25459 2.12018 15.97909 0.477187 -2.316679 -0.417602
6.01947 3.94582 7.17480 -2.682562 5.418017 -0.381109
0.60514 11.31043 11.92920 3.483125 0.294404 -0.396251
4.67536 13.56036 16.06979 -0.240639 -0.297684 -0.036741
2.13728 15.33385 9.62092 -1.884290 5.238825 1.199439
8.74587 10.80262 4.57675 0.670845 -3.557930 1.384881
8.65147 2.41949 3.15097 -0.810894 -3.067071 -0.242894
7.56112 14.93485 6.50058 1.732778 -1.990663 1.112179
11.90927 0.96075 1.27557 0.869672 0.058928 -0.622324
12.56649 6.83668 4.66348 -8.895231 5.412205 -3.046832
13.56194 7.36909 10.09190 1.275345 -1.004847 -0.677804
13.63988 9.58371 11.43228 -3.059608 0.598584 0.125023
2.01915 3.93605 15.49798 -0.702890 0.825911 0.218786
0.81083 8.56598 10.60616 0.819678 -0.042453 1.352986
8.29859 4.36781 7.21959 2.794996 -3.584115 -1.325297
6.30717 10.14293 16.65776 -2.368487 -3.795705 -1.223248
8.18230 16.17619 2.73231 -0.186354 -1.054766 -3.071462
7.96880 0.00623 4.90227 -0.885131 2.021827 2.004341
4.05774 7.05767 9.69459 -1.591052 -0.276593 -0.194746
1.29879 3.16439 11.80602 1.992322 -0.925692 -0.984456
7.42473 6.80716 13.34712 1.841525 -0.196311 1.124157
4.86390 9.23849 5.08402 -1.301400 -0.177679 0.988283
2.02924 9.37223 1.26842 -1.680597 -1.692871 0.542966
15.50965 6.31484 7.96715 0.349250 -1.012716 0.380479
1.59242 7.89384 7.67050 -0.880009 -1.200431 -0.323329
1.02013 10.76972 8.69752 -0.849590 0.851937 -0.986559
2.84104 13.68894 9.03295 2.822359 -6.853685 -3.242353
7.43286 10.75215 2.64636 -1.612748 -1.633996 -2.985836
7.04455 11.96774 0.19164 2.562876 5.420093 2.243007
9.76705 12.84055 4.73335 4.264190 5.933005 0.649067
8.09585 15.12500 16.16752 1.384668 -0.906206 0.604473
15.14365 13.10808 2.19482 0.478806 0.487554 -0.830327
5.33259 9.80923 9.85019 -0.295038 1.054636 0.755305
7.00786 12.79279 13.81731 -0.812721 -1.959456 -0.284821
12.12031 14.72986 2.61082 -0.664764 2.143950 0.793054
11.72532 1.30169 7.69694 0.732401 0.071259 -1.235254
0.10120 4.74235 13.15625 -3.144707 1.698729 1.759341
14.17447 6.67860 4.84168 13.916363 -0.692198 1.512171
15.29735 10.50418 12.57937 -0.027829 0.770153 4.322027
12.78488 8.35898 16.47298 0.567192 0.530508 -0.028205
11.62110 12.89752 0.35595 0.234886 0.237276 0.545821
3.29182 5.42520 2.15092 0.504745 0.168970 -0.619122
1.69000 12.45952 2.12256 1.532878 -0.590899 -0.254174
4.61904 2.41613 16.82302 -0.112251 -0.163326 0.145595
2.22558 5.59668 3.50337 -0.405783 0.220399 0.552568
0.22825 11.67651 1.10763 0.166773 -1.209914 -1.274758
5.57886 3.01876 15.46351 0.157111 0.261544 -0.270607
6.10322 8.98284 4.66966 0.400859 0.317161 -0.608404
2.28812 10.09202 0.17280 -0.263895 0.895257 -0.086919
15.01397 7.45226 8.51427 0.445162 0.355277 -0.798416
2.43805 8.88864 7.40410 0.860173 -0.157729 0.075690
2.00424 10.46145 9.57542 0.470247 0.997013 -0.432003
3.97638 12.98412 9.14659 1.058601 -1.621538 -0.635502
6.92857 11.98567 2.88359 -0.542362 -0.142551 0.103408
7.27872 12.53621 1.36021 1.129223 2.568160 0.327909
8.50815 13.23801 4.53692 -0.251443 -0.054601 0.334946
6.99463 15.71420 15.68724 -0.351774 -0.838933 -0.442287
14.42446 12.31341 2.96857 -1.087427 0.077170 0.474043
5.89920 10.03905 8.65683 0.913835 -0.124940 -0.032041
6.90191 13.94950 13.16312 0.293680 0.626986 0.405926
11.94333 13.48545 3.05547 0.658637 -0.391527 -0.061914
10.64367 1.05697 8.43775 0.005268 -0.093965 0.895677
0.35716 5.83893 12.43269 -0.569520 0.394944 -0.227519
13.52212 5.52908 5.10139 3.874088 -2.751491 2.074196
16.00426 10.25549 11.48903 0.511121 -0.557537 0.215161
11.48238 8.12284 16.36996 -0.763521 -0.640506 0.606341
11.71765 11.56256 0.28676 0.411500 -0.354317 -0.761106
6.98183 4.06770 6.74748 -2.247369 0.226158 -0.742103
6.06662 3.77062 8.24701 1.034460 2.387901 0.871756
5.54929 3.08947 6.67955 0.003530 1.921101 -2.795799
16.93665 11.44599 12.74187 0.248418 1.020806 0.600788
1.38008 12.07547 11.98087 0.404376 0.365678 -0.056382
0.07517 11.40709 10.99709 -0.121300 0.423070 -0.560362
5.72830 13.50896 15.74909 -0.727090 0.252674 0.005430
4.31380 14.59366 16.01150 -0.162639 0.005766 -0.111800
4.60973 13.22286 0.11048 -0.079308 0.050905 0.056054
1.48398 14.58066 9.19340 -2.549865 1.367131 0.568079
2.51007 15.99470 8.83202 0.071387 0.352852 -0.061065
2.98192 14.86318 10.12538 0.305171 2.059609 2.304265
7.85657 10.27675 4.25765 -0.172788 -1.093630 1.425192
8.47976 11.48433 5.35773 -1.177990 -0.943993 0.670169
9.16223 11.38524 3.74348 -0.328245 -1.497005 -0.119679
9.56454 2.40390 3.74973 0.014479 -0.743721 -0.963040
8.81235 1.87397 2.21723 0.762038 -0.157078 0.538248
8.39090 3.45300 2.97006 0.981196 0.116912 0.263294
6.92765 15.51553 7.14155 -1.290083 0.521406 1.262197
7.34864 14.09395 5.83703 -0.507954 -0.843935 -0.043805
6.96430 15.45466 5.75112 -0.480392 0.542752 -0.605140
12.60156 1.13263 2.11459 -0.065991 -0.022768 -0.113176
10.91936 1.28773 1.53730 -0.619483 0.240120 0.209483
11.89978 16.89952 1.02664 -0.070649 -0.256579 -0.168908
13.04774 6.09631 3.99690 -3.700194 -0.403345 -2.636816
12.93299 6.73511 5.69476 -3.471575 0.782819 2.038105
11.48384 6.69420 4.66282 -1.038004 -0.618211 0.255127
14.08693 8.29770 9.95829 0.531510 -0.199085 -0.619380
12.93385 7.42951 10.97824 -0.526449 -0.509857 -0.372331
14.26224 6.55828 10.20058 0.434628 -0.476991 0.332512
13.43428 10.09002 12.39909 -1.254062 -0.361991 -0.917210
13.78636 8.53788 11.60971 0.251691 0.171423 0.955511
14.53316 9.99580 10.99724 -0.835691 -0.077880 -1.636848
2.25772 4.19969 14.46233 -0.560081 -0.253765 0.358113
2.90429 3.57624 16.00960 -0.053292 0.004627 0.054439
1.25597 3.17383 15.51605 -0.742829 -0.030220 -0.172902
1.35694 7.62010 10.57741 -0.249739 -0.197386 0.096750
16.74266 8.37052 10.69744 -0.281408 -0.155382 0.019625
1.01093 9.08516 9.66344 -0.345628 -0.864133 0.454450
7.88675 5.14778 6.54364 -0.779219 -1.519341 -4.001108
7.71436 4.31924 8.14785 -0.733724 -3.229842 1.171220
9.38060 4.56684 7.42371 2.700588 -3.437695 -1.482185
5.69163 11.04817 16.43147 -0.536708 -2.033166 -0.679936
7.35704 10.35472 16.46656 0.276802 -1.712056 -0.660378
5.96913 9.32654 16.02963 -0.262003 -0.575495 -0.421364
8.72052 15.96684 1.80673 0.011767 -0.242114 -0.454383
8.65204 0.02048 3.22009 0.252415 -0.342898 -1.172778
8.23202 15.30622 3.38057 0.452681 -0.356273 -0.291012
9.02422 16.92586 4.67920 0.374218 -0.216504 0.804493
7.42844 16.14664 4.49849 0.033886 0.574016 0.671309
7.82832 0.05785 5.97605 0.152925 0.252448 0.250986
4.83011 6.31296 9.81406 -0.132493 -0.191662 0.386879
4.46307 7.91120 9.15478 -0.345207 -0.189745 0.054297
3.68168 7.35781 10.67726 0.011565 0.099402 0.092301
1.42889 2.09257 11.65324 0.377186 0.059509 -0.030296
1.57473 3.38758 12.84645 0.395841 -0.557275 -0.587998
0.26271 3.43660 11.62389 0.267224 -0.609137 -0.658673
6.56123 6.89717 14.01883 0.612981 -0.063533 -0.283965
7.40436 7.56123 12.55245 1.006772 -0.693385 0.481861
7.43224 5.84163 12.88544 0.160121 -0.644410 -0.130217
-----------------------------------------------------------------------------------
total drift: 0.037123 0.025953 -0.063423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.0546728149 eV
energy without entropy= -1798.9948438354 energy(sigma->0) = -1799.03472982
d Force = 0.2564972E-01[ 0.256E-01, 0.257E-01] d Energy = 0.2565404E-01-0.432E-05
d Force =-0.6607586E-01[-0.662E-01,-0.660E-01] d Ewald =-0.6607602E-01 0.157E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 72 -------------------------------------------
--------------------------------------------
Iteration 72( 1) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 72( 2) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 72( 3) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 72( 4) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 72( 5) number of electron 1312.0000243 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0124654 -503.6079769 -538.8167152 -5.8649281 -3.5219674 40.2273528
in kB -172.5161366 -164.2314846 -175.7133983 -1.9126104 -1.1485480 13.1185330
external PRESSURE = -170.8203399 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.89 kB
total pressure = -167.93 kB
Total+kin. -169.505 -161.431 -172.852 -2.114 -0.955 13.074
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12363 1.34393 16.78427 0.202257 -0.720332 0.042112
4.13903 1.63361 6.54826 -2.326941 -0.974697 -1.491787
1.38091 3.74901 1.97390 -1.232005 -0.293400 -0.748700
4.15930 4.05735 4.13806 0.803726 0.486518 1.252059
1.77556 1.76759 8.61445 0.008884 0.967679 0.078219
4.09219 1.03211 14.66317 -0.979996 -0.755389 -1.360267
2.40350 4.13225 10.64710 0.687096 0.820821 -1.533391
4.58170 3.98355 13.03587 0.242421 -0.089744 -0.453780
1.39563 5.48038 16.38447 -1.158398 1.134644 0.793529
4.99500 5.44660 6.84581 -2.406537 1.282176 -1.055916
0.97969 10.59704 2.66103 -0.665489 -0.149271 2.158876
3.99356 10.73288 3.83800 -1.106487 1.028941 -1.770938
2.62997 6.34500 8.69301 0.751420 -2.272260 -0.139255
3.99784 6.59502 15.27529 -0.737917 0.422471 0.556458
1.40149 9.62052 12.04686 1.076493 -0.695414 1.696562
4.21246 9.19523 13.33842 -0.220822 0.317005 -0.503944
1.24411 13.26396 0.27468 -0.169936 1.158882 -0.985530
4.00766 13.25945 5.88434 -1.349261 -0.477614 -0.247891
1.52808 15.85474 2.12731 -0.344993 0.243246 -0.140857
4.10743 16.17523 4.30116 -0.366818 0.043020 -0.363743
1.48692 12.63323 7.77776 -0.663831 -0.331315 -3.362582
3.62919 12.44540 15.00124 -1.482837 -0.738301 -1.299072
1.20408 16.34101 10.87256 -2.676771 2.422609 2.584509
3.83824 15.29255 12.83241 -0.696740 -0.091796 0.273249
6.88102 1.21170 16.74632 0.792493 -0.828354 0.216249
8.16565 2.78735 6.40884 1.662122 -4.965076 -1.678408
7.01180 3.81350 2.00539 -0.795406 0.407097 -1.116376
10.06027 4.15636 4.24854 0.540257 -0.129396 -0.441098
6.65232 1.48790 8.77156 1.004325 -1.302328 1.460973
9.64481 1.55783 14.56490 0.096072 0.156293 -0.419540
7.19027 3.98448 11.03358 0.137701 -0.606281 0.458584
9.97574 4.17291 12.52936 0.323737 0.324100 0.173681
6.73047 6.66238 0.02234 0.719204 -0.238879 0.581272
9.77708 6.67197 6.79590 2.044041 3.057904 -0.315587
6.05934 9.65049 1.45449 -2.280237 -1.655055 0.424016
10.02307 9.58444 5.20494 0.928420 -0.439068 0.556637
7.09470 6.38492 8.92264 -1.926141 1.722061 1.560329
8.99199 7.03191 14.35472 1.973864 -0.040531 0.721865
6.78074 9.00809 11.19366 2.240135 0.061586 0.565033
9.73888 10.00287 12.45840 0.181249 -0.317137 -0.565701
8.04806 13.04934 15.66483 2.356385 0.900763 -0.748348
10.01634 12.21461 6.75827 0.511710 -0.219537 3.022747
6.37964 16.55803 2.34522 -1.649782 0.357982 -1.290111
7.27984 1.58454 4.11636 -2.025389 0.154972 0.084054
7.09663 13.61812 7.76470 0.348192 -1.853008 1.877854
10.46274 13.16891 13.94288 0.148418 -0.206673 0.176883
6.57616 15.69196 10.38982 0.698499 -0.871296 -0.558626
9.59539 15.92255 12.30522 0.382455 -0.359577 -0.003440
12.48531 1.94900 16.78392 0.802858 1.025949 -1.355162
16.02278 1.43942 6.61852 0.308748 -0.068803 0.281721
12.97448 4.37112 2.17345 -0.661089 -0.485129 -1.646272
15.86394 3.84003 4.27205 1.256180 -0.254772 0.287726
13.43728 1.47284 8.95270 1.419931 0.188147 2.371184
15.24577 1.38208 14.76327 -0.673487 -0.592275 0.050908
12.79720 4.42064 10.67450 -0.610210 0.473761 -0.209381
14.98724 4.45881 13.25740 -2.444573 0.698429 0.173149
13.58588 7.26022 1.11407 0.708021 -0.909951 1.189334
15.95406 6.64600 5.90563 4.253873 0.606160 0.227920
12.95541 8.57642 4.05406 0.154969 4.362253 -2.299700
15.87155 9.80576 4.92722 0.688734 -0.356815 -0.922937
12.47412 7.05202 8.59878 -4.129986 2.329405 2.369931
15.51015 6.68252 15.65479 -0.380589 -0.357543 0.153577
12.18874 9.87441 10.27097 -2.351615 0.402346 -2.896402
16.31070 9.70980 14.27200 2.238589 -1.343959 2.326109
13.00883 13.74308 15.99269 1.345456 0.144208 -1.300654
15.55887 12.87233 6.47710 0.183917 0.592509 -0.078861
14.09878 14.92584 1.84348 0.384885 0.830340 -0.635571
16.05086 15.64132 4.31335 0.063314 -0.248678 -1.057133
12.71585 12.95756 8.67082 -0.780751 0.010614 0.412285
15.96297 12.85959 15.13316 0.191361 -0.347994 0.218420
12.74152 15.72485 10.85478 0.392797 0.525384 0.219086
15.55621 15.38861 12.82079 0.340690 -0.107992 -0.958131
0.33766 16.97260 1.02248 3.863916 0.452200 -0.128448
3.19200 2.99706 5.50904 3.814494 -1.082863 -0.590182
2.26621 2.50942 0.80072 -4.063236 -0.352346 0.850841
4.97425 5.58364 4.98477 -1.451919 -2.723266 2.042707
5.56737 2.98022 3.19259 -1.222026 7.242751 -0.509525
2.81675 0.57604 7.54471 0.181862 4.116356 0.354736
0.40313 2.60211 7.47138 0.040670 -3.911828 0.577433
0.92102 1.10371 10.22149 2.040965 -2.539568 -2.783614
3.98505 2.09332 12.97741 1.355044 1.941165 3.174850
3.04314 3.05604 9.23458 -3.845056 -0.946171 1.415403
4.06608 4.68099 14.77918 3.102526 3.345610 -3.373562
6.49801 4.10849 12.84588 -2.878768 -0.749209 -3.221970
3.80919 4.98101 11.62440 -0.763991 -3.910931 1.418841
2.18766 0.49879 15.28873 1.346153 2.525110 1.927145
16.53454 2.37377 15.99335 0.204683 -3.959365 -0.856978
0.41974 4.96748 0.90831 3.909284 -1.191863 -0.721073
4.82036 12.46804 4.30061 -3.020698 -1.151692 2.250982
4.25090 10.16934 1.98624 3.628075 0.767902 2.682914
2.09069 10.81381 4.20997 1.884509 -0.926378 -3.871402
3.25211 5.10688 7.45339 2.510105 3.296133 0.848516
1.46284 5.48559 9.85506 3.732689 -1.023369 -0.730058
3.09776 7.77837 14.06754 4.660475 -0.002173 1.142243
4.72099 10.70853 14.65260 -3.472061 -0.080398 -2.356993
5.84140 8.26013 12.70155 -3.452829 4.843564 -1.999081
3.28431 9.88837 11.90750 -1.479789 -2.100588 3.568383
2.91083 6.55512 16.80466 -0.213930 -1.719273 -3.866500
0.31205 6.41706 15.15717 -1.770373 -0.554261 4.545148
3.33558 15.05402 5.61030 3.140295 -1.127290 -2.299523
2.44780 14.65480 0.89775 -3.893373 -0.242852 1.298216
5.14259 0.53329 5.29166 -4.355746 -0.994980 1.258527
5.27843 15.27825 3.15392 -0.456333 3.853931 1.073261
2.75223 0.01888 3.16096 0.397779 -3.871809 0.267823
2.36326 12.28162 6.13121 1.968320 2.996622 2.812656
16.84198 13.65055 7.62875 1.069471 -3.328054 -1.809348
3.09666 13.44775 13.37564 2.175319 1.391239 1.673007
4.92149 16.27612 14.17932 -3.694327 1.327712 -1.791949
4.85940 14.87208 11.13775 0.993639 2.159736 1.786139
2.21508 16.42501 12.54311 1.331563 -2.328026 -2.591962
2.05497 11.95464 16.04018 2.230492 3.625255 0.385476
16.70173 14.04115 16.42628 1.630751 -3.951361 -1.212454
6.17104 16.62835 0.52404 1.190152 3.170720 1.963603
9.56727 2.59760 5.25666 -0.747140 2.937739 4.406997
7.90473 2.31160 1.09946 -5.087498 0.374150 -4.301760
10.91109 5.49903 5.58211 -3.826152 -0.960470 0.434229
11.54468 3.33316 3.09727 0.826360 3.608001 0.254703
8.43275 4.95514 3.12075 0.227461 0.182348 0.262083
8.18331 1.43179 7.68843 -3.148999 2.432291 0.104428
5.29470 2.54995 7.90730 -2.206405 -10.131836 3.124783
5.98138 16.75699 8.91169 2.400170 1.404798 2.464811
8.83211 2.86806 13.42520 4.025984 -0.021619 0.467894
7.18139 2.09250 10.55931 -1.139036 2.866261 -2.592588
10.41284 5.74903 13.71946 -2.989766 -0.729922 -1.070113
11.66988 3.31711 11.87508 -1.207230 3.755504 -0.900388
8.97429 4.70951 11.01975 -2.116918 -2.610560 2.863758
8.15357 0.51889 15.38298 0.556662 3.929380 0.894973
6.13572 4.84195 0.50439 2.489593 2.206701 1.330450
8.96029 7.96725 5.66789 3.742635 0.323782 1.351575
6.46129 7.75557 1.65138 -0.206216 1.234248 -3.397185
10.80301 10.47123 6.67597 -2.689803 1.691494 -2.238658
11.26720 9.37710 3.69330 1.122431 -1.141159 3.790350
8.48483 5.58312 7.81474 1.901302 15.570046 7.778685
5.79298 7.01042 7.71970 1.586517 -3.644953 0.025848
6.14581 4.99785 9.86791 4.190832 -0.084536 1.211309
9.69491 8.95225 14.20737 -0.918683 -1.371982 -2.555224
7.89421 7.69825 10.21260 -3.549343 -0.156790 -0.659106
10.88805 11.70062 12.64626 -2.837222 -0.324577 2.365122
10.60002 9.00702 11.05448 0.993195 3.912978 1.713055
7.91949 10.46546 11.86494 1.469505 -3.939436 -0.079137
8.62655 6.65746 16.34164 -2.938482 0.816373 -1.836426
5.69600 7.36096 15.60950 -2.098767 -3.089782 2.227647
6.70880 2.66674 5.42736 4.283433 -2.600542 -1.704912
5.95336 1.15832 3.01293 3.062759 -6.456353 -0.774108
8.21479 12.02707 7.52254 1.079427 3.275884 -0.826581
5.12593 13.11484 7.61375 1.530566 0.612317 -2.599960
9.08492 14.32536 13.26516 4.342160 1.392369 -1.129048
7.57171 14.23555 9.60642 -3.135083 1.648606 -1.710573
10.64611 0.23840 13.46283 -4.022550 0.187383 0.020552
10.75515 15.37644 10.79034 1.594765 1.725689 3.113606
7.80152 16.73462 11.66737 0.804647 -3.547675 -1.231705
9.77393 12.42938 15.47181 -2.081639 2.131506 -3.027403
14.91132 2.59516 5.48936 3.803619 0.311178 -0.269803
13.57771 3.44159 0.49812 -3.141392 -0.827968 1.854419
16.95332 5.11119 5.28394 -3.623867 -0.024181 -0.955140
0.10326 2.79749 3.13664 -0.195980 3.897685 0.007844
14.55315 4.96485 3.27968 -0.710048 -4.020559 -1.067814
14.97031 0.54465 8.07020 -0.817468 3.720325 -1.423694
13.04330 0.66383 10.66547 0.500173 -2.353213 -2.965345
14.62057 2.52196 13.26209 2.070735 1.731878 2.970064
13.77962 3.38701 9.23880 -2.204339 -1.819818 2.373595
14.32499 5.37151 14.80505 3.299017 0.842020 -1.147317
14.17053 5.35126 11.70688 -1.132003 -4.212722 1.330612
13.60131 0.73611 15.68662 1.416999 3.945769 0.055071
10.82507 2.62757 15.85896 0.697140 -3.241763 -1.174310
12.24342 6.00236 1.66172 4.143283 -0.848351 0.522744
16.88615 8.34506 5.74006 -4.049017 0.330186 -1.714775
14.02639 8.51696 2.48047 -3.289242 -2.524735 0.617061
16.58791 11.56987 5.45209 -3.725764 -0.966462 1.440758
16.25864 9.74075 3.08902 2.532148 1.896273 3.237322
13.95679 9.60965 5.33312 1.524883 -1.444994 -3.252033
10.73496 7.61778 8.16376 -0.464607 -3.559267 -3.677766
11.62367 5.77766 9.82063 3.130166 -2.691752 -0.025405
15.02079 8.54012 15.24347 4.069204 -1.114602 -1.497473
12.60508 9.01794 8.59050 -0.828007 0.904505 3.125670
16.92740 11.19818 15.33950 -3.841884 0.301673 -2.405654
0.84404 8.80272 13.65605 -2.185660 3.272402 -1.356829
15.21278 6.41572 0.52144 -2.752818 2.507665 -2.295296
14.83864 14.34246 5.32051 3.521238 -0.600046 0.618163
13.96707 15.20372 16.91577 -1.549257 -2.776490 1.309989
16.95639 0.05499 5.49099 -3.513622 0.033378 0.077706
0.48659 14.73737 3.40401 -0.422784 4.117765 -0.509963
14.99879 16.36194 2.84077 0.296783 -3.481712 1.005983
14.04828 11.93152 7.52245 0.580004 3.694667 0.086665
11.17311 13.55046 7.62207 0.756222 -3.932221 0.207183
11.94865 11.85425 10.14915 2.163635 -1.212502 -3.087161
16.20238 13.57701 13.32684 -1.767890 2.198480 2.846777
13.63676 14.61749 9.42367 -3.524353 -1.049394 1.178866
16.27421 16.78475 14.08913 -3.395080 0.459235 -1.014050
16.34991 15.64465 11.05709 1.875385 0.708011 3.549741
13.54027 15.31805 12.64292 2.483695 0.965977 -3.222584
14.17207 12.38972 15.48059 1.825354 3.638794 0.005063
12.03225 14.28465 14.40020 -1.335329 -3.107869 2.044002
2.77678 4.86900 2.92063 -0.136972 -2.545889 0.394862
0.64382 12.32671 1.86318 0.578448 0.722096 -0.172050
5.25460 2.12015 15.97910 0.474057 -2.316839 -0.414270
6.01950 3.94596 7.17474 -2.685216 5.414278 -0.382618
0.60520 11.31045 11.92920 3.491787 0.291266 -0.403290
4.67532 13.56035 16.06970 -0.236031 -0.293934 -0.034610
2.13727 15.33391 9.62094 -1.876273 5.234357 1.193324
8.74591 10.80255 4.57679 0.672958 -3.561707 1.376602
8.65151 2.41943 3.15090 -0.807840 -3.068717 -0.242453
7.56113 14.93481 6.50055 1.734536 -1.995158 1.104911
11.90931 0.96075 1.27556 0.878879 0.056677 -0.621080
12.56637 6.83660 4.66344 -8.897148 5.406958 -3.044539
13.56195 7.36907 10.09196 1.264216 -1.006436 -0.678329
13.63988 9.58368 11.43225 -3.059690 0.604964 0.135024
2.01914 3.93602 15.49791 -0.702744 0.830913 0.218363
0.81078 8.56598 10.60619 0.821678 -0.043790 1.348915
8.29864 4.36780 7.21960 2.800373 -3.575741 -1.324396
6.30720 10.14287 16.65775 -2.374484 -3.788242 -1.224205
8.18230 16.17626 2.73231 -0.186081 -1.055894 -3.073893
7.96880 0.00611 4.90234 -0.890912 2.023183 2.000516
4.05778 7.05763 9.69465 -1.595221 -0.273568 -0.195747
1.29888 3.16445 11.80596 1.993544 -0.925339 -0.978444
7.42466 6.80710 13.34714 1.840407 -0.185415 1.127065
4.86397 9.23850 5.08397 -1.305161 -0.177083 0.990036
2.02928 9.37220 1.26850 -1.681037 -1.692406 0.542872
15.50962 6.31481 7.96716 0.349045 -1.006838 0.382677
1.59242 7.89384 7.67050 -0.880390 -1.201235 -0.322914
1.02011 10.76970 8.69750 -0.844628 0.851582 -0.982586
2.84110 13.68893 9.03293 2.818080 -6.842395 -3.237752
7.43286 10.75217 2.64637 -1.615310 -1.629124 -2.984194
7.04456 11.96776 0.19161 2.561283 5.416188 2.236874
9.76706 12.84055 4.73338 4.266129 5.934352 0.649735
8.09583 15.12504 16.16752 1.385505 -0.906764 0.604103
15.14363 13.10807 2.19474 0.482383 0.491215 -0.834598
5.33253 9.80921 9.85022 -0.294462 1.054559 0.754287
7.00790 12.79277 13.81734 -0.812067 -1.962829 -0.283905
12.12029 14.72988 2.61079 -0.665193 2.144587 0.792266
11.72532 1.30174 7.69693 0.733260 0.071816 -1.236367
0.10120 4.74240 13.15628 -3.139964 1.695080 1.759251
14.17451 6.67858 4.84169 13.916748 -0.687824 1.516786
15.29740 10.50419 12.57938 -0.035613 0.774311 4.319425
12.78489 8.35894 16.47299 0.571734 0.532229 -0.028211
11.62114 12.89755 0.35594 0.233414 0.236511 0.546493
3.29153 5.42537 2.15094 0.506901 0.169705 -0.621033
1.69011 12.45949 2.12244 1.534380 -0.591272 -0.253806
4.61904 2.41602 16.82320 -0.110195 -0.163968 0.142279
2.22553 5.59657 3.50327 -0.407196 0.221746 0.554753
0.22875 11.67630 1.10767 0.166689 -1.210955 -1.276495
5.57876 3.01870 15.46349 0.157446 0.262816 -0.270843
6.10310 8.98282 4.66954 0.404523 0.316417 -0.609730
2.28792 10.09213 0.17292 -0.263705 0.894964 -0.087260
15.01401 7.45250 8.51441 0.447194 0.349219 -0.800888
2.43805 8.88859 7.40414 0.860982 -0.156627 0.075461
2.00455 10.46156 9.57542 0.465737 0.997609 -0.435435
3.97648 12.98395 9.14643 1.058620 -1.618494 -0.633865
6.92854 11.98593 2.88348 -0.540380 -0.147101 0.102165
7.27865 12.53622 1.35998 1.130084 2.570288 0.332504
8.50821 13.23797 4.53687 -0.252409 -0.054336 0.334803
6.99451 15.71398 15.68723 -0.351841 -0.838170 -0.442252
14.42471 12.31341 2.96835 -1.091264 0.073267 0.478179
5.89908 10.03909 8.65679 0.913441 -0.125093 -0.031193
6.90154 13.94923 13.16300 0.293802 0.630029 0.404607
11.94336 13.48551 3.05539 0.658209 -0.393204 -0.060647
10.64373 1.05665 8.43762 0.004305 -0.094451 0.896394
0.35687 5.83899 12.43267 -0.568741 0.396131 -0.228820
13.52222 5.52909 5.10158 3.873535 -2.747949 2.074836
16.00426 10.25559 11.48926 0.514259 -0.559283 0.208867
11.48262 8.12259 16.36980 -0.767969 -0.641547 0.605939
11.71788 11.56261 0.28665 0.411392 -0.354960 -0.760532
6.98173 4.06761 6.74724 -2.245029 0.227637 -0.741399
6.06626 3.77082 8.24695 1.034546 2.387162 0.871790
5.54931 3.08962 6.67936 0.003244 1.922332 -2.792278
16.93722 11.44615 12.74177 0.237424 1.022172 0.613446
1.38022 12.07543 11.98076 0.404932 0.366006 -0.056091
0.07516 11.40728 10.99733 -0.123659 0.423133 -0.565479
5.72847 13.50902 15.74910 -0.732535 0.253256 0.006413
4.31365 14.59377 16.01177 -0.161087 0.001890 -0.112266
4.60976 13.22270 0.11041 -0.079296 0.051271 0.054489
1.48405 14.58077 9.19336 -2.552617 1.363533 0.565678
2.51017 15.99491 8.83209 0.070445 0.351209 -0.060071
2.98194 14.86351 10.12566 0.307593 2.054712 2.302353
7.85656 10.27685 4.25784 -0.172755 -1.094779 1.424470
8.47980 11.48415 5.35747 -1.179072 -0.937756 0.677707
9.16231 11.38540 3.74358 -0.329427 -1.500048 -0.118053
9.56457 2.40379 3.74983 0.012826 -0.745143 -0.963959
8.81236 1.87369 2.21715 0.761448 -0.153897 0.540941
8.39127 3.45311 2.97039 0.978073 0.116602 0.260030
6.92775 15.51538 7.14139 -1.293922 0.525428 1.266810
7.34868 14.09372 5.83712 -0.507173 -0.841577 -0.042667
6.96424 15.45464 5.75104 -0.479143 0.540522 -0.603495
12.60178 1.13261 2.11463 -0.069232 -0.023396 -0.116200
10.91960 1.28790 1.53706 -0.625945 0.241719 0.212282
11.89978 16.89952 1.02660 -0.071042 -0.256100 -0.168723
13.04773 6.09610 3.99678 -3.700684 -0.398263 -2.631166
12.93278 6.73535 5.69489 -3.472236 0.783827 2.030191
11.48365 6.69419 4.66296 -1.033077 -0.617120 0.251720
14.08681 8.29750 9.95837 0.535209 -0.193225 -0.619637
12.93372 7.42953 10.97821 -0.525323 -0.509303 -0.372893
14.26202 6.55828 10.20070 0.438002 -0.480297 0.332721
13.43406 10.09011 12.39926 -1.251981 -0.363032 -0.919533
13.78660 8.53815 11.60984 0.251878 0.162211 0.956119
14.53295 9.99579 10.99731 -0.828347 -0.074281 -1.640387
2.25765 4.19987 14.46227 -0.559641 -0.254426 0.358873
2.90417 3.57636 16.00968 -0.050647 0.003509 0.054617
1.25606 3.17388 15.51600 -0.745632 -0.032984 -0.173066
1.35705 7.62016 10.57703 -0.250867 -0.196513 0.098689
16.74264 8.37039 10.69733 -0.281367 -0.155382 0.019669
1.01101 9.08508 9.66338 -0.346664 -0.863364 0.456121
7.88653 5.14772 6.54334 -0.775228 -1.522082 -3.994290
7.71424 4.31874 8.14782 -0.729471 -3.225470 1.168423
9.38110 4.56679 7.42349 2.688545 -3.435477 -1.482666
5.69123 11.04818 16.43123 -0.529155 -2.039608 -0.676961
7.35702 10.35469 16.46636 0.275544 -1.711914 -0.660374
5.96900 9.32637 16.02992 -0.262092 -0.576169 -0.422100
8.72059 15.96691 1.80676 0.011391 -0.242446 -0.454819
8.65224 0.02039 3.21999 0.252802 -0.340004 -1.170057
8.23197 15.30630 3.38049 0.452943 -0.358118 -0.289610
9.02413 16.92580 4.67942 0.378484 -0.217452 0.802708
7.42827 16.14662 4.49845 0.035177 0.575173 0.671980
7.82819 0.05783 5.97601 0.152423 0.252310 0.254177
4.83009 6.31305 9.81408 -0.129245 -0.195301 0.387451
4.46304 7.91100 9.15453 -0.345209 -0.188807 0.055740
3.68158 7.35769 10.67731 0.012497 0.100206 0.091298
1.42883 2.09254 11.65340 0.375934 0.059130 -0.031427
1.57511 3.38735 12.84648 0.394156 -0.555652 -0.589078
0.26287 3.43675 11.62388 0.263129 -0.608157 -0.658721
6.56123 6.89721 14.01909 0.614579 -0.062823 -0.287389
7.40472 7.56094 12.55212 1.004596 -0.693845 0.484539
7.43216 5.84182 12.88556 0.160008 -0.654076 -0.133551
-----------------------------------------------------------------------------------
total drift: 0.035242 0.021032 -0.063934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.0806742624 eV
energy without entropy= -1799.0202548802 energy(sigma->0) = -1799.06053447
d Force = 0.2600454E-01[ 0.260E-01, 0.260E-01] d Energy = 0.2600145E-01 0.309E-05
d Force =-0.6531048E-01[-0.654E-01,-0.652E-01] d Ewald =-0.6531040E-01-0.796E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 73 -------------------------------------------
--------------------------------------------
Iteration 73( 1) number of electron 1312.0000242 magnetization
--------------------------------------------
Iteration 73( 2) number of electron 1312.0000242 magnetization
--------------------------------------------
Iteration 73( 3) number of electron 1312.0000242 magnetization
--------------------------------------------
Iteration 73( 4) number of electron 1312.0000242 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -528.9902784 -503.6168201 -538.8254402 -5.8403599 -3.5270555 40.1922486
in kB -172.5089012 -164.2343684 -175.7162436 -1.9045985 -1.1502073 13.1070852
external PRESSURE = -170.8198378 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.90 kB
total pressure = -167.92 kB
Total+kin. -169.492 -161.425 -172.851 -2.108 -0.956 13.063
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12364 1.34387 16.78428 0.201977 -0.719296 0.041742
4.13899 1.63360 6.54827 -2.325402 -0.974111 -1.491025
1.38087 3.74898 1.97390 -1.231390 -0.293358 -0.748235
4.15928 4.05736 4.13803 0.804947 0.486327 1.252517
1.77556 1.76759 8.61450 0.008697 0.967402 0.077896
4.09215 1.03210 14.66318 -0.979512 -0.755450 -1.360026
2.40350 4.13221 10.64710 0.688329 0.822826 -1.534882
4.58163 3.98357 13.03582 0.243121 -0.089540 -0.453312
1.39565 5.48036 16.38451 -1.158236 1.133826 0.792679
4.99503 5.44658 6.84578 -2.407535 1.283953 -1.056275
0.97968 10.59706 2.66102 -0.665115 -0.148976 2.159872
3.99359 10.73290 3.83801 -1.107142 1.028895 -1.771504
2.62999 6.34505 8.69301 0.751569 -2.273857 -0.139127
3.99786 6.59504 15.27528 -0.738338 0.421302 0.555922
1.40144 9.62049 12.04682 1.077757 -0.694737 1.697180
4.21247 9.19520 13.33845 -0.221063 0.317231 -0.505578
1.24408 13.26395 0.27467 -0.169533 1.158811 -0.985143
4.00770 13.25944 5.88431 -1.349414 -0.477637 -0.247679
1.52805 15.85473 2.12728 -0.344294 0.243164 -0.140712
4.10736 16.17521 4.30115 -0.366120 0.043168 -0.363939
1.48694 12.63323 7.77772 -0.665057 -0.330921 -3.362062
3.62925 12.44543 15.00124 -1.483987 -0.739476 -1.300231
1.20411 16.34100 10.87256 -2.678032 2.422989 2.585392
3.83818 15.29261 12.83244 -0.696182 -0.092090 0.273064
6.88097 1.21171 16.74633 0.793356 -0.828724 0.215846
8.16565 2.78733 6.40880 1.663262 -4.964165 -1.676267
7.01180 3.81347 2.00537 -0.793483 0.406100 -1.115324
10.06023 4.15636 4.24852 0.540681 -0.129080 -0.440976
6.65227 1.48789 8.77160 1.004197 -1.301334 1.459597
9.64478 1.55787 14.56490 0.095667 0.155995 -0.418979
7.19026 3.98449 11.03359 0.137494 -0.606474 0.458702
9.97578 4.17290 12.52935 0.323389 0.324365 0.174008
6.73047 6.66239 0.02234 0.719180 -0.239205 0.581417
9.77707 6.67201 6.79590 2.041761 3.055738 -0.315209
6.05932 9.65048 1.45452 -2.278988 -1.653811 0.423618
10.02305 9.58444 5.20499 0.928910 -0.438801 0.556376
7.09471 6.38493 8.92270 -1.925725 1.720270 1.558539
8.99194 7.03189 14.35475 1.974538 -0.041151 0.721883
6.78074 9.00808 11.19365 2.239280 0.062032 0.565446
9.73890 10.00283 12.45835 0.180374 -0.317569 -0.565991
8.04806 13.04933 15.66488 2.355370 0.902554 -0.748054
10.01634 12.21463 6.75836 0.510951 -0.219695 3.020886
6.37962 16.55802 2.34522 -1.649137 0.358476 -1.290448
7.27986 1.58456 4.11637 -2.025056 0.153065 0.083679
7.09660 13.61805 7.76471 0.348229 -1.852976 1.877586
10.46277 13.16895 13.94283 0.146809 -0.207058 0.176340
6.57620 15.69200 10.38981 0.698682 -0.871617 -0.557878
9.59536 15.92251 12.30524 0.382832 -0.358703 -0.003627
12.48531 1.94900 16.78389 0.803106 1.026184 -1.355530
16.02282 1.43940 6.61849 0.308660 -0.068768 0.281968
12.97445 4.37110 2.17343 -0.661247 -0.485028 -1.646198
15.86393 3.84003 4.27207 1.256573 -0.254418 0.288108
13.43730 1.47282 8.95266 1.419606 0.188187 2.371329
15.24577 1.38207 14.76323 -0.673680 -0.591371 0.050881
12.79720 4.42069 10.67449 -0.610491 0.473288 -0.209549
14.98723 4.45879 13.25741 -2.445998 0.697799 0.173535
13.58594 7.26024 1.11409 0.707655 -0.910332 1.189780
15.95408 6.64605 5.90566 4.252324 0.605126 0.225930
12.95542 8.57645 4.05413 0.155263 4.358852 -2.299379
15.87160 9.80571 4.92724 0.687841 -0.356584 -0.923543
12.47406 7.05206 8.59876 -4.129622 2.330955 2.373258
15.51017 6.68253 15.65476 -0.380963 -0.357655 0.154056
12.18874 9.87443 10.27096 -2.349495 0.400435 -2.896656
16.31074 9.70979 14.27197 2.237530 -1.342162 2.323361
13.00883 13.74306 15.99267 1.346800 0.145287 -1.301996
15.55888 12.87229 6.47709 0.184211 0.592596 -0.078065
14.09881 14.92582 1.84346 0.385760 0.830941 -0.635175
16.05088 15.64130 4.31340 0.063947 -0.249118 -1.056824
12.71581 12.95757 8.67086 -0.779990 0.010638 0.411828
15.96294 12.85957 15.13314 0.193920 -0.348361 0.218324
12.74154 15.72484 10.85477 0.392632 0.525410 0.219181
15.55621 15.38862 12.82081 0.340821 -0.107084 -0.958934
0.33765 16.97260 1.02252 3.864213 0.451794 -0.128622
3.19204 2.99711 5.50907 3.814179 -1.083293 -0.590408
2.26615 2.50941 0.80066 -4.063016 -0.352780 0.850880
4.97425 5.58356 4.98478 -1.452041 -2.722592 2.041732
5.56730 2.98026 3.19263 -1.221903 7.241414 -0.509253
2.81676 0.57604 7.54469 0.182078 4.116762 0.354413
0.40314 2.60205 7.47144 0.040650 -3.911464 0.577018
0.92098 1.10369 10.22149 2.041411 -2.539049 -2.783137
3.98505 2.09331 12.97743 1.354800 1.941420 3.174707
3.04314 3.05602 9.23460 -3.845013 -0.945974 1.415351
4.06607 4.68108 14.77919 3.102287 3.345626 -3.373179
6.49796 4.10849 12.84587 -2.878642 -0.749089 -3.222044
3.80915 4.98103 11.62444 -0.763783 -3.911300 1.418656
2.18769 0.49876 15.28870 1.346305 2.525039 1.927275
16.53462 2.37376 15.99331 0.204559 -3.959693 -0.856639
0.41977 4.96749 0.90832 3.909022 -1.192011 -0.720752
4.82035 12.46808 4.30065 -3.020496 -1.151673 2.251062
4.25085 10.16939 1.98628 3.628540 0.767790 2.682969
2.09070 10.81382 4.20995 1.884606 -0.926372 -3.870889
3.25209 5.10690 7.45337 2.510425 3.295925 0.848461
1.46285 5.48561 9.85508 3.732794 -1.023746 -0.730189
3.09779 7.77839 14.06752 4.660651 -0.002057 1.142549
4.72101 10.70859 14.65265 -3.472140 -0.079857 -2.356674
5.84136 8.26020 12.70148 -3.450866 4.841801 -1.997948
3.28432 9.88840 11.90750 -1.480092 -2.101038 3.568635
2.91081 6.55507 16.80461 -0.213625 -1.718738 -3.865853
0.31207 6.41705 15.15724 -1.770707 -0.554320 4.544033
3.33561 15.05408 5.61030 3.139992 -1.127103 -2.300102
2.44784 14.65472 0.89775 -3.893912 -0.242175 1.297983
5.14256 0.53338 5.29166 -4.355702 -0.994756 1.258689
5.27845 15.27827 3.15387 -0.456293 3.853823 1.073206
2.75226 0.01882 3.16087 0.397193 -3.871572 0.268087
2.36322 12.28163 6.13123 1.968608 2.996360 2.812043
16.84196 13.65051 7.62875 1.068676 -3.327716 -1.810051
3.09665 13.44779 13.37563 2.175401 1.391527 1.673025
4.92152 16.27619 14.17928 -3.694946 1.327294 -1.791714
4.85943 14.87208 11.13781 0.993650 2.160065 1.786221
2.21507 16.42499 12.54307 1.331800 -2.327823 -2.591204
2.05498 11.95462 16.04020 2.230195 3.625423 0.385569
16.70178 14.04112 16.42628 1.629736 -3.951107 -1.212972
6.17105 16.62839 0.52399 1.190129 3.170573 1.964117
9.56722 2.59760 5.25674 -0.746987 2.937874 4.405372
7.90473 2.31162 1.09940 -5.087680 0.374612 -4.300646
10.91108 5.49902 5.58205 -3.826913 -0.961547 0.434396
11.54467 3.33316 3.09726 0.826119 3.608355 0.254675
8.43277 4.95513 3.12079 0.227892 0.182025 0.262411
8.18334 1.43184 7.68851 -3.149207 2.432265 0.103749
5.29472 2.54990 7.90732 -2.204946 -10.131842 3.123288
5.98141 16.75711 8.91165 2.400011 1.404133 2.465352
8.83208 2.86808 13.42524 4.026251 -0.021893 0.467600
7.18137 2.09251 10.55933 -1.139235 2.866234 -2.592896
10.41285 5.74905 13.71946 -2.989720 -0.730069 -1.070202
11.66991 3.31713 11.87508 -1.207366 3.755560 -0.900492
8.97429 4.70947 11.01972 -2.117011 -2.610338 2.863929
8.15361 0.51892 15.38298 0.556727 3.929111 0.894690
6.13573 4.84193 0.50441 2.489827 2.206987 1.330735
8.96023 7.96720 5.66790 3.743240 0.323453 1.351825
6.46130 7.75560 1.65139 -0.206125 1.233888 -3.397018
10.80300 10.47125 6.67593 -2.689469 1.690891 -2.238054
11.26718 9.37710 3.69324 1.122618 -1.141200 3.790891
8.48474 5.58313 7.81478 1.897937 15.559190 7.775035
5.79296 7.01038 7.71972 1.586896 -3.644360 0.025964
6.14574 4.99787 9.86795 4.191569 -0.084463 1.211003
9.69490 8.95222 14.20742 -0.918695 -1.371720 -2.555167
7.89421 7.69827 10.21263 -3.549229 -0.157222 -0.659222
10.88810 11.70063 12.64627 -2.836938 -0.323662 2.365435
10.60000 9.00704 11.05445 0.992977 3.912911 1.713467
7.91947 10.46543 11.86487 1.469885 -3.939282 -0.078730
8.62660 6.65743 16.34160 -2.938564 0.816997 -1.836381
5.69600 7.36093 15.60945 -2.098918 -3.089572 2.228262
6.70885 2.66676 5.42739 4.282916 -2.601103 -1.706126
5.95342 1.15823 3.01287 3.062561 -6.453749 -0.773244
8.21484 12.02698 7.52249 1.079625 3.276123 -0.826180
5.12591 13.11484 7.61374 1.530950 0.612083 -2.600089
9.08493 14.32545 13.26516 4.342216 1.391446 -1.128776
7.57172 14.23551 9.60652 -3.135013 1.649247 -1.710824
10.64611 0.23843 13.46280 -4.022679 0.186964 0.020446
10.75516 15.37638 10.79043 1.594510 1.725909 3.113203
7.80150 16.73459 11.66737 0.804611 -3.547672 -1.231991
9.77388 12.42942 15.47176 -2.079922 2.130954 -3.026877
14.91139 2.59513 5.48934 3.803261 0.311181 -0.269588
13.57769 3.44154 0.49808 -3.141322 -0.827617 1.854448
16.95332 5.11116 5.28397 -3.622395 -0.025045 -0.955153
0.10335 2.79744 3.13671 -0.196397 3.897882 0.007061
14.55315 4.96477 3.27966 -0.710162 -4.020222 -1.067468
14.97030 0.54460 8.07015 -0.817352 3.720646 -1.423587
13.04328 0.66381 10.66544 0.500265 -2.353318 -2.965481
14.62059 2.52198 13.26219 2.070609 1.731397 2.969543
13.77955 3.38705 9.23873 -2.203742 -1.820253 2.373801
14.32504 5.37150 14.80509 3.299064 0.842188 -1.147815
14.17056 5.35130 11.70687 -1.132298 -4.213325 1.330848
13.60122 0.73619 15.68662 1.417306 3.945039 0.055003
10.82510 2.62756 15.85902 0.697366 -3.241571 -1.174281
12.24340 6.00238 1.66176 4.143525 -0.848594 0.522407
16.88613 8.34500 5.74007 -4.048418 0.330612 -1.714612
14.02635 8.51706 2.48051 -3.288655 -2.524935 0.616564
16.58786 11.56995 5.45208 -3.725413 -0.966820 1.440848
16.25860 9.74076 3.08906 2.532051 1.895948 3.237514
13.95681 9.60959 5.33314 1.524286 -1.443998 -3.251529
10.73492 7.61777 8.16378 -0.463582 -3.558638 -3.677937
11.62368 5.77761 9.82063 3.129913 -2.691160 -0.025492
15.02084 8.54014 15.24348 4.069067 -1.114450 -1.497642
12.60509 9.01794 8.59048 -0.828169 0.905432 3.125683
16.92737 11.19819 15.33952 -3.841911 0.302289 -2.405162
0.84407 8.80271 13.65602 -2.185820 3.272362 -1.356624
15.21273 6.41572 0.52139 -2.752485 2.507798 -2.294564
14.83864 14.34243 5.32050 3.521344 -0.599378 0.617657
13.96706 15.20370 16.91588 -1.549504 -2.776682 1.309683
16.95638 0.05501 5.49099 -3.513603 0.033137 0.077579
0.48659 14.73743 3.40405 -0.423203 4.117236 -0.509787
14.99882 16.36187 2.84073 0.295676 -3.481683 1.005361
14.04822 11.93157 7.52247 0.579947 3.694016 0.086705
11.17311 13.55044 7.62204 0.755812 -3.932239 0.207655
11.94873 11.85429 10.14920 2.163118 -1.212807 -3.087177
16.20239 13.57705 13.32687 -1.768305 2.197912 2.846810
13.63671 14.61747 9.42364 -3.524325 -1.049324 1.179259
16.27416 16.78478 14.08907 -3.395056 0.458918 -1.013706
16.34988 15.64472 11.05708 1.875059 0.707432 3.550297
13.54026 15.31811 12.64287 2.483708 0.965587 -3.222461
14.17205 12.38973 15.48061 1.823621 3.638644 0.005450
12.03222 14.28465 14.40020 -1.334617 -3.108323 2.045136
2.77684 4.86898 2.92065 -0.138525 -2.548104 0.394469
0.64393 12.32673 1.86318 0.577187 0.722532 -0.171362
5.25462 2.12011 15.97911 0.470890 -2.316950 -0.410818
6.01953 3.94611 7.17469 -2.687846 5.410320 -0.384063
0.60527 11.31046 11.92920 3.501908 0.291064 -0.407265
4.67527 13.56034 16.06961 -0.231375 -0.290260 -0.032286
2.13725 15.33396 9.62096 -1.869965 5.232826 1.189010
8.74595 10.80247 4.57683 0.675399 -3.565422 1.368027
8.65155 2.41937 3.15083 -0.804934 -3.069805 -0.242272
7.56114 14.93476 6.50053 1.736715 -1.999390 1.097650
11.90935 0.96076 1.27555 0.888121 0.054966 -0.620217
12.56626 6.83653 4.66339 -8.894198 5.402301 -3.042364
13.56196 7.36905 10.09202 1.255173 -1.008777 -0.677571
13.63987 9.58365 11.43222 -3.072358 0.614623 0.141057
2.01914 3.93599 15.49783 -0.702607 0.835898 0.218052
0.81073 8.56599 10.60622 0.823784 -0.045218 1.344909
8.29869 4.36779 7.21961 2.805879 -3.567146 -1.323193
6.30723 10.14280 16.65774 -2.380175 -3.780723 -1.224672
8.18230 16.17633 2.73231 -0.186146 -1.056851 -3.076510
7.96880 0.00600 4.90241 -0.896613 2.024659 1.996549
4.05783 7.05758 9.69470 -1.599525 -0.270614 -0.196742
1.29896 3.16450 11.80590 1.994897 -0.925350 -0.972722
7.42459 6.80703 13.34716 1.839286 -0.174529 1.130097
4.86403 9.23850 5.08391 -1.308839 -0.176574 0.991616
2.02932 9.37217 1.26858 -1.681327 -1.691935 0.542723
15.50959 6.31478 7.96717 0.345923 -1.001255 0.384663
1.59242 7.89384 7.67049 -0.880945 -1.202253 -0.322588
1.02008 10.76968 8.69747 -0.839999 0.850864 -0.978865
2.84116 13.68892 9.03290 2.816245 -6.834772 -3.234578
7.43287 10.75220 2.64637 -1.617320 -1.624659 -2.982525
7.04456 11.96778 0.19159 2.559941 5.411749 2.231321
9.76707 12.84054 4.73341 4.267614 5.934791 0.650560
8.09581 15.12508 16.16752 1.386064 -0.907540 0.603827
15.14360 13.10807 2.19466 0.486315 0.495078 -0.838947
5.33248 9.80919 9.85024 -0.293878 1.054209 0.753362
7.00795 12.79275 13.81738 -0.811403 -1.966057 -0.282766
12.12026 14.72990 2.61075 -0.665083 2.144780 0.790925
11.72532 1.30180 7.69692 0.734051 0.072629 -1.237114
0.10119 4.74245 13.15630 -3.135710 1.692195 1.758858
14.17456 6.67856 4.84171 13.912523 -0.686499 1.517432
15.29746 10.50419 12.57940 -0.035844 0.773706 4.329662
12.78490 8.35890 16.47300 0.575941 0.533860 -0.027784
11.62119 12.89757 0.35592 0.231969 0.235847 0.546426
3.29124 5.42553 2.15097 0.509051 0.170495 -0.622960
1.69023 12.45947 2.12232 1.536323 -0.591702 -0.253426
4.61904 2.41590 16.82338 -0.108316 -0.164511 0.139213
2.22549 5.59646 3.50317 -0.408641 0.223155 0.556981
0.22926 11.67609 1.10770 0.166541 -1.212257 -1.278491
5.57867 3.01863 15.46347 0.157884 0.264330 -0.271207
6.10298 8.98281 4.66942 0.408354 0.315644 -0.611121
2.28772 10.09224 0.17304 -0.263483 0.894710 -0.087642
15.01405 7.45275 8.51456 0.449405 0.343902 -0.803120
2.43805 8.88853 7.40418 0.861679 -0.155552 0.075159
2.00486 10.46166 9.57541 0.461335 0.998104 -0.438778
3.97657 12.98378 9.14626 1.058037 -1.616435 -0.633007
6.92852 11.98620 2.88336 -0.538421 -0.151275 0.101102
7.27859 12.53623 1.35976 1.130967 2.572332 0.337081
8.50828 13.23793 4.53682 -0.253613 -0.054023 0.334667
6.99440 15.71375 15.68722 -0.352176 -0.837359 -0.442325
14.42496 12.31341 2.96813 -1.095018 0.069483 0.482194
5.89897 10.03913 8.65674 0.912988 -0.125276 -0.030282
6.90117 13.94897 13.16288 0.293944 0.632842 0.403469
11.94339 13.48556 3.05532 0.657982 -0.394014 -0.059891
10.64379 1.05634 8.43749 0.003284 -0.094905 0.897173
0.35658 5.83905 12.43266 -0.568063 0.396927 -0.229762
13.52232 5.52910 5.10176 3.872614 -2.745367 2.074630
16.00426 10.25569 11.48949 0.516894 -0.560313 0.204454
11.48286 8.12235 16.36964 -0.772737 -0.642604 0.605600
11.71810 11.56266 0.28654 0.411191 -0.354625 -0.759983
6.98163 4.06753 6.74699 -2.242636 0.229129 -0.740753
6.06590 3.77102 8.24689 1.034598 2.386367 0.871761
5.54933 3.08979 6.67917 0.002954 1.923515 -2.788663
16.93779 11.44632 12.74168 0.229494 1.022967 0.622327
1.38035 12.07539 11.98065 0.405730 0.365191 -0.056897
0.07515 11.40746 10.99757 -0.126085 0.423228 -0.569858
5.72864 13.50909 15.74910 -0.737862 0.253830 0.007386
4.31349 14.59387 16.01204 -0.159557 -0.001860 -0.112711
4.60978 13.22253 0.11034 -0.079272 0.051567 0.053116
1.48411 14.58088 9.19332 -2.554524 1.361156 0.563868
2.51027 15.99513 8.83217 0.069231 0.349219 -0.058572
2.98197 14.86385 10.12595 0.308193 2.051213 2.299681
7.85656 10.27694 4.25804 -0.173830 -1.096419 1.423165
8.47983 11.48397 5.35721 -1.180477 -0.930925 0.685944
9.16238 11.38555 3.74367 -0.330332 -1.502641 -0.117107
9.56459 2.40367 3.74993 0.011344 -0.746446 -0.964789
8.81237 1.87341 2.21707 0.760856 -0.150680 0.543612
8.39164 3.45322 2.97072 0.974892 0.116693 0.256701
6.92786 15.51523 7.14124 -1.297903 0.529553 1.271519
7.34873 14.09349 5.83721 -0.506430 -0.839398 -0.041689
6.96419 15.45463 5.75095 -0.477921 0.538425 -0.602019
12.60201 1.13259 2.11467 -0.072919 -0.024020 -0.119919
10.91983 1.28806 1.53682 -0.631765 0.243186 0.214844
11.89979 16.89951 1.02655 -0.071374 -0.254826 -0.168343
13.04772 6.09588 3.99665 -3.700950 -0.394626 -2.626158
12.93256 6.73558 5.69501 -3.471769 0.783636 2.023358
11.48347 6.69418 4.66311 -1.030385 -0.616486 0.249697
14.08670 8.29730 9.95844 0.538983 -0.185911 -0.620662
12.93358 7.42955 10.97819 -0.524760 -0.508852 -0.373011
14.26179 6.55829 10.20081 0.441945 -0.484335 0.332969
13.43384 10.09019 12.39942 -1.249132 -0.367250 -0.928472
13.78685 8.53841 11.60997 0.251832 0.153672 0.956719
14.53275 9.99579 10.99737 -0.823063 -0.070802 -1.641771
2.25757 4.20004 14.46221 -0.559180 -0.255061 0.359564
2.90404 3.57647 16.00975 -0.047960 0.002395 0.054829
1.25616 3.17392 15.51595 -0.748457 -0.035797 -0.173205
1.35716 7.62022 10.57665 -0.251896 -0.195814 0.100639
16.74261 8.37026 10.69723 -0.281625 -0.155459 0.019705
1.01110 9.08499 9.66332 -0.347673 -0.862508 0.457609
7.88630 5.14766 6.54305 -0.771235 -1.524718 -3.987423
7.71411 4.31824 8.14779 -0.725157 -3.221081 1.165614
9.38161 4.56673 7.42327 2.676604 -3.433197 -1.483036
5.69084 11.04820 16.43099 -0.521918 -2.045542 -0.673993
7.35700 10.35465 16.46615 0.275320 -1.711572 -0.660424
5.96888 9.32619 16.03020 -0.262258 -0.577273 -0.423326
8.72065 15.96699 1.80679 0.010623 -0.242647 -0.454769
8.65243 0.02030 3.21989 0.252963 -0.337374 -1.167492
8.23192 15.30638 3.38040 0.453122 -0.359703 -0.288381
9.02403 16.92574 4.67963 0.382227 -0.218305 0.800947
7.42810 16.14659 4.49840 0.036490 0.576346 0.672696
7.82806 0.05780 5.97597 0.151923 0.252173 0.257341
4.83007 6.31315 9.81410 -0.126101 -0.198869 0.387994
4.46302 7.91081 9.15429 -0.345242 -0.187958 0.057248
3.68149 7.35757 10.67737 0.013510 0.100948 0.090105
1.42878 2.09250 11.65357 0.374813 0.059253 -0.032699
1.57550 3.38711 12.84651 0.392269 -0.554055 -0.590659
0.26303 3.43690 11.62386 0.259714 -0.607344 -0.658630
6.56123 6.89724 14.01935 0.616239 -0.062127 -0.290910
7.40508 7.56066 12.55178 1.002402 -0.694342 0.487298
7.43207 5.84200 12.88568 0.159909 -0.663678 -0.136837
-----------------------------------------------------------------------------------
total drift: 0.035232 0.025315 -0.064719
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.1070377788 eV
energy without entropy= -1799.0463900763 energy(sigma->0) = -1799.08682188
d Force = 0.2635797E-01[ 0.263E-01, 0.264E-01] d Energy = 0.2636352E-01-0.554E-05
d Force =-0.6454636E-01[-0.646E-01,-0.645E-01] d Ewald =-0.6454618E-01-0.181E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 74 -------------------------------------------
--------------------------------------------
Iteration 74( 1) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 74( 2) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 74( 3) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 74( 4) number of electron 1312.0000241 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0214816 -503.6116534 -538.8697468 -5.8463054 -3.5257036 40.1488265
in kB -172.5190769 -164.2326835 -175.7306925 -1.9065373 -1.1497664 13.0929248
external PRESSURE = -170.8274843 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.90 kB
total pressure = -167.92 kB
Total+kin. -169.497 -161.416 -172.861 -2.112 -0.954 13.050
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12365 1.34380 16.78430 0.201512 -0.718376 0.041540
4.13896 1.63360 6.54829 -2.323846 -0.973353 -1.490378
1.38083 3.74895 1.97390 -1.230731 -0.293258 -0.747639
4.15926 4.05737 4.13799 0.805958 0.486590 1.253096
1.77556 1.76759 8.61455 0.007988 0.967087 0.078446
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8.81239 1.87313 2.21699 0.760314 -0.147444 0.546519
8.39200 3.45333 2.97105 0.971719 0.115845 0.253383
6.92796 15.51508 7.14109 -1.301528 0.532954 1.275611
7.34877 14.09326 5.83730 -0.505750 -0.836573 -0.040073
6.96413 15.45461 5.75087 -0.475906 0.536138 -0.600136
12.60223 1.13257 2.11470 -0.075862 -0.024574 -0.122981
10.92007 1.28823 1.53659 -0.638752 0.245032 0.217544
11.89980 16.89950 1.02651 -0.071629 -0.254686 -0.168127
13.04770 6.09567 3.99652 -3.701203 -0.392079 -2.621986
12.93235 6.73581 5.69514 -3.469695 0.782352 2.020772
11.48328 6.69417 4.66326 -1.030181 -0.616389 0.249674
14.08659 8.29709 9.95852 0.542930 -0.179239 -0.621265
12.93345 7.42956 10.97816 -0.524193 -0.508261 -0.373147
14.26156 6.55830 10.20093 0.445807 -0.488249 0.333190
13.43362 10.09028 12.39959 -1.246376 -0.369973 -0.934372
13.78710 8.53868 11.61011 0.251811 0.145717 0.957107
14.53254 9.99578 10.99744 -0.817579 -0.067648 -1.643773
2.25750 4.20021 14.46215 -0.558665 -0.255724 0.360288
2.90392 3.57659 16.00983 -0.045218 0.001260 0.055038
1.25625 3.17397 15.51590 -0.751289 -0.038631 -0.173347
1.35726 7.62027 10.57627 -0.252949 -0.194945 0.102628
16.74259 8.37013 10.69712 -0.281740 -0.155432 0.019756
1.01118 9.08491 9.66326 -0.348694 -0.861662 0.459231
7.88608 5.14759 6.54274 -0.767255 -1.527350 -3.980437
7.71398 4.31774 8.14777 -0.720811 -3.216585 1.162688
9.38211 4.56668 7.42304 2.664717 -3.430871 -1.483443
5.69044 11.04821 16.43075 -0.514740 -2.051916 -0.670726
7.35697 10.35461 16.46594 0.275197 -1.711164 -0.660300
5.96876 9.32601 16.03049 -0.261845 -0.577729 -0.424633
8.72072 15.96706 1.80681 0.010103 -0.242945 -0.454841
8.65262 0.02020 3.21979 0.253267 -0.334598 -1.164830
8.23187 15.30645 3.38031 0.453388 -0.361553 -0.287011
9.02393 16.92568 4.67985 0.385909 -0.219267 0.799193
7.42793 16.14656 4.49836 0.037699 0.577356 0.673337
7.82793 0.05778 5.97592 0.151388 0.251973 0.260541
4.83005 6.31324 9.81412 -0.122808 -0.202541 0.388577
4.46299 7.91061 9.15404 -0.345170 -0.186890 0.058678
3.68139 7.35745 10.67742 0.014447 0.101795 0.089163
1.42872 2.09247 11.65373 0.374691 0.060724 -0.033897
1.57589 3.38688 12.84653 0.389803 -0.552409 -0.593161
0.26320 3.43704 11.62385 0.258119 -0.607042 -0.658157
6.56124 6.89727 14.01962 0.617866 -0.061418 -0.294432
7.40545 7.56038 12.55145 1.000221 -0.694729 0.490047
7.43199 5.84218 12.88580 0.159807 -0.673289 -0.140115
-----------------------------------------------------------------------------------
total drift: 0.035915 0.024872 -0.065051
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.1337441584 eV
energy without entropy= -1799.0736767916 energy(sigma->0) = -1799.11372170
d Force = 0.2671358E-01[ 0.267E-01, 0.268E-01] d Energy = 0.2670638E-01 0.720E-05
d Force =-0.6378440E-01[-0.639E-01,-0.637E-01] d Ewald =-0.6378433E-01-0.612E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 75 -------------------------------------------
--------------------------------------------
Iteration 75( 1) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 75( 2) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 75( 3) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 75( 4) number of electron 1312.0000241 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0287099 -503.6352555 -538.8796357 -5.8291491 -3.5300147 40.1216270
in kB -172.5214341 -164.2403804 -175.7339174 -1.9009425 -1.1511723 13.0840548
external PRESSURE = -170.8319106 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.91 kB
total pressure = -167.92 kB
Total+kin. -169.495 -161.415 -172.860 -2.109 -0.954 13.042
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12367 1.34374 16.78431 0.200927 -0.717588 0.041385
4.13893 1.63359 6.54830 -2.322498 -0.972597 -1.489459
1.38080 3.74892 1.97390 -1.230080 -0.293192 -0.746849
4.15924 4.05737 4.13795 0.807357 0.486330 1.253459
1.77556 1.76760 8.61460 0.007999 0.967194 0.077679
4.09205 1.03209 14.66320 -0.978345 -0.755261 -1.359815
2.40350 4.13211 10.64709 0.690374 0.826349 -1.537447
4.58151 3.98360 13.03573 0.244461 -0.088706 -0.452629
1.39568 5.48034 16.38460 -1.158212 1.132811 0.790255
4.99508 5.44652 6.84570 -2.410058 1.287704 -1.056827
0.97965 10.59710 2.66102 -0.665134 -0.148235 2.162057
3.99363 10.73293 3.83803 -1.108804 1.028594 -1.772414
2.63004 6.34515 8.69303 0.751931 -2.277193 -0.138653
3.99789 6.59510 15.27527 -0.739475 0.419027 0.554389
1.40133 9.62044 12.04674 1.080899 -0.694395 1.698181
4.21249 9.19513 13.33851 -0.221240 0.317786 -0.509297
1.24403 13.26393 0.27464 -0.170484 1.159910 -0.986339
4.00777 13.25942 5.88426 -1.350411 -0.477679 -0.246494
1.52798 15.85473 2.12722 -0.344549 0.242145 -0.139175
4.10720 16.17516 4.30114 -0.364858 0.043977 -0.364780
1.48700 12.63323 7.77764 -0.665361 -0.330179 -3.359599
3.62935 12.44549 15.00125 -1.485685 -0.742172 -1.302611
1.20417 16.34099 10.87254 -2.680411 2.424170 2.585018
3.83807 15.29272 12.83249 -0.695114 -0.093193 0.272645
6.88086 1.21174 16.74636 0.795137 -0.829858 0.214985
8.16564 2.78730 6.40872 1.665580 -4.962128 -1.672273
7.01181 3.81341 2.00532 -0.789865 0.403839 -1.113011
10.06015 4.15636 4.24848 0.542252 -0.128866 -0.440644
6.65216 1.48787 8.77168 1.003922 -1.298996 1.456914
9.64471 1.55794 14.56489 0.095925 0.155407 -0.417335
7.19024 3.98451 11.03362 0.136832 -0.606525 0.459051
9.97585 4.17290 12.52932 0.322347 0.324886 0.174796
6.73047 6.66240 0.02235 0.718771 -0.240396 0.581296
9.77705 6.67208 6.79589 2.038276 3.051536 -0.312744
6.05929 9.65046 1.45458 -2.277334 -1.651546 0.422090
10.02301 9.58444 5.20510 0.930610 -0.438909 0.555734
7.09472 6.38494 8.92283 -1.925163 1.717184 1.555249
8.99183 7.03186 14.35480 1.976233 -0.040757 0.720981
6.78075 9.00805 11.19362 2.237479 0.063914 0.566401
9.73895 10.00275 12.45825 0.179440 -0.315620 -0.565621
8.04806 13.04932 15.66498 2.359381 0.904812 -0.751296
10.01633 12.21467 6.75855 0.509463 -0.219225 3.017129
6.37959 16.55802 2.34523 -1.646451 0.359488 -1.291064
7.27990 1.58460 4.11639 -2.023599 0.148649 0.082851
7.09655 13.61793 7.76473 0.348336 -1.852635 1.876847
10.46283 13.16904 13.94272 0.148374 -0.207287 0.180331
6.57626 15.69209 10.38980 0.699063 -0.872153 -0.555958
9.59531 15.92245 12.30528 0.383601 -0.359474 -0.001791
12.48530 1.94901 16.78383 0.803016 1.024072 -1.354123
16.02289 1.43936 6.61845 0.308826 -0.069846 0.281118
12.97439 4.37106 2.17338 -0.661546 -0.486201 -1.646450
15.86391 3.84002 4.27211 1.257080 -0.254367 0.289213
13.43734 1.47278 8.95258 1.418849 0.187984 2.371021
15.24577 1.38206 14.76315 -0.675394 -0.590985 0.051713
12.79719 4.42078 10.67448 -0.611743 0.473315 -0.210433
14.98721 4.45875 13.25742 -2.444202 0.697786 0.174551
13.58605 7.26029 1.11413 0.706465 -0.910333 1.189809
15.95413 6.64615 5.90571 4.250347 0.603498 0.224090
12.95545 8.57651 4.05427 0.155606 4.352848 -2.299260
15.87170 9.80562 4.92728 0.686250 -0.355488 -0.924540
12.47394 7.05213 8.59872 -4.125750 2.330212 2.372451
15.51022 6.68255 15.65470 -0.381045 -0.357595 0.154479
12.18874 9.87445 10.27093 -2.350647 0.399993 -2.895656
16.31083 9.70977 14.27191 2.237571 -1.341906 2.324390
13.00884 13.74304 15.99264 1.343395 0.144586 -1.296030
15.55889 12.87223 6.47706 0.183988 0.595034 -0.078902
14.09888 14.92579 1.84340 0.377567 0.830652 -0.633456
16.05093 15.64128 4.31349 0.060199 -0.249331 -1.060482
12.71573 12.95759 8.67093 -0.778136 0.010378 0.410682
15.96287 12.85954 15.13311 0.191909 -0.348513 0.220393
12.74158 15.72481 10.85476 0.392331 0.525189 0.220505
15.55622 15.38863 12.82084 0.341039 -0.106832 -0.959334
0.33763 16.97261 1.02259 3.865032 0.451733 -0.129504
3.19210 2.99722 5.50914 3.813416 -1.084151 -0.590364
2.26604 2.50939 0.80055 -4.062617 -0.353726 0.850683
4.97425 5.58341 4.98480 -1.452423 -2.721523 2.040009
5.56717 2.98033 3.19272 -1.221838 7.237493 -0.508716
2.81679 0.57605 7.54467 0.182352 4.116879 0.354311
0.40316 2.60194 7.47157 0.040803 -3.910963 0.576727
0.92089 1.10364 10.22149 2.041871 -2.538571 -2.782805
3.98505 2.09329 12.97745 1.354028 1.941438 3.174479
3.04314 3.05599 9.23465 -3.844962 -0.946441 1.414711
4.06606 4.68128 14.77919 3.101559 3.345315 -3.372506
6.49788 4.10849 12.84584 -2.878472 -0.749028 -3.222261
3.80905 4.98107 11.62451 -0.763240 -3.911924 1.418497
2.18773 0.49870 15.28863 1.346677 2.524896 1.927435
16.53478 2.37376 15.99324 0.204757 -3.960307 -0.856041
0.41984 4.96750 0.90835 3.908349 -1.192204 -0.720073
4.82033 12.46818 4.30074 -3.020348 -1.151589 2.251375
4.25074 10.16949 1.98637 3.629446 0.767800 2.683301
2.09072 10.81385 4.20991 1.885184 -0.926423 -3.870034
3.25204 5.10696 7.45335 2.511004 3.295501 0.848185
1.46287 5.48564 9.85514 3.732541 -1.024601 -0.730145
3.09785 7.77844 14.06748 4.660957 -0.002083 1.143284
4.72107 10.70870 14.65275 -3.472926 -0.078642 -2.356287
5.84127 8.26036 12.70134 -3.447287 4.838190 -1.995613
3.28433 9.88844 11.90748 -1.481090 -2.101784 3.569114
2.91079 6.55496 16.80450 -0.213281 -1.717699 -3.864512
0.31211 6.41705 15.15739 -1.771068 -0.553920 4.542975
3.33569 15.05419 5.61028 3.139593 -1.127346 -2.300587
2.44792 14.65457 0.89777 -3.894733 -0.240950 1.297998
5.14249 0.53354 5.29165 -4.356211 -0.994798 1.259159
5.27849 15.27832 3.15378 -0.457252 3.853003 1.073727
2.75231 0.01871 3.16069 0.396884 -3.871040 0.268913
2.36315 12.28164 6.13126 1.969723 2.996460 2.811042
16.84191 13.65043 7.62876 1.068832 -3.327629 -1.810324
3.09662 13.44785 13.37563 2.175370 1.392694 1.672700
4.92156 16.27633 14.17919 -3.696547 1.326859 -1.791725
4.85948 14.87208 11.13792 0.992940 2.160729 1.785623
2.21504 16.42496 12.54299 1.332564 -2.327939 -2.590605
2.05502 11.95459 16.04025 2.230019 3.625607 0.386080
16.70186 14.04107 16.42629 1.630565 -3.950695 -1.213042
6.17107 16.62849 0.52388 1.189306 3.170407 1.964784
9.56711 2.59758 5.25689 -0.746572 2.937603 4.402118
7.90472 2.31166 1.09929 -5.087511 0.375292 -4.298501
10.91106 5.49902 5.58194 -3.826942 -0.962554 0.434493
11.54465 3.33316 3.09723 0.825703 3.608638 0.254716
8.43280 4.95513 3.12085 0.228852 0.182147 0.263179
8.18339 1.43193 7.68866 -3.149711 2.431881 0.103039
5.29476 2.54979 7.90736 -2.201902 -10.131709 3.120246
5.98147 16.75735 8.91158 2.399430 1.402194 2.466701
8.83202 2.86814 13.42533 4.026560 -0.022111 0.466881
7.18133 2.09252 10.55935 -1.139796 2.865879 -2.593617
10.41287 5.74909 13.71946 -2.989442 -0.730780 -1.070629
11.66998 3.31715 11.87508 -1.207369 3.755493 -0.900684
8.97428 4.70941 11.01966 -2.116862 -2.610017 2.864134
8.15368 0.51899 15.38297 0.556587 3.928677 0.893979
6.13574 4.84188 0.50444 2.489721 2.207485 1.330445
8.96010 7.96711 5.66791 3.743940 0.323867 1.351981
6.46133 7.75565 1.65140 -0.205951 1.233439 -3.396487
10.80299 10.47127 6.67583 -2.688998 1.689854 -2.237106
11.26715 9.37710 3.69310 1.122184 -1.141475 3.792173
8.48457 5.58313 7.81485 1.890761 15.536848 7.767979
5.79293 7.01029 7.71976 1.587675 -3.643479 0.026421
6.14561 4.99790 9.86804 4.193029 -0.084423 1.210500
9.69489 8.95216 14.20752 -0.918965 -1.372810 -2.554505
7.89422 7.69831 10.21267 -3.548873 -0.158840 -0.660200
10.88820 11.70064 12.64629 -2.836877 -0.324051 2.364061
10.59995 9.00707 11.05439 0.993723 3.912697 1.713116
7.91944 10.46538 11.86474 1.470300 -3.939714 -0.078589
8.62669 6.65737 16.34152 -2.938992 0.817788 -1.835985
5.69601 7.36088 15.60937 -2.098702 -3.088801 2.229492
6.70895 2.66680 5.42745 4.281230 -2.602293 -1.708070
5.95354 1.15805 3.01275 3.060801 -6.448054 -0.771696
8.21494 12.02681 7.52238 1.079583 3.276816 -0.825019
5.12586 13.11485 7.61372 1.531380 0.611602 -2.600232
9.08493 14.32563 13.26517 4.340946 1.392219 -1.130276
7.57174 14.23544 9.60671 -3.135230 1.650317 -1.711583
10.64611 0.23847 13.46273 -4.023090 0.186805 0.019936
10.75518 15.37627 10.79060 1.594652 1.726426 3.111629
7.80146 16.73454 11.66737 0.804052 -3.547421 -1.233153
9.77376 12.42951 15.47165 -2.080626 2.130321 -3.026274
14.91151 2.59506 5.48932 3.803039 0.311784 -0.269013
13.57765 3.44144 0.49799 -3.140468 -0.825285 1.855036
16.95331 5.11108 5.28403 -3.622419 -0.025294 -0.955483
0.10353 2.79733 3.13686 -0.196666 3.898232 0.005586
14.55314 4.96461 3.27961 -0.710219 -4.018876 -1.066015
14.97030 0.54450 8.07005 -0.817362 3.721214 -1.422728
13.04325 0.66376 10.66539 0.500529 -2.353348 -2.965576
14.62063 2.52201 13.26239 2.070417 1.730971 2.968240
13.77941 3.38712 9.23857 -2.202488 -1.820464 2.373802
14.32515 5.37148 14.80518 3.298474 0.842436 -1.148208
14.17062 5.35137 11.70684 -1.132613 -4.214009 1.331100
13.60106 0.73636 15.68661 1.419315 3.944285 0.053591
10.82514 2.62752 15.85913 0.696750 -3.240715 -1.175466
12.24336 6.00243 1.66183 4.143821 -0.848377 0.521830
16.88609 8.34489 5.74008 -4.047997 0.331362 -1.714569
14.02626 8.51725 2.48057 -3.287266 -2.525989 0.615808
16.58775 11.57009 5.45206 -3.724752 -0.968208 1.441509
16.25852 9.74078 3.08915 2.532506 1.895173 3.237939
13.95686 9.60947 5.33318 1.523865 -1.444113 -3.251114
10.73485 7.61775 8.16382 -0.465194 -3.558244 -3.677600
11.62369 5.77751 9.82063 3.129915 -2.691318 -0.024767
15.02094 8.54018 15.24350 4.069181 -1.115048 -1.497868
12.60509 9.01795 8.59044 -0.827909 0.903128 3.126249
16.92730 11.19823 15.33955 -3.841397 0.301346 -2.406400
0.84413 8.80269 13.65597 -2.186707 3.272638 -1.356515
15.21263 6.41574 0.52129 -2.751634 2.507970 -2.292995
14.83865 14.34237 5.32050 3.522240 -0.599765 0.618671
13.96703 15.20365 16.91610 -1.546575 -2.774941 1.306720
16.95636 0.05503 5.49099 -3.512584 0.033543 0.078525
0.48657 14.73755 3.40413 -0.421186 4.116509 -0.510237
14.99888 16.36173 2.84065 0.298901 -3.479883 1.007123
14.04811 11.93166 7.52251 0.579730 3.693318 0.087404
11.17310 13.55040 7.62199 0.755057 -3.932768 0.209036
11.94889 11.85437 10.14931 2.162679 -1.212725 -3.088057
16.20241 13.57714 13.32694 -1.768469 2.198577 2.845438
13.63659 14.61745 9.42356 -3.524520 -1.049226 1.179880
16.27406 16.78483 14.08893 -3.394725 0.458952 -1.013396
16.34982 15.64487 11.05704 1.875339 0.706823 3.550758
13.54025 15.31823 12.64276 2.483269 0.964952 -3.222601
14.17202 12.38975 15.48065 1.826761 3.637508 0.003204
12.03216 14.28465 14.40019 -1.335338 -3.107110 2.041000
2.77696 4.86894 2.92070 -0.141763 -2.552677 0.393602
0.64416 12.32678 1.86318 0.575269 0.721852 -0.170546
5.25465 2.12004 15.97913 0.464502 -2.317396 -0.404075
6.01958 3.94640 7.17457 -2.693376 5.402307 -0.386737
0.60540 11.31049 11.92920 3.520079 0.288068 -0.418239
4.67517 13.56032 16.06944 -0.222401 -0.282608 -0.027692
2.13722 15.33408 9.62100 -1.859935 5.233238 1.188817
8.74603 10.80232 4.57692 0.684113 -3.567626 1.350504
8.65163 2.41925 3.15070 -0.799500 -3.071812 -0.241797
7.56116 14.93468 6.50049 1.740245 -2.008289 1.083399
11.90942 0.96078 1.27553 0.906909 0.052240 -0.619927
12.56603 6.83639 4.66330 -8.881790 5.394343 -3.038450
13.56198 7.36902 10.09214 1.235983 -1.012602 -0.676931
13.63986 9.58359 11.43216 -3.083387 0.631249 0.157501
2.01913 3.93594 15.49768 -0.702308 0.845704 0.217540
0.81063 8.56600 10.60628 0.827696 -0.047493 1.336889
8.29880 4.36778 7.21963 2.816727 -3.549525 -1.320351
6.30729 10.14266 16.65773 -2.391193 -3.763637 -1.222913
8.18229 16.17648 2.73232 -0.187184 -1.059040 -3.081873
7.96880 0.00576 4.90256 -0.907961 2.027643 1.988907
4.05792 7.05750 9.69482 -1.608172 -0.264608 -0.198861
1.29914 3.16460 11.80577 1.998607 -0.930382 -0.963084
7.42446 6.80690 13.34721 1.837006 -0.152997 1.136257
4.86416 9.23852 5.08380 -1.316210 -0.174970 0.994761
2.02940 9.37211 1.26873 -1.682285 -1.690506 0.542293
15.50954 6.31471 7.96720 0.342307 -0.990224 0.388887
1.59242 7.89384 7.67048 -0.882128 -1.203679 -0.322002
1.02003 10.76965 8.69742 -0.830716 0.850108 -0.971150
2.84128 13.68890 9.03286 2.819480 -6.830405 -3.229187
7.43288 10.75225 2.64638 -1.619890 -1.615659 -2.979090
7.04457 11.96782 0.19154 2.553211 5.401879 2.221796
9.76709 12.84053 4.73347 4.269374 5.932685 0.652872
8.09578 15.12516 16.16752 1.386146 -0.908820 0.603868
15.14355 13.10807 2.19450 0.495953 0.500532 -0.846968
5.33238 9.80916 9.85028 -0.292999 1.053936 0.751522
7.00804 12.79271 13.81745 -0.810904 -1.972515 -0.280930
12.12021 14.72993 2.61068 -0.661399 2.149230 0.790459
11.72532 1.30191 7.69690 0.735653 0.073841 -1.238355
0.10118 4.74254 13.15635 -3.134361 1.688801 1.758012
14.17465 6.67853 4.84174 13.900770 -0.683872 1.518514
15.29757 10.50420 12.57943 -0.042936 0.777361 4.335944
12.78493 8.35882 16.47302 0.584616 0.536514 -0.026761
11.62128 12.89761 0.35589 0.233977 0.235098 0.545532
3.29066 5.42585 2.15103 0.513301 0.171946 -0.626782
1.69046 12.45941 2.12207 1.539654 -0.592086 -0.252285
4.61904 2.41568 16.82374 -0.104284 -0.165751 0.132690
2.22540 5.59623 3.50298 -0.411523 0.225821 0.561349
0.23027 11.67566 1.10776 0.165588 -1.213590 -1.281518
5.57848 3.01851 15.46343 0.158524 0.266883 -0.271712
6.10273 8.98279 4.66918 0.415794 0.314161 -0.613811
2.28732 10.09246 0.17327 -0.263085 0.894108 -0.088388
15.01413 7.45324 8.51484 0.453549 0.333117 -0.807753
2.43806 8.88842 7.40426 0.863129 -0.153397 0.074656
2.00549 10.46188 9.57541 0.452404 0.999261 -0.445579
3.97676 12.98344 9.14594 1.052960 -1.614132 -0.633590
6.92847 11.98673 2.88314 -0.534464 -0.159984 0.099440
7.27846 12.53626 1.35931 1.132527 2.575696 0.345215
8.50841 13.23784 4.53673 -0.256625 -0.053170 0.334868
6.99416 15.71328 15.68719 -0.353246 -0.835896 -0.442391
14.42545 12.31341 2.96769 -1.102146 0.062249 0.489910
5.89875 10.03920 8.65666 0.912122 -0.125577 -0.028420
6.90044 13.94843 13.16264 0.293678 0.638780 0.401313
11.94344 13.48567 3.05517 0.657780 -0.397341 -0.059676
10.64391 1.05571 8.43723 0.001259 -0.095833 0.898994
0.35600 5.83917 12.43262 -0.567336 0.398064 -0.230573
13.52253 5.52910 5.10214 3.870361 -2.739941 2.074073
16.00427 10.25588 11.48996 0.522230 -0.563123 0.194562
11.48334 8.12186 16.36933 -0.782030 -0.644548 0.604991
11.71855 11.56276 0.28631 0.410468 -0.355952 -0.760730
6.98141 4.06737 6.74650 -2.237652 0.232071 -0.739400
6.06518 3.77143 8.24678 1.034640 2.384773 0.871745
5.54938 3.09011 6.67878 0.002393 1.925954 -2.781477
16.93894 11.44666 12.74150 0.210880 1.025008 0.643349
1.38061 12.07531 11.98042 0.406632 0.364323 -0.057399
0.07512 11.40784 10.99804 -0.130739 0.423451 -0.578915
5.72898 13.50922 15.74911 -0.748924 0.255024 0.009235
4.31318 14.59408 16.01257 -0.156387 -0.009592 -0.113551
4.60983 13.22220 0.11020 -0.079252 0.052294 0.050183
1.48423 14.58111 9.19325 -2.555570 1.358280 0.562211
2.51048 15.99556 8.83231 0.066763 0.344545 -0.055030
2.98202 14.86452 10.12654 0.303981 2.047187 2.291920
7.85654 10.27713 4.25844 -0.178264 -1.099262 1.418386
8.47990 11.48361 5.35669 -1.183776 -0.917384 0.701973
9.16252 11.38586 3.74385 -0.332240 -1.507782 -0.115264
9.56465 2.40344 3.75013 0.008312 -0.749256 -0.966598
8.81240 1.87285 2.21691 0.759880 -0.144386 0.549130
8.39237 3.45344 2.97138 0.968564 0.116199 0.250138
6.92806 15.51494 7.14094 -1.305449 0.537103 1.280298
7.34881 14.09303 5.83739 -0.504895 -0.834411 -0.039163
6.96407 15.45459 5.75078 -0.474698 0.534140 -0.598758
12.60245 1.13256 2.11474 -0.079403 -0.025273 -0.126769
10.92030 1.28839 1.53635 -0.644732 0.246635 0.220032
11.89981 16.89950 1.02647 -0.071768 -0.253626 -0.167619
13.04768 6.09545 3.99639 -3.701429 -0.387115 -2.616029
12.93213 6.73605 5.69527 -3.470053 0.783035 2.011894
11.48309 6.69416 4.66340 -1.025799 -0.615600 0.246715
14.08647 8.29689 9.95859 0.546643 -0.172556 -0.622031
12.93332 7.42958 10.97814 -0.523435 -0.507751 -0.373528
14.26134 6.55830 10.20104 0.449487 -0.491927 0.333420
13.43340 10.09037 12.39975 -1.243816 -0.372714 -0.940399
13.78735 8.53894 11.61024 0.251884 0.136809 0.957690
14.53234 9.99577 10.99750 -0.811286 -0.064087 -1.646059
2.25742 4.20038 14.46209 -0.558177 -0.256357 0.361078
2.90379 3.57671 16.00990 -0.042553 0.000164 0.055251
1.25635 3.17402 15.51585 -0.754075 -0.041405 -0.173464
1.35737 7.62033 10.57588 -0.254066 -0.194062 0.104531
16.74256 8.37000 10.69701 -0.281821 -0.155424 0.019756
1.01126 9.08482 9.66320 -0.349703 -0.860813 0.460748
7.88585 5.14752 6.54244 -0.763126 -1.530027 -3.973480
7.71386 4.31723 8.14774 -0.716385 -3.212027 1.159854
9.38262 4.56662 7.42282 2.652659 -3.428609 -1.483831
5.69005 11.04822 16.43050 -0.507867 -2.057551 -0.667721
7.35695 10.35457 16.46573 0.275580 -1.710700 -0.660422
5.96864 9.32583 16.03077 -0.261837 -0.578852 -0.426156
8.72079 15.96713 1.80683 0.009499 -0.243198 -0.454615
8.65282 0.02011 3.21969 0.253504 -0.332047 -1.162206
8.23182 15.30653 3.38023 0.453664 -0.363159 -0.285754
9.02384 16.92562 4.68007 0.389528 -0.220206 0.797422
7.42775 16.14653 4.49831 0.038964 0.578475 0.673977
7.82779 0.05776 5.97588 0.150852 0.251866 0.263811
4.83003 6.31333 9.81414 -0.119642 -0.206142 0.389101
4.46297 7.91041 9.15380 -0.345160 -0.185915 0.060137
3.68130 7.35733 10.67748 0.015416 0.102595 0.088055
1.42866 2.09244 11.65389 0.374193 0.061351 -0.035152
1.57627 3.38664 12.84656 0.387580 -0.550840 -0.595195
0.26336 3.43719 11.62383 0.255981 -0.606603 -0.657854
6.56124 6.89731 14.01988 0.619460 -0.060717 -0.297948
7.40581 7.56009 12.55112 0.998054 -0.695126 0.492807
7.43191 5.84237 12.88591 0.159676 -0.682923 -0.143425
-----------------------------------------------------------------------------------
total drift: 0.036397 0.025797 -0.063795
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.1608058377 eV
energy without entropy= -1799.1010804539 energy(sigma->0) = -1799.14089738
d Force = 0.2706620E-01[ 0.270E-01, 0.271E-01] d Energy = 0.2706168E-01 0.452E-05
d Force =-0.6302540E-01[-0.631E-01,-0.629E-01] d Ewald =-0.6302562E-01 0.218E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.35E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 76 -------------------------------------------
--------------------------------------------
Iteration 76( 1) number of electron 1312.0000240 magnetization
--------------------------------------------
Iteration 76( 2) number of electron 1312.0000240 magnetization
--------------------------------------------
Iteration 76( 3) number of electron 1312.0000240 magnetization
--------------------------------------------
Iteration 76( 4) number of electron 1312.0000240 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0277036 -503.6210703 -538.9084490 -5.8325625 -3.5228492 40.0970969
in kB -172.5211060 -164.2357545 -175.7433136 -1.9020557 -1.1488356 13.0760553
external PRESSURE = -170.8333914 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.91 kB
total pressure = -167.92 kB
Total+kin. -169.489 -161.402 -172.866 -2.112 -0.951 13.036
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12368 1.34368 16.78433 0.200406 -0.716742 0.041405
4.13889 1.63359 6.54832 -2.321124 -0.971728 -1.488608
1.38076 3.74889 1.97390 -1.229332 -0.293118 -0.746131
4.15922 4.05738 4.13792 0.808506 0.486456 1.254074
1.77556 1.76760 8.61465 0.007210 0.967055 0.078018
4.09201 1.03208 14.66322 -0.977806 -0.755129 -1.359752
2.40351 4.13207 10.64708 0.691242 0.827944 -1.538692
4.58144 3.98361 13.03568 0.245087 -0.088214 -0.452342
1.39570 5.48032 16.38464 -1.158335 1.132271 0.789093
4.99511 5.44649 6.84566 -2.411353 1.289477 -1.057239
0.97964 10.59712 2.66101 -0.665196 -0.147938 2.163258
3.99365 10.73295 3.83804 -1.109403 1.028303 -1.772917
2.63006 6.34520 8.69304 0.752145 -2.278937 -0.138422
3.99791 6.59513 15.27526 -0.739965 0.417790 0.553712
1.40127 9.62041 12.04670 1.082129 -0.694102 1.698852
4.21250 9.19510 13.33854 -0.221425 0.318015 -0.510993
1.24400 13.26391 0.27463 -0.171330 1.160786 -0.987302
4.00781 13.25941 5.88423 -1.351028 -0.477923 -0.245653
1.52795 15.85472 2.12719 -0.344903 0.241684 -0.138220
4.10713 16.17514 4.30113 -0.364411 0.044593 -0.365124
1.48702 12.63323 7.77760 -0.662798 -0.330045 -3.357412
3.62940 12.44552 15.00126 -1.486563 -0.743429 -1.303822
1.20420 16.34098 10.87254 -2.681100 2.425114 2.582405
3.83801 15.29278 12.83252 -0.694588 -0.093672 0.272313
6.88080 1.21175 16.74638 0.795883 -0.830414 0.214574
8.16564 2.78728 6.40868 1.666812 -4.961181 -1.670031
7.01182 3.81339 2.00530 -0.788131 0.402867 -1.111732
10.06010 4.15636 4.24846 0.542638 -0.129021 -0.440493
6.65211 1.48786 8.77172 1.003872 -1.297766 1.455481
9.64468 1.55797 14.56489 0.095991 0.154738 -0.416997
7.19024 3.98452 11.03363 0.136495 -0.606691 0.459133
9.97589 4.17289 12.52931 0.322027 0.325093 0.174816
6.73047 6.66240 0.02235 0.718860 -0.240654 0.581452
9.77704 6.67212 6.79588 2.035702 3.049474 -0.311884
6.05927 9.65044 1.45461 -2.276021 -1.650388 0.421147
10.02299 9.58444 5.20515 0.931461 -0.438953 0.554461
7.09473 6.38495 8.92290 -1.924966 1.715419 1.553439
8.99178 7.03184 14.35483 1.976977 -0.040231 0.720938
6.78075 9.00804 11.19361 2.236698 0.064806 0.566942
9.73898 10.00271 12.45820 0.179472 -0.314203 -0.564982
8.04806 13.04931 15.66503 2.362275 0.905433 -0.752811
10.01633 12.21469 6.75864 0.508682 -0.218995 3.014702
6.37957 16.55802 2.34523 -1.645058 0.360064 -1.291269
7.27992 1.58462 4.11640 -2.022735 0.146561 0.082497
7.09653 13.61786 7.76474 0.347829 -1.852099 1.876207
10.46286 13.16908 13.94266 0.149968 -0.207113 0.183671
6.57630 15.69213 10.38979 0.699351 -0.872238 -0.554797
9.59528 15.92241 12.30531 0.384015 -0.360480 -0.000864
12.48529 1.94901 16.78380 0.803321 1.022846 -1.353344
16.02292 1.43934 6.61842 0.308756 -0.070611 0.280885
12.97436 4.37104 2.17336 -0.661640 -0.486036 -1.646533
15.86391 3.84001 4.27214 1.256548 -0.255781 0.288993
13.43736 1.47275 8.95254 1.418147 0.187876 2.370722
15.24577 1.38206 14.76311 -0.676037 -0.590931 0.051976
12.79719 4.42083 10.67448 -0.611896 0.472618 -0.211213
14.98720 4.45873 13.25743 -2.443119 0.697871 0.174993
13.58610 7.26032 1.11415 0.705545 -0.909801 1.189085
15.95415 6.64620 5.90574 4.253257 0.605612 0.228980
12.95546 8.57654 4.05433 0.152339 4.355246 -2.303140
15.87174 9.80558 4.92730 0.685617 -0.354532 -0.925231
12.47388 7.05217 8.59870 -4.124783 2.330688 2.374615
15.51024 6.68256 15.65467 -0.381396 -0.357233 0.155031
12.18874 9.87447 10.27092 -2.350207 0.398667 -2.895034
16.31087 9.70977 14.27188 2.237096 -1.340591 2.324120
13.00885 13.74302 15.99262 1.340072 0.143108 -1.291607
15.55890 12.87220 6.47705 0.183832 0.596599 -0.079617
14.09891 14.92578 1.84337 0.372177 0.830156 -0.632910
16.05095 15.64126 4.31353 0.057879 -0.249062 -1.062890
12.71569 12.95760 8.67097 -0.776933 0.010582 0.410312
15.96283 12.85953 15.13310 0.189588 -0.348974 0.221717
12.74160 15.72480 10.85475 0.392066 0.525548 0.221431
15.55623 15.38864 12.82085 0.340868 -0.106988 -0.959700
0.33762 16.97261 1.02263 3.865503 0.451740 -0.130068
3.19213 2.99728 5.50917 3.813359 -1.084716 -0.590445
2.26598 2.50937 0.80049 -4.062295 -0.354217 0.850528
4.97424 5.58333 4.98481 -1.452401 -2.721249 2.039203
5.56711 2.98036 3.19276 -1.221072 7.235554 -0.508983
2.81680 0.57605 7.54465 0.182748 4.116978 0.354059
0.40316 2.60188 7.47164 0.040968 -3.910749 0.576570
0.92085 1.10362 10.22150 2.041751 -2.536360 -2.782962
3.98505 2.09328 12.97747 1.353712 1.941417 3.174395
3.04314 3.05598 9.23467 -3.844637 -0.946535 1.414504
4.06605 4.68138 14.77920 3.101353 3.345138 -3.372093
6.49784 4.10849 12.84583 -2.878264 -0.748978 -3.222208
3.80900 4.98109 11.62455 -0.762872 -3.912289 1.418517
2.18776 0.49868 15.28860 1.346931 2.524746 1.927449
16.53487 2.37376 15.99321 0.204741 -3.960642 -0.855809
0.41987 4.96751 0.90836 3.908114 -1.192373 -0.719922
4.82032 12.46823 4.30078 -3.019935 -1.151459 2.251185
4.25069 10.16954 1.98641 3.629930 0.767913 2.683228
2.09073 10.81386 4.20988 1.885328 -0.926413 -3.869812
3.25202 5.10698 7.45334 2.511684 3.295306 0.848121
1.46288 5.48566 9.85517 3.732071 -1.024938 -0.729919
3.09788 7.77847 14.06746 4.661165 -0.002094 1.143729
4.72109 10.70876 14.65280 -3.473069 -0.078246 -2.355919
5.84123 8.26043 12.70126 -3.445343 4.836362 -1.994381
3.28433 9.88846 11.90747 -1.481144 -2.102013 3.569173
2.91078 6.55491 16.80445 -0.212949 -1.717090 -3.863853
0.31213 6.41704 15.15747 -1.771165 -0.553692 4.542355
3.33572 15.05425 5.61028 3.139384 -1.127197 -2.301024
2.44796 14.65450 0.89778 -3.894915 -0.240399 1.297931
5.14245 0.53363 5.29164 -4.356223 -0.994824 1.259261
5.27851 15.27834 3.15374 -0.457333 3.852571 1.073682
2.75234 0.01865 3.16060 0.396932 -3.870743 0.269273
2.36311 12.28165 6.13127 1.970182 2.996396 2.809238
16.84188 13.65039 7.62876 1.068514 -3.327512 -1.810562
3.09661 13.44789 13.37563 2.175292 1.392930 1.672758
4.92158 16.27640 14.17914 -3.697057 1.326682 -1.791382
4.85951 14.87207 11.13798 0.992971 2.161008 1.785511
2.21503 16.42494 12.54295 1.333117 -2.327656 -2.589212
2.05504 11.95457 16.04028 2.230022 3.625417 0.386364
16.70191 14.04104 16.42629 1.631525 -3.950375 -1.212807
6.17108 16.62854 0.52383 1.188902 3.170177 1.965017
9.56706 2.59757 5.25696 -0.746224 2.938264 4.399678
7.90472 2.31169 1.09923 -5.087495 0.376037 -4.297385
10.91105 5.49902 5.58188 -3.827579 -0.962997 0.432381
11.54464 3.33316 3.09722 0.824640 3.609193 0.255154
8.43281 4.95513 3.12089 0.229544 0.182338 0.263728
8.18342 1.43197 7.68874 -3.150132 2.431969 0.102224
5.29478 2.54973 7.90737 -2.200204 -10.131526 3.118591
5.98150 16.75747 8.91154 2.399295 1.401362 2.467193
8.83200 2.86817 13.42537 4.026722 -0.022211 0.466833
7.18132 2.09252 10.55937 -1.140089 2.865778 -2.593842
10.41288 5.74911 13.71946 -2.989380 -0.731276 -1.070780
11.67001 3.31716 11.87508 -1.207622 3.755620 -0.900420
8.97428 4.70937 11.01963 -2.116748 -2.609680 2.864444
8.15372 0.51902 15.38297 0.556621 3.928570 0.893770
6.13575 4.84186 0.50445 2.490201 2.207212 1.330898
8.96003 7.96707 5.66792 3.744228 0.324070 1.352441
6.46134 7.75567 1.65141 -0.206103 1.233158 -3.396426
10.80299 10.47129 6.67578 -2.689115 1.689565 -2.236421
11.26714 9.37710 3.69303 1.121473 -1.141076 3.793533
8.48448 5.58314 7.81488 1.887416 15.525225 7.763959
5.79291 7.01025 7.71979 1.588315 -3.643095 0.026706
6.14554 4.99792 9.86808 4.193915 -0.084389 1.210161
9.69489 8.95213 14.20757 -0.919359 -1.373600 -2.554816
7.89423 7.69834 10.21269 -3.548695 -0.159460 -0.660631
10.88826 11.70064 12.64630 -2.837196 -0.324714 2.362819
10.59993 9.00708 11.05436 0.993826 3.912548 1.713040
7.91942 10.46535 11.86468 1.470291 -3.939952 -0.078681
8.62673 6.65734 16.34148 -2.939355 0.817755 -1.836116
5.69602 7.36085 15.60933 -2.098677 -3.088547 2.230161
6.70900 2.66682 5.42748 4.280333 -2.602639 -1.709323
5.95360 1.15796 3.01269 3.059624 -6.444557 -0.770972
8.21499 12.02673 7.52233 1.079783 3.276870 -0.824370
5.12584 13.11485 7.61370 1.533003 0.611436 -2.601190
9.08493 14.32572 13.26517 4.340054 1.392960 -1.131191
7.57174 14.23541 9.60680 -3.135029 1.650603 -1.712088
10.64611 0.23849 13.46269 -4.023420 0.187151 0.020077
10.75519 15.37621 10.79069 1.594524 1.726570 3.110783
7.80144 16.73451 11.66737 0.803756 -3.547133 -1.233549
9.77371 12.42955 15.47160 -2.082190 2.130382 -3.026382
14.91158 2.59503 5.48930 3.803114 0.312068 -0.269087
13.57763 3.44138 0.49795 -3.140415 -0.824301 1.855263
16.95331 5.11105 5.28406 -3.623693 -0.023583 -0.955818
0.10362 2.79728 3.13694 -0.196931 3.898460 0.004696
14.55314 4.96453 3.27959 -0.710394 -4.019340 -1.066100
14.97030 0.54445 8.07000 -0.817222 3.721444 -1.422428
13.04324 0.66374 10.66537 0.500601 -2.353400 -2.965324
14.62065 2.52203 13.26249 2.070295 1.730854 2.967712
13.77934 3.38716 9.23850 -2.201937 -1.820348 2.374174
14.32520 5.37147 14.80522 3.298109 0.842329 -1.148659
14.17065 5.35140 11.70682 -1.132842 -4.214296 1.331516
13.60097 0.73645 15.68661 1.420035 3.944163 0.052976
10.82516 2.62751 15.85918 0.696386 -3.240186 -1.176006
12.24334 6.00246 1.66187 4.143985 -0.849440 0.521599
16.88606 8.34484 5.74009 -4.047328 0.331719 -1.714521
14.02622 8.51735 2.48060 -3.286753 -2.526554 0.615313
16.58770 11.57016 5.45205 -3.724490 -0.969107 1.441822
16.25848 9.74079 3.08920 2.533136 1.895079 3.238026
13.95688 9.60941 5.33320 1.524023 -1.444143 -3.250863
10.73481 7.61773 8.16383 -0.464273 -3.558400 -3.677907
11.62369 5.77746 9.82063 3.130191 -2.690653 -0.025044
15.02098 8.54020 15.24351 4.069158 -1.115626 -1.498003
12.60509 9.01796 8.59042 -0.827725 0.902838 3.126143
16.92727 11.19824 15.33957 -3.840596 0.300829 -2.406676
0.84415 8.80268 13.65595 -2.186605 3.272413 -1.356439
15.21258 6.41574 0.52124 -2.750892 2.507817 -2.292409
14.83865 14.34234 5.32050 3.522742 -0.600122 0.619523
13.96702 15.20363 16.91621 -1.544496 -2.773565 1.305283
16.95635 0.05505 5.49099 -3.512112 0.033689 0.078950
0.48657 14.73762 3.40417 -0.419901 4.116172 -0.510585
14.99891 16.36166 2.84062 0.300890 -3.478834 1.008200
14.04806 11.93171 7.52253 0.579438 3.692848 0.087817
11.17309 13.55038 7.62197 0.754493 -3.932974 0.209618
11.94897 11.85441 10.14936 2.162305 -1.212664 -3.088554
16.20242 13.57718 13.32698 -1.768262 2.198981 2.844540
13.63653 14.61744 9.42352 -3.524489 -1.049520 1.179958
16.27400 16.78486 14.08887 -3.394393 0.459212 -1.013033
16.34979 15.64495 11.05703 1.874879 0.706365 3.551474
13.54025 15.31829 12.64271 2.482921 0.964585 -3.222445
14.17200 12.38976 15.48066 1.829535 3.637450 0.001569
12.03213 14.28465 14.40019 -1.335986 -3.106153 2.037902
2.77702 4.86892 2.92072 -0.143123 -2.554992 0.392855
0.64427 12.32680 1.86319 0.574576 0.721223 -0.170281
5.25466 2.12000 15.97913 0.461391 -2.317429 -0.400609
6.01961 3.94654 7.17451 -2.696069 5.398066 -0.388049
0.60546 11.31051 11.92920 3.529827 0.287094 -0.423270
4.67512 13.56030 16.06935 -0.217770 -0.278738 -0.025211
2.13721 15.33414 9.62102 -1.859486 5.242855 1.196179
8.74607 10.80225 4.57696 0.687356 -3.569783 1.341917
8.65166 2.41919 3.15063 -0.796480 -3.072768 -0.241717
7.56117 14.93464 6.50046 1.742068 -2.012502 1.076056
11.90946 0.96079 1.27552 0.915916 0.051016 -0.619646
12.56591 6.83631 4.66326 -8.863736 5.391251 -3.038060
13.56199 7.36900 10.09219 1.226377 -1.014947 -0.676769
13.63985 9.58356 11.43213 -3.092110 0.639954 0.164653
2.01913 3.93592 15.49761 -0.702181 0.850653 0.217225
0.81057 8.56600 10.60631 0.829749 -0.048874 1.332988
8.29885 4.36777 7.21963 2.822041 -3.540315 -1.319033
6.30732 10.14260 16.65772 -2.396497 -3.755381 -1.222707
8.18229 16.17655 2.73232 -0.187604 -1.060162 -3.084788
7.96880 0.00564 4.90263 -0.913472 2.029390 1.984930
4.05797 7.05746 9.69488 -1.612305 -0.261625 -0.199909
1.29923 3.16465 11.80571 2.000479 -0.933002 -0.957849
7.42439 6.80684 13.34723 1.835920 -0.142343 1.139361
4.86423 9.23852 5.08375 -1.319529 -0.174211 0.996203
2.02944 9.37208 1.26881 -1.682708 -1.689748 0.541780
15.50952 6.31468 7.96721 0.339614 -0.985099 0.391496
1.59242 7.89384 7.67047 -0.882579 -1.204497 -0.321599
1.02001 10.76963 8.69740 -0.826766 0.849303 -0.967447
2.84134 13.68889 9.03284 2.829420 -6.841506 -3.229068
7.43289 10.75228 2.64639 -1.621824 -1.611002 -2.977223
7.04457 11.96784 0.19152 2.550215 5.397129 2.217212
9.76710 12.84053 4.73350 4.270371 5.932241 0.654181
8.09576 15.12520 16.16753 1.385972 -0.909228 0.603957
15.14353 13.10807 2.19442 0.500988 0.503494 -0.850891
5.33233 9.80914 9.85031 -0.292246 1.053605 0.750609
7.00809 12.79268 13.81748 -0.810903 -1.975666 -0.279882
12.12018 14.72994 2.61064 -0.659211 2.152307 0.790742
11.72532 1.30196 7.69689 0.736466 0.074434 -1.239246
0.10117 4.74259 13.15637 -3.133991 1.687282 1.757407
14.17469 6.67851 4.84176 13.883524 -0.688275 1.512465
15.29763 10.50420 12.57945 -0.045145 0.778468 4.341943
12.78494 8.35878 16.47303 0.589201 0.536978 -0.026220
11.62133 12.89763 0.35588 0.235301 0.235610 0.544402
3.29037 5.42602 2.15105 0.515419 0.172601 -0.628670
1.69058 12.45938 2.12194 1.541054 -0.592289 -0.251755
4.61905 2.41556 16.82392 -0.102160 -0.166367 0.129342
2.22535 5.59612 3.50289 -0.412912 0.227102 0.563497
0.23078 11.67545 1.10779 0.165108 -1.214018 -1.282801
5.57838 3.01844 15.46340 0.158817 0.268083 -0.271858
6.10261 8.98278 4.66905 0.419509 0.313433 -0.615219
2.28712 10.09257 0.17339 -0.262904 0.893717 -0.088683
15.01417 7.45349 8.51497 0.455698 0.327736 -0.810195
2.43807 8.88836 7.40430 0.863822 -0.152375 0.074390
2.00580 10.46200 9.57540 0.447938 0.999773 -0.449017
3.97685 12.98326 9.14578 1.047399 -1.615912 -0.636411
6.92845 11.98700 2.88303 -0.532495 -0.164393 0.098465
7.27840 12.53627 1.35908 1.133241 2.577286 0.349214
8.50847 13.23780 4.53668 -0.257935 -0.052883 0.334984
6.99404 15.71305 15.68718 -0.353571 -0.835230 -0.442337
14.42570 12.31341 2.96747 -1.105716 0.058659 0.493693
5.89864 10.03924 8.65662 0.911748 -0.125798 -0.027513
6.90007 13.94817 13.16252 0.293508 0.641783 0.400190
11.94347 13.48572 3.05509 0.657670 -0.398723 -0.059910
10.64397 1.05539 8.43710 0.000332 -0.096255 0.899806
0.35571 5.83923 12.43261 -0.567068 0.398171 -0.230693
13.52264 5.52910 5.10234 3.868216 -2.739079 2.072481
16.00427 10.25598 11.49019 0.524906 -0.564497 0.189602
11.48358 8.12161 16.36917 -0.786489 -0.645535 0.604680
11.71878 11.56280 0.28620 0.410174 -0.356170 -0.761308
6.98130 4.06728 6.74625 -2.235239 0.233551 -0.738716
6.06483 3.77163 8.24672 1.034634 2.383894 0.871524
5.54940 3.09028 6.67858 0.002188 1.927294 -2.777722
16.93951 11.44683 12.74141 0.202138 1.025954 0.653197
1.38075 12.07528 11.98030 0.407079 0.363573 -0.057862
0.07511 11.40802 10.99828 -0.132979 0.423539 -0.583202
5.72915 13.50928 15.74911 -0.754276 0.255590 0.010138
4.31302 14.59419 16.01283 -0.154827 -0.013378 -0.113962
4.60985 13.22204 0.11013 -0.079201 0.052641 0.048805
1.48428 14.58122 9.19321 -2.553733 1.359579 0.563066
2.51059 15.99577 8.83239 0.065176 0.341807 -0.052472
2.98204 14.86486 10.12683 0.296502 2.049088 2.285863
7.85653 10.27722 4.25864 -0.179190 -1.100222 1.416526
8.47994 11.48343 5.35643 -1.185097 -0.911139 0.709272
9.16259 11.38601 3.74394 -0.333452 -1.510740 -0.113665
9.56468 2.40332 3.75023 0.006681 -0.750725 -0.967506
8.81242 1.87257 2.21684 0.759358 -0.141083 0.552039
8.39274 3.45356 2.97171 0.965414 0.115755 0.246860
6.92816 15.51479 7.14079 -1.309170 0.540506 1.284431
7.34885 14.09279 5.83748 -0.504302 -0.831705 -0.037618
6.96401 15.45458 5.75070 -0.472675 0.531905 -0.596904
12.60267 1.13254 2.11478 -0.082696 -0.025914 -0.130140
10.92054 1.28856 1.53611 -0.651169 0.248336 0.222655
11.89982 16.89949 1.02642 -0.071985 -0.252969 -0.167185
13.04766 6.09524 3.99625 -3.701644 -0.385823 -2.612567
12.93190 6.73628 5.69540 -3.466847 0.780468 2.011679
11.48290 6.69415 4.66355 -1.027388 -0.615883 0.248206
14.08636 8.29668 9.95867 0.550358 -0.165628 -0.622944
12.93318 7.42960 10.97811 -0.522862 -0.507277 -0.373795
14.26111 6.55830 10.20116 0.453212 -0.495819 0.333570
13.43318 10.09046 12.39992 -1.241043 -0.376090 -0.947677
13.78759 8.53921 11.61038 0.251779 0.128547 0.958150
14.53213 9.99576 10.99756 -0.805819 -0.060787 -1.647753
2.25734 4.20055 14.46203 -0.557671 -0.256977 0.361688
2.90367 3.57682 16.00998 -0.039783 -0.000978 0.055508
1.25644 3.17407 15.51580 -0.756907 -0.044230 -0.173592
1.35747 7.62039 10.57550 -0.255115 -0.193317 0.106504
16.74253 8.36987 10.69691 -0.281994 -0.155458 0.019801
1.01135 9.08474 9.66314 -0.350704 -0.859949 0.462212
7.88562 5.14746 6.54213 -0.758999 -1.532755 -3.966355
7.71373 4.31672 8.14772 -0.711939 -3.207463 1.156807
9.38313 4.56655 7.42259 2.640610 -3.426191 -1.484279
5.68965 11.04822 16.43026 -0.500332 -2.063895 -0.664525
7.35693 10.35453 16.46552 0.274729 -1.710276 -0.660257
5.96851 9.32565 16.03105 -0.261561 -0.579328 -0.427094
8.72086 15.96721 1.80686 0.008885 -0.243473 -0.454362
8.65301 0.02002 3.21959 0.253755 -0.329465 -1.159604
8.23177 15.30661 3.38014 0.454020 -0.364763 -0.284624
9.02374 16.92556 4.68029 0.393359 -0.221185 0.795645
7.42758 16.14651 4.49827 0.040243 0.579570 0.674628
7.82766 0.05774 5.97584 0.150378 0.251720 0.266887
4.83001 6.31342 9.81416 -0.116460 -0.209736 0.389651
4.46294 7.91021 9.15355 -0.345126 -0.185015 0.061626
3.68121 7.35721 10.67754 0.016402 0.103350 0.086938
1.42861 2.09240 11.65406 0.373878 0.062799 -0.036415
1.57666 3.38641 12.84659 0.385082 -0.549235 -0.597787
0.26352 3.43734 11.62381 0.254480 -0.606279 -0.657333
6.56125 6.89734 14.02014 0.621104 -0.060024 -0.301472
7.40618 7.55981 12.55079 0.995865 -0.695558 0.495579
7.43182 5.84255 12.88603 0.159510 -0.692476 -0.146687
-----------------------------------------------------------------------------------
total drift: 0.037214 0.026215 -0.068960
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.1882343540 eV
energy without entropy= -1799.1294324297 energy(sigma->0) = -1799.16863371
d Force = 0.2741825E-01[ 0.274E-01, 0.275E-01] d Energy = 0.2742852E-01-0.103E-04
d Force =-0.6226818E-01[-0.624E-01,-0.622E-01] d Ewald =-0.6226829E-01 0.106E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 77 -------------------------------------------
--------------------------------------------
Iteration 77( 1) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 77( 2) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 77( 3) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 77( 4) number of electron 1312.0000239 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0290479 -503.6405912 -538.9281233 -5.8215682 -3.5210080 40.0823035
in kB -172.5215443 -164.2421204 -175.7497296 -1.8984703 -1.1482351 13.0712310
external PRESSURE = -170.8377981 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.92 kB
total pressure = -167.92 kB
Total+kin. -169.484 -161.400 -172.868 -2.110 -0.949 13.032
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12369 1.34362 16.78435 0.200040 -0.715846 0.041347
4.13886 1.63358 6.54833 -2.319632 -0.971005 -1.487641
1.38072 3.74887 1.97390 -1.228698 -0.293126 -0.745407
4.15920 4.05739 4.13788 0.809845 0.486167 1.254444
1.77556 1.76761 8.61470 0.006688 0.966812 0.077713
4.09196 1.03207 14.66323 -0.977420 -0.755234 -1.359636
2.40351 4.13202 10.64708 0.692108 0.829353 -1.539975
4.58138 3.98363 13.03563 0.245716 -0.087897 -0.451980
1.39571 5.48031 16.38468 -1.158567 1.131781 0.787911
4.99513 5.44646 6.84563 -2.412440 1.291184 -1.057728
0.97963 10.59714 2.66101 -0.665008 -0.147675 2.164439
3.99368 10.73297 3.83805 -1.110000 1.028134 -1.773385
2.63008 6.34526 8.69305 0.752080 -2.280589 -0.138394
3.99792 6.59515 15.27525 -0.740217 0.416604 0.553237
1.40122 9.62038 12.04666 1.083199 -0.693684 1.699353
4.21251 9.19507 13.33857 -0.221756 0.318331 -0.512650
1.24397 13.26390 0.27461 -0.171662 1.161258 -0.987570
4.00784 13.25940 5.88420 -1.351506 -0.477989 -0.245380
1.52792 15.85472 2.12717 -0.344576 0.241461 -0.137727
4.10705 16.17512 4.30112 -0.364075 0.044937 -0.365255
1.48705 12.63323 7.77756 -0.663298 -0.329568 -3.356496
3.62945 12.44555 15.00126 -1.487730 -0.744528 -1.304970
1.20423 16.34097 10.87253 -2.682491 2.425490 2.582506
3.83795 15.29283 12.83254 -0.694119 -0.094067 0.271890
6.88075 1.21177 16.74639 0.796670 -0.830796 0.214167
8.16564 2.78726 6.40864 1.668134 -4.960400 -1.667657
7.01182 3.81336 2.00528 -0.786618 0.402689 -1.110484
10.06006 4.15636 4.24844 0.543150 -0.128209 -0.440239
6.65206 1.48785 8.77176 1.003790 -1.296599 1.453967
9.64465 1.55801 14.56488 0.095596 0.153867 -0.417111
7.19023 3.98453 11.03364 0.136194 -0.607060 0.459049
9.97592 4.17289 12.52930 0.321930 0.325275 0.174623
6.73047 6.66241 0.02235 0.719004 -0.240969 0.581889
9.77703 6.67216 6.79588 2.033563 3.047354 -0.311609
6.05926 9.65043 1.45464 -2.274539 -1.649317 0.420642
10.02297 9.58443 5.20520 0.932555 -0.439226 0.553178
7.09473 6.38496 8.92297 -1.924590 1.713379 1.551363
8.99173 7.03183 14.35486 1.977598 -0.040064 0.721474
6.78075 9.00803 11.19359 2.236024 0.065389 0.567561
9.73900 10.00267 12.45816 0.179350 -0.313737 -0.564491
8.04806 13.04930 15.66508 2.363241 0.906437 -0.753182
10.01632 12.21471 6.75873 0.508010 -0.219206 3.012386
6.37955 16.55801 2.34523 -1.644561 0.360680 -1.291427
7.27994 1.58465 4.11640 -2.022601 0.144873 0.082188
7.09650 13.61780 7.76475 0.347641 -1.851636 1.876045
10.46290 13.16912 13.94261 0.149992 -0.207117 0.185162
6.57633 15.69218 10.38978 0.699669 -0.872297 -0.553931
9.59525 15.92238 12.30533 0.384538 -0.360768 -0.000901
12.48529 1.94901 16.78378 0.804151 1.022732 -1.353546
16.02296 1.43932 6.61840 0.308462 -0.070977 0.281296
12.97433 4.37102 2.17334 -0.662038 -0.485513 -1.646067
15.86390 3.84001 4.27216 1.256330 -0.256421 0.288998
13.43738 1.47273 8.95251 1.417497 0.187739 2.370694
15.24577 1.38205 14.76307 -0.676014 -0.590450 0.051813
12.79718 4.42087 10.67447 -0.611996 0.471767 -0.212128
14.98719 4.45871 13.25743 -2.441715 0.698163 0.175428
13.58616 7.26034 1.11417 0.704606 -0.909407 1.188586
15.95417 6.64625 5.90577 4.254120 0.606569 0.230969
12.95547 8.57656 4.05440 0.150064 4.355133 -2.305443
15.87179 9.80553 4.92732 0.684723 -0.354114 -0.925852
12.47382 7.05221 8.59868 -4.124505 2.331455 2.377412
15.51026 6.68257 15.65463 -0.381803 -0.356852 0.155743
12.18874 9.87448 10.27091 -2.349414 0.397644 -2.894943
16.31091 9.70976 14.27185 2.236369 -1.339515 2.323322
13.00886 13.74301 15.99260 1.338923 0.142479 -1.290294
15.55890 12.87217 6.47704 0.184122 0.597191 -0.079349
14.09895 14.92576 1.84334 0.370459 0.830098 -0.632925
16.05097 15.64125 4.31358 0.057623 -0.249091 -1.063561
12.71566 12.95761 8.67100 -0.775752 0.010909 0.410227
15.96280 12.85951 15.13308 0.189588 -0.349222 0.222180
12.74162 15.72478 10.85474 0.391806 0.526123 0.221922
15.55623 15.38865 12.82086 0.340655 -0.106826 -0.960273
0.33762 16.97261 1.02267 3.865726 0.451530 -0.130380
3.19217 2.99733 5.50921 3.812975 -1.085097 -0.590414
2.26592 2.50936 0.80043 -4.062084 -0.354662 0.850369
4.97424 5.58325 4.98482 -1.452710 -2.720723 2.038407
5.56704 2.98040 3.19281 -1.221934 7.234567 -0.507879
2.81682 0.57606 7.54464 0.182939 4.117021 0.354103
0.40317 2.60183 7.47170 0.041240 -3.910503 0.576406
0.92080 1.10360 10.22150 2.042364 -2.536645 -2.782800
3.98505 2.09327 12.97748 1.353329 1.941533 3.174232
3.04314 3.05597 9.23469 -3.844839 -0.946540 1.414483
4.06604 4.68147 14.77920 3.100993 3.345006 -3.371848
6.49779 4.10849 12.84582 -2.878216 -0.748894 -3.222252
3.80896 4.98111 11.62458 -0.762726 -3.912645 1.418384
2.18778 0.49865 15.28856 1.347176 2.524658 1.927378
16.53495 2.37375 15.99317 0.204550 -3.960931 -0.855561
0.41990 4.96752 0.90837 3.907911 -1.192443 -0.719669
4.82030 12.46828 4.30082 -3.019992 -1.151266 2.251494
4.25063 10.16959 1.98645 3.630027 0.767888 2.683401
2.09074 10.81387 4.20986 1.885454 -0.926411 -3.869345
3.25200 5.10701 7.45333 2.511885 3.295193 0.848189
1.46288 5.48568 9.85519 3.732509 -1.025510 -0.729927
3.09790 7.77850 14.06743 4.661308 -0.001971 1.143913
4.72111 10.70882 14.65286 -3.473453 -0.077804 -2.355980
5.84119 8.26051 12.70119 -3.443551 4.834717 -1.993434
3.28434 9.88849 11.90746 -1.481350 -2.102488 3.569489
2.91077 6.55486 16.80439 -0.212820 -1.716530 -3.863361
0.31215 6.41704 15.15754 -1.771339 -0.553561 4.542668
3.33576 15.05431 5.61027 3.139061 -1.127207 -2.301236
2.44799 14.65442 0.89778 -3.895271 -0.239794 1.297801
5.14241 0.53371 5.29164 -4.356115 -0.994784 1.259485
5.27854 15.27836 3.15369 -0.457327 3.852202 1.073687
2.75236 0.01859 3.16052 0.396615 -3.870461 0.269641
2.36307 12.28166 6.13129 1.970581 2.996339 2.809094
16.84186 13.65036 7.62877 1.068257 -3.327303 -1.810857
3.09660 13.44792 13.37563 2.175293 1.393179 1.672604
4.92160 16.27647 14.17910 -3.697736 1.326460 -1.791223
4.85954 14.87207 11.13804 0.992258 2.161177 1.784956
2.21502 16.42492 12.54291 1.333380 -2.327616 -2.589117
2.05506 11.95456 16.04030 2.230056 3.625485 0.386417
16.70195 14.04102 16.42630 1.631448 -3.949931 -1.212853
6.17110 16.62858 0.52378 1.188701 3.170223 1.965574
9.56701 2.59757 5.25704 -0.746421 2.937416 4.398351
7.90472 2.31171 1.09917 -5.087196 0.375695 -4.296860
10.91103 5.49902 5.58182 -3.826721 -0.961610 0.432845
11.54463 3.33315 3.09720 0.825632 3.608812 0.254333
8.43282 4.95513 3.12092 0.229541 0.180548 0.263675
8.18344 1.43202 7.68882 -3.150728 2.431819 0.101597
5.29480 2.54967 7.90739 -2.199018 -10.132178 3.117621
5.98154 16.75759 8.91150 2.398880 1.400332 2.467763
8.83197 2.86820 13.42542 4.026996 -0.022300 0.466863
7.18130 2.09252 10.55938 -1.140513 2.865792 -2.594068
10.41290 5.74913 13.71946 -2.989278 -0.731710 -1.070964
11.67004 3.31717 11.87508 -1.207854 3.755873 -0.900076
8.97427 4.70934 11.01959 -2.116832 -2.609422 2.864880
8.15375 0.51905 15.38297 0.556731 3.928605 0.893486
6.13576 4.84184 0.50446 2.489963 2.207692 1.330194
8.95997 7.96703 5.66793 3.744628 0.323995 1.353342
6.46136 7.75570 1.65141 -0.206650 1.232727 -3.396330
10.80299 10.47130 6.67573 -2.688751 1.689385 -2.235203
11.26712 9.37710 3.69296 1.122007 -1.141150 3.795189
8.48440 5.58315 7.81492 1.884041 15.513819 7.760182
5.79289 7.01020 7.71981 1.588658 -3.642401 0.027095
6.14548 4.99793 9.86812 4.194654 -0.084194 1.209983
9.69488 8.95210 14.20761 -0.919599 -1.373880 -2.555466
7.89423 7.69836 10.21271 -3.548654 -0.159720 -0.660894
10.88831 11.70065 12.64631 -2.837202 -0.324704 2.362122
10.59991 9.00710 11.05433 0.993524 3.912408 1.713214
7.91941 10.46532 11.86462 1.470233 -3.939940 -0.078829
8.62678 6.65731 16.34144 -2.939572 0.817573 -1.836642
5.69602 7.36082 15.60929 -2.099046 -3.088142 2.230186
6.70905 2.66683 5.42751 4.279921 -2.603630 -1.710548
5.95366 1.15787 3.01264 3.059806 -6.442832 -0.770310
8.21504 12.02664 7.52228 1.079874 3.277107 -0.823499
5.12582 13.11485 7.61369 1.533062 0.611121 -2.600817
9.08493 14.32581 13.26517 4.339311 1.392805 -1.131599
7.57175 14.23537 9.60690 -3.135139 1.650829 -1.712492
10.64611 0.23851 13.46265 -4.023512 0.187325 0.020310
10.75520 15.37615 10.79077 1.594310 1.726545 3.110395
7.80142 16.73448 11.66737 0.803419 -3.546968 -1.233823
9.77365 12.42959 15.47155 -2.081648 2.130065 -3.026013
14.91164 2.59500 5.48929 3.803008 0.312178 -0.269022
13.57761 3.44133 0.49791 -3.140432 -0.824226 1.855021
16.95331 5.11101 5.28408 -3.625103 -0.021662 -0.955751
0.10371 2.79723 3.13701 -0.197131 3.898671 0.003999
14.55314 4.96445 3.27956 -0.710139 -4.018568 -1.065226
14.97030 0.54439 8.06995 -0.816804 3.721616 -1.422457
13.04322 0.66371 10.66534 0.500808 -2.353604 -2.965394
14.62067 2.52205 13.26259 2.070185 1.730586 2.967312
13.77928 3.38719 9.23842 -2.201345 -1.820322 2.374587
14.32525 5.37146 14.80526 3.297943 0.842222 -1.149219
14.17069 5.35144 11.70681 -1.132860 -4.214639 1.332051
13.60089 0.73654 15.68661 1.420245 3.943835 0.052925
10.82518 2.62749 15.85924 0.696550 -3.239844 -1.175921
12.24333 6.00248 1.66191 4.144453 -0.850348 0.521595
16.88604 8.34478 5.74010 -4.047106 0.331420 -1.714533
14.02617 8.51744 2.48063 -3.285804 -2.527183 0.615836
16.58765 11.57023 5.45204 -3.724124 -0.969499 1.442147
16.25844 9.74080 3.08924 2.533326 1.894732 3.238302
13.95690 9.60936 5.33322 1.524304 -1.445022 -3.250372
10.73477 7.61772 8.16385 -0.463386 -3.558222 -3.678179
11.62370 5.77741 9.82063 3.130155 -2.690055 -0.025057
15.02103 8.54022 15.24352 4.069430 -1.115939 -1.498296
12.60510 9.01796 8.59040 -0.827469 0.902716 3.126253
16.92724 11.19826 15.33959 -3.840000 0.300773 -2.406628
0.84418 8.80267 13.65592 -2.186548 3.272314 -1.356489
15.21253 6.41575 0.52119 -2.749997 2.507616 -2.291797
14.83865 14.34230 5.32050 3.522855 -0.599879 0.619540
13.96701 15.20361 16.91632 -1.543576 -2.772589 1.304755
16.95635 0.05506 5.49099 -3.512108 0.033489 0.078995
0.48656 14.73768 3.40421 -0.419779 4.115664 -0.510556
14.99895 16.36158 2.84058 0.300887 -3.478161 1.008500
14.04800 11.93175 7.52255 0.579302 3.692438 0.087930
11.17309 13.55036 7.62194 0.754133 -3.933170 0.209988
11.94905 11.85444 10.14941 2.161773 -1.212710 -3.088966
16.20243 13.57722 13.32702 -1.768135 2.198945 2.843932
13.63647 14.61742 9.42349 -3.524495 -1.049867 1.180001
16.27395 16.78488 14.08880 -3.394252 0.459316 -1.012632
16.34976 15.64502 11.05701 1.875391 0.705994 3.551556
13.54024 15.31835 12.64266 2.482958 0.964201 -3.222214
14.17199 12.38977 15.48068 1.829848 3.636896 0.001098
12.03210 14.28465 14.40019 -1.335845 -3.105578 2.036814
2.77707 4.86890 2.92074 -0.144796 -2.557144 0.392509
0.64438 12.32682 1.86319 0.573421 0.721211 -0.169811
5.25468 2.11997 15.97914 0.458245 -2.317644 -0.397294
6.01964 3.94669 7.17445 -2.699062 5.394061 -0.389665
0.60553 11.31052 11.92920 3.539756 0.286228 -0.428485
4.67507 13.56029 16.06926 -0.213498 -0.274853 -0.022997
2.13719 15.33420 9.62104 -1.853276 5.240721 1.194208
8.74611 10.80217 4.57701 0.689927 -3.572955 1.333790
8.65170 2.41913 3.15056 -0.793723 -3.074184 -0.241569
7.56118 14.93460 6.50044 1.743869 -2.016875 1.068882
11.90950 0.96080 1.27550 0.924979 0.049154 -0.618846
12.56579 6.83624 4.66322 -8.848256 5.387810 -3.035873
13.56200 7.36898 10.09225 1.217936 -1.017183 -0.675905
13.63985 9.58353 11.43210 -3.100864 0.648724 0.171654
2.01913 3.93589 15.49754 -0.702132 0.855527 0.216788
0.81052 8.56601 10.60634 0.831824 -0.050273 1.328938
8.29890 4.36776 7.21964 2.827253 -3.530980 -1.317497
6.30735 10.14253 16.65771 -2.402456 -3.747868 -1.223303
8.18229 16.17662 2.73232 -0.187606 -1.061341 -3.087378
7.96880 0.00552 4.90271 -0.919142 2.030696 1.981212
4.05801 7.05742 9.69493 -1.616578 -0.258569 -0.200818
1.29931 3.16470 11.80565 2.001983 -0.936105 -0.953212
7.42432 6.80677 13.34725 1.834878 -0.131632 1.142181
4.86429 9.23853 5.08369 -1.323415 -0.173435 0.998084
2.02948 9.37205 1.26889 -1.683162 -1.689049 0.541539
15.50949 6.31464 7.96722 0.336880 -0.979825 0.393520
1.59242 7.89385 7.67046 -0.883218 -1.205266 -0.321227
1.01998 10.76961 8.69737 -0.821896 0.849018 -0.963615
2.84140 13.68888 9.03282 2.828914 -6.835692 -3.225696
7.43290 10.75231 2.64639 -1.624339 -1.606168 -2.975423
7.04457 11.96786 0.19150 2.547753 5.393511 2.211946
9.76711 12.84052 4.73352 4.271769 5.932814 0.655437
8.09574 15.12524 16.16753 1.386036 -0.909780 0.603610
15.14350 13.10807 2.19434 0.505280 0.506814 -0.854750
5.33227 9.80913 9.85033 -0.291797 1.053701 0.749581
7.00814 12.79266 13.81752 -0.810712 -1.978702 -0.279149
12.12016 14.72996 2.61061 -0.658121 2.153958 0.790825
11.72532 1.30202 7.69688 0.737490 0.074940 -1.240237
0.10116 4.74264 13.15639 -3.134422 1.686238 1.756486
14.17474 6.67849 4.84177 13.870422 -0.689909 1.509601
15.29768 10.50421 12.57947 -0.046927 0.779377 4.348202
12.78496 8.35875 16.47304 0.594226 0.537693 -0.025955
11.62137 12.89765 0.35586 0.235751 0.235505 0.543865
3.29009 5.42618 2.15108 0.517459 0.173283 -0.630454
1.69070 12.45935 2.12182 1.542776 -0.592579 -0.251261
4.61905 2.41545 16.82410 -0.100173 -0.166965 0.126122
2.22531 5.59601 3.50279 -0.414314 0.228378 0.565661
0.23128 11.67523 1.10781 0.164818 -1.214909 -1.284477
5.57829 3.01838 15.46338 0.159179 0.269411 -0.272116
6.10249 8.98277 4.66893 0.423238 0.312678 -0.616568
2.28692 10.09269 0.17351 -0.262709 0.893377 -0.089007
15.01421 7.45374 8.51511 0.457799 0.322788 -0.812502
2.43807 8.88830 7.40434 0.864505 -0.151312 0.074122
2.00612 10.46211 9.57540 0.443516 1.000364 -0.452383
3.97695 12.98308 9.14561 1.045719 -1.614052 -0.636108
6.92842 11.98727 2.88292 -0.530635 -0.168779 0.097390
7.27834 12.53629 1.35886 1.134036 2.579184 0.353486
8.50854 13.23776 4.53663 -0.259127 -0.052587 0.334942
6.99392 15.71282 15.68717 -0.353818 -0.834508 -0.442341
14.42594 12.31342 2.96726 -1.109308 0.055006 0.497533
5.89853 10.03928 8.65657 0.911299 -0.125959 -0.026586
6.89971 13.94790 13.16240 0.293484 0.644560 0.399022
11.94350 13.48577 3.05501 0.657405 -0.400007 -0.059504
10.64404 1.05508 8.43697 -0.000562 -0.096716 0.900511
0.35542 5.83930 12.43259 -0.566910 0.398213 -0.230696
13.52276 5.52910 5.10253 3.866729 -2.736723 2.071323
16.00427 10.25608 11.49042 0.527578 -0.565703 0.184860
11.48382 8.12137 16.36901 -0.790838 -0.646560 0.604264
11.71901 11.56285 0.28609 0.410083 -0.356086 -0.761318
6.98119 4.06720 6.74601 -2.232642 0.235109 -0.738094
6.06447 3.77184 8.24667 1.034660 2.382954 0.871337
5.54942 3.09045 6.67838 0.001944 1.928871 -2.773942
16.94008 11.44700 12.74132 0.193423 1.026921 0.663058
1.38088 12.07524 11.98019 0.407794 0.363075 -0.058432
0.07509 11.40821 10.99852 -0.135332 0.423668 -0.587718
5.72931 13.50935 15.74912 -0.759765 0.256157 0.011102
4.31287 14.59429 16.01310 -0.153292 -0.017291 -0.114423
4.60988 13.22187 0.11006 -0.079195 0.053025 0.047240
1.48433 14.58134 9.19318 -2.554588 1.357768 0.561921
2.51069 15.99599 8.83246 0.063938 0.339382 -0.050678
2.98207 14.86520 10.12713 0.295492 2.046363 2.282382
7.85652 10.27731 4.25884 -0.180135 -1.101729 1.415173
8.47997 11.48325 5.35617 -1.186539 -0.904354 0.717366
9.16266 11.38616 3.74403 -0.334323 -1.513346 -0.112678
9.56471 2.40320 3.75032 0.005221 -0.751990 -0.968246
8.81243 1.87229 2.21676 0.758809 -0.137945 0.554684
8.39311 3.45367 2.97204 0.962348 0.116158 0.243634
6.92826 15.51465 7.14064 -1.312939 0.544245 1.288828
7.34890 14.09256 5.83757 -0.503630 -0.829286 -0.036376
6.96395 15.45456 5.75061 -0.471148 0.529642 -0.595131
12.60289 1.13252 2.11482 -0.086202 -0.026603 -0.133552
10.92077 1.28872 1.53587 -0.657197 0.249841 0.225310
11.89983 16.89948 1.02638 -0.072267 -0.251929 -0.166775
13.04763 6.09502 3.99611 -3.701829 -0.383132 -2.607913
12.93168 6.73652 5.69554 -3.464604 0.778881 2.007838
11.48271 6.69414 4.66370 -1.027102 -0.615908 0.248619
14.08625 8.29647 9.95874 0.554273 -0.158489 -0.623835
12.93305 7.42961 10.97808 -0.522448 -0.506756 -0.373888
14.26089 6.55831 10.20128 0.457204 -0.499938 0.333749
13.43296 10.09055 12.40008 -1.238380 -0.379445 -0.954851
13.78784 8.53947 11.61051 0.251804 0.119880 0.958750
14.53192 9.99575 10.99762 -0.800113 -0.057294 -1.649679
2.25727 4.20073 14.46197 -0.557187 -0.257635 0.362387
2.90354 3.57694 16.01005 -0.037153 -0.002080 0.055694
1.25653 3.17412 15.51575 -0.759663 -0.046983 -0.173738
1.35758 7.62045 10.57512 -0.256205 -0.192474 0.108421
16.74251 8.36974 10.69680 -0.282064 -0.155457 0.019828
1.01143 9.08465 9.66308 -0.351690 -0.859077 0.463717
7.88540 5.14739 6.54182 -0.754745 -1.535569 -3.959123
7.71360 4.31621 8.14770 -0.707437 -3.202937 1.153697
9.38365 4.56648 7.42237 2.628371 -3.423744 -1.484662
5.68925 11.04823 16.43001 -0.493127 -2.069758 -0.661517
7.35691 10.35448 16.46531 0.274049 -1.709935 -0.660281
5.96839 9.32547 16.03134 -0.261640 -0.580259 -0.428186
8.72093 15.96728 1.80688 0.008330 -0.243777 -0.454377
8.65321 0.01992 3.21948 0.254097 -0.326671 -1.156883
8.23173 15.30669 3.38006 0.454277 -0.366504 -0.283332
9.02365 16.92550 4.68051 0.397275 -0.222117 0.793915
7.42741 16.14648 4.49822 0.041566 0.580690 0.675352
7.82753 0.05771 5.97580 0.149888 0.251564 0.269999
4.82999 6.31352 9.81418 -0.113197 -0.213392 0.390209
4.46291 7.91001 9.15331 -0.345127 -0.184016 0.063008
3.68111 7.35709 10.67759 0.017317 0.104174 0.085946
1.42855 2.09237 11.65422 0.373730 0.064186 -0.037738
1.57705 3.38617 12.84661 0.382466 -0.547642 -0.600434
0.26368 3.43748 11.62379 0.253383 -0.606039 -0.656685
6.56125 6.89737 14.02040 0.622685 -0.059319 -0.304912
7.40654 7.55952 12.55046 0.993678 -0.695951 0.498216
7.43174 5.84273 12.88615 0.159347 -0.702069 -0.150015
-----------------------------------------------------------------------------------
total drift: 0.037904 0.025736 -0.065468
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.2160088474 eV
energy without entropy= -1799.1575023633 energy(sigma->0) = -1799.19650669
d Force = 0.2777186E-01[ 0.277E-01, 0.278E-01] d Energy = 0.2777449E-01-0.263E-05
d Force =-0.6151417E-01[-0.616E-01,-0.614E-01] d Ewald =-0.6151333E-01-0.835E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 78 -------------------------------------------
--------------------------------------------
Iteration 78( 1) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 78( 2) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 78( 3) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 78( 4) number of electron 1312.0000239 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0574111 -503.6638766 -538.9666143 -5.8118557 -3.5290137 40.0366560
in kB -172.5307939 -164.2497140 -175.7622819 -1.8953030 -1.1508459 13.0563449
external PRESSURE = -170.8475966 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.93 kB
total pressure = -167.92 kB
Total+kin. -169.488 -161.399 -172.876 -2.109 -0.951 13.018
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12371 1.34355 16.78436 0.199915 -0.714770 0.041053
4.13883 1.63358 6.54834 -2.317976 -0.970412 -1.486902
1.38068 3.74884 1.97390 -1.228038 -0.293146 -0.745019
4.15918 4.05739 4.13785 0.810806 0.486221 1.254968
1.77555 1.76761 8.61475 0.006204 0.966382 0.077677
4.09191 1.03206 14.66324 -0.977053 -0.755322 -1.359273
2.40351 4.13198 10.64707 0.693189 0.830869 -1.541169
4.58132 3.98364 13.03558 0.246434 -0.087774 -0.451387
1.39573 5.48030 16.38472 -1.158725 1.131117 0.786929
4.99516 5.44643 6.84559 -2.413358 1.292895 -1.058285
0.97962 10.59716 2.66100 -0.664441 -0.147299 2.165364
3.99370 10.73298 3.83806 -1.110616 1.028070 -1.774081
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11.89984 16.89947 1.02633 -0.072684 -0.250886 -0.166462
13.04760 6.09480 3.99597 -3.701998 -0.378563 -2.602132
12.93145 6.73676 5.69567 -3.464786 0.779299 1.999577
11.48252 6.69412 4.66385 -1.023142 -0.614841 0.245473
14.08614 8.29627 9.95881 0.558112 -0.151693 -0.624512
12.93292 7.42963 10.97806 -0.521822 -0.506210 -0.374070
14.26067 6.55831 10.20139 0.460976 -0.503793 0.333989
13.43273 10.09063 12.40025 -1.235796 -0.382073 -0.960465
13.78809 8.53974 11.61065 0.251851 0.111037 0.959366
14.53171 9.99574 10.99768 -0.793903 -0.053733 -1.651984
2.25719 4.20090 14.46192 -0.556679 -0.258246 0.362958
2.90342 3.57706 16.01013 -0.034425 -0.003233 0.055930
1.25662 3.17416 15.51570 -0.762464 -0.049782 -0.173867
1.35769 7.62050 10.57474 -0.257307 -0.191651 0.110386
16.74248 8.36961 10.69669 -0.282102 -0.155473 0.019878
1.01151 9.08456 9.66303 -0.352703 -0.858180 0.465215
7.88517 5.14732 6.54150 -0.750621 -1.538224 -3.951916
7.71347 4.31569 8.14767 -0.702890 -3.198369 1.150598
9.38417 4.56641 7.42214 2.616031 -3.421309 -1.484990
5.68886 11.04823 16.42977 -0.486338 -2.075507 -0.658318
7.35689 10.35444 16.46510 0.274060 -1.709468 -0.660193
5.96827 9.32529 16.03162 -0.261455 -0.581148 -0.429719
8.72099 15.96735 1.80691 0.007665 -0.244033 -0.454470
8.65340 0.01983 3.21938 0.254314 -0.323933 -1.154213
8.23168 15.30676 3.37997 0.454495 -0.368081 -0.282145
9.02355 16.92544 4.68073 0.401400 -0.223057 0.792153
7.42724 16.14646 4.49818 0.042852 0.581755 0.675993
7.82740 0.05769 5.97576 0.149406 0.251413 0.273099
4.82997 6.31361 9.81421 -0.110055 -0.216915 0.390754
4.46289 7.90981 9.15306 -0.345148 -0.183202 0.064518
3.68102 7.35697 10.67765 0.018328 0.104918 0.084752
1.42850 2.09234 11.65439 0.373094 0.065148 -0.038995
1.57744 3.38593 12.84664 0.380239 -0.546018 -0.602551
0.26384 3.43763 11.62377 0.251060 -0.605492 -0.656330
6.56126 6.89741 14.02067 0.624245 -0.058601 -0.308303
7.40691 7.55924 12.55014 0.991454 -0.696363 0.500855
7.43166 5.84291 12.88626 0.159230 -0.711631 -0.153296
-----------------------------------------------------------------------------------
total drift: 0.036580 0.024458 -0.065920
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.2441193144 eV
energy without entropy= -1799.1853570837 energy(sigma->0) = -1799.22453190
d Force = 0.2812445E-01[ 0.281E-01, 0.282E-01] d Energy = 0.2811047E-01 0.140E-04
d Force =-0.6076279E-01[-0.609E-01,-0.607E-01] d Ewald =-0.6076340E-01 0.602E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 79 -------------------------------------------
--------------------------------------------
Iteration 79( 1) number of electron 1312.0000238 magnetization
--------------------------------------------
Iteration 79( 2) number of electron 1312.0000238 magnetization
--------------------------------------------
Iteration 79( 3) number of electron 1312.0000238 magnetization
--------------------------------------------
Iteration 79( 4) number of electron 1312.0000238 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0829422 -503.6912855 -538.9895986 -5.7936188 -3.5391478 40.0013876
in kB -172.5391198 -164.2586523 -175.7697773 -1.8893557 -1.1541507 13.0448436
external PRESSURE = -170.8558498 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.93 kB
total pressure = -167.92 kB
Total+kin. -169.491 -161.399 -172.879 -2.105 -0.953 13.008
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12372 1.34349 16.78438 0.199773 -0.713620 0.040617
4.13879 1.63357 6.54836 -2.316215 -0.969859 -1.486096
1.38064 3.74881 1.97390 -1.227490 -0.293124 -0.744656
4.15916 4.05740 4.13781 0.812075 0.485854 1.255243
1.77555 1.76762 8.61480 0.006005 0.965945 0.077342
4.09186 1.03206 14.66325 -0.976599 -0.755405 -1.358830
2.40352 4.13193 10.64707 0.694234 0.832344 -1.542435
4.58125 3.98366 13.03553 0.247160 -0.087708 -0.450757
1.39574 5.48028 16.38476 -1.158964 1.130687 0.785874
4.99519 5.44640 6.84555 -2.414145 1.294603 -1.058765
0.97961 10.59718 2.66100 -0.663841 -0.146931 2.166271
3.99372 10.73300 3.83808 -1.111339 1.028134 -1.774684
2.63013 6.34536 8.69306 0.752024 -2.283717 -0.138308
3.99795 6.59521 15.27524 -0.740807 0.414384 0.552632
1.40111 9.62033 12.04658 1.085555 -0.692979 1.700649
4.21253 9.19500 13.33864 -0.222501 0.318873 -0.515580
1.24392 13.26388 0.27459 -0.170139 1.160546 -0.985620
4.00792 13.25938 5.88415 -1.351743 -0.478181 -0.245533
1.52786 15.85471 2.12711 -0.341946 0.241590 -0.138301
4.10689 16.17507 4.30111 -0.362643 0.044983 -0.365674
1.48710 12.63324 7.77748 -0.664112 -0.328883 -3.355250
3.62955 12.44561 15.00127 -1.490320 -0.746640 -1.306914
1.20428 16.34095 10.87252 -2.685088 2.426531 2.583292
3.83783 15.29294 12.83259 -0.693245 -0.094452 0.271564
6.88064 1.21180 16.74642 0.797794 -0.831319 0.213454
8.16564 2.78722 6.40857 1.670261 -4.958604 -1.662755
7.01183 3.81330 2.00523 -0.782946 0.401098 -1.108557
10.05998 4.15636 4.24840 0.543938 -0.126990 -0.439388
6.65195 1.48783 8.77184 1.003731 -1.294611 1.451019
9.64458 1.55808 14.56487 0.094206 0.152844 -0.416883
7.19021 3.98455 11.03366 0.135952 -0.607826 0.459130
9.97600 4.17289 12.52928 0.321693 0.325755 0.174866
6.73047 6.66242 0.02235 0.719699 -0.240758 0.582858
9.77701 6.67223 6.79587 2.029583 3.044152 -0.310214
6.05923 9.65041 1.45470 -2.272938 -1.647696 0.419912
10.02293 9.58443 5.20531 0.933970 -0.439159 0.551926
7.09475 6.38497 8.92310 -1.923445 1.709260 1.547171
8.99162 7.03180 14.35491 1.978630 -0.041626 0.722807
6.78075 9.00800 11.19357 2.234404 0.065832 0.568616
9.73905 10.00260 12.45806 0.177406 -0.315837 -0.564564
8.04807 13.04929 15.66519 2.360304 0.909836 -0.752448
10.01632 12.21475 6.75892 0.506773 -0.220319 3.009361
6.37951 16.55801 2.34524 -1.644310 0.361494 -1.292084
7.27998 1.58469 4.11642 -2.021879 0.141354 0.081428
7.09646 13.61767 7.76477 0.347805 -1.851285 1.875205
10.46296 13.16921 13.94250 0.144587 -0.208384 0.181904
6.57640 15.69226 10.38977 0.700288 -0.872790 -0.552789
9.59520 15.92232 12.30537 0.385651 -0.358219 -0.002675
12.48528 1.94901 16.78372 0.805728 1.025117 -1.356182
16.02303 1.43928 6.61835 0.307803 -0.070463 0.282889
12.97427 4.37099 2.17329 -0.662277 -0.483394 -1.645546
15.86388 3.84000 4.27220 1.257782 -0.254731 0.289829
13.43742 1.47269 8.95243 1.416741 0.187607 2.371368
15.24577 1.38204 14.76299 -0.675284 -0.588000 0.051135
12.79718 4.42097 10.67446 -0.613093 0.471080 -0.213056
14.98716 4.45866 13.25745 -2.441157 0.698202 0.176632
13.58627 7.26039 1.11421 0.703764 -0.909999 1.189584
15.95422 6.64636 5.90582 4.249289 0.603100 0.224969
12.95550 8.57662 4.05454 0.150842 4.346213 -2.303695
15.87188 9.80544 4.92735 0.682489 -0.354377 -0.927042
12.47370 7.05228 8.59864 -4.121118 2.330905 2.376939
15.51030 6.68259 15.65457 -0.382119 -0.357042 0.157030
12.18874 9.87450 10.27089 -2.348730 0.397885 -2.895642
16.31099 9.70974 14.27179 2.235719 -1.341414 2.323097
13.00887 13.74298 15.99256 1.343876 0.145078 -1.296840
15.55892 12.87211 6.47702 0.185434 0.595675 -0.076297
14.09902 14.92574 1.84329 0.377193 0.831380 -0.632997
16.05101 15.64123 4.31367 0.062163 -0.250361 -1.060455
12.71558 12.95763 8.67108 -0.774292 0.011336 0.409967
15.96273 12.85948 15.13305 0.197696 -0.349280 0.220837
12.74166 15.72475 10.85472 0.391421 0.526688 0.221466
15.55624 15.38866 12.82089 0.340691 -0.104542 -0.962656
0.33760 16.97261 1.02274 3.865397 0.450531 -0.130419
3.19223 2.99744 5.50927 3.812179 -1.085635 -0.590522
2.26581 2.50934 0.80032 -4.061460 -0.355438 0.850317
4.97424 5.58310 4.98483 -1.453213 -2.719421 2.036774
5.56691 2.98047 3.19289 -1.221433 7.230655 -0.507552
2.81684 0.57606 7.54461 0.183134 4.117645 0.353854
0.40319 2.60171 7.47183 0.041450 -3.909744 0.575617
0.92071 1.10355 10.22150 2.043348 -2.535946 -2.782465
3.98505 2.09325 12.97751 1.352688 1.942127 3.173660
3.04313 3.05594 9.23474 -3.844746 -0.946244 1.414183
4.06603 4.68167 14.77921 3.100332 3.344792 -3.371378
6.49770 4.10849 12.84579 -2.878093 -0.748545 -3.222401
3.80886 4.98114 11.62466 -0.762289 -3.913036 1.417964
2.18783 0.49859 15.28850 1.347428 2.524503 1.927392
16.53511 2.37375 15.99310 0.203964 -3.961550 -0.854964
0.41997 4.96753 0.90840 3.907325 -1.192567 -0.718951
4.82028 12.46837 4.30091 -3.019920 -1.150972 2.252254
4.25052 10.16970 1.98654 3.630524 0.767598 2.683482
2.09076 10.81389 4.20982 1.885492 -0.926533 -3.868110
3.25195 5.10706 7.45330 2.512287 3.295038 0.848210
1.46290 5.48571 9.85525 3.732514 -1.026148 -0.730053
3.09796 7.77855 14.06739 4.661673 -0.001727 1.144195
4.72116 10.70894 14.65296 -3.473636 -0.076744 -2.355923
5.84110 8.26067 12.70105 -3.439686 4.831425 -1.991609
3.28435 9.88853 11.90744 -1.481732 -2.103407 3.569758
2.91074 6.55476 16.80429 -0.212199 -1.715497 -3.862168
0.31219 6.41703 15.15769 -1.771486 -0.553232 4.541274
3.33583 15.05442 5.61026 3.138272 -1.127066 -2.301791
2.44807 14.65427 0.89780 -3.896347 -0.238352 1.297330
5.14234 0.53388 5.29162 -4.355983 -0.994248 1.260062
5.27858 15.27841 3.15361 -0.456993 3.852053 1.073721
2.75242 0.01848 3.16034 0.395127 -3.870121 0.270316
2.36300 12.28169 6.13132 1.971122 2.996140 2.808707
16.84181 13.65028 7.62877 1.066895 -3.326659 -1.812424
3.09658 13.44799 13.37562 2.175677 1.393904 1.672190
4.92164 16.27660 14.17901 -3.698882 1.325660 -1.791173
4.85959 14.87207 11.13816 0.991926 2.161538 1.784999
2.21500 16.42488 12.54282 1.334150 -2.327523 -2.588186
2.05510 11.95453 16.04035 2.229402 3.625926 0.386352
16.70204 14.04096 16.42631 1.627824 -3.949678 -1.214066
6.17112 16.62868 0.52368 1.188806 3.169718 1.966249
9.56691 2.59755 5.25719 -0.745344 2.936829 4.394231
7.90472 2.31176 1.09905 -5.086821 0.376519 -4.294460
10.91101 5.49901 5.58171 -3.828185 -0.964208 0.433278
11.54461 3.33315 3.09718 0.825227 3.607375 0.254398
8.43285 4.95512 3.12099 0.230037 0.179925 0.264830
8.18349 1.43211 7.68897 -3.151487 2.431925 0.100091
5.29484 2.54955 7.90743 -2.196077 -10.131923 3.114503
5.98160 16.75783 8.91142 2.398393 1.398670 2.469284
8.83191 2.86825 13.42550 4.027455 -0.022644 0.466724
7.18126 2.09254 10.55940 -1.141224 2.865874 -2.594522
10.41292 5.74917 13.71946 -2.989123 -0.732030 -1.071341
11.67010 3.31719 11.87509 -1.208116 3.756003 -0.899861
8.97426 4.70927 11.01953 -2.117093 -2.608658 2.865163
8.15383 0.51912 15.38296 0.557052 3.927837 0.893119
6.13578 4.84180 0.50449 2.489784 2.207296 1.330638
8.95984 7.96694 5.66794 3.745176 0.323112 1.354683
6.46139 7.75575 1.65142 -0.207523 1.231832 -3.396303
10.80298 10.47133 6.67563 -2.687960 1.688613 -2.233459
11.26709 9.37710 3.69283 1.123123 -1.140189 3.796486
8.48423 5.58316 7.81499 1.877263 15.490700 7.752089
5.79286 7.01011 7.71985 1.589013 -3.641044 0.027675
6.14535 4.99797 9.86820 4.195734 -0.083782 1.209655
9.69487 8.95203 14.20771 -0.919541 -1.372973 -2.556388
7.89424 7.69840 10.21276 -3.548542 -0.160112 -0.661117
10.88841 11.70066 12.64633 -2.836575 -0.322174 2.363680
10.59986 9.00713 11.05427 0.993093 3.912571 1.714181
7.91937 10.46526 11.86449 1.470880 -3.939482 -0.078522
8.62687 6.65725 16.34136 -2.940119 0.817909 -1.837701
5.69603 7.36076 15.60921 -2.099617 -3.087586 2.230594
6.70915 2.66687 5.42757 4.278534 -2.604811 -1.712965
5.95377 1.15769 3.01252 3.058932 -6.437124 -0.768632
8.21513 12.02647 7.52218 1.079812 3.277635 -0.822209
5.12577 13.11486 7.61367 1.533618 0.610643 -2.600675
9.08494 14.32599 13.26518 4.340320 1.390329 -1.130371
7.57177 14.23530 9.60708 -3.135565 1.651708 -1.712653
10.64611 0.23856 13.46258 -4.023546 0.186348 0.020573
10.75522 15.37604 10.79095 1.593683 1.726373 3.110565
7.80137 16.73443 11.66737 0.803014 -3.547115 -1.234038
9.77354 12.42967 15.47144 -2.076284 2.129779 -3.025064
14.91177 2.59493 5.48926 3.802129 0.311687 -0.269001
13.57756 3.44122 0.49783 -3.140775 -0.825211 1.854882
16.95331 5.11094 5.28414 -3.623038 -0.024239 -0.956083
0.10390 2.79712 3.13717 -0.197867 3.898726 0.002803
14.55313 4.96429 3.27952 -0.710201 -4.017503 -1.063619
14.97029 0.54429 8.06985 -0.816338 3.721815 -1.422889
13.04319 0.66366 10.66529 0.501056 -2.353774 -2.965660
14.62071 2.52209 13.26278 2.069743 1.729507 2.966500
13.77914 3.38726 9.23827 -2.200128 -1.820495 2.374631
14.32536 5.37144 14.80535 3.297423 0.842362 -1.149925
14.17075 5.35150 11.70678 -1.133061 -4.215183 1.332400
13.60072 0.73671 15.68661 1.419945 3.941715 0.053819
10.82522 2.62746 15.85935 0.697620 -3.239948 -1.174845
12.24329 6.00253 1.66198 4.145230 -0.851472 0.520941
16.88599 8.34467 5.74011 -4.046114 0.332683 -1.714253
14.02608 8.51763 2.48070 -3.284411 -2.527434 0.614834
16.58754 11.57038 5.45202 -3.723702 -0.969375 1.442239
16.25836 9.74082 3.08933 2.532735 1.894318 3.238600
13.95695 9.60924 5.33325 1.524000 -1.443063 -3.249641
10.73469 7.61769 8.16388 -0.464865 -3.557487 -3.677815
11.62371 5.77731 9.82063 3.130006 -2.689773 -0.023979
15.02113 8.54026 15.24354 4.069395 -1.115591 -1.498755
12.60510 9.01797 8.59036 -0.827023 0.901184 3.126541
16.92717 11.19829 15.33962 -3.841191 0.302340 -2.406611
0.84423 8.80265 13.65588 -2.186919 3.272670 -1.356396
15.21242 6.41577 0.52109 -2.749029 2.507475 -2.290501
14.83866 14.34224 5.32049 3.522001 -0.597780 0.617101
13.96698 15.20356 16.91654 -1.545821 -2.773442 1.305784
16.95633 0.05509 5.49099 -3.513188 0.032782 0.078070
0.48655 14.73780 3.40428 -0.422449 4.115203 -0.510033
14.99901 16.36144 2.84050 0.295621 -3.479004 1.006478
14.04789 11.93185 7.52259 0.579298 3.691785 0.087341
11.17308 13.55032 7.62189 0.753837 -3.932883 0.210312
11.94921 11.85452 10.14952 2.160683 -1.213469 -3.088920
16.20244 13.57731 13.32709 -1.769774 2.197857 2.845121
13.63636 14.61740 9.42341 -3.524383 -1.049712 1.180559
16.27385 16.78494 14.08866 -3.394498 0.458568 -1.011642
16.34970 15.64517 11.05698 1.875192 0.704940 3.552936
13.54023 15.31846 12.64255 2.483203 0.963272 -3.221269
14.17196 12.38979 15.48072 1.824449 3.638984 0.003450
12.03203 14.28465 14.40018 -1.333543 -3.107383 2.042147
2.77719 4.86885 2.92079 -0.147784 -2.561268 0.391623
0.64461 12.32687 1.86319 0.570765 0.721918 -0.168989
5.25471 2.11989 15.97916 0.451973 -2.317713 -0.390662
6.01970 3.94698 7.17434 -2.704921 5.386134 -0.392165
0.60566 11.31055 11.92919 3.558282 0.282963 -0.439583
4.67497 13.56027 16.06909 -0.204354 -0.267534 -0.018544
2.13716 15.33432 9.62108 -1.841694 5.239585 1.190491
8.74620 10.80202 4.57709 0.697381 -3.576474 1.316323
8.65178 2.41901 3.15042 -0.787748 -3.076833 -0.240904
7.56120 14.93451 6.50040 1.747240 -2.025178 1.054248
11.90957 0.96082 1.27548 0.942826 0.044240 -0.615993
12.56555 6.83610 4.66313 -8.845708 5.377403 -3.030526
13.56202 7.36894 10.09237 1.198892 -1.020872 -0.675098
13.63983 9.58347 11.43205 -3.113005 0.664894 0.187746
2.01912 3.93584 15.49739 -0.701837 0.865378 0.216311
0.81042 8.56602 10.60640 0.835789 -0.053065 1.321091
8.29901 4.36774 7.21966 2.837927 -3.512970 -1.314756
6.30740 10.14239 16.65769 -2.413642 -3.730900 -1.222094
8.18229 16.17676 2.73232 -0.186694 -1.063901 -3.092341
7.96880 0.00529 4.90286 -0.930312 2.033472 1.973343
4.05810 7.05734 9.69505 -1.625027 -0.252547 -0.202696
1.29949 3.16481 11.80553 2.005508 -0.940093 -0.943285
7.42418 6.80664 13.34730 1.832876 -0.109955 1.147882
4.86442 9.23854 5.08358 -1.330683 -0.172244 1.001360
2.02956 9.37199 1.26904 -1.683902 -1.687981 0.541073
15.50944 6.31457 7.96725 0.333466 -0.968607 0.397710
1.59242 7.89385 7.67045 -0.883946 -1.206962 -0.320480
1.01993 10.76958 8.69732 -0.812600 0.847902 -0.955968
2.84152 13.68885 9.03277 2.829240 -6.826741 -3.219116
7.43291 10.75236 2.64640 -1.626672 -1.596274 -2.971818
7.04458 11.96790 0.19145 2.542921 5.382910 2.200168
9.76714 12.84052 4.73358 4.274330 5.932092 0.656334
8.09571 15.12532 16.16753 1.387638 -0.911231 0.603219
15.14345 13.10806 2.19418 0.511550 0.514810 -0.863134
5.33217 9.80909 9.85037 -0.290446 1.053475 0.747491
7.00823 12.79262 13.81759 -0.808970 -1.985250 -0.277163
12.12011 14.72999 2.61053 -0.659913 2.152942 0.788385
11.72532 1.30213 7.69686 0.739097 0.076133 -1.242575
0.10115 4.74273 13.15644 -3.131735 1.682772 1.755460
14.17483 6.67846 4.84181 13.865760 -0.684710 1.514058
15.29779 10.50422 12.57950 -0.054719 0.782693 4.355256
12.78499 8.35867 16.47307 0.602833 0.541418 -0.025784
11.62147 12.89770 0.35584 0.231743 0.233521 0.544871
3.28952 5.42651 2.15113 0.521598 0.174715 -0.634057
1.69094 12.45929 2.12157 1.545671 -0.593567 -0.250781
4.61905 2.41522 16.82447 -0.096150 -0.168181 0.119599
2.22522 5.59579 3.50260 -0.417038 0.231074 0.569915
0.23230 11.67479 1.10786 0.165228 -1.217060 -1.287835
5.57810 3.01826 15.46334 0.159876 0.271936 -0.272526
6.10225 8.98275 4.66868 0.430659 0.311213 -0.619273
2.28652 10.09292 0.17375 -0.262288 0.892766 -0.089568
15.01430 7.45424 8.51539 0.462043 0.311888 -0.817021
2.43809 8.88819 7.40442 0.865927 -0.149235 0.073602
2.00675 10.46234 9.57539 0.434614 1.001442 -0.459065
3.97714 12.98273 9.14529 1.041911 -1.610730 -0.635812
6.92837 11.98780 2.88270 -0.527249 -0.177556 0.095932
7.27823 12.53634 1.35841 1.135806 2.582438 0.361910
8.50866 13.23767 4.53654 -0.261663 -0.051652 0.334548
6.99368 15.71235 15.68714 -0.354619 -0.832722 -0.442355
14.42642 12.31342 2.96682 -1.116868 0.047307 0.505684
5.89831 10.03935 8.65649 0.910398 -0.126275 -0.024722
6.89897 13.94737 13.16216 0.293840 0.650237 0.396686
11.94357 13.48588 3.05486 0.656594 -0.402096 -0.056952
10.64416 1.05444 8.43672 -0.002376 -0.097688 0.901728
0.35484 5.83942 12.43255 -0.566148 0.399171 -0.231480
13.52300 5.52908 5.10292 3.864976 -2.729740 2.071269
16.00428 10.25626 11.49089 0.533086 -0.568308 0.174523
11.48429 8.12087 16.36870 -0.799665 -0.648645 0.603444
11.71946 11.56294 0.28585 0.409891 -0.355668 -0.759567
6.98095 4.06704 6.74551 -2.227204 0.238228 -0.736928
6.06376 3.77226 8.24656 1.034615 2.381104 0.870935
5.54946 3.09079 6.67797 0.001254 1.931233 -2.766507
16.94122 11.44735 12.74114 0.174802 1.028921 0.684269
1.38115 12.07517 11.97996 0.408866 0.362260 -0.058977
0.07506 11.40858 10.99899 -0.139896 0.423776 -0.596688
5.72964 13.50948 15.74913 -0.770347 0.257261 0.013036
4.31255 14.59450 16.01363 -0.150168 -0.024966 -0.115354
4.60993 13.22155 0.10992 -0.079123 0.053663 0.044243
1.48443 14.58158 9.19311 -2.556477 1.353871 0.559411
2.51090 15.99642 8.83261 0.061533 0.335073 -0.047419
2.98212 14.86589 10.12773 0.293289 2.040955 2.275267
7.85650 10.27749 4.25925 -0.184093 -1.104770 1.410887
8.48003 11.48288 5.35566 -1.189752 -0.890424 0.733682
9.16280 11.38646 3.74421 -0.336446 -1.518725 -0.110675
9.56477 2.40296 3.75051 0.002183 -0.754599 -0.969746
8.81247 1.87173 2.21661 0.757528 -0.131615 0.559749
8.39386 3.45389 2.97270 0.956156 0.115847 0.237034
6.92846 15.51435 7.14035 -1.320277 0.551865 1.297618
7.34898 14.09209 5.83774 -0.502183 -0.824467 -0.034008
6.96383 15.45453 5.75044 -0.468325 0.524912 -0.591507
12.60334 1.13249 2.11489 -0.092988 -0.027810 -0.139883
10.92123 1.28905 1.53540 -0.669386 0.252799 0.230712
11.89985 16.89946 1.02629 -0.073120 -0.250246 -0.166313
13.04757 6.09459 3.99583 -3.702090 -0.374242 -2.596529
12.93121 6.73700 5.69581 -3.464409 0.779425 1.992096
11.48232 6.69411 4.66399 -1.019678 -0.614035 0.243188
14.08602 8.29606 9.95888 0.562042 -0.144767 -0.625187
12.93278 7.42964 10.97803 -0.521242 -0.505589 -0.374164
14.26044 6.55832 10.20151 0.464772 -0.507706 0.334185
13.43250 10.09072 12.40041 -1.233108 -0.384796 -0.966313
13.78834 8.54000 11.61079 0.251881 0.102622 0.959864
14.53150 9.99573 10.99773 -0.788045 -0.050322 -1.654044
2.25711 4.20107 14.46186 -0.556159 -0.258878 0.363618
2.90329 3.57717 16.01020 -0.031709 -0.004381 0.056181
1.25671 3.17421 15.51565 -0.765232 -0.052559 -0.173978
1.35779 7.62056 10.57436 -0.258343 -0.190885 0.112350
16.74245 8.36948 10.69658 -0.282255 -0.155480 0.019943
1.01160 9.08447 9.66297 -0.353675 -0.857184 0.466592
7.88494 5.14724 6.54118 -0.746304 -1.541007 -3.944609
7.71334 4.31517 8.14765 -0.698343 -3.193758 1.147468
9.38468 4.56634 7.42191 2.603677 -3.418824 -1.485317
5.68846 11.04823 16.42952 -0.479324 -2.081270 -0.655265
7.35687 10.35439 16.46489 0.273706 -1.709084 -0.660144
5.96814 9.32511 16.03190 -0.261428 -0.581958 -0.430925
8.72106 15.96742 1.80693 0.007106 -0.244309 -0.454867
8.65360 0.01973 3.21927 0.254668 -0.320971 -1.151430
8.23163 15.30684 3.37988 0.454625 -0.369890 -0.280726
9.02346 16.92538 4.68096 0.405402 -0.223923 0.790369
7.42707 16.14643 4.49814 0.044105 0.582773 0.676624
7.82727 0.05767 5.97571 0.148886 0.251246 0.276283
4.82995 6.31370 9.81423 -0.106760 -0.220569 0.391321
4.46286 7.90961 9.15282 -0.345115 -0.182164 0.065883
3.68092 7.35685 10.67770 0.019255 0.105744 0.083760
1.42845 2.09230 11.65455 0.372846 0.065976 -0.040321
1.57782 3.38570 12.84666 0.377884 -0.544396 -0.604741
0.26400 3.43778 11.62375 0.249291 -0.605099 -0.655887
6.56127 6.89744 14.02093 0.625793 -0.057872 -0.311695
7.40728 7.55895 12.54981 0.989222 -0.696746 0.503468
7.43158 5.84309 12.88638 0.159148 -0.721167 -0.156563
-----------------------------------------------------------------------------------
total drift: 0.036200 0.025176 -0.062841
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.2726033389 eV
energy without entropy= -1799.2131468752 energy(sigma->0) = -1799.25278452
d Force = 0.2847631E-01[ 0.284E-01, 0.285E-01] d Energy = 0.2848402E-01-0.771E-05
d Force =-0.6001412E-01[-0.601E-01,-0.599E-01] d Ewald =-0.6001407E-01-0.488E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 80 -------------------------------------------
--------------------------------------------
Iteration 80( 1) number of electron 1312.0000238 magnetization
--------------------------------------------
Iteration 80( 2) number of electron 1312.0000238 magnetization
--------------------------------------------
Iteration 80( 3) number of electron 1312.0000238 magnetization
--------------------------------------------
Iteration 80( 4) number of electron 1312.0000238 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.1215407 -503.7121142 -539.0257134 -5.7826880 -3.5468444 39.9529101
in kB -172.5517072 -164.2654448 -175.7815547 -1.8857911 -1.1566606 13.0290346
external PRESSURE = -170.8662355 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.94 kB
total pressure = -167.93 kB
Total+kin. -169.498 -161.397 -172.887 -2.103 -0.954 12.993
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12373 1.34343 16.78439 0.199481 -0.712522 0.040207
4.13876 1.63357 6.54837 -2.314509 -0.969206 -1.485416
1.38060 3.74878 1.97390 -1.226860 -0.293046 -0.744226
4.15914 4.05741 4.13778 0.813145 0.485943 1.255750
1.77555 1.76762 8.61485 0.005699 0.965666 0.077462
4.09182 1.03205 14.66326 -0.976033 -0.755372 -1.358504
2.40352 4.13189 10.64706 0.695265 0.833838 -1.543469
4.58119 3.98367 13.03548 0.247929 -0.087502 -0.450212
1.39576 5.48027 16.38481 -1.158997 1.130182 0.784774
4.99521 5.44637 6.84552 -2.415174 1.296477 -1.059134
0.97959 10.59720 2.66099 -0.663408 -0.146682 2.167240
3.99374 10.73302 3.83809 -1.112136 1.028082 -1.775259
2.63015 6.34541 8.69307 0.752275 -2.285320 -0.138143
3.99797 6.59523 15.27523 -0.741357 0.413248 0.552108
1.40106 9.62030 12.04654 1.087114 -0.692850 1.701215
4.21254 9.19497 13.33867 -0.222671 0.319084 -0.517198
1.24389 13.26387 0.27457 -0.169571 1.160387 -0.985092
4.00795 13.25937 5.88412 -1.351846 -0.478348 -0.245240
1.52782 15.85471 2.12708 -0.341116 0.241429 -0.138258
4.10682 16.17505 4.30110 -0.361700 0.045095 -0.366076
1.48712 12.63324 7.77744 -0.663553 -0.328625 -3.354085
3.62961 12.44564 15.00127 -1.491349 -0.747883 -1.307966
1.20431 16.34094 10.87252 -2.685961 2.427256 2.582781
3.83778 15.29300 12.83262 -0.692723 -0.094769 0.271499
6.88058 1.21181 16.74643 0.798552 -0.831730 0.213106
8.16563 2.78720 6.40853 1.671339 -4.957562 -1.660635
7.01183 3.81327 2.00521 -0.780855 0.399521 -1.107617
10.05994 4.15636 4.24838 0.544506 -0.127070 -0.439072
6.65190 1.48782 8.77189 1.003607 -1.293526 1.449624
9.64455 1.55811 14.56487 0.093945 0.152743 -0.416052
7.19021 3.98456 11.03367 0.135811 -0.607925 0.459373
9.97603 4.17288 12.52926 0.321275 0.326040 0.175417
6.73048 6.66243 0.02236 0.719719 -0.240922 0.582966
9.77700 6.67227 6.79586 2.027397 3.042155 -0.309328
6.05921 9.65040 1.45473 -2.272588 -1.646787 0.419490
10.02291 9.58443 5.20536 0.934621 -0.439141 0.552104
7.09475 6.38498 8.92316 -1.922926 1.707551 1.545356
8.99157 7.03178 14.35494 1.979386 -0.042337 0.722624
6.78075 9.00799 11.19355 2.233458 0.066359 0.569030
9.73908 10.00256 12.45801 0.176287 -0.316378 -0.564913
8.04807 13.04928 15.66524 2.359834 0.911543 -0.752980
10.01631 12.21477 6.75901 0.506047 -0.220481 3.008073
6.37949 16.55801 2.34524 -1.643365 0.361767 -1.292499
7.28000 1.58471 4.11643 -2.020851 0.139071 0.081022
7.09643 13.61761 7.76478 0.347931 -1.851250 1.874552
10.46299 13.16925 13.94245 0.142743 -0.209046 0.181075
6.57643 15.69231 10.38976 0.700523 -0.873218 -0.552074
9.59517 15.92228 12.30540 0.386082 -0.357168 -0.002734
12.48528 1.94901 16.78369 0.805755 1.025354 -1.356539
16.02306 1.43926 6.61833 0.307734 -0.070371 0.282985
12.97424 4.37097 2.17327 -0.662149 -0.483328 -1.645677
15.86387 3.83999 4.27222 1.258636 -0.253745 0.290482
13.43744 1.47267 8.95239 1.416491 0.187607 2.371524
15.24577 1.38203 14.76295 -0.675666 -0.587061 0.051298
12.79717 4.42101 10.67446 -0.613775 0.471005 -0.213112
14.98715 4.45864 13.25745 -2.440493 0.698178 0.177313
13.58633 7.26041 1.11423 0.703588 -0.910551 1.190374
15.95424 6.64641 5.90585 4.246492 0.600763 0.220892
12.95551 8.57666 4.05461 0.152381 4.340761 -2.301748
15.87193 9.80540 4.92737 0.681566 -0.354300 -0.927561
12.47364 7.05232 8.59862 -4.119459 2.330657 2.376959
15.51032 6.68260 15.65454 -0.381888 -0.357428 0.157209
12.18874 9.87452 10.27088 -2.349025 0.397953 -2.895731
16.31103 9.70973 14.27176 2.235722 -1.342106 2.323084
13.00887 13.74297 15.99255 1.345407 0.146345 -1.298256
15.55892 12.87208 6.47701 0.185680 0.595581 -0.075467
14.09905 14.92572 1.84326 0.378072 0.831908 -0.632286
16.05103 15.64121 4.31372 0.062835 -0.250924 -1.060068
12.71554 12.95765 8.67111 -0.773724 0.011191 0.409457
15.96270 12.85947 15.13303 0.200581 -0.349316 0.220730
12.74168 15.72474 10.85471 0.391294 0.526486 0.221453
15.55624 15.38867 12.82091 0.340877 -0.103504 -0.963531
0.33759 16.97262 1.02278 3.865542 0.450190 -0.130594
3.19227 2.99750 5.50931 3.811883 -1.086032 -0.590610
2.26575 2.50933 0.80026 -4.061114 -0.355920 0.850295
4.97423 5.58302 4.98484 -1.453354 -2.718872 2.035982
5.56684 2.98051 3.19294 -1.220538 7.228129 -0.508039
2.81686 0.57607 7.54460 0.183238 4.117926 0.353646
0.40320 2.60165 7.47189 0.041430 -3.909469 0.575312
0.92067 1.10353 10.22150 2.043544 -2.534933 -2.782476
3.98506 2.09324 12.97753 1.352291 1.942329 3.173361
3.04313 3.05593 9.23476 -3.844430 -0.946269 1.413834
4.06602 4.68177 14.77921 3.099971 3.344646 -3.371013
6.49766 4.10849 12.84578 -2.877928 -0.748441 -3.222407
3.80881 4.98116 11.62470 -0.762061 -3.913296 1.417750
2.18785 0.49856 15.28846 1.347485 2.524381 1.927443
16.53519 2.37374 15.99306 0.203897 -3.961817 -0.854659
0.42000 4.96754 0.90841 3.906860 -1.192683 -0.718626
4.82027 12.46842 4.30096 -3.019631 -1.150786 2.252400
4.25047 10.16975 1.98658 3.630970 0.767450 2.683446
2.09077 10.81391 4.20980 1.885556 -0.926585 -3.867562
3.25193 5.10709 7.45329 2.512640 3.294837 0.848109
1.46291 5.48573 9.85527 3.731999 -1.026458 -0.729958
3.09799 7.77857 14.06737 4.661810 -0.001740 1.144456
4.72119 10.70900 14.65301 -3.473627 -0.076147 -2.355612
5.84106 8.26075 12.70098 -3.437718 4.829536 -1.990453
3.28435 9.88855 11.90743 -1.481962 -2.103706 3.569601
2.91073 6.55470 16.80423 -0.211840 -1.714965 -3.861402
0.31220 6.41703 15.15777 -1.771612 -0.552902 4.540381
3.33587 15.05448 5.61025 3.137892 -1.126907 -2.302097
2.44810 14.65420 0.89781 -3.896862 -0.237628 1.297138
5.14230 0.53396 5.29162 -4.356165 -0.994043 1.260379
5.27860 15.27844 3.15356 -0.457187 3.851843 1.073864
2.75244 0.01842 3.16025 0.394561 -3.869945 0.270646
2.36296 12.28170 6.13134 1.971467 2.996153 2.808041
16.84179 13.65024 7.62877 1.066435 -3.326439 -1.813055
3.09656 13.44803 13.37562 2.175727 1.394423 1.671919
4.92166 16.27667 14.17897 -3.699427 1.325238 -1.791121
4.85962 14.87207 11.13822 0.991952 2.161785 1.785061
2.21498 16.42486 12.54278 1.334568 -2.327415 -2.587378
2.05511 11.95451 16.04038 2.228998 3.626080 0.386509
16.70208 14.04093 16.42631 1.626743 -3.949751 -1.214689
6.17113 16.62873 0.52362 1.188474 3.169147 1.966212
9.56686 2.59755 5.25727 -0.744543 2.937235 4.391983
7.90471 2.31178 1.09899 -5.086778 0.377521 -4.292909
10.91100 5.49901 5.58165 -3.829673 -0.966790 0.433023
11.54460 3.33315 3.09716 0.823924 3.607251 0.255135
8.43287 4.95512 3.12102 0.230707 0.181261 0.265628
8.18352 1.43216 7.68904 -3.151582 2.431887 0.099573
5.29486 2.54949 7.90745 -2.194301 -10.131193 3.112569
5.98163 16.75795 8.91139 2.398214 1.397944 2.470023
8.83189 2.86828 13.42555 4.027549 -0.022879 0.466362
7.18125 2.09254 10.55942 -1.141477 2.865715 -2.594832
10.41293 5.74919 13.71946 -2.988999 -0.732153 -1.071489
11.67013 3.31721 11.87509 -1.208101 3.755857 -0.900078
8.97426 4.70923 11.01950 -2.117066 -2.608303 2.864996
8.15386 0.51915 15.38296 0.557052 3.927206 0.892771
6.13578 4.84177 0.50451 2.489860 2.206832 1.331305
8.95977 7.96689 5.66795 3.745640 0.322826 1.354879
6.46140 7.75577 1.65143 -0.207404 1.231389 -3.396130
10.80297 10.47134 6.67558 -2.687642 1.687878 -2.233071
11.26708 9.37710 3.69276 1.122930 -1.139830 3.796422
8.48415 5.58317 7.81503 1.873684 15.478913 7.747906
5.79284 7.01007 7.71987 1.589336 -3.640587 0.027885
6.14529 4.99798 9.86825 4.196293 -0.083766 1.209351
9.69486 8.95200 14.20776 -0.919489 -1.372758 -2.556060
7.89425 7.69842 10.21278 -3.548437 -0.160741 -0.661406
10.88846 11.70066 12.64633 -2.836447 -0.321152 2.364252
10.59984 9.00714 11.05424 0.993077 3.912664 1.714510
7.91936 10.46524 11.86442 1.471345 -3.939460 -0.078167
8.62691 6.65722 16.34132 -2.940306 0.818494 -1.837588
5.69603 7.36073 15.60917 -2.099572 -3.087436 2.231265
6.70920 2.66689 5.42760 4.277045 -2.604886 -1.713967
5.95383 1.15760 3.01246 3.057457 -6.433213 -0.767663
8.21518 12.02639 7.52213 1.079752 3.277923 -0.821721
5.12575 13.11486 7.61365 1.534292 0.610522 -2.601194
9.08494 14.32608 13.26518 4.340791 1.389572 -1.130115
7.57177 14.23527 9.60718 -3.135626 1.652352 -1.712738
10.64611 0.23858 13.46255 -4.023631 0.185756 0.020305
10.75523 15.37598 10.79104 1.593503 1.726540 3.110162
7.80135 16.73440 11.66737 0.802827 -3.547009 -1.234354
9.77348 12.42971 15.47139 -2.074751 2.129787 -3.025074
14.91184 2.59490 5.48925 3.801814 0.311625 -0.268656
13.57754 3.44117 0.49778 -3.140699 -0.824673 1.855211
16.95331 5.11090 5.28417 -3.622087 -0.026407 -0.956511
0.10399 2.79707 3.13724 -0.198140 3.898764 0.002076
14.55313 4.96420 3.27949 -0.710532 -4.017290 -1.063141
14.97029 0.54424 8.06980 -0.816336 3.722045 -1.422688
13.04318 0.66363 10.66526 0.501142 -2.353681 -2.965647
14.62073 2.52210 13.26288 2.069637 1.729137 2.965803
13.77907 3.38729 9.23819 -2.199474 -1.820764 2.374514
14.32541 5.37143 14.80539 3.297188 0.842556 -1.150159
14.17078 5.35154 11.70677 -1.133113 -4.215486 1.332410
13.60064 0.73680 15.68661 1.420489 3.940841 0.053595
10.82524 2.62744 15.85941 0.697765 -3.239803 -1.174935
12.24327 6.00255 1.66202 4.145391 -0.851431 0.520392
16.88597 8.34462 5.74012 -4.045808 0.333761 -1.714092
14.02604 8.51773 2.48073 -3.284014 -2.527673 0.613693
16.58749 11.57045 5.45202 -3.723531 -0.969648 1.442409
16.25832 9.74083 3.08938 2.532696 1.894137 3.238776
13.95698 9.60918 5.33327 1.523593 -1.441725 -3.249627
10.73466 7.61768 8.16390 -0.465073 -3.557295 -3.677727
11.62372 5.77725 9.82063 3.129983 -2.689592 -0.023822
15.02118 8.54028 15.24355 4.069117 -1.115612 -1.498706
12.60510 9.01798 8.59034 -0.826713 0.900141 3.126765
16.92713 11.19831 15.33964 -3.841572 0.302865 -2.406636
0.84426 8.80264 13.65585 -2.187137 3.272544 -1.356164
15.21237 6.41577 0.52104 -2.748820 2.507562 -2.289748
14.83866 14.34221 5.32049 3.522253 -0.597103 0.616558
13.96696 15.20354 16.91665 -1.546192 -2.773866 1.305330
16.95632 0.05510 5.49099 -3.513308 0.032672 0.077964
0.48654 14.73786 3.40432 -0.422835 4.115071 -0.509948
14.99904 16.36137 2.84047 0.294710 -3.479325 1.005927
14.04784 11.93190 7.52261 0.579334 3.691471 0.087310
11.17308 13.55030 7.62187 0.753574 -3.932797 0.210838
11.94929 11.85456 10.14957 2.160223 -1.213545 -3.089051
16.20245 13.57736 13.32713 -1.770529 2.197664 2.845483
13.63630 14.61738 9.42338 -3.524307 -1.049362 1.181036
16.27380 16.78496 14.08860 -3.394407 0.458194 -1.011321
16.34967 15.64524 11.05697 1.874846 0.704431 3.553737
13.54023 15.31852 12.64249 2.483137 0.962960 -3.221061
14.17194 12.38981 15.48074 1.823036 3.640142 0.003902
12.03200 14.28464 14.40018 -1.332776 -3.108117 2.043584
2.77725 4.86883 2.92081 -0.149159 -2.563431 0.391050
0.64472 12.32689 1.86319 0.569622 0.722094 -0.168701
5.25473 2.11986 15.97917 0.448884 -2.317725 -0.387329
6.01973 3.94712 7.17428 -2.707819 5.381994 -0.393010
0.60573 11.31057 11.92919 3.567643 0.281268 -0.445374
4.67492 13.56026 16.06900 -0.199809 -0.263848 -0.016271
2.13715 15.33438 9.62110 -1.837680 5.242284 1.191825
8.74624 10.80194 4.57714 0.702243 -3.577264 1.307273
8.65182 2.41895 3.15035 -0.784806 -3.077948 -0.240548
7.56121 14.93447 6.50038 1.749004 -2.029247 1.047093
11.90961 0.96082 1.27547 0.951890 0.042352 -0.615101
12.56543 6.83603 4.66308 -8.848011 5.372114 -3.027581
13.56203 7.36892 10.09243 1.189392 -1.023131 -0.674909
13.63982 9.58343 11.43202 -3.118902 0.672561 0.195561
2.01912 3.93581 15.49731 -0.701772 0.870270 0.216042
0.81037 8.56603 10.60643 0.837715 -0.054590 1.317179
8.29906 4.36773 7.21967 2.843385 -3.503984 -1.313123
6.30743 10.14232 16.65768 -2.418969 -3.722228 -1.220715
8.18229 16.17683 2.73233 -0.186618 -1.065154 -3.094886
7.96880 0.00517 4.90293 -0.935772 2.035074 1.969349
4.05815 7.05730 9.69510 -1.629265 -0.249600 -0.203690
1.29958 3.16486 11.80546 2.007257 -0.942435 -0.938308
7.42412 6.80658 13.34732 1.831799 -0.099211 1.150918
4.86449 9.23855 5.08352 -1.334154 -0.171634 1.002865
2.02960 9.37196 1.26912 -1.684303 -1.687386 0.540811
15.50941 6.31454 7.96726 0.331285 -0.963003 0.400114
1.59242 7.89385 7.67044 -0.884294 -1.207768 -0.320117
1.01991 10.76956 8.69730 -0.808218 0.847236 -0.952233
2.84158 13.68884 9.03275 2.832920 -6.827854 -3.217005
7.43292 10.75239 2.64641 -1.626919 -1.591754 -2.970044
7.04458 11.96793 0.19143 2.539925 5.376856 2.194811
9.76715 12.84051 4.73361 4.275274 5.930682 0.656771
8.09569 15.12536 16.16753 1.388437 -0.911912 0.603300
15.14343 13.10806 2.19410 0.515180 0.518242 -0.867354
5.33212 9.80908 9.85040 -0.289748 1.053152 0.746481
7.00828 12.79260 13.81762 -0.808154 -1.988631 -0.276112
12.12008 14.73001 2.61050 -0.659848 2.152930 0.787130
11.72532 1.30218 7.69685 0.739683 0.076862 -1.243296
0.10114 4.74278 13.15646 -3.130883 1.681311 1.754894
14.17488 6.67844 4.84182 13.865627 -0.681146 1.517498
15.29785 10.50422 12.57952 -0.058879 0.784653 4.358567
12.78500 8.35863 16.47308 0.606560 0.543482 -0.025469
11.62151 12.89772 0.35582 0.230560 0.232202 0.545255
3.28923 5.42667 2.15115 0.523674 0.175391 -0.635876
1.69106 12.45926 2.12144 1.547058 -0.593989 -0.250482
4.61905 2.41510 16.82465 -0.094224 -0.168751 0.116469
2.22517 5.59568 3.50251 -0.418378 0.232357 0.572025
0.23280 11.67457 1.10789 0.165282 -1.217904 -1.289333
5.57801 3.01819 15.46331 0.160240 0.273301 -0.272825
6.10213 8.98274 4.66856 0.434332 0.310482 -0.620598
2.28632 10.09303 0.17387 -0.262084 0.892427 -0.089838
15.01434 7.45448 8.51552 0.464132 0.306260 -0.819245
2.43810 8.88813 7.40446 0.866612 -0.148228 0.073340
2.00706 10.46245 9.57538 0.430173 1.001946 -0.462437
3.97724 12.98254 9.14512 1.038499 -1.610149 -0.636777
6.92834 11.98806 2.88259 -0.525445 -0.181824 0.095332
7.27817 12.53637 1.35819 1.136651 2.583975 0.366004
8.50873 13.23763 4.53649 -0.263129 -0.051100 0.334459
6.99356 15.71212 15.68713 -0.355240 -0.831797 -0.442420
14.42666 12.31342 2.96661 -1.120558 0.043576 0.509668
5.89820 10.03939 8.65644 0.909935 -0.126455 -0.023734
6.89861 13.94711 13.16205 0.293934 0.653169 0.395590
11.94360 13.48593 3.05478 0.656363 -0.403272 -0.056095
10.64422 1.05413 8.43659 -0.003339 -0.098153 0.902474
0.35455 5.83948 12.43254 -0.565841 0.399385 -0.231656
13.52313 5.52907 5.10313 3.864002 -2.726069 2.071456
16.00429 10.25636 11.49112 0.535976 -0.569678 0.169192
11.48453 8.12063 16.36855 -0.804279 -0.649655 0.603122
11.71969 11.56299 0.28574 0.409591 -0.355870 -0.759040
6.98084 4.06696 6.74526 -2.224384 0.239732 -0.736354
6.06341 3.77248 8.24651 1.034531 2.380208 0.870745
5.54948 3.09096 6.67776 0.000889 1.932169 -2.762837
16.94180 11.44752 12.74105 0.165256 1.029955 0.695148
1.38128 12.07513 11.97985 0.409507 0.361913 -0.059240
0.07505 11.40877 10.99923 -0.142242 0.423855 -0.601297
5.72981 13.50955 15.74913 -0.775534 0.257829 0.013929
4.31239 14.59461 16.01390 -0.148598 -0.028733 -0.115800
4.60995 13.22138 0.10985 -0.079095 0.053962 0.042864
1.48448 14.58170 9.19308 -2.556282 1.353098 0.558965
2.51101 15.99664 8.83268 0.060189 0.332703 -0.045446
2.98215 14.86624 10.12804 0.289836 2.039791 2.270707
7.85649 10.27757 4.25945 -0.187141 -1.106467 1.408038
8.48006 11.48270 5.35540 -1.191580 -0.883216 0.742128
9.16287 11.38661 3.74431 -0.337343 -1.521131 -0.110084
9.56480 2.40284 3.75061 0.000751 -0.756012 -0.970560
8.81249 1.87145 2.21653 0.756970 -0.128487 0.562301
8.39423 3.45400 2.97304 0.952895 0.115291 0.233642
6.92856 15.51421 7.14021 -1.323912 0.555558 1.301885
7.34902 14.09185 5.83783 -0.501454 -0.821997 -0.032780
6.96377 15.45452 5.75035 -0.466764 0.522639 -0.589751
12.60356 1.13247 2.11493 -0.096464 -0.028422 -0.143387
10.92146 1.28922 1.53516 -0.675340 0.254305 0.233249
11.89986 16.89946 1.02625 -0.073459 -0.249235 -0.165984
13.04753 6.09437 3.99568 -3.702148 -0.369424 -2.590462
12.93098 6.73723 5.69595 -3.464684 0.780153 1.983075
11.48213 6.69410 4.66414 -1.015310 -0.612937 0.239784
14.08591 8.29586 9.95895 0.565765 -0.138149 -0.625899
12.93265 7.42966 10.97800 -0.520537 -0.505077 -0.374677
14.26022 6.55832 10.20163 0.468334 -0.511362 0.334368
13.43228 10.09081 12.40057 -1.230629 -0.387192 -0.971544
13.78859 8.54027 11.61092 0.252005 0.093626 0.960479
14.53129 9.99573 10.99779 -0.781603 -0.046694 -1.656485
2.25703 4.20124 14.46180 -0.555631 -0.259503 0.364251
2.90317 3.57729 16.01028 -0.028996 -0.005508 0.056396
1.25680 3.17426 15.51560 -0.767955 -0.055282 -0.174105
1.35790 7.62062 10.57398 -0.259500 -0.189942 0.114311
16.74242 8.36935 10.69648 -0.282163 -0.155471 0.019954
1.01168 9.08438 9.66291 -0.354678 -0.856313 0.468135
7.88471 5.14717 6.54086 -0.742128 -1.543621 -3.937338
7.71321 4.31465 8.14763 -0.693688 -3.189045 1.144363
9.38521 4.56626 7.42168 2.591357 -3.416369 -1.485576
5.68806 11.04823 16.42927 -0.472721 -2.086783 -0.652148
7.35685 10.35434 16.46468 0.274403 -1.708557 -0.660156
5.96802 9.32493 16.03218 -0.261240 -0.582919 -0.432631
8.72113 15.96750 1.80695 0.006450 -0.244539 -0.454940
8.65380 0.01964 3.21916 0.254939 -0.318180 -1.148704
8.23159 15.30692 3.37979 0.454851 -0.371512 -0.279435
9.02336 16.92532 4.68118 0.409164 -0.224836 0.788575
7.42690 16.14641 4.49810 0.045356 0.583790 0.677224
7.82714 0.05765 5.97567 0.148360 0.251088 0.279446
4.82993 6.31379 9.81425 -0.103604 -0.224117 0.391865
4.46283 7.90941 9.15258 -0.345074 -0.181247 0.067392
3.68083 7.35673 10.67776 0.020264 0.106501 0.082584
1.42839 2.09227 11.65471 0.372484 0.067319 -0.041574
1.57821 3.38546 12.84669 0.375397 -0.542799 -0.607240
0.26417 3.43792 11.62373 0.247711 -0.604740 -0.655350
6.56128 6.89747 14.02119 0.627271 -0.057152 -0.315105
7.40764 7.55866 12.54948 0.986990 -0.697052 0.506088
7.43150 5.84327 12.88649 0.159071 -0.730756 -0.159818
-----------------------------------------------------------------------------------
total drift: 0.037170 0.024241 -0.064518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.3014429883 eV
energy without entropy= -1799.2419155404 energy(sigma->0) = -1799.28160051
d Force = 0.2882723E-01[ 0.288E-01, 0.289E-01] d Energy = 0.2883965E-01-0.124E-04
d Force =-0.5926768E-01[-0.594E-01,-0.592E-01] d Ewald =-0.5926776E-01 0.766E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 81 -------------------------------------------
--------------------------------------------
Iteration 81( 1) number of electron 1312.0000237 magnetization
--------------------------------------------
Iteration 81( 2) number of electron 1312.0000237 magnetization
--------------------------------------------
Iteration 81( 3) number of electron 1312.0000237 magnetization
--------------------------------------------
Iteration 81( 4) number of electron 1312.0000237 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.0962341 -503.7019197 -539.0191705 -5.7719600 -3.5400298 39.9446673
in kB -172.5434544 -164.2621203 -175.7794210 -1.8822926 -1.1544383 13.0263465
external PRESSURE = -170.8616652 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.95 kB
total pressure = -167.92 kB
Total+kin. -169.484 -161.385 -172.880 -2.102 -0.951 12.991
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12375 1.34337 16.78441 0.198883 -0.711642 0.040068
4.13873 1.63356 6.54839 -2.312962 -0.968289 -1.484425
1.38056 3.74875 1.97390 -1.226233 -0.292932 -0.743421
4.15912 4.05741 4.13774 0.814738 0.485561 1.256028
1.77555 1.76763 8.61490 0.005428 0.965619 0.077139
4.09177 1.03204 14.66327 -0.975419 -0.755320 -1.358453
2.40352 4.13184 10.64706 0.696136 0.835507 -1.544780
4.58112 3.98369 13.03543 0.248564 -0.087025 -0.449910
1.39577 5.48026 16.38485 -1.159057 1.129838 0.783559
4.99524 5.44634 6.84548 -2.416351 1.298310 -1.059398
0.97958 10.59723 2.66099 -0.663516 -0.146357 2.168422
3.99377 10.73303 3.83810 -1.112938 1.027846 -1.775585
2.63017 6.34546 8.69308 0.752355 -2.286958 -0.137954
3.99798 6.59526 15.27522 -0.741877 0.412068 0.551361
1.40100 9.62027 12.04650 1.088526 -0.692293 1.701673
4.21255 9.19493 13.33870 -0.222721 0.319372 -0.519105
1.24386 13.26385 0.27456 -0.170215 1.160933 -0.985714
4.00799 13.25935 5.88409 -1.352357 -0.478362 -0.244661
1.52779 15.85471 2.12705 -0.341436 0.240837 -0.137346
4.10674 16.17503 4.30109 -0.361186 0.045495 -0.366406
1.48715 12.63324 7.77740 -0.665060 -0.328076 -3.353226
3.62966 12.44567 15.00128 -1.492297 -0.749233 -1.309246
1.20434 16.34094 10.87251 -2.687387 2.427700 2.583661
3.83772 15.29305 12.83265 -0.692159 -0.095381 0.271184
6.88053 1.21182 16.74644 0.799743 -0.832313 0.212705
8.16563 2.78718 6.40849 1.672608 -4.956629 -1.658900
7.01183 3.81324 2.00518 -0.779318 0.398952 -1.106399
10.05990 4.15636 4.24836 0.545316 -0.126592 -0.439203
6.65185 1.48781 8.77193 1.003124 -1.292185 1.448144
9.64452 1.55815 14.56487 0.094098 0.152431 -0.415174
7.19020 3.98457 11.03368 0.135458 -0.607920 0.459520
9.97607 4.17288 12.52925 0.320757 0.326268 0.175793
6.73048 6.66243 0.02236 0.719074 -0.242011 0.582879
9.77699 6.67230 6.79586 2.025413 3.039555 -0.308656
6.05919 9.65039 1.45477 -2.270932 -1.645048 0.418547
10.02289 9.58442 5.20542 0.934863 -0.438562 0.551715
7.09476 6.38499 8.92323 -1.922606 1.705979 1.543654
8.99152 7.03177 14.35497 1.980283 -0.042103 0.721954
6.78075 9.00798 11.19354 2.232513 0.067388 0.569457
9.73910 10.00252 12.45796 0.175932 -0.315245 -0.564914
8.04807 13.04927 15.66529 2.360975 0.912889 -0.753735
10.01631 12.21479 6.75910 0.505263 -0.220078 3.005591
6.37947 16.55800 2.34524 -1.641942 0.362423 -1.292681
7.28001 1.58473 4.11644 -2.020610 0.137093 0.080558
7.09641 13.61755 7.76479 0.348011 -1.851132 1.874396
10.46302 13.16929 13.94239 0.143762 -0.209060 0.183283
6.57646 15.69235 10.38976 0.700680 -0.873527 -0.551096
9.59515 15.92225 12.30542 0.386419 -0.357673 -0.001712
12.48528 1.94901 16.78366 0.805688 1.024121 -1.355662
16.02310 1.43924 6.61830 0.307810 -0.070957 0.282453
12.97421 4.37095 2.17324 -0.662508 -0.484658 -1.645547
15.86387 3.83999 4.27224 1.257932 -0.255096 0.290123
13.43746 1.47265 8.95235 1.416112 0.187555 2.371284
15.24577 1.38203 14.76291 -0.676626 -0.586953 0.051778
12.79717 4.42106 10.67445 -0.614034 0.470650 -0.213478
14.98714 4.45862 13.25746 -2.438611 0.698402 0.177795
13.58639 7.26044 1.11425 0.703086 -0.910677 1.190444
15.95426 6.64646 5.90588 4.249563 0.603475 0.226255
12.95553 8.57669 4.05468 0.149521 4.342973 -2.305116
15.87198 9.80535 4.92739 0.681160 -0.353227 -0.928235
12.47358 7.05236 8.59860 -4.119278 2.331957 2.380058
15.51034 6.68260 15.65451 -0.381728 -0.357459 0.157272
12.18874 9.87453 10.27086 -2.348211 0.396439 -2.895149
16.31108 9.70972 14.27173 2.235132 -1.340170 2.321673
13.00888 13.74296 15.99253 1.343347 0.145871 -1.294752
15.55893 12.87205 6.47700 0.185533 0.596954 -0.076051
14.09908 14.92571 1.84323 0.373290 0.831641 -0.631237
16.05106 15.64120 4.31376 0.060578 -0.250995 -1.062147
12.71550 12.95766 8.67115 -0.772712 0.010993 0.408796
15.96266 12.85945 15.13302 0.199347 -0.349670 0.221874
12.74170 15.72472 10.85471 0.391152 0.526352 0.222169
15.55624 15.38868 12.82092 0.341000 -0.103467 -0.963586
0.33758 16.97262 1.02281 3.866001 0.450134 -0.131038
3.19230 2.99755 5.50934 3.811537 -1.086546 -0.590578
2.26569 2.50931 0.80021 -4.060949 -0.356391 0.850220
4.97423 5.58294 4.98485 -1.453516 -2.718409 2.034978
5.56678 2.98055 3.19298 -1.222040 7.227560 -0.506471
2.81687 0.57607 7.54459 0.183481 4.118101 0.353549
0.40320 2.60159 7.47196 0.041524 -3.909315 0.575219
0.92063 1.10351 10.22150 2.043847 -2.535371 -2.782297
3.98506 2.09323 12.97754 1.351968 1.942326 3.173304
3.04313 3.05591 9.23478 -3.844690 -0.946438 1.413642
4.06602 4.68187 14.77921 3.099633 3.344459 -3.370663
6.49762 4.10849 12.84577 -2.877851 -0.748412 -3.222584
3.80877 4.98118 11.62474 -0.761816 -3.913683 1.417663
2.18788 0.49853 15.28843 1.347751 2.524312 1.927510
16.53527 2.37374 15.99302 0.204012 -3.962174 -0.854379
0.42003 4.96755 0.90842 3.906646 -1.192824 -0.718372
4.82026 12.46847 4.30100 -3.019652 -1.150789 2.252550
4.25042 10.16980 1.98663 3.631458 0.767397 2.683544
2.09078 10.81392 4.20977 1.885884 -0.926513 -3.867090
3.25191 5.10712 7.45328 2.512992 3.294632 0.848034
1.46292 5.48575 9.85530 3.732038 -1.026982 -0.729970
3.09802 7.77860 14.06735 4.661945 -0.001744 1.144805
4.72121 10.70905 14.65306 -3.474006 -0.075605 -2.355457
5.84102 8.26083 12.70091 -3.435928 4.827671 -1.989247
3.28436 9.88858 11.90743 -1.482445 -2.104141 3.570010
2.91072 6.55465 16.80417 -0.211694 -1.714475 -3.860811
0.31222 6.41703 15.15784 -1.772002 -0.552588 4.540953
3.33590 15.05454 5.61024 3.137775 -1.126890 -2.302507
2.44814 14.65412 0.89782 -3.897180 -0.236942 1.297105
5.14227 0.53405 5.29161 -4.356341 -0.994007 1.260586
5.27862 15.27846 3.15352 -0.457646 3.851545 1.074072
2.75247 0.01836 3.16017 0.394467 -3.869607 0.271063
2.36293 12.28171 6.13135 1.972004 2.996050 2.807736
16.84177 13.65020 7.62878 1.066394 -3.326343 -1.813202
3.09655 13.44806 13.37562 2.175698 1.394769 1.671964
4.92168 16.27674 14.17892 -3.700216 1.325115 -1.790945
4.85964 14.87207 11.13828 0.991516 2.162184 1.784637
2.21497 16.42484 12.54274 1.334691 -2.327322 -2.587279
2.05513 11.95450 16.04040 2.228898 3.626101 0.386675
16.70213 14.04090 16.42631 1.627084 -3.949133 -1.214602
6.17115 16.62878 0.52357 1.188126 3.169334 1.966680
9.56681 2.59754 5.25734 -0.745100 2.936556 4.391190
7.90471 2.31180 1.09893 -5.086816 0.377128 -4.292377
10.91098 5.49901 5.58160 -3.828338 -0.964504 0.433665
11.54458 3.33315 3.09715 0.825350 3.607792 0.254163
8.43288 4.95512 3.12106 0.230748 0.179017 0.265365
8.18354 1.43220 7.68912 -3.152012 2.431695 0.099261
5.29487 2.54943 7.90747 -2.192919 -10.132187 3.111762
5.98166 16.75807 8.91135 2.397940 1.397114 2.470459
8.83186 2.86831 13.42559 4.027741 -0.022983 0.465935
7.18123 2.09255 10.55943 -1.141731 2.865570 -2.595258
10.41294 5.74921 13.71946 -2.988931 -0.732487 -1.071693
11.67016 3.31722 11.87509 -1.208203 3.756003 -0.900238
8.97425 4.70920 11.01947 -2.117042 -2.608256 2.865257
8.15390 0.51919 15.38295 0.556927 3.927366 0.892385
6.13579 4.84175 0.50452 2.489633 2.208147 1.330184
8.95971 7.96685 5.66796 3.746213 0.323012 1.354976
6.46141 7.75580 1.65143 -0.207199 1.231031 -3.395798
10.80297 10.47135 6.67553 -2.687422 1.687255 -2.232635
11.26706 9.37710 3.69270 1.122727 -1.140120 3.797148
8.48406 5.58318 7.81506 1.869946 15.466981 7.744097
5.79283 7.01002 7.71989 1.589879 -3.640142 0.028193
6.14522 4.99800 9.86829 4.197225 -0.083705 1.209057
9.69486 8.95197 14.20781 -0.919632 -1.373311 -2.555580
7.89425 7.69844 10.21280 -3.548214 -0.161663 -0.661946
10.88851 11.70067 12.64634 -2.836241 -0.321384 2.363438
10.59982 9.00716 11.05421 0.993257 3.912503 1.714403
7.91934 10.46521 11.86436 1.471469 -3.939592 -0.078021
8.62696 6.65719 16.34128 -2.940411 0.818961 -1.837286
5.69603 7.36070 15.60913 -2.099463 -3.086993 2.231747
6.70925 2.66690 5.42763 4.276692 -2.605724 -1.715039
5.95389 1.15750 3.01240 3.057162 -6.431124 -0.767071
8.21523 12.02631 7.52208 1.079895 3.278246 -0.821207
5.12572 13.11486 7.61364 1.534028 0.610208 -2.600675
9.08494 14.32617 13.26518 4.339852 1.389925 -1.130970
7.57178 14.23523 9.60727 -3.135669 1.652934 -1.713224
10.64611 0.23860 13.46251 -4.023813 0.185716 0.020092
10.75524 15.37592 10.79112 1.593545 1.726895 3.109298
7.80133 16.73437 11.66737 0.802726 -3.546913 -1.234903
9.77343 12.42975 15.47134 -2.074930 2.128999 -3.024271
14.91190 2.59486 5.48923 3.801822 0.311882 -0.268334
13.57752 3.44112 0.49774 -3.140183 -0.823375 1.855381
16.95330 5.11086 5.28420 -3.623760 -0.023389 -0.956268
0.10408 2.79702 3.13732 -0.198260 3.899011 0.001330
14.55312 4.96412 3.27947 -0.710379 -4.016687 -1.062605
14.97029 0.54419 8.06975 -0.816366 3.722461 -1.422213
13.04316 0.66361 10.66524 0.501265 -2.353756 -2.965780
14.62075 2.52212 13.26298 2.069570 1.729013 2.965179
13.77900 3.38733 9.23812 -2.198971 -1.821074 2.374679
14.32547 5.37142 14.80543 3.296947 0.842822 -1.150319
14.17081 5.35157 11.70675 -1.133320 -4.215978 1.332646
13.60056 0.73689 15.68660 1.421575 3.940365 0.052843
10.82526 2.62742 15.85946 0.697355 -3.239282 -1.175621
12.24325 6.00258 1.66206 4.145442 -0.851272 0.520126
16.88594 8.34456 5.74013 -4.045511 0.333071 -1.714035
14.02599 8.51782 2.48076 -3.283343 -2.528126 0.613570
16.58743 11.57052 5.45201 -3.723102 -0.970434 1.442744
16.25829 9.74084 3.08942 2.532930 1.893776 3.238995
13.95700 9.60912 5.33329 1.523385 -1.443202 -3.249309
10.73462 7.61766 8.16391 -0.463668 -3.557391 -3.677984
11.62373 5.77720 9.82063 3.130154 -2.689155 -0.024323
15.02123 8.54030 15.24356 4.069136 -1.116030 -1.498719
12.60511 9.01798 8.59033 -0.826761 0.899510 3.126863
16.92710 11.19832 15.33966 -3.840984 0.302464 -2.406646
0.84429 8.80263 13.65583 -2.187391 3.272512 -1.356061
15.21232 6.41578 0.52099 -2.748504 2.507744 -2.289052
14.83866 14.34218 5.32049 3.522623 -0.597320 0.617097
13.96695 15.20352 16.91676 -1.544485 -2.772731 1.303511
16.95631 0.05511 5.49099 -3.512605 0.032887 0.078525
0.48654 14.73792 3.40436 -0.421687 4.114521 -0.510196
14.99908 16.36129 2.84043 0.296440 -3.478080 1.006829
14.04778 11.93194 7.52263 0.579166 3.691042 0.087766
11.17307 13.55027 7.62184 0.753119 -3.933144 0.211542
11.94937 11.85459 10.14962 2.160020 -1.213551 -3.089458
16.20246 13.57740 13.32716 -1.770425 2.197870 2.844551
13.63624 14.61737 9.42334 -3.524471 -1.049336 1.181369
16.27375 16.78499 14.08853 -3.394196 0.458222 -1.011158
16.34964 15.64532 11.05695 1.875071 0.704136 3.553691
13.54022 15.31858 12.64244 2.482822 0.962533 -3.221063
14.17193 12.38982 15.48076 1.824494 3.638911 0.002712
12.03197 14.28464 14.40018 -1.333133 -3.107142 2.041106
2.77730 4.86881 2.92084 -0.150828 -2.565501 0.390632
0.64484 12.32691 1.86319 0.568763 0.721716 -0.168452
5.25474 2.11982 15.97918 0.445643 -2.317810 -0.383932
6.01976 3.94727 7.17422 -2.710970 5.377793 -0.394802
0.60580 11.31058 11.92919 3.577428 0.280821 -0.450277
4.67487 13.56025 16.06891 -0.195592 -0.259890 -0.013881
2.13713 15.33444 9.62112 -1.830506 5.238415 1.187887
8.74628 10.80186 4.57718 0.703825 -3.581761 1.299200
8.65186 2.41889 3.15028 -0.782427 -3.078396 -0.240403
7.56122 14.93443 6.50035 1.750207 -2.033376 1.039953
11.90965 0.96083 1.27546 0.961245 0.041105 -0.615035
12.56531 6.83596 4.66303 -8.825612 5.369492 -3.026618
13.56204 7.36890 10.09248 1.180684 -1.025409 -0.674352
13.63982 9.58340 11.43199 -3.128718 0.681623 0.201949
2.01911 3.93579 15.49724 -0.701753 0.875091 0.215809
0.81032 8.56603 10.60646 0.839641 -0.055948 1.313199
8.29912 4.36772 7.21968 2.848631 -3.494212 -1.311564
6.30746 10.14225 16.65767 -2.424426 -3.715771 -1.222045
8.18229 16.17690 2.73233 -0.187434 -1.066206 -3.097622
7.96880 0.00506 4.90301 -0.941443 2.036712 1.965612
4.05819 7.05726 9.69516 -1.633615 -0.246670 -0.204716
1.29967 3.16491 11.80540 2.008855 -0.945830 -0.934035
7.42405 6.80651 13.34734 1.830798 -0.088624 1.153937
4.86455 9.23855 5.08347 -1.337874 -0.170913 1.004513
2.02964 9.37193 1.26920 -1.684711 -1.686631 0.540627
15.50939 6.31451 7.96727 0.328008 -0.957910 0.401931
1.59242 7.89385 7.67043 -0.885035 -1.208546 -0.319832
1.01989 10.76954 8.69727 -0.803397 0.846893 -0.948540
2.84164 13.68883 9.03272 2.830328 -6.818867 -3.213146
7.43292 10.75241 2.64641 -1.629942 -1.587499 -2.968297
7.04459 11.96795 0.19140 2.538389 5.373721 2.189968
9.76716 12.84051 4.73364 4.276736 5.931667 0.658201
8.09568 15.12539 16.16753 1.388352 -0.912503 0.602865
15.14340 13.10806 2.19401 0.519926 0.520946 -0.871350
5.33206 9.80906 9.85042 -0.289336 1.052999 0.745504
7.00832 12.79258 13.81766 -0.807962 -1.991630 -0.275321
12.12006 14.73002 2.61046 -0.657742 2.155557 0.786845
11.72532 1.30224 7.69684 0.740461 0.077544 -1.243677
0.10113 4.74283 13.15649 -3.131782 1.680575 1.753935
14.17493 6.67842 4.84184 13.845845 -0.685954 1.511242
15.29791 10.50423 12.57954 -0.059882 0.784997 4.365958
12.78501 8.35859 16.47309 0.610682 0.544656 -0.024804
11.62156 12.89774 0.35581 0.231613 0.232007 0.544768
3.28895 5.42684 2.15118 0.525633 0.175990 -0.637571
1.69119 12.45923 2.12132 1.548529 -0.594249 -0.249996
4.61905 2.41499 16.82483 -0.092135 -0.169380 0.113091
2.22512 5.59557 3.50242 -0.419717 0.233522 0.574118
0.23331 11.67435 1.10791 0.164972 -1.218361 -1.290596
5.57792 3.01813 15.46329 0.160489 0.274405 -0.272945
6.10201 8.98273 4.66843 0.437986 0.309740 -0.621907
2.28611 10.09315 0.17398 -0.261905 0.892068 -0.090139
15.01439 7.45473 8.51566 0.466192 0.301313 -0.821643
2.43811 8.88807 7.40449 0.867242 -0.147191 0.073084
2.00738 10.46257 9.57537 0.425763 1.002484 -0.465782
3.97734 12.98236 9.14495 1.037658 -1.607509 -0.635711
6.92831 11.98833 2.88248 -0.523163 -0.186120 0.093916
7.27811 12.53640 1.35797 1.137294 2.586040 0.370209
8.50879 13.23759 4.53645 -0.264246 -0.050956 0.334530
6.99344 15.71188 15.68712 -0.355321 -0.831208 -0.442416
14.42690 12.31342 2.96639 -1.124049 0.040045 0.513443
5.89810 10.03942 8.65640 0.909446 -0.126624 -0.022741
6.89824 13.94685 13.16193 0.293817 0.655942 0.394473
11.94363 13.48598 3.05471 0.656284 -0.404894 -0.056035
10.64428 1.05381 8.43647 -0.004252 -0.098582 0.903333
0.35425 5.83955 12.43252 -0.565695 0.399417 -0.231576
13.52326 5.52906 5.10333 3.861869 -2.724418 2.069437
16.00429 10.25645 11.49136 0.538516 -0.570868 0.164751
11.48476 8.12038 16.36839 -0.808870 -0.650613 0.602850
11.71992 11.56304 0.28562 0.409186 -0.356556 -0.759467
6.98071 4.06687 6.74500 -2.221685 0.241298 -0.735754
6.06305 3.77270 8.24646 1.034500 2.379177 0.870270
5.54950 3.09114 6.67755 0.000798 1.934127 -2.758837
16.94237 11.44770 12.74096 0.156992 1.030819 0.704431
1.38142 12.07509 11.97974 0.410036 0.361061 -0.059926
0.07504 11.40896 10.99946 -0.144481 0.423971 -0.605439
5.72997 13.50961 15.74913 -0.780847 0.258393 0.014808
4.31224 14.59471 16.01416 -0.147036 -0.032628 -0.116235
4.60997 13.22122 0.10978 -0.079096 0.054355 0.041359
1.48452 14.58182 9.19304 -2.557981 1.350267 0.557151
2.51111 15.99686 8.83275 0.059099 0.330684 -0.044123
2.98217 14.86659 10.12834 0.290556 2.035852 2.267967
7.85648 10.27766 4.25966 -0.186569 -1.107431 1.407409
8.48008 11.48251 5.35515 -1.192428 -0.877076 0.749445
9.16294 11.38675 3.74440 -0.338395 -1.523854 -0.108440
9.56483 2.40272 3.75070 -0.000675 -0.757193 -0.971321
8.81250 1.87117 2.21646 0.756412 -0.125243 0.565022
8.39460 3.45411 2.97337 0.949842 0.115762 0.230447
6.92865 15.51407 7.14006 -1.327504 0.559103 1.306021
7.34906 14.09162 5.83792 -0.500665 -0.819399 -0.031450
6.96371 15.45450 5.75026 -0.465030 0.520407 -0.587938
12.60378 1.13245 2.11497 -0.099612 -0.028990 -0.146720
10.92169 1.28938 1.53493 -0.681797 0.256058 0.235828
11.89987 16.89945 1.02620 -0.073627 -0.248721 -0.165617
13.04749 6.09415 3.99553 -3.702130 -0.368057 -2.586643
12.93074 6.73747 5.69609 -3.461031 0.777378 1.982491
11.48194 6.69408 4.66429 -1.017212 -0.613528 0.242012
14.08580 8.29565 9.95902 0.569593 -0.130952 -0.626872
12.93251 7.42967 10.97797 -0.520103 -0.504558 -0.374845
14.26000 6.55832 10.20174 0.472242 -0.515445 0.334472
13.43205 10.09089 12.40073 -1.227715 -0.390898 -0.979594
13.78884 8.54053 11.61106 0.251946 0.085459 0.960909
14.53108 9.99572 10.99784 -0.776413 -0.043383 -1.657843
2.25695 4.20141 14.46174 -0.555084 -0.260110 0.364862
2.90304 3.57741 16.01035 -0.026303 -0.006608 0.056617
1.25689 3.17431 15.51555 -0.770720 -0.058055 -0.174226
1.35800 7.62068 10.57360 -0.260516 -0.189188 0.116244
16.74239 8.36922 10.69637 -0.282327 -0.155473 0.019979
1.01176 9.08429 9.66286 -0.355612 -0.855322 0.469443
7.88448 5.14709 6.54053 -0.737648 -1.546482 -3.929913
7.71308 4.31412 8.14762 -0.689067 -3.184286 1.141183
9.38573 4.56618 7.42145 2.579143 -3.413789 -1.485936
5.68766 11.04823 16.42903 -0.464921 -2.092962 -0.649217
7.35683 10.35429 16.46446 0.272936 -1.708261 -0.660077
5.96789 9.32475 16.03246 -0.261293 -0.583418 -0.433077
8.72120 15.96757 1.80697 0.005816 -0.244784 -0.454746
8.65399 0.01954 3.21905 0.255248 -0.315470 -1.145974
8.23154 15.30699 3.37971 0.455100 -0.373158 -0.278137
9.02327 16.92526 4.68140 0.412697 -0.225721 0.786768
7.42672 16.14638 4.49806 0.046540 0.584767 0.677801
7.82701 0.05763 5.97563 0.147798 0.250960 0.282719
4.82990 6.31388 9.81428 -0.100382 -0.227741 0.392400
4.46280 7.90921 9.15233 -0.345020 -0.180202 0.068807
3.68073 7.35661 10.67781 0.021206 0.107310 0.081524
1.42834 2.09224 11.65488 0.372497 0.068718 -0.042911
1.57860 3.38522 12.84671 0.372730 -0.541190 -0.609901
0.26433 3.43806 11.62371 0.246805 -0.604567 -0.654695
6.56129 6.89751 14.02145 0.628818 -0.056446 -0.318617
7.40801 7.55837 12.54915 0.984771 -0.697400 0.508818
7.43141 5.84345 12.88661 0.158947 -0.740259 -0.163049
-----------------------------------------------------------------------------------
total drift: 0.035725 0.025078 -0.063306
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.3306039671 eV
energy without entropy= -1799.2716356987 energy(sigma->0) = -1799.31094788
d Force = 0.2917785E-01[ 0.291E-01, 0.292E-01] d Energy = 0.2916098E-01 0.169E-04
d Force =-0.5852402E-01[-0.586E-01,-0.584E-01] d Ewald =-0.5852380E-01-0.220E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 82 -------------------------------------------
--------------------------------------------
Iteration 82( 1) number of electron 1312.0000236 magnetization
--------------------------------------------
Iteration 82( 2) number of electron 1312.0000237 magnetization
--------------------------------------------
Iteration 82( 3) number of electron 1312.0000236 magnetization
--------------------------------------------
Iteration 82( 4) number of electron 1312.0000236 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.1140478 -503.7183988 -539.0609706 -5.7719062 -3.5399237 39.9047595
in kB -172.5492637 -164.2674942 -175.7930524 -1.8822750 -1.1544037 13.0133322
external PRESSURE = -170.8699368 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.95 kB
total pressure = -167.92 kB
Total+kin. -169.484 -161.381 -172.890 -2.104 -0.949 12.979
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12376 1.34330 16.78442 0.198262 -0.710935 0.040113
4.13869 1.63356 6.54840 -2.311605 -0.967399 -1.483560
1.38053 3.74872 1.97390 -1.225451 -0.292861 -0.742573
4.15910 4.05742 4.13770 0.815719 0.485947 1.256705
1.77555 1.76763 8.61495 0.004800 0.965612 0.077210
4.09172 1.03203 14.66328 -0.974894 -0.755159 -1.358500
2.40352 4.13179 10.64705 0.697279 0.837486 -1.546182
4.58106 3.98370 13.03538 0.249179 -0.086450 -0.449706
1.39579 5.48024 16.38489 -1.158824 1.129003 0.782446
4.99526 5.44631 6.84544 -2.417935 1.300325 -1.059706
0.97957 10.59725 2.66099 -0.663712 -0.146010 2.169629
3.99379 10.73305 3.83811 -1.113658 1.027485 -1.775987
2.63020 6.34551 8.69309 0.752731 -2.288640 -0.137698
3.99800 6.59529 15.27522 -0.742446 0.410870 0.550444
1.40095 9.62024 12.04646 1.089908 -0.692074 1.702257
4.21256 9.19490 13.33873 -0.222799 0.319625 -0.520950
1.24383 13.26384 0.27454 -0.171483 1.162109 -0.987228
4.00802 13.25934 5.88406 -1.353072 -0.478474 -0.243778
1.52776 15.85470 2.12703 -0.342238 0.240167 -0.136082
4.10666 16.17500 4.30108 -0.360738 0.046179 -0.366848
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13.78909 8.54080 11.61120 0.251963 0.076830 0.961444
14.53087 9.99571 10.99789 -0.770449 -0.039894 -1.659843
2.25687 4.20158 14.46169 -0.554563 -0.260723 0.365510
2.90292 3.57752 16.01043 -0.023679 -0.007692 0.056771
1.25698 3.17435 15.51550 -0.773395 -0.060736 -0.174363
1.35810 7.62073 10.57322 -0.261612 -0.188280 0.118230
16.74237 8.36909 10.69626 -0.282318 -0.155447 0.020010
1.01184 9.08420 9.66280 -0.356583 -0.854395 0.470877
7.88425 5.14702 6.54020 -0.733430 -1.549070 -3.922474
7.71295 4.31360 8.14760 -0.684253 -3.179418 1.137892
9.38626 4.56609 7.42121 2.566607 -3.411294 -1.486212
5.68726 11.04822 16.42878 -0.458062 -2.098537 -0.646060
7.35681 10.35424 16.46425 0.273144 -1.707664 -0.660040
5.96777 9.32457 16.03274 -0.260991 -0.584199 -0.434529
8.72127 15.96764 1.80699 0.005210 -0.245078 -0.454408
8.65419 0.01945 3.21894 0.255571 -0.312791 -1.143254
8.23149 15.30707 3.37962 0.455445 -0.374799 -0.276939
9.02318 16.92520 4.68163 0.416215 -0.226723 0.785004
7.42655 16.14636 4.49802 0.047806 0.585788 0.678414
7.82688 0.05761 5.97559 0.147289 0.250808 0.285803
4.82988 6.31398 9.81430 -0.097191 -0.231339 0.392938
4.46278 7.90901 9.15209 -0.344968 -0.179221 0.070258
3.68064 7.35649 10.67787 0.022177 0.108099 0.080449
1.42828 2.09220 11.65504 0.371602 0.069422 -0.044070
1.57899 3.38498 12.84673 0.370669 -0.539539 -0.611682
0.26449 3.43821 11.62369 0.243850 -0.603890 -0.654454
6.56130 6.89754 14.02171 0.630278 -0.055746 -0.322049
7.40838 7.55808 12.54882 0.982567 -0.697637 0.511460
7.43133 5.84363 12.88673 0.158772 -0.749844 -0.166319
-----------------------------------------------------------------------------------
total drift: 0.037063 0.027255 -0.066294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.3601298200 eV
energy without entropy= -1799.3022841174 energy(sigma->0) = -1799.34084792
d Force = 0.2952793E-01[ 0.295E-01, 0.296E-01] d Energy = 0.2952585E-01 0.207E-05
d Force =-0.5778321E-01[-0.579E-01,-0.577E-01] d Ewald =-0.5778307E-01-0.137E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 83 -------------------------------------------
--------------------------------------------
Iteration 83( 1) number of electron 1312.0000236 magnetization
--------------------------------------------
Iteration 83( 2) number of electron 1312.0000236 magnetization
--------------------------------------------
Iteration 83( 3) number of electron 1312.0000236 magnetization
--------------------------------------------
Iteration 83( 4) number of electron 1312.0000236 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.1347200 -503.7350853 -539.0843522 -5.7693484 -3.5436203 39.8838342
in kB -172.5560051 -164.2729359 -175.8006774 -1.8814409 -1.1556092 13.0065082
external PRESSURE = -170.8765394 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.96 kB
total pressure = -167.92 kB
Total+kin. -169.485 -161.378 -172.893 -2.105 -0.949 12.974
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12378 1.34324 16.78444 0.197787 -0.710285 0.040163
4.13866 1.63355 6.54841 -2.310231 -0.966595 -1.482503
1.38049 3.74870 1.97390 -1.224725 -0.292894 -0.741769
4.15908 4.05742 4.13767 0.817036 0.485719 1.257183
1.77555 1.76763 8.61500 0.004505 0.965551 0.076533
4.09168 1.03203 14.66329 -0.974456 -0.755161 -1.358511
2.40353 4.13175 10.64705 0.698222 0.839172 -1.547668
4.58100 3.98372 13.03533 0.249755 -0.086021 -0.449465
1.39581 5.48023 16.38493 -1.158955 1.128514 0.781223
4.99529 5.44628 6.84540 -2.419217 1.302128 -1.060088
0.97956 10.59727 2.66098 -0.663820 -0.145609 2.170825
3.99381 10.73306 3.83812 -1.114236 1.027297 -1.776462
2.63022 6.34556 8.69310 0.752705 -2.290344 -0.137503
3.99802 6.59531 15.27521 -0.742779 0.409680 0.549715
1.40090 9.62021 12.04642 1.091285 -0.692112 1.702815
4.21257 9.19486 13.33876 -0.223040 0.320023 -0.522766
1.24380 13.26383 0.27453 -0.172521 1.163215 -0.988506
4.00806 13.25933 5.88404 -1.353684 -0.478273 -0.243402
1.52773 15.85470 2.12700 -0.342602 0.239658 -0.135051
4.10659 16.17498 4.30107 -0.360578 0.046746 -0.367031
1.48720 12.63324 7.77732 -0.665930 -0.327182 -3.350771
3.62976 12.44573 15.00128 -1.493853 -0.751763 -1.311687
1.20440 16.34092 10.87250 -2.690376 2.428722 2.583439
3.83760 15.29316 12.83270 -0.690970 -0.096642 0.270531
6.88042 1.21185 16.74647 0.801290 -0.833515 0.211798
8.16563 2.78715 6.40841 1.675007 -4.954688 -1.654325
7.01184 3.81319 2.00513 -0.776066 0.397402 -1.103704
10.05981 4.15636 4.24831 0.546702 -0.126095 -0.438301
6.65174 1.48779 8.77201 1.003068 -1.289589 1.445289
9.64446 1.55822 14.56486 0.094402 0.150847 -0.414671
7.19018 3.98459 11.03370 0.134616 -0.608305 0.459514
9.97614 4.17287 12.52923 0.320016 0.326644 0.175689
6.73048 6.66244 0.02236 0.719145 -0.242752 0.583083
9.77697 6.67238 6.79585 2.021780 3.035082 -0.306028
6.05916 9.65037 1.45483 -2.268884 -1.643203 0.416912
10.02285 9.58442 5.20552 0.937801 -0.439777 0.549334
7.09477 6.38500 8.92336 -1.922028 1.702443 1.539938
8.99141 7.03174 14.35503 1.981776 -0.040412 0.721795
6.78076 9.00795 11.19351 2.231001 0.069410 0.570733
9.73915 10.00244 12.45787 0.176392 -0.311377 -0.563152
8.04808 13.04926 15.66539 2.368990 0.913549 -0.758398
10.01630 12.21484 6.75928 0.503709 -0.219550 3.000989
6.37943 16.55800 2.34525 -1.639175 0.363602 -1.293056
7.28005 1.58477 4.11646 -2.019374 0.132988 0.079910
7.09636 13.61742 7.76481 0.347461 -1.850273 1.874175
10.46309 13.16938 13.94229 0.148570 -0.208345 0.191451
6.57653 15.69244 10.38974 0.701201 -0.873589 -0.548633
9.59509 15.92218 12.30546 0.387307 -0.360686 0.000610
12.48527 1.94901 16.78360 0.806286 1.020847 -1.353490
16.02317 1.43920 6.61825 0.307829 -0.072969 0.281861
12.97415 4.37091 2.17320 -0.662944 -0.484747 -1.645527
15.86385 3.83997 4.27228 1.258565 -0.255250 0.291895
13.43750 1.47261 8.95228 1.414609 0.187099 2.370619
15.24577 1.38202 14.76283 -0.678032 -0.587431 0.052302
12.79716 4.42115 10.67444 -0.614912 0.469917 -0.215524
14.98712 4.45858 13.25747 -2.437720 0.698058 0.178356
13.58650 7.26049 1.11430 0.700832 -0.908986 1.188484
15.95431 6.64656 5.90593 4.246233 0.600594 0.222629
12.95555 8.57675 4.05481 0.149920 4.335920 -2.305136
15.87207 9.80526 4.92743 0.679162 -0.352192 -0.929121
12.47346 7.05244 8.59857 -4.114301 2.330282 2.377994
15.51038 6.68262 15.65444 -0.382995 -0.356150 0.158490
12.18874 9.87456 10.27084 -2.349732 0.395600 -2.893935
16.31116 9.70971 14.27167 2.235108 -1.339271 2.324189
13.00889 13.74293 15.99249 1.335302 0.142232 -1.283937
15.55894 12.87199 6.47698 0.185135 0.600903 -0.078043
14.09915 14.92568 1.84318 0.360253 0.830515 -0.630496
16.05110 15.64117 4.31386 0.054657 -0.250281 -1.068095
12.71542 12.95768 8.67122 -0.770033 0.011428 0.408231
15.96260 12.85942 15.13299 0.192093 -0.350033 0.225128
12.74174 15.72470 10.85469 0.390604 0.527130 0.224403
15.55625 15.38869 12.82095 0.340605 -0.104522 -0.963480
0.33757 16.97262 1.02289 3.867158 0.450451 -0.132356
3.19237 2.99766 5.50941 3.810926 -1.087582 -0.590660
2.26557 2.50929 0.80009 -4.060587 -0.357361 0.849876
4.97422 5.58278 4.98487 -1.453812 -2.717462 2.033195
5.56664 2.98063 3.19307 -1.221458 7.223708 -0.506227
2.81689 0.57609 7.54456 0.184121 4.118212 0.353277
0.40322 2.60148 7.47209 0.041935 -3.908641 0.574875
0.92054 1.10346 10.22150 2.044634 -2.534800 -2.781482
3.98506 2.09322 12.97757 1.351289 1.942279 3.173322
3.04312 3.05588 9.23483 -3.844650 -0.946785 1.413246
4.06601 4.68207 14.77922 3.099012 3.344216 -3.369883
6.49753 4.10849 12.84574 -2.877619 -0.748370 -3.222609
3.80867 4.98121 11.62481 -0.761198 -3.914510 1.417654
2.18793 0.49848 15.28836 1.348259 2.524182 1.927672
16.53543 2.37373 15.99295 0.204077 -3.962799 -0.853736
0.42010 4.96756 0.90845 3.905998 -1.192990 -0.717826
4.82023 12.46856 4.30109 -3.019313 -1.150608 2.252560
4.25031 10.16990 1.98671 3.632103 0.767666 2.683903
2.09080 10.81394 4.20973 1.886323 -0.926507 -3.866440
3.25186 5.10718 7.45325 2.513780 3.294182 0.847852
1.46294 5.48578 9.85536 3.731955 -1.027969 -0.729795
3.09808 7.77865 14.06730 4.662324 -0.001696 1.145722
4.72126 10.70917 14.65315 -3.475020 -0.074648 -2.355040
5.84093 8.26099 12.70076 -3.432280 4.824157 -1.986933
3.28437 9.88862 11.90741 -1.483121 -2.104892 3.570627
2.91069 6.55455 16.80406 -0.211458 -1.713246 -3.859530
0.31226 6.41702 15.15800 -1.772346 -0.552421 4.539863
3.33598 15.05465 5.61023 3.137502 -1.127075 -2.303241
2.44821 14.65397 0.89783 -3.897755 -0.235934 1.297156
5.14219 0.53421 5.29160 -4.356563 -0.994283 1.260940
5.27867 15.27851 3.15343 -0.458139 3.850576 1.074215
2.75252 0.01825 3.15999 0.394615 -3.868961 0.271883
2.36286 12.28173 6.13139 1.973075 2.995890 2.806225
16.84172 13.65012 7.62878 1.066299 -3.326338 -1.813286
3.09653 13.44813 13.37562 2.175557 1.395916 1.671628
4.92172 16.27688 14.17883 -3.701972 1.324777 -1.790675
4.85970 14.87207 11.13840 0.990876 2.162934 1.784041
2.21495 16.42480 12.54265 1.335624 -2.327263 -2.586123
2.05517 11.95447 16.04045 2.229038 3.625852 0.387281
16.70222 14.04084 16.42632 1.630136 -3.948549 -1.213819
6.17117 16.62887 0.52347 1.187329 3.169409 1.967752
9.56671 2.59753 5.25750 -0.744904 2.936560 4.387121
7.90470 2.31185 1.09880 -5.086505 0.377755 -4.290554
10.91096 5.49900 5.58148 -3.829548 -0.966390 0.433885
11.54456 3.33315 3.09712 0.824613 3.608305 0.254056
8.43291 4.95511 3.12112 0.231745 0.178793 0.266008
8.18359 1.43230 7.68927 -3.152924 2.431378 0.097929
5.29491 2.54931 7.90751 -2.189351 -10.131287 3.108149
5.98173 16.75832 8.91128 2.397451 1.394954 2.471782
8.83181 2.86837 13.42568 4.028205 -0.023071 0.465792
7.18119 2.09256 10.55945 -1.142388 2.865408 -2.595786
10.41296 5.74925 13.71946 -2.988544 -0.733612 -1.072010
11.67023 3.31724 11.87509 -1.208526 3.756225 -0.899631
8.97424 4.70913 11.01941 -2.116883 -2.607746 2.866101
8.15397 0.51926 15.38295 0.556997 3.927208 0.891872
6.13581 4.84171 0.50455 2.490094 2.208249 1.330100
8.95958 7.96676 5.66797 3.746680 0.323744 1.355597
6.46144 7.75585 1.65144 -0.207603 1.230671 -3.395517
10.80296 10.47138 6.67543 -2.687042 1.686702 -2.230729
11.26704 9.37711 3.69256 1.122111 -1.140421 3.800310
8.48389 5.58320 7.81514 1.862282 15.442358 7.735753
5.79279 7.00993 7.71993 1.590845 -3.639089 0.028684
6.14509 4.99803 9.86837 4.198845 -0.083558 1.208572
9.69485 8.95191 14.20791 -0.920439 -1.375492 -2.556140
7.89426 7.69848 10.21284 -3.547845 -0.162804 -0.662811
10.88861 11.70068 12.64636 -2.836850 -0.323570 2.360040
10.59978 9.00719 11.05414 0.993986 3.911730 1.713696
7.91931 10.46515 11.86423 1.471243 -3.940286 -0.078497
8.62705 6.65713 16.34120 -2.940948 0.818761 -1.837421
5.69604 7.36065 15.60905 -2.099502 -3.086183 2.232863
6.70936 2.66694 5.42769 4.275362 -2.607129 -1.717303
5.95401 1.15732 3.01228 3.055892 -6.425870 -0.765597
8.21533 12.02614 7.52198 1.080226 3.278538 -0.819619
5.12568 13.11487 7.61361 1.534966 0.609572 -2.600851
9.08495 14.32634 13.26519 4.337188 1.392100 -1.133540
7.57179 14.23517 9.60746 -3.135643 1.653577 -1.714279
10.64611 0.23864 13.46244 -4.024540 0.186671 0.020265
10.75526 15.37581 10.79130 1.593590 1.727298 3.107346
7.80129 16.73431 11.66736 0.801777 -3.546364 -1.236120
9.77331 12.42984 15.47123 -2.078735 2.128729 -3.024159
14.91203 2.59480 5.48921 3.801660 0.312986 -0.268316
13.57748 3.44101 0.49766 -3.139612 -0.821081 1.855527
16.95330 5.11079 5.28425 -3.622766 -0.024816 -0.956911
0.10426 2.79692 3.13747 -0.198744 3.899595 -0.000522
14.55312 4.96396 3.27942 -0.710316 -4.015842 -1.061637
14.97028 0.54409 8.06965 -0.815872 3.722998 -1.421528
13.04313 0.66356 10.66518 0.501592 -2.353951 -2.965550
14.62079 2.52216 13.26318 2.069324 1.728769 2.964112
13.77886 3.38740 9.23797 -2.197608 -1.820592 2.375485
14.32557 5.37140 14.80552 3.296329 0.842601 -1.151257
14.17087 5.35163 11.70673 -1.133739 -4.216543 1.333612
13.60039 0.73706 15.68660 1.423280 3.940610 0.051431
10.82530 2.62738 15.85957 0.696558 -3.237971 -1.176816
12.24322 6.00262 1.66213 4.145621 -0.852696 0.519828
16.88590 8.34445 5.74014 -4.044714 0.334504 -1.714049
14.02590 8.51801 2.48083 -3.281500 -2.529709 0.613592
16.58732 11.57066 5.45199 -3.722253 -0.972338 1.443561
16.25821 9.74086 3.08952 2.533884 1.892793 3.239336
13.95705 9.60901 5.33333 1.523184 -1.441994 -3.248416
10.73454 7.61763 8.16395 -0.466479 -3.556183 -3.677575
11.62374 5.77710 9.82062 3.130132 -2.689054 -0.022589
15.02133 8.54034 15.24358 4.069524 -1.117294 -1.499279
12.60511 9.01799 8.59029 -0.826084 0.899259 3.126552
16.92703 11.19836 15.33969 -3.838888 0.300296 -2.408428
0.84434 8.80261 13.65578 -2.187855 3.272675 -1.356146
15.21221 6.41580 0.52089 -2.746528 2.507287 -2.287359
14.83867 14.34211 5.32049 3.523956 -0.598625 0.619549
13.96692 15.20347 16.91698 -1.539291 -2.769236 1.300427
16.95629 0.05514 5.49099 -3.511280 0.033403 0.079761
0.48653 14.73805 3.40443 -0.418338 4.113449 -0.510957
14.99914 16.36115 2.84036 0.301941 -3.475150 1.010019
14.04768 11.93204 7.52267 0.578616 3.689817 0.088746
11.17306 13.55023 7.62179 0.751984 -3.933900 0.212831
11.94953 11.85467 10.14972 2.159403 -1.213272 -3.090704
16.20248 13.57749 13.32724 -1.769531 2.199003 2.841838
13.63612 14.61734 9.42327 -3.524527 -1.050184 1.181382
16.27365 16.78504 14.08840 -3.393630 0.459027 -1.010565
16.34959 15.64547 11.05692 1.875781 0.703578 3.553888
13.54021 15.31870 12.64233 2.482371 0.961834 -3.221253
14.17190 12.38984 15.48079 1.831689 3.636886 -0.001499
12.03191 14.28464 14.40017 -1.335163 -3.104590 2.032908
2.77742 4.86876 2.92088 -0.153985 -2.569603 0.389382
0.64507 12.32696 1.86320 0.567252 0.719806 -0.167991
5.25478 2.11975 15.97919 0.439386 -2.318003 -0.377156
6.01981 3.94757 7.17411 -2.717204 5.368934 -0.396624
0.60593 11.31061 11.92919 3.595482 0.277523 -0.461892
4.67477 13.56023 16.06874 -0.187001 -0.251986 -0.008841
2.13710 15.33456 9.62116 -1.819843 5.238254 1.185711
8.74636 10.80171 4.57727 0.712446 -3.583746 1.282166
8.65193 2.41876 3.15015 -0.776773 -3.080521 -0.240199
7.56124 14.93434 6.50031 1.753243 -2.041773 1.025450
11.90972 0.96085 1.27543 0.979216 0.038867 -0.615047
12.56507 6.83583 4.66294 -8.817842 5.359600 -3.021980
13.56207 7.36886 10.09260 1.161001 -1.029399 -0.673553
13.63980 9.58334 11.43193 -3.139107 0.697868 0.218461
2.01911 3.93574 15.49709 -0.701715 0.884673 0.215384
0.81022 8.56604 10.60653 0.843348 -0.058595 1.305587
8.29923 4.36770 7.21970 2.859357 -3.475409 -1.308243
6.30751 10.14211 16.65766 -2.435099 -3.698961 -1.220152
8.18229 16.17703 2.73233 -0.188607 -1.068677 -3.103376
7.96880 0.00482 4.90316 -0.952248 2.039680 1.957957
4.05828 7.05718 9.69528 -1.642128 -0.240689 -0.206655
1.29984 3.16501 11.80528 2.011979 -0.949608 -0.923754
7.42391 6.80638 13.34739 1.828884 -0.067634 1.159955
4.86468 9.23857 5.08336 -1.344885 -0.169145 1.007592
2.02972 9.37187 1.26935 -1.685708 -1.684877 0.539714
15.50934 6.31444 7.96730 0.325462 -0.946821 0.406282
1.59242 7.89385 7.67042 -0.886005 -1.209866 -0.319173
1.01984 10.76951 8.69722 -0.794279 0.846097 -0.940868
2.84177 13.68880 9.03268 2.832173 -6.811635 -3.207425
7.43294 10.75247 2.64642 -1.633083 -1.578198 -2.964618
7.04459 11.96799 0.19136 2.530297 5.364091 2.181745
9.76719 12.84050 4.73370 4.277738 5.929001 0.661269
8.09564 15.12547 16.16754 1.387218 -0.913436 0.603131
15.14335 13.10805 2.19385 0.530915 0.526001 -0.878681
5.33196 9.80903 9.85046 -0.288145 1.052852 0.743434
7.00841 12.79254 13.81772 -0.808310 -1.997571 -0.273491
12.12000 14.73006 2.61039 -0.652472 2.162107 0.788317
11.72532 1.30235 7.69682 0.742177 0.078522 -1.245078
0.10112 4.74293 13.15653 -3.128882 1.676692 1.752804
14.17503 6.67839 4.84187 13.836240 -0.682720 1.513676
15.29802 10.50424 12.57957 -0.068121 0.789309 4.370994
12.78504 8.35851 16.47311 0.620420 0.545093 -0.023764
11.62165 12.89779 0.35578 0.235620 0.232849 0.541972
3.28838 5.42716 2.15122 0.529568 0.177148 -0.640989
1.69145 12.45916 2.12107 1.551410 -0.594526 -0.248798
4.61905 2.41476 16.82519 -0.088035 -0.170592 0.106535
2.22503 5.59535 3.50223 -0.422413 0.235875 0.578254
0.23432 11.67390 1.10795 0.163931 -1.218885 -1.292925
5.57773 3.01801 15.46324 0.161071 0.276783 -0.273305
6.10177 8.98272 4.66818 0.445211 0.308281 -0.624636
2.28571 10.09339 0.17422 -0.261572 0.891260 -0.090717
15.01448 7.45523 8.51592 0.470322 0.290494 -0.826207
2.43813 8.88796 7.40457 0.868556 -0.145199 0.072619
2.00801 10.46280 9.57536 0.416855 1.003455 -0.472448
3.97755 12.98199 9.14462 1.033258 -1.604670 -0.635667
6.92826 11.98886 2.88226 -0.519490 -0.194821 0.092376
7.27801 12.53646 1.35752 1.138649 2.588788 0.377602
8.50892 13.23750 4.53636 -0.267186 -0.050215 0.334930
6.99320 15.71141 15.68709 -0.356399 -0.829840 -0.442382
14.42738 12.31343 2.96596 -1.130771 0.033088 0.520720
5.89789 10.03950 8.65631 0.908556 -0.127021 -0.020776
6.89751 13.94633 13.16169 0.293249 0.661690 0.392404
11.94370 13.48608 3.05455 0.656127 -0.407661 -0.056996
10.64440 1.05318 8.43622 -0.005938 -0.099415 0.904876
0.35367 5.83968 12.43248 -0.564914 0.400207 -0.232391
13.52353 5.52902 5.10374 3.859491 -2.717331 2.068696
16.00431 10.25664 11.49183 0.544018 -0.573994 0.154135
11.48523 8.11988 16.36808 -0.817469 -0.652528 0.602159
11.72038 11.56313 0.28538 0.408631 -0.356868 -0.761037
6.98046 4.06671 6.74450 -2.215791 0.244299 -0.734600
6.06235 3.77314 8.24635 1.034241 2.377145 0.869704
5.54955 3.09149 6.67711 0.000071 1.936393 -2.751140
16.94351 11.44805 12.74079 0.137838 1.033131 0.726317
1.38169 12.07502 11.97951 0.410974 0.360440 -0.060297
0.07501 11.40934 10.99993 -0.149104 0.424198 -0.614496
5.73030 13.50975 15.74914 -0.791568 0.259512 0.016532
4.31192 14.59492 16.01469 -0.143938 -0.040328 -0.117083
4.61002 13.22089 0.10964 -0.079048 0.055107 0.038462
1.48460 14.58207 9.19298 -2.559384 1.346946 0.554927
2.51132 15.99729 8.83290 0.056559 0.326185 -0.040667
2.98223 14.86729 10.12896 0.287485 2.031227 2.260540
7.85646 10.27783 4.26008 -0.191261 -1.110211 1.402080
8.48014 11.48214 5.35464 -1.195924 -0.863230 0.765542
9.16308 11.38704 3.74458 -0.340135 -1.528782 -0.106864
9.56488 2.40248 3.75088 -0.003559 -0.760061 -0.972873
8.81254 1.87060 2.21631 0.755447 -0.118986 0.570509
8.39535 3.45433 2.97403 0.943525 0.115177 0.223894
6.92884 15.51378 7.13978 -1.334729 0.566125 1.314265
7.34914 14.09114 5.83810 -0.499304 -0.814304 -0.028839
6.96358 15.45448 5.75008 -0.461470 0.515952 -0.584344
12.60422 1.13242 2.11504 -0.106404 -0.030394 -0.153788
10.92215 1.28972 1.53446 -0.693939 0.259276 0.240842
11.89989 16.89943 1.02611 -0.073941 -0.246736 -0.164552
13.04740 6.09372 3.99523 -3.702096 -0.359561 -2.575258
12.93025 6.73796 5.69638 -3.459817 0.777082 1.968705
11.48154 6.69405 4.66459 -1.010977 -0.611987 0.237626
14.08559 8.29524 9.95916 0.577314 -0.117434 -0.628059
12.93224 7.42970 10.97792 -0.518597 -0.503324 -0.375072
14.25955 6.55832 10.20198 0.479655 -0.522808 0.334971
13.43159 10.09106 12.40104 -1.222676 -0.395491 -0.989964
13.78934 8.54106 11.61135 0.252039 0.067951 0.961939
14.53065 9.99570 10.99794 -0.763740 -0.036365 -1.662531
2.25679 4.20175 14.46163 -0.554017 -0.261305 0.366050
2.90279 3.57764 16.01051 -0.020945 -0.008832 0.057036
1.25707 3.17440 15.51544 -0.776159 -0.063511 -0.174469
1.35821 7.62079 10.57284 -0.262691 -0.187451 0.120164
16.74234 8.36896 10.69615 -0.282386 -0.155431 0.020073
1.01192 9.08411 9.66275 -0.357521 -0.853384 0.472169
7.88402 5.14694 6.53986 -0.728987 -1.551837 -3.914985
7.71282 4.31306 8.14758 -0.679531 -3.174529 1.134602
9.38679 4.56601 7.42098 2.554086 -3.408705 -1.486572
5.68686 11.04821 16.42853 -0.451108 -2.104180 -0.642860
7.35679 10.35418 16.46403 0.272862 -1.707099 -0.659925
5.96764 9.32439 16.03302 -0.260678 -0.584851 -0.435831
8.72133 15.96771 1.80702 0.004538 -0.245350 -0.454061
8.65439 0.01935 3.21883 0.255859 -0.310201 -1.140557
8.23145 15.30714 3.37953 0.455730 -0.376297 -0.275850
9.02308 16.92514 4.68185 0.420088 -0.227676 0.783192
7.42638 16.14634 4.49798 0.048987 0.586731 0.678958
7.82675 0.05759 5.97555 0.146758 0.250720 0.289063
4.82986 6.31407 9.81432 -0.093965 -0.234969 0.393473
4.46275 7.90881 9.15184 -0.344933 -0.178221 0.071649
3.68055 7.35637 10.67793 0.023108 0.108898 0.079405
1.42823 2.09217 11.65520 0.371399 0.070393 -0.045421
1.57938 3.38474 12.84676 0.368188 -0.537901 -0.613950
0.26466 3.43835 11.62367 0.242460 -0.603594 -0.653897
6.56131 6.89757 14.02197 0.631815 -0.055042 -0.325488
7.40876 7.55779 12.54850 0.980343 -0.697985 0.514154
7.43125 5.84381 12.88684 0.158574 -0.759293 -0.169555
-----------------------------------------------------------------------------------
total drift: 0.037448 0.031217 -0.067068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.3900319597 eV
energy without entropy= -1799.3325325929 energy(sigma->0) = -1799.37086550
d Force = 0.2987594E-01[ 0.298E-01, 0.299E-01] d Energy = 0.2990214E-01-0.262E-04
d Force =-0.5704588E-01[-0.571E-01,-0.570E-01] d Ewald =-0.5704555E-01-0.334E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 84 -------------------------------------------
--------------------------------------------
Iteration 84( 1) number of electron 1312.0000236 magnetization
--------------------------------------------
Iteration 84( 2) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 84( 3) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 84( 4) number of electron 1312.0000235 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.1673598 -503.7593172 -539.1358504 -5.7652917 -3.5490276 39.8401315
in kB -172.5666492 -164.2808382 -175.8174715 -1.8801180 -1.1573726 12.9922564
external PRESSURE = -170.8883196 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.96 kB
total pressure = -167.92 kB
Total+kin. -169.489 -161.376 -172.905 -2.106 -0.950 12.961
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12379 1.34318 16.78446 0.197604 -0.709217 0.039975
4.13862 1.63355 6.54843 -2.308657 -0.965958 -1.481656
1.38045 3.74867 1.97391 -1.224084 -0.292915 -0.741344
4.15906 4.05743 4.13763 0.817936 0.485890 1.257801
1.77555 1.76764 8.61504 0.003740 0.965150 0.076830
4.09163 1.03202 14.66330 -0.974072 -0.755178 -1.358214
2.40353 4.13170 10.64704 0.699233 0.840531 -1.548819
4.58093 3.98373 13.03528 0.250440 -0.085821 -0.448992
1.39582 5.48022 16.38497 -1.159223 1.127875 0.780116
4.99532 5.44626 6.84537 -2.420237 1.303904 -1.060618
0.97955 10.59729 2.66098 -0.663414 -0.145288 2.171814
3.99383 10.73308 3.83813 -1.114817 1.027216 -1.777159
2.63024 6.34561 8.69311 0.752782 -2.291996 -0.137442
3.99803 6.59534 15.27520 -0.743036 0.408504 0.549306
1.40084 9.62019 12.04638 1.092275 -0.691830 1.703539
4.21258 9.19483 13.33879 -0.223437 0.320166 -0.524203
1.24377 13.26382 0.27452 -0.172285 1.163281 -0.988034
4.00810 13.25932 5.88401 -1.354004 -0.478494 -0.243036
1.52770 15.85470 2.12697 -0.341699 0.239723 -0.134993
4.10651 16.17496 4.30107 -0.360026 0.046990 -0.367211
1.48722 12.63324 7.77728 -0.663382 -0.327104 -3.348972
3.62981 12.44576 15.00129 -1.495027 -0.752807 -1.312711
1.20442 16.34091 10.87249 -2.691041 2.429624 2.581079
3.83754 15.29322 12.83273 -0.690560 -0.096776 0.270292
6.88036 1.21186 16.74649 0.801710 -0.833707 0.211406
8.16563 2.78713 6.40837 1.676216 -4.953733 -1.651569
7.01184 3.81316 2.00511 -0.774124 0.396407 -1.102631
10.05977 4.15637 4.24829 0.546870 -0.126024 -0.437821
6.65169 1.48778 8.77205 1.003189 -1.288511 1.443760
9.64442 1.55825 14.56485 0.093777 0.150131 -0.414806
7.19018 3.98460 11.03372 0.134472 -0.608758 0.459497
9.97618 4.17287 12.52922 0.319984 0.326915 0.175575
6.73048 6.66245 0.02236 0.719914 -0.242276 0.583574
9.77696 6.67241 6.79584 2.019050 3.033523 -0.305345
6.05914 9.65036 1.45486 -2.267928 -1.642626 0.416525
10.02283 9.58442 5.20558 0.939065 -0.440189 0.548146
7.09478 6.38501 8.92343 -1.921460 1.700281 1.537742
8.99136 7.03172 14.35505 1.982279 -0.040770 0.722721
6.78076 9.00794 11.19350 2.230287 0.069677 0.571321
9.73918 10.00240 12.45782 0.175863 -0.311881 -0.562747
8.04808 13.04925 15.66544 2.369282 0.914615 -0.758689
10.01630 12.21486 6.75938 0.503060 -0.220115 2.999196
6.37941 16.55800 2.34525 -1.638817 0.363945 -1.293305
7.28007 1.58480 4.11646 -2.018455 0.131064 0.079598
7.09633 13.61736 7.76482 0.347125 -1.849710 1.873378
10.46312 13.16942 13.94223 0.147103 -0.208720 0.191490
6.57656 15.69248 10.38973 0.701588 -0.873656 -0.547868
9.59506 15.92215 12.30548 0.387859 -0.360146 0.000022
12.48527 1.94901 16.78357 0.807184 1.021569 -1.354344
16.02320 1.43918 6.61823 0.307472 -0.072971 0.282605
12.97412 4.37089 2.17318 -0.662955 -0.482976 -1.645393
15.86384 3.83997 4.27231 1.258966 -0.255004 0.292180
13.43753 1.47259 8.95224 1.414012 0.187053 2.370714
15.24577 1.38201 14.76279 -0.677685 -0.586440 0.051937
12.79716 4.42120 10.67443 -0.615248 0.469256 -0.216298
14.98711 4.45856 13.25748 -2.437465 0.698145 0.178939
13.58656 7.26051 1.11432 0.699991 -0.908721 1.188197
15.95433 6.64661 5.90596 4.245025 0.599725 0.221333
12.95557 8.57678 4.05488 0.149032 4.333243 -2.305758
15.87212 9.80522 4.92745 0.677968 -0.352146 -0.929749
12.47340 7.05248 8.59855 -4.113446 2.330395 2.379680
15.51040 6.68263 15.65441 -0.383518 -0.355949 0.159414
12.18874 9.87457 10.27083 -2.349183 0.395055 -2.894104
16.31120 9.70970 14.27164 2.234526 -1.339564 2.323950
13.00890 13.74292 15.99247 1.335889 0.142382 -1.285028
15.55895 12.87196 6.47697 0.185658 0.600712 -0.077025
14.09919 14.92567 1.84315 0.361489 0.830792 -0.630701
16.05112 15.64116 4.31390 0.055940 -0.250534 -1.067522
12.71538 12.95769 8.67126 -0.769067 0.011829 0.408150
15.96256 12.85940 15.13297 0.194226 -0.350224 0.224948
12.74176 15.72468 10.85468 0.390344 0.527705 0.224515
15.55626 15.38870 12.82096 0.340474 -0.103775 -0.964674
0.33756 16.97262 1.02293 3.867160 0.450046 -0.132507
3.19241 2.99772 5.50944 3.810692 -1.087901 -0.590776
2.26552 2.50928 0.80004 -4.060219 -0.357785 0.849782
4.97422 5.58270 4.98488 -1.453954 -2.716841 2.032362
5.56658 2.98067 3.19311 -1.220015 7.220842 -0.506963
2.81691 0.57609 7.54455 0.184313 4.118548 0.352988
0.40323 2.60142 7.47215 0.042131 -3.908226 0.574481
0.92049 1.10343 10.22150 2.044975 -2.532958 -2.781811
3.98506 2.09321 12.97759 1.350991 1.942523 3.173125
3.04312 3.05587 9.23485 -3.844250 -0.946571 1.413013
4.06600 4.68217 14.77922 3.098691 3.344135 -3.369484
6.49748 4.10849 12.84573 -2.877401 -0.748200 -3.222474
3.80862 4.98123 11.62485 -0.760880 -3.914717 1.417501
2.18795 0.49845 15.28833 1.348462 2.524139 1.927701
16.53551 2.37373 15.99291 0.203765 -3.963085 -0.853411
0.42013 4.96757 0.90846 3.905690 -1.193063 -0.717521
4.82022 12.46861 4.30113 -3.019036 -1.150427 2.252714
4.25026 10.16995 1.98676 3.632341 0.767637 2.684004
2.09081 10.81395 4.20971 1.886373 -0.926653 -3.866078
3.25184 5.10720 7.45324 2.514109 3.294020 0.847800
1.46295 5.48580 9.85538 3.731801 -1.028279 -0.729702
3.09811 7.77868 14.06728 4.662576 -0.001568 1.145995
4.72128 10.70923 14.65320 -3.475080 -0.074160 -2.354864
5.84089 8.26107 12.70069 -3.430238 4.822437 -1.985887
3.28437 9.88864 11.90740 -1.483070 -2.105286 3.570645
2.91068 6.55450 16.80401 -0.211087 -1.712659 -3.858861
0.31228 6.41702 15.15808 -1.772258 -0.552355 4.538961
3.33601 15.05471 5.61022 3.137097 -1.126938 -2.303607
2.44825 14.65389 0.89784 -3.898257 -0.235323 1.296925
5.14216 0.53430 5.29160 -4.356355 -0.994049 1.261146
5.27869 15.27854 3.15338 -0.457801 3.850294 1.074089
2.75255 0.01819 3.15990 0.394042 -3.868798 0.272189
2.36282 12.28174 6.13140 1.973419 2.995949 2.805047
16.84169 13.65008 7.62879 1.065528 -3.326128 -1.814133
3.09652 13.44816 13.37562 2.175728 1.396170 1.671606
4.92174 16.27695 14.17879 -3.702391 1.324380 -1.790417
4.85973 14.87207 11.13847 0.990933 2.163083 1.784161
2.21494 16.42478 12.54261 1.336248 -2.327146 -2.584910
2.05519 11.95445 16.04048 2.228920 3.625968 0.387356
16.70226 14.04082 16.42632 1.629181 -3.948512 -1.214113
6.17118 16.62892 0.52342 1.187269 3.168974 1.968050
9.56665 2.59752 5.25757 -0.743859 2.936968 4.384144
7.90470 2.31187 1.09874 -5.086178 0.378669 -4.288963
10.91094 5.49900 5.58142 -3.830727 -0.968551 0.431946
11.54455 3.33315 3.09711 0.823022 3.607550 0.254943
8.43292 4.95511 3.12116 0.232418 0.179916 0.266941
8.18362 1.43234 7.68935 -3.153139 2.431423 0.096947
5.29493 2.54924 7.90752 -2.187585 -10.130232 3.106129
5.98176 16.75844 8.91124 2.397288 1.394199 2.472470
8.83178 2.86839 13.42572 4.028461 -0.023251 0.465904
7.18118 2.09256 10.55947 -1.142726 2.865443 -2.595920
10.41297 5.74928 13.71946 -2.988409 -0.733942 -1.072193
11.67026 3.31726 11.87509 -1.208748 3.756290 -0.899291
8.97424 4.70909 11.01938 -2.116908 -2.607211 2.866256
8.15401 0.51929 15.38295 0.557230 3.926740 0.891746
6.13582 4.84169 0.50457 2.490308 2.207189 1.331127
8.95952 7.96672 5.66798 3.747050 0.323297 1.356502
6.46145 7.75588 1.65144 -0.208295 1.230241 -3.395531
10.80295 10.47140 6.67538 -2.686831 1.686474 -2.229652
11.26702 9.37711 3.69250 1.122429 -1.139841 3.801561
8.48381 5.58321 7.81518 1.858906 15.429751 7.730914
5.79278 7.00988 7.71995 1.591201 -3.638410 0.028955
6.14503 4.99805 9.86841 4.199385 -0.083350 1.208307
9.69484 8.95187 14.20796 -0.920560 -1.375278 -2.557002
7.89426 7.69850 10.21286 -3.547820 -0.162964 -0.662958
10.88866 11.70068 12.64637 -2.836919 -0.322887 2.360219
10.59976 9.00721 11.05411 0.993712 3.911811 1.714166
7.91929 10.46512 11.86417 1.471436 -3.940210 -0.078431
8.62709 6.65710 16.34115 -2.941340 0.818688 -1.838076
5.69604 7.36062 15.60902 -2.099871 -3.086108 2.233230
6.70941 2.66695 5.42772 4.274477 -2.607432 -1.718635
5.95407 1.15723 3.01222 3.055127 -6.422559 -0.764681
8.21538 12.02605 7.52193 1.080325 3.278684 -0.818917
5.12565 13.11487 7.61360 1.536487 0.609436 -2.601968
9.08495 14.32643 13.26519 4.337334 1.391491 -1.133318
7.57180 14.23513 9.60755 -3.135644 1.653853 -1.714493
10.64611 0.23867 13.46240 -4.024580 0.186512 0.020581
10.75527 15.37575 10.79139 1.593217 1.727162 3.107268
7.80127 16.73428 11.66736 0.801479 -3.546278 -1.236245
9.77325 12.42988 15.47117 -2.077444 2.128814 -3.023968
14.91210 2.59476 5.48919 3.801248 0.312857 -0.268538
13.57746 3.44096 0.49762 -3.139960 -0.821549 1.855501
16.95330 5.11075 5.28428 -3.622097 -0.025690 -0.957303
0.10435 2.79686 3.13754 -0.199138 3.899688 -0.001261
14.55311 4.96388 3.27940 -0.710493 -4.015896 -1.061094
14.97028 0.54404 8.06960 -0.815580 3.723066 -1.421778
13.04312 0.66353 10.66516 0.501668 -2.354054 -2.965480
14.62081 2.52218 13.26328 2.069085 1.728265 2.963769
13.77879 3.38743 9.23789 -2.197018 -1.820492 2.375661
14.32563 5.37139 14.80556 3.296020 0.842457 -1.151786
14.17090 5.35167 11.70671 -1.133841 -4.216734 1.333960
13.60031 0.73715 15.68660 1.423043 3.939900 0.051802
10.82532 2.62737 15.85963 0.696986 -3.237916 -1.176362
12.24320 6.00265 1.66217 4.146129 -0.854035 0.519757
16.88587 8.34440 5.74015 -4.044124 0.335148 -1.713963
14.02586 8.51811 2.48086 -3.280812 -2.530027 0.613372
16.58727 11.57073 5.45198 -3.722191 -0.972506 1.443650
16.25817 9.74087 3.08956 2.533956 1.892674 3.239443
13.95707 9.60895 5.33334 1.523293 -1.441024 -3.248135
10.73450 7.61762 8.16396 -0.466386 -3.555593 -3.677711
11.62375 5.77705 9.82062 3.129823 -2.688376 -0.022485
15.02138 8.54036 15.24359 4.069538 -1.117269 -1.499561
12.60511 9.01799 8.59027 -0.825821 0.898709 3.126763
16.92699 11.19837 15.33971 -3.839108 0.300864 -2.408428
0.84437 8.80260 13.65575 -2.187776 3.272638 -1.356096
15.21216 6.41581 0.52084 -2.745740 2.507018 -2.286753
14.83868 14.34208 5.32049 3.523611 -0.597936 0.618785
13.96691 15.20344 16.91709 -1.539584 -2.769073 1.300738
16.95628 0.05515 5.49099 -3.511818 0.033130 0.079359
0.48652 14.73811 3.40447 -0.419150 4.113264 -0.510880
14.99917 16.36107 2.84032 0.300262 -3.475221 1.009495
14.04762 11.93209 7.52269 0.578421 3.689437 0.088599
11.17306 13.55021 7.62177 0.751711 -3.933848 0.212992
11.94961 11.85471 10.14977 2.158777 -1.213499 -3.090894
16.20249 13.57753 13.32727 -1.770087 2.198707 2.842127
13.63606 14.61733 9.42323 -3.524505 -1.050373 1.181508
16.27359 16.78507 14.08833 -3.393676 0.458862 -1.009976
16.34956 15.64554 11.05691 1.875342 0.702992 3.555145
13.54021 15.31876 12.64228 2.482363 0.961412 -3.220770
14.17188 12.38985 15.48081 1.830455 3.637789 -0.001054
12.03188 14.28464 14.40017 -1.334491 -3.104967 2.034008
2.77748 4.86874 2.92091 -0.155349 -2.571497 0.388760
0.64518 12.32698 1.86320 0.566152 0.719742 -0.167793
5.25479 2.11971 15.97920 0.436376 -2.317938 -0.373848
6.01984 3.94772 7.17405 -2.720275 5.364635 -0.397356
0.60600 11.31063 11.92919 3.604891 0.276103 -0.467312
4.67472 13.56022 16.06865 -0.182519 -0.248273 -0.006468
2.13709 15.33463 9.62118 -1.818638 5.246195 1.192798
8.74640 10.80163 4.57732 0.716672 -3.584760 1.273500
8.65197 2.41870 3.15008 -0.773600 -3.082150 -0.239939
7.56125 14.93430 6.50029 1.754964 -2.045771 1.018209
11.90976 0.96086 1.27542 0.987770 0.036633 -0.613730
12.56495 6.83576 4.66290 -8.812829 5.354202 -3.019206
13.56208 7.36884 10.09266 1.151977 -1.031698 -0.673028
13.63979 9.58331 11.43190 -3.146214 0.705926 0.226020
2.01910 3.93571 15.49702 -0.701661 0.889527 0.215161
0.81017 8.56605 10.60656 0.845260 -0.060231 1.301722
8.29928 4.36769 7.21970 2.864664 -3.465858 -1.306429
6.30754 10.14204 16.65765 -2.440509 -3.690178 -1.219121
8.18229 16.17710 2.73233 -0.188092 -1.070055 -3.105930
7.96880 0.00471 4.90323 -0.957609 2.041229 1.953934
4.05833 7.05713 9.69533 -1.646246 -0.237703 -0.207559
1.29993 3.16506 11.80521 2.013889 -0.951686 -0.918485
7.42385 6.80632 13.34741 1.827984 -0.057014 1.162808
4.86475 9.23857 5.08330 -1.348275 -0.168639 1.009079
2.02976 9.37184 1.26943 -1.686139 -1.684354 0.539275
15.50931 6.31440 7.96731 0.323014 -0.941495 0.408529
1.59242 7.89385 7.67041 -0.886299 -1.210692 -0.318800
1.01981 10.76949 8.69720 -0.790388 0.845243 -0.937260
2.84183 13.68879 9.03265 2.841574 -6.821704 -3.206567
7.43294 10.75249 2.64642 -1.633942 -1.573207 -2.962791
7.04460 11.96801 0.19133 2.527169 5.358640 2.176506
9.76720 12.84050 4.73373 4.278819 5.928025 0.661777
8.09563 15.12551 16.16754 1.387827 -0.913927 0.603102
15.14332 13.10805 2.19377 0.534151 0.529734 -0.882607
5.33191 9.80901 9.85049 -0.287240 1.052591 0.742306
7.00846 12.79251 13.81776 -0.807667 -2.000717 -0.272573
12.11998 14.73007 2.61035 -0.652665 2.162438 0.787820
11.72532 1.30240 7.69681 0.742894 0.079126 -1.246383
0.10111 4.74297 13.15656 -3.127478 1.674975 1.752215
14.17508 6.67837 4.84189 13.830149 -0.681958 1.513808
15.29807 10.50424 12.57959 -0.071267 0.790631 4.375586
12.78505 8.35847 16.47312 0.624846 0.546285 -0.023567
11.62170 12.89781 0.35577 0.234842 0.232228 0.541988
3.28809 5.42733 2.15124 0.531550 0.177766 -0.642663
1.69158 12.45913 2.12094 1.552677 -0.594981 -0.248562
4.61905 2.41464 16.82537 -0.086038 -0.171172 0.103340
2.22498 5.59524 3.50214 -0.423688 0.237116 0.580271
0.23483 11.67367 1.10797 0.164100 -1.219649 -1.294336
5.57764 3.01795 15.46322 0.161427 0.278065 -0.273524
6.10165 8.98271 4.66805 0.448861 0.307549 -0.626010
2.28551 10.09351 0.17434 -0.261386 0.890834 -0.090914
15.01452 7.45548 8.51606 0.472448 0.285149 -0.828439
2.43814 8.88790 7.40461 0.869193 -0.144234 0.072355
2.00832 10.46292 9.57535 0.412387 1.003956 -0.475816
3.97765 12.98180 9.14445 1.027256 -1.605860 -0.638449
6.92823 11.98912 2.88215 -0.517898 -0.199240 0.091758
7.27796 12.53650 1.35730 1.139479 2.590111 0.381411
8.50898 13.23746 4.53631 -0.268515 -0.049732 0.334800
6.99308 15.71117 15.68707 -0.356761 -0.828988 -0.442307
14.42761 12.31343 2.96574 -1.134408 0.029362 0.524605
5.89778 10.03953 8.65627 0.908133 -0.127226 -0.019830
6.89715 13.94606 13.16158 0.293325 0.664469 0.391283
11.94374 13.48613 3.05448 0.655736 -0.408613 -0.056180
10.64446 1.05286 8.43610 -0.006714 -0.099850 0.905381
0.35337 5.83974 12.43246 -0.564565 0.400507 -0.232690
13.52368 5.52900 5.10395 3.858105 -2.714131 2.068102
16.00431 10.25673 11.49206 0.546759 -0.575303 0.149037
11.48547 8.11963 16.36793 -0.821571 -0.653570 0.601729
11.72061 11.56317 0.28526 0.408512 -0.356359 -0.760551
6.98034 4.06663 6.74425 -2.212741 0.245841 -0.734094
6.06200 3.77336 8.24631 1.034090 2.376101 0.869396
5.54957 3.09167 6.67689 -0.000364 1.937298 -2.747321
16.94409 11.44823 12.74070 0.128734 1.034047 0.736662
1.38182 12.07499 11.97939 0.411403 0.359778 -0.060655
0.07499 11.40953 11.00016 -0.151308 0.424234 -0.618714
5.73046 13.50981 15.74914 -0.796705 0.260034 0.017441
4.31177 14.59503 16.01496 -0.142374 -0.044165 -0.117543
4.61005 13.22073 0.10957 -0.078983 0.055425 0.037011
1.48463 14.58219 9.19295 -2.556893 1.348187 0.555979
2.51143 15.99751 8.83297 0.054929 0.323185 -0.037881
2.98225 14.86765 10.12927 0.279592 2.032735 2.253840
7.85645 10.27791 4.26029 -0.193712 -1.111734 1.399462
8.48016 11.48195 5.35439 -1.197683 -0.856162 0.773686
9.16315 11.38718 3.74467 -0.341111 -1.531372 -0.106049
9.56491 2.40236 3.75097 -0.005007 -0.761530 -0.973559
8.81256 1.87032 2.21624 0.754872 -0.115900 0.573010
8.39573 3.45445 2.97436 0.940305 0.114520 0.220523
6.92893 15.51364 7.13964 -1.338270 0.569479 1.318306
7.34917 14.09090 5.83819 -0.498760 -0.811721 -0.027408
6.96352 15.45446 5.74999 -0.459680 0.513509 -0.582315
12.60445 1.13240 2.11508 -0.109843 -0.031051 -0.156985
10.92238 1.28988 1.53422 -0.699832 0.260701 0.243479
11.89990 16.89942 1.02607 -0.074344 -0.245669 -0.164183
13.04735 6.09350 3.99507 -3.702058 -0.355833 -2.569687
12.93000 6.73820 5.69653 -3.458952 0.776535 1.961934
11.48134 6.69403 4.66473 -1.008576 -0.611281 0.235693
14.08548 8.29503 9.95923 0.581139 -0.110440 -0.628841
12.93210 7.42971 10.97789 -0.518036 -0.502776 -0.375269
14.25933 6.55832 10.20210 0.483352 -0.526656 0.335191
13.43135 10.09115 12.40120 -1.219930 -0.398374 -0.996139
13.78959 8.54133 11.61149 0.252038 0.059358 0.962488
14.53044 9.99569 10.99799 -0.757871 -0.032881 -1.664468
2.25671 4.20192 14.46158 -0.553486 -0.261918 0.366643
2.90266 3.57776 16.01058 -0.018276 -0.009963 0.057248
1.25716 3.17445 15.51539 -0.778824 -0.066173 -0.174585
1.35831 7.62085 10.57245 -0.263780 -0.186644 0.122147
16.74231 8.36882 10.69605 -0.282428 -0.155442 0.020135
1.01200 9.08402 9.66269 -0.358513 -0.852405 0.473540
7.88379 5.14686 6.53952 -0.724645 -1.554517 -3.907379
7.71269 4.31253 8.14757 -0.674679 -3.169716 1.131159
9.38732 4.56591 7.42074 2.541441 -3.406068 -1.486813
5.68646 11.04821 16.42828 -0.444433 -2.109594 -0.639701
7.35677 10.35413 16.46382 0.272870 -1.706531 -0.659810
5.96752 9.32420 16.03330 -0.260474 -0.585742 -0.437339
8.72140 15.96778 1.80704 0.003967 -0.245654 -0.454194
8.65458 0.01926 3.21872 0.256202 -0.307312 -1.137770
8.23141 15.30722 3.37944 0.455976 -0.377937 -0.274629
9.02299 16.92508 4.68208 0.424086 -0.228610 0.781413
7.42621 16.14632 4.49794 0.050325 0.587807 0.679584
7.82662 0.05757 5.97551 0.146301 0.250541 0.291963
4.82984 6.31416 9.81435 -0.090766 -0.238544 0.394015
4.46272 7.90861 9.15160 -0.344893 -0.177307 0.073086
3.68045 7.35625 10.67798 0.024089 0.109657 0.078286
1.42818 2.09214 11.65537 0.370912 0.071673 -0.046698
1.57977 3.38450 12.84678 0.365827 -0.536241 -0.616242
0.26482 3.43849 11.62364 0.240475 -0.603092 -0.653416
6.56132 6.89761 14.02223 0.633258 -0.054319 -0.328794
7.40913 7.55750 12.54817 0.978099 -0.698265 0.516676
7.43117 5.84399 12.88696 0.158428 -0.768808 -0.172807
-----------------------------------------------------------------------------------
total drift: 0.038604 0.028063 -0.066599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.4202442165 eV
energy without entropy= -1799.3628933626 energy(sigma->0) = -1799.40112727
d Force = 0.3022468E-01[ 0.302E-01, 0.303E-01] d Energy = 0.3021226E-01 0.124E-04
d Force =-0.5631086E-01[-0.564E-01,-0.562E-01] d Ewald =-0.5631064E-01-0.217E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 85 -------------------------------------------
--------------------------------------------
Iteration 85( 1) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 85( 2) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 85( 3) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 85( 4) number of electron 1312.0000235 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.1753132 -503.7908521 -539.1507831 -5.7407833 -3.5536762 39.8210046
in kB -172.5692429 -164.2911220 -175.8223412 -1.8721256 -1.1588885 12.9860189
external PRESSURE = -170.8942354 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.97 kB
total pressure = -167.92 kB
Total+kin. -169.486 -161.377 -172.905 -2.100 -0.950 12.955
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12380 1.34312 16.78447 0.197526 -0.708001 0.039538
4.13859 1.63354 6.54844 -2.306713 -0.965287 -1.480739
1.38041 3.74864 1.97391 -1.223579 -0.292928 -0.741019
4.15904 4.05744 4.13760 0.819444 0.485179 1.257971
1.77554 1.76764 8.61509 0.003596 0.964722 0.076424
4.09158 1.03201 14.66331 -0.973676 -0.755336 -1.357768
2.40353 4.13166 10.64703 0.700132 0.841943 -1.550110
4.58087 3.98375 13.03523 0.251132 -0.085784 -0.448330
1.39584 5.48020 16.38502 -1.159574 1.127450 0.779032
4.99534 5.44623 6.84533 -2.420931 1.305496 -1.061122
0.97953 10.59731 2.66098 -0.662811 -0.144878 2.172698
3.99386 10.73310 3.83814 -1.115471 1.027353 -1.777770
2.63026 6.34567 8.69311 0.752528 -2.293606 -0.137365
3.99805 6.59537 15.27519 -0.743261 0.407358 0.549142
1.40079 9.62016 12.04634 1.093427 -0.691191 1.704034
4.21259 9.19480 13.33882 -0.223872 0.320468 -0.525704
1.24375 13.26381 0.27450 -0.171139 1.162600 -0.986522
4.00813 13.25931 5.88398 -1.354036 -0.478507 -0.243310
1.52766 15.85469 2.12694 -0.340047 0.239895 -0.135512
4.10643 16.17493 4.30106 -0.359294 0.046906 -0.367368
1.48725 12.63324 7.77723 -0.665465 -0.326546 -3.348960
3.62986 12.44579 15.00129 -1.496505 -0.753781 -1.313715
1.20445 16.34091 10.87249 -2.692594 2.429975 2.582979
3.83748 15.29328 12.83275 -0.690166 -0.096909 0.270052
6.88031 1.21188 16.74650 0.802445 -0.833956 0.211194
8.16563 2.78711 6.40833 1.677240 -4.952980 -1.649433
7.01185 3.81313 2.00509 -0.772486 0.396164 -1.101716
10.05973 4.15637 4.24827 0.547318 -0.124872 -0.437667
6.65164 1.48777 8.77209 1.002835 -1.287405 1.442162
9.64439 1.55829 14.56485 0.092893 0.149688 -0.414652
7.19017 3.98461 11.03373 0.134380 -0.609143 0.459541
9.97621 4.17287 12.52921 0.319896 0.327181 0.175754
6.73048 6.66245 0.02236 0.720027 -0.242600 0.584095
9.77695 6.67245 6.79584 2.016928 3.031481 -0.305400
6.05913 9.65035 1.45489 -2.266526 -1.641420 0.416171
10.02281 9.58442 5.20563 0.939268 -0.439650 0.547626
7.09478 6.38502 8.92349 -1.920759 1.698103 1.535553
8.99131 7.03170 14.35508 1.982755 -0.041939 0.723449
6.78076 9.00793 11.19349 2.229399 0.069771 0.571790
9.73920 10.00236 12.45777 0.174624 -0.313563 -0.563109
8.04808 13.04924 15.66549 2.365808 0.916816 -0.757050
10.01629 12.21488 6.75947 0.502459 -0.220734 2.997384
6.37939 16.55800 2.34525 -1.638914 0.364488 -1.293638
7.28009 1.58482 4.11647 -2.018681 0.129566 0.079259
7.09631 13.61729 7.76483 0.347440 -1.849643 1.873153
10.46315 13.16946 13.94218 0.143391 -0.209504 0.188707
6.57660 15.69252 10.38973 0.701852 -0.874004 -0.547496
9.59504 15.92212 12.30551 0.388371 -0.358263 -0.001271
12.48526 1.94901 16.78354 0.808087 1.023280 -1.356037
16.02324 1.43916 6.61821 0.307111 -0.072420 0.283544
12.97409 4.37087 2.17315 -0.663299 -0.482294 -1.644836
15.86384 3.83996 4.27233 1.259066 -0.254924 0.291803
13.43755 1.47256 8.95220 1.413815 0.187029 2.371140
15.24577 1.38201 14.76275 -0.677132 -0.584904 0.051517
12.79715 4.42124 10.67443 -0.615459 0.468617 -0.216471
14.98710 4.45854 13.25749 -2.436520 0.698360 0.179678
13.58661 7.26053 1.11434 0.699762 -0.909387 1.188975
15.95435 6.64666 5.90599 4.245280 0.600399 0.222454
12.95558 8.57681 4.05495 0.147255 4.332214 -2.307096
15.87217 9.80517 4.92746 0.677075 -0.352025 -0.930418
12.47334 7.05251 8.59853 -4.113141 2.331455 2.382311
15.51042 6.68264 15.65438 -0.383412 -0.356288 0.159992
12.18874 9.87458 10.27082 -2.347558 0.394274 -2.894653
16.31125 9.70969 14.27161 2.233613 -1.339381 2.321902
13.00891 13.74291 15.99246 1.339489 0.144278 -1.289727
15.55895 12.87193 6.47695 0.186491 0.599419 -0.075045
14.09922 14.92565 1.84312 0.366540 0.831575 -0.630621
16.05114 15.64115 4.31395 0.059141 -0.251379 -1.065088
12.71535 12.95770 8.67130 -0.768446 0.011982 0.407925
15.96253 12.85939 15.13296 0.199964 -0.350407 0.223843
12.74178 15.72467 10.85467 0.390212 0.527894 0.223990
15.55626 15.38871 12.82098 0.340590 -0.102265 -0.965978
0.33755 16.97263 1.02296 3.866766 0.449373 -0.132374
3.19244 2.99777 5.50948 3.810298 -1.088129 -0.590722
2.26546 2.50926 0.79998 -4.059852 -0.358155 0.849783
4.97422 5.58262 4.98489 -1.454324 -2.716224 2.031600
5.56651 2.98071 3.19315 -1.221435 7.220200 -0.505459
2.81692 0.57610 7.54454 0.184413 4.118693 0.353050
0.40324 2.60136 7.47221 0.042177 -3.908059 0.574164
0.92045 1.10341 10.22150 2.045532 -2.533629 -2.781344
3.98506 2.09320 12.97761 1.350614 1.942789 3.172677
3.04312 3.05585 9.23487 -3.844409 -0.946492 1.412924
4.06599 4.68227 14.77922 3.098304 3.343943 -3.369380
6.49744 4.10849 12.84571 -2.877389 -0.748034 -3.222662
3.80857 4.98125 11.62489 -0.760708 -3.914864 1.417255
2.18797 0.49842 15.28830 1.348516 2.523914 1.927530
16.53560 2.37372 15.99288 0.203405 -3.963407 -0.853203
0.42017 4.96758 0.90847 3.905441 -1.193122 -0.717112
4.82021 12.46866 4.30118 -3.019063 -1.150286 2.253126
4.25021 10.17001 1.98680 3.632334 0.767357 2.683915
2.09082 10.81396 4.20968 1.886365 -0.926604 -3.865153
3.25182 5.10723 7.45323 2.514329 3.294095 0.847919
1.46296 5.48581 9.85541 3.731798 -1.028474 -0.729896
3.09815 7.77870 14.06726 4.662611 -0.001418 1.145914
4.72131 10.70929 14.65325 -3.475066 -0.073677 -2.354993
5.84084 8.26115 12.70062 -3.428298 4.820830 -1.985096
3.28438 9.88866 11.90740 -1.483161 -2.105642 3.570651
2.91067 6.55444 16.80395 -0.210750 -1.712093 -3.858241
0.31230 6.41701 15.15815 -1.772355 -0.552043 4.538694
3.33605 15.05477 5.61021 3.136574 -1.126868 -2.303675
2.44828 14.65382 0.89785 -3.898637 -0.234539 1.296599
5.14212 0.53438 5.29159 -4.356245 -0.993730 1.261456
5.27871 15.27856 3.15334 -0.457664 3.850268 1.074149
2.75258 0.01813 3.15981 0.393197 -3.868603 0.272544
2.36278 12.28175 6.13142 1.973616 2.995664 2.805448
16.84167 13.65004 7.62879 1.064927 -3.325659 -1.814855
3.09651 13.44820 13.37562 2.175849 1.396329 1.671265
4.92176 16.27701 14.17875 -3.702836 1.323939 -1.790426
4.85975 14.87207 11.13853 0.990295 2.163126 1.783786
2.21493 16.42476 12.54256 1.336319 -2.327045 -2.585059
2.05521 11.95444 16.04050 2.228494 3.626137 0.387177
16.70231 14.04079 16.42633 1.626648 -3.948224 -1.215004
6.17120 16.62897 0.52337 1.187277 3.168595 1.968114
9.56660 2.59752 5.25765 -0.744077 2.935846 4.383155
7.90469 2.31189 1.09868 -5.085967 0.378291 -4.288378
10.91093 5.49899 5.58137 -3.830151 -0.967223 0.433772
11.54454 3.33315 3.09710 0.824652 3.606745 0.253871
8.43294 4.95511 3.12119 0.232108 0.177139 0.266985
8.18364 1.43239 7.68943 -3.153762 2.431495 0.096394
5.29495 2.54918 7.90754 -2.186252 -10.131040 3.105125
5.98179 16.75856 8.91120 2.396885 1.393268 2.473135
8.83176 2.86842 13.42576 4.028614 -0.023451 0.465766
7.18116 2.09257 10.55948 -1.143136 2.865446 -2.596193
10.41298 5.74930 13.71946 -2.988383 -0.734041 -1.072415
11.67029 3.31727 11.87509 -1.208892 3.756420 -0.899282
8.97423 4.70906 11.01935 -2.117074 -2.606875 2.866349
8.15404 0.51933 15.38294 0.557374 3.926568 0.891449
6.13583 4.84167 0.50458 2.489789 2.208012 1.330281
8.95946 7.96668 5.66799 3.747377 0.322793 1.357542
6.46147 7.75590 1.65145 -0.208825 1.229591 -3.395353
10.80294 10.47141 6.67533 -2.686292 1.686064 -2.228622
11.26701 9.37711 3.69243 1.123343 -1.139307 3.802357
8.48372 5.58323 7.81522 1.855453 15.417632 7.726598
5.79276 7.00984 7.71997 1.591344 -3.637676 0.029418
6.14497 4.99806 9.86846 4.199974 -0.083048 1.208153
9.69483 8.95184 14.20801 -0.920496 -1.374453 -2.557600
7.89426 7.69853 10.21289 -3.547776 -0.163142 -0.663079
10.88871 11.70069 12.64638 -2.836455 -0.321101 2.361408
10.59974 9.00723 11.05408 0.993136 3.912063 1.714810
7.91928 10.46509 11.86410 1.471822 -3.939783 -0.078235
8.62714 6.65707 16.34111 -2.941567 0.818822 -1.838712
5.69605 7.36059 15.60898 -2.100228 -3.085665 2.233051
6.70946 2.66697 5.42775 4.273396 -2.608059 -1.719696
5.95413 1.15713 3.01216 3.054801 -6.419868 -0.763992
8.21543 12.02597 7.52188 1.080170 3.278953 -0.818185
5.12563 13.11487 7.61359 1.535798 0.609078 -2.600768
9.08495 14.32652 13.26519 4.338071 1.389638 -1.132374
7.57181 14.23510 9.60765 -3.135918 1.654243 -1.714497
10.64611 0.23869 13.46237 -4.024479 0.185851 0.020663
10.75528 15.37569 10.79148 1.592844 1.726994 3.107497
7.80125 16.73425 11.66736 0.801444 -3.546382 -1.236182
9.77320 12.42992 15.47112 -2.073787 2.128713 -3.023746
14.91216 2.59473 5.48918 3.800999 0.312331 -0.268315
13.57743 3.44090 0.49758 -3.140204 -0.822433 1.855276
16.95329 5.11072 5.28431 -3.623111 -0.024422 -0.957073
0.10444 2.79681 3.13762 -0.199435 3.899678 -0.001701
14.55311 4.96379 3.27937 -0.710309 -4.015302 -1.060154
14.97028 0.54399 8.06955 -0.815339 3.723148 -1.422012
13.04310 0.66350 10.66513 0.501832 -2.354151 -2.965687
14.62083 2.52220 13.26338 2.068856 1.727649 2.963301
13.77872 3.38747 9.23781 -2.196495 -1.820796 2.375661
14.32568 5.37138 14.80560 3.295844 0.842521 -1.152223
14.17093 5.35170 11.70670 -1.133911 -4.217052 1.333993
13.60023 0.73724 15.68660 1.422769 3.938567 0.052382
10.82534 2.62735 15.85968 0.697673 -3.238111 -1.175664
12.24318 6.00267 1.66221 4.146768 -0.854534 0.519411
16.88585 8.34434 5.74016 -4.043802 0.335065 -1.713776
14.02581 8.51820 2.48089 -3.280246 -2.530077 0.613097
16.58721 11.57080 5.45197 -3.721926 -0.972266 1.443690
16.25813 9.74088 3.08961 2.533659 1.892616 3.239723
13.95710 9.60889 5.33336 1.523465 -1.441370 -3.247759
10.73447 7.61760 8.16398 -0.464760 -3.556077 -3.677852
11.62375 5.77700 9.82062 3.130112 -2.687737 -0.023006
15.02143 8.54038 15.24360 4.069519 -1.116929 -1.499717
12.60511 9.01800 8.59025 -0.825892 0.897930 3.126990
16.92696 11.19839 15.33972 -3.839854 0.302188 -2.407704
0.84439 8.80259 13.65573 -2.187696 3.272567 -1.355990
15.21211 6.41582 0.52079 -2.745324 2.507011 -2.286184
14.83868 14.34205 5.32049 3.523129 -0.596517 0.617166
13.96689 15.20342 16.91720 -1.541304 -2.769849 1.301399
16.95627 0.05517 5.49099 -3.512502 0.032546 0.078808
0.48651 14.73818 3.40451 -0.421026 4.113041 -0.510412
14.99921 16.36100 2.84028 0.296787 -3.476104 1.008114
14.04757 11.93214 7.52271 0.578544 3.689279 0.088216
11.17306 13.55019 7.62174 0.751647 -3.933546 0.213157
11.94969 11.85474 10.14982 2.158100 -1.213935 -3.090752
16.20250 13.57758 13.32731 -1.770982 2.197956 2.842948
13.63600 14.61732 9.42319 -3.524355 -1.050159 1.181852
16.27354 16.78509 14.08826 -3.393734 0.458313 -1.009520
16.34953 15.64562 11.05689 1.875542 0.702447 3.555229
13.54020 15.31882 12.64222 2.482557 0.960919 -3.220158
14.17187 12.38987 15.48083 1.826640 3.638977 0.000643
12.03185 14.28463 14.40017 -1.332896 -3.106088 2.037657
2.77754 4.86872 2.92093 -0.156892 -2.573267 0.388420
0.64529 12.32700 1.86320 0.564910 0.720165 -0.167537
5.25481 2.11967 15.97921 0.433239 -2.317925 -0.370639
6.01987 3.94787 7.17399 -2.723651 5.360611 -0.398831
0.60607 11.31064 11.92919 3.614924 0.275470 -0.472482
4.67467 13.56020 16.06856 -0.178261 -0.244549 -0.004376
2.13707 15.33469 9.62120 -1.809766 5.239426 1.185634
8.74644 10.80155 4.57736 0.718246 -3.589224 1.265405
8.65201 2.41864 3.15001 -0.770878 -3.083216 -0.239513
7.56126 14.93426 6.50027 1.756127 -2.049621 1.010934
11.90980 0.96087 1.27541 0.996630 0.033820 -0.612097
12.56482 6.83569 4.66285 -8.799124 5.350144 -3.016376
13.56209 7.36883 10.09271 1.143093 -1.034159 -0.672725
13.63978 9.58328 11.43187 -3.156275 0.714457 0.232217
2.01910 3.93569 15.49694 -0.701619 0.894349 0.214905
0.81011 8.56605 10.60659 0.847247 -0.061820 1.297779
8.29933 4.36768 7.21971 2.869804 -3.456031 -1.304783
6.30756 10.14197 16.65764 -2.446232 -3.683508 -1.220254
8.18229 16.17717 2.73233 -0.187629 -1.071444 -3.108306
7.96880 0.00459 4.90331 -0.963172 2.042637 1.950140
4.05837 7.05709 9.69539 -1.650498 -0.234668 -0.208462
1.30002 3.16511 11.80515 2.015492 -0.954387 -0.914130
7.42378 6.80625 13.34743 1.827105 -0.046284 1.165457
4.86481 9.23858 5.08325 -1.352025 -0.168086 1.010989
2.02980 9.37181 1.26951 -1.686437 -1.683778 0.539141
15.50929 6.31437 7.96732 0.319911 -0.936038 0.410511
1.59242 7.89385 7.67040 -0.886703 -1.211494 -0.318426
1.01979 10.76948 8.69717 -0.785174 0.844959 -0.933453
2.84189 13.68878 9.03263 2.836020 -6.807872 -3.201612
7.43295 10.75252 2.64643 -1.636435 -1.568312 -2.960873
7.04460 11.96804 0.19131 2.526286 5.354639 2.170034
9.76721 12.84049 4.73375 4.280669 5.929487 0.662308
8.09561 15.12555 16.16754 1.388878 -0.914696 0.602501
15.14330 13.10805 2.19369 0.536877 0.533963 -0.886738
5.33186 9.80899 9.85051 -0.286697 1.052657 0.741195
7.00851 12.79249 13.81779 -0.806637 -2.003901 -0.271751
12.11995 14.73009 2.61032 -0.653990 2.161426 0.786328
11.72532 1.30246 7.69680 0.743667 0.079660 -1.247383
0.10110 4.74302 13.15658 -3.127180 1.673801 1.751396
14.17513 6.67835 4.84191 13.817683 -0.683277 1.511845
15.29813 10.50425 12.57961 -0.072649 0.791055 4.382911
12.78507 8.35843 16.47313 0.629166 0.548338 -0.023590
11.62175 12.89783 0.35575 0.232237 0.231008 0.542780
3.28781 5.42749 2.15126 0.533475 0.178385 -0.644260
1.69171 12.45910 2.12081 1.553851 -0.595606 -0.248497
4.61905 2.41453 16.82555 -0.084037 -0.171778 0.100051
2.22493 5.59513 3.50205 -0.424957 0.238364 0.582325
0.23534 11.67345 1.10798 0.164639 -1.220641 -1.295821
5.57754 3.01789 15.46319 0.161739 0.279234 -0.273668
6.10153 8.98270 4.66793 0.452485 0.306804 -0.627269
2.28530 10.09363 0.17446 -0.261169 0.890488 -0.091115
15.01457 7.45573 8.51619 0.474503 0.280048 -0.830752
2.43815 8.88784 7.40465 0.869815 -0.143221 0.072101
2.00864 10.46304 9.57534 0.408022 1.004497 -0.479060
3.97776 12.98161 9.14428 1.027630 -1.602253 -0.636569
6.92820 11.98939 2.88204 -0.516047 -0.203559 0.090612
7.27790 12.53654 1.35708 1.140309 2.592105 0.385891
8.50904 13.23742 4.53627 -0.269411 -0.049439 0.334512
6.99296 15.71093 15.68706 -0.356902 -0.828115 -0.442350
14.42785 12.31343 2.96553 -1.138193 0.025541 0.528665
5.89768 10.03957 8.65623 0.907605 -0.127368 -0.018809
6.89678 13.94580 13.16146 0.293629 0.667140 0.390055
11.94377 13.48618 3.05440 0.655296 -0.409646 -0.054538
10.64452 1.05254 8.43598 -0.007560 -0.100339 0.905922
0.35308 5.83981 12.43244 -0.564316 0.400714 -0.232828
13.52382 5.52897 5.10416 3.856493 -2.710932 2.066883
16.00432 10.25682 11.49230 0.549393 -0.576258 0.144480
11.48570 8.11938 16.36778 -0.825896 -0.654597 0.601273
11.72084 11.56322 0.28514 0.408463 -0.356307 -0.759410
6.98021 4.06655 6.74399 -2.209761 0.247505 -0.733623
6.06165 3.77359 8.24626 1.034021 2.374979 0.868816
5.54959 3.09186 6.67667 -0.000593 1.938988 -2.743323
16.94466 11.44841 12.74062 0.120354 1.034896 0.746156
1.38196 12.07496 11.97928 0.412201 0.359133 -0.061375
0.07498 11.40972 11.00039 -0.153571 0.424328 -0.622996
5.73062 13.50988 15.74915 -0.801772 0.260561 0.018377
4.31161 14.59513 16.01522 -0.140842 -0.048030 -0.118049
4.61007 13.22056 0.10950 -0.078976 0.055759 0.035453
1.48467 14.58232 9.19292 -2.559414 1.344464 0.553488
2.51153 15.99773 8.83304 0.053912 0.321357 -0.036796
2.98228 14.86801 10.12959 0.282285 2.027548 2.251912
7.85644 10.27799 4.26050 -0.193783 -1.113121 1.398680
8.48018 11.48176 5.35414 -1.198742 -0.849432 0.781606
9.16322 11.38732 3.74476 -0.342151 -1.534027 -0.104744
9.56494 2.40223 3.75106 -0.006440 -0.762588 -0.974184
8.81259 1.87004 2.21617 0.754138 -0.112693 0.575386
8.39611 3.45456 2.97470 0.937315 0.115160 0.217291
6.92902 15.51350 7.13950 -1.341708 0.573121 1.322478
7.34921 14.09066 5.83827 -0.497973 -0.809219 -0.026188
6.96345 15.45445 5.74990 -0.458235 0.510994 -0.580283
12.60467 1.13238 2.11511 -0.113288 -0.031631 -0.160139
10.92261 1.29005 1.53399 -0.705599 0.262061 0.246124
11.89991 16.89941 1.02602 -0.074805 -0.244733 -0.163986
13.04729 6.09328 3.99491 -3.701914 -0.352795 -2.564470
12.92975 6.73844 5.69668 -3.456805 0.775201 1.956897
11.48115 6.69402 4.66488 -1.007571 -0.611020 0.235622
14.08537 8.29483 9.95930 0.584821 -0.103486 -0.629756
12.93196 7.42973 10.97786 -0.517444 -0.502295 -0.375701
14.25911 6.55832 10.20222 0.487017 -0.530544 0.335275
13.43112 10.09123 12.40136 -1.217155 -0.401830 -1.003550
13.78984 8.54159 11.61163 0.252055 0.050776 0.963045
14.53023 9.99568 10.99804 -0.752330 -0.029343 -1.666066
2.25663 4.20209 14.46152 -0.552938 -0.262526 0.367153
2.90254 3.57787 16.01066 -0.015582 -0.011113 0.057476
1.25724 3.17450 15.51534 -0.781517 -0.068891 -0.174704
1.35842 7.62090 10.57207 -0.264887 -0.185807 0.124083
16.74228 8.36869 10.69594 -0.282350 -0.155426 0.020159
1.01208 9.08392 9.66264 -0.359439 -0.851370 0.474876
7.88355 5.14678 6.53918 -0.720052 -1.557395 -3.899701
7.71255 4.31199 8.14755 -0.669909 -3.164894 1.127801
9.38785 4.56582 7.42050 2.528869 -3.403324 -1.487041
5.68606 11.04819 16.42803 -0.437141 -2.115219 -0.636784
7.35675 10.35407 16.46360 0.271721 -1.706223 -0.659733
5.96739 9.32402 16.03358 -0.260639 -0.586489 -0.438070
8.72147 15.96785 1.80706 0.003299 -0.245898 -0.454492
8.65478 0.01916 3.21861 0.256528 -0.304333 -1.134908
8.23136 15.30729 3.37935 0.456105 -0.379591 -0.273285
9.02290 16.92502 4.68231 0.428097 -0.229463 0.779636
7.42604 16.14630 4.49790 0.051554 0.588746 0.680188
7.82650 0.05754 5.97547 0.145765 0.250385 0.295149
4.82982 6.31425 9.81437 -0.087577 -0.242090 0.394557
4.46269 7.90841 9.15136 -0.344884 -0.176370 0.074521
3.68036 7.35613 10.67804 0.025042 0.110433 0.077139
1.42813 2.09211 11.65553 0.370701 0.072666 -0.048058
1.58016 3.38426 12.84680 0.363359 -0.534604 -0.618522
0.26498 3.43863 11.62362 0.238996 -0.602763 -0.652880
6.56133 6.89764 14.02249 0.634723 -0.053584 -0.332144
7.40950 7.55721 12.54785 0.975813 -0.698585 0.519195
7.43109 5.84416 12.88707 0.158345 -0.778260 -0.176047
-----------------------------------------------------------------------------------
total drift: 0.035651 0.027185 -0.064069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.4508088860 eV
energy without entropy= -1799.3927031973 energy(sigma->0) = -1799.43144032
d Force = 0.3057476E-01[ 0.305E-01, 0.306E-01] d Energy = 0.3056467E-01 0.101E-04
d Force =-0.5557944E-01[-0.557E-01,-0.555E-01] d Ewald =-0.5557967E-01 0.234E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 86 -------------------------------------------
--------------------------------------------
Iteration 86( 1) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 86( 2) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 86( 3) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 86( 4) number of electron 1312.0000235 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.1934506 -503.7939082 -539.1846623 -5.7286776 -3.5591611 39.7731951
in kB -172.5751577 -164.2921186 -175.8333895 -1.8681778 -1.1606772 12.9704278
external PRESSURE = -170.9002219 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.98 kB
total pressure = -167.92 kB
Total+kin. -169.486 -161.369 -172.912 -2.098 -0.951 12.941
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12382 1.34305 16.78449 0.197374 -0.706687 0.039005
4.13856 1.63353 6.54846 -2.304707 -0.964607 -1.480051
1.38037 3.74861 1.97391 -1.223001 -0.292853 -0.740687
4.15902 4.05744 4.13756 0.820503 0.485224 1.258332
1.77554 1.76765 8.61514 0.003025 0.964152 0.077019
4.09153 1.03200 14.66332 -0.973119 -0.755366 -1.357270
2.40354 4.13161 10.64703 0.701188 0.843286 -1.551022
4.58081 3.98376 13.03518 0.251937 -0.085700 -0.447610
1.39585 5.48019 16.38506 -1.159689 1.126939 0.778039
4.99537 5.44620 6.84529 -2.421742 1.307318 -1.061588
0.97952 10.59733 2.66097 -0.662097 -0.144736 2.173623
3.99388 10.73311 3.83815 -1.116259 1.027274 -1.778382
2.63029 6.34572 8.69312 0.752732 -2.295097 -0.137349
3.99806 6.59539 15.27519 -0.743691 0.406264 0.548836
1.40073 9.62013 12.04630 1.094602 -0.690483 1.704696
4.21260 9.19476 13.33885 -0.224093 0.320657 -0.527105
1.24372 13.26380 0.27449 -0.169921 1.161838 -0.985110
4.00817 13.25930 5.88395 -1.354075 -0.478930 -0.243085
1.52763 15.85469 2.12691 -0.338535 0.239984 -0.135992
4.10636 16.17491 4.30105 -0.358156 0.046828 -0.367752
1.48727 12.63324 7.77719 -0.662415 -0.326389 -3.347052
3.62991 12.44582 15.00130 -1.497802 -0.754994 -1.314682
1.20448 16.34090 10.87248 -2.692715 2.430927 2.580530
3.83743 15.29333 12.83278 -0.689820 -0.097056 0.269925
6.88025 1.21189 16.74651 0.803168 -0.834203 0.210782
8.16563 2.78709 6.40829 1.678352 -4.951905 -1.647113
7.01185 3.81310 2.00506 -0.770340 0.394597 -1.100853
10.05969 4.15637 4.24825 0.547562 -0.125083 -0.437528
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1.01216 9.08383 9.66259 -0.360386 -0.850332 0.476196
7.88332 5.14669 6.53883 -0.715569 -1.560149 -3.891916
7.71242 4.31145 8.14754 -0.664982 -3.159996 1.124292
9.38839 4.56572 7.42026 2.516187 -3.400599 -1.487223
5.68566 11.04818 16.42778 -0.430230 -2.120699 -0.633755
7.35673 10.35401 16.46339 0.271482 -1.705765 -0.659649
5.96727 9.32383 16.03386 -0.260569 -0.587204 -0.439245
8.72154 15.96792 1.80708 0.002628 -0.246127 -0.454771
8.65498 0.01906 3.21849 0.256844 -0.301333 -1.132051
8.23132 15.30737 3.37927 0.456232 -0.381279 -0.271897
9.02281 16.92496 4.68253 0.431897 -0.230337 0.777831
7.42587 16.14627 4.49786 0.052768 0.589645 0.680764
7.82637 0.05752 5.97543 0.145232 0.250201 0.298262
4.82980 6.31434 9.81440 -0.084385 -0.245637 0.395099
4.46266 7.90821 9.15111 -0.344825 -0.175397 0.075962
3.68026 7.35601 10.67810 0.026028 0.111212 0.076021
1.42808 2.09207 11.65569 0.370318 0.074028 -0.049314
1.58055 3.38402 12.84682 0.360945 -0.532908 -0.620883
0.26515 3.43878 11.62360 0.237097 -0.602264 -0.652367
6.56134 6.89767 14.02275 0.636086 -0.052848 -0.335448
7.40988 7.55692 12.54752 0.973537 -0.698784 0.521674
7.43101 5.84434 12.88719 0.158295 -0.787781 -0.179263
-----------------------------------------------------------------------------------
total drift: 0.035920 0.023307 -0.062973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.4817596303 eV
energy without entropy= -1799.4233842660 energy(sigma->0) = -1799.46230118
d Force = 0.3092491E-01[ 0.309E-01, 0.310E-01] d Energy = 0.3095074E-01-0.258E-04
d Force =-0.5485081E-01[-0.549E-01,-0.548E-01] d Ewald =-0.5485121E-01 0.398E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 87 -------------------------------------------
--------------------------------------------
Iteration 87( 1) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 87( 2) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 87( 3) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 87( 4) number of electron 1312.0000234 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.2126426 -503.8128456 -539.2059798 -5.7166453 -3.5610656 39.7517380
in kB -172.5814164 -164.2982943 -175.8403414 -1.8642539 -1.1612983 12.9634304
external PRESSURE = -170.9066840 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.98 kB
total pressure = -167.92 kB
Total+kin. -169.486 -161.366 -172.914 -2.096 -0.950 12.935
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12383 1.34299 16.78450 0.196882 -0.705712 0.038703
4.13852 1.63353 6.54847 -2.302975 -0.963752 -1.479101
1.38033 3.74858 1.97391 -1.222368 -0.292710 -0.739971
4.15900 4.05745 4.13753 0.821987 0.484913 1.258564
1.77554 1.76765 8.61519 0.003038 0.964040 0.076467
4.09149 1.03199 14.66333 -0.972527 -0.755354 -1.357076
2.40354 4.13156 10.64702 0.702191 0.845061 -1.552382
4.58074 3.98378 13.03513 0.252613 -0.085345 -0.447173
1.39587 5.48018 16.38510 -1.159600 1.126491 0.776948
4.99539 5.44617 6.84525 -2.422846 1.309223 -1.061957
0.97951 10.59735 2.66097 -0.661838 -0.144438 2.174710
3.99390 10.73313 3.83816 -1.117078 1.027047 -1.778703
2.63031 6.34577 8.69313 0.752746 -2.296670 -0.137230
3.99808 6.59542 15.27518 -0.744258 0.405094 0.548209
1.40068 9.62010 12.04626 1.096223 -0.690243 1.705147
4.21261 9.19473 13.33889 -0.224181 0.320982 -0.528936
1.24369 13.26378 0.27447 -0.169972 1.161995 -0.985169
4.00820 13.25929 5.88393 -1.354330 -0.478935 -0.242938
1.52760 15.85469 2.12688 -0.338296 0.239549 -0.135530
4.10628 16.17489 4.30104 -0.357472 0.046966 -0.368066
1.48730 12.63324 7.77715 -0.665403 -0.325734 -3.346923
3.62996 12.44585 15.00130 -1.498769 -0.756278 -1.315838
1.20451 16.34089 10.87248 -2.694462 2.431138 2.582828
3.83737 15.29339 12.83281 -0.689252 -0.097600 0.269752
6.88020 1.21190 16.74653 0.804257 -0.834749 0.210448
8.16562 2.78707 6.40825 1.679397 -4.950985 -1.645397
7.01185 3.81308 2.00504 -0.768723 0.393836 -1.099768
10.05965 4.15637 4.24823 0.548444 -0.124471 -0.437486
6.65153 1.48775 8.77218 1.002129 -1.284988 1.439109
9.64433 1.55836 14.56484 0.092289 0.149426 -0.412970
7.19015 3.98463 11.03375 0.134088 -0.609383 0.459965
9.97629 4.17286 12.52918 0.319067 0.327622 0.176835
6.73048 6.66246 0.02237 0.719379 -0.243470 0.584456
9.77693 6.67253 6.79583 2.012569 3.027368 -0.303663
6.05909 9.65032 1.45495 -2.264879 -1.638797 0.415110
10.02277 9.58441 5.20574 0.939575 -0.438657 0.547917
7.09479 6.38503 8.92362 -1.919641 1.694531 1.531704
8.99121 7.03167 14.35514 1.984269 -0.043465 0.722932
6.78076 9.00790 11.19346 2.227400 0.070847 0.572656
9.73925 10.00228 12.45767 0.172391 -0.314726 -0.564033
8.04808 13.04923 15.66559 2.362906 0.920741 -0.756692
10.01628 12.21492 6.75965 0.501016 -0.220963 2.994097
6.37935 16.55799 2.34526 -1.637352 0.365238 -1.294352
7.28013 1.58486 4.11649 -2.017444 0.125351 0.078266
7.09626 13.61717 7.76485 0.347855 -1.849561 1.872042
10.46321 13.16954 13.94207 0.139273 -0.210770 0.186319
6.57666 15.69261 10.38971 0.702308 -0.874894 -0.546240
9.59498 15.92205 12.30555 0.389287 -0.355927 -0.001560
12.48526 1.94901 16.78349 0.808300 1.024021 -1.357124
16.02331 1.43912 6.61816 0.306828 -0.072121 0.283792
12.97403 4.37083 2.17311 -0.663331 -0.483061 -1.644616
15.86382 3.83995 4.27237 1.259426 -0.254865 0.291602
13.43759 1.47252 8.95213 1.413362 0.187008 2.371533
15.24577 1.38199 14.76267 -0.677871 -0.582935 0.051809
12.79715 4.42134 10.67442 -0.616690 0.468360 -0.216562
14.98707 4.45849 13.25750 -2.434980 0.698271 0.180907
13.58673 7.26058 1.11438 0.699702 -0.910941 1.191018
15.95440 6.64676 5.90604 4.245504 0.600947 0.223762
12.95561 8.57687 4.05508 0.145880 4.328542 -2.308032
15.87226 9.80509 4.92750 0.675804 -0.351334 -0.931738
12.47322 7.05259 8.59849 -4.110341 2.332103 2.383671
15.51046 6.68266 15.65432 -0.382723 -0.357182 0.160152
12.18874 9.87461 10.27079 -2.346679 0.393694 -2.894746
16.31133 9.70967 14.27155 2.233010 -1.339508 2.320144
13.00892 13.74288 15.99242 1.343364 0.147287 -1.293562
15.55897 12.87187 6.47693 0.187114 0.598924 -0.073197
14.09929 14.92562 1.84307 0.369100 0.832864 -0.629245
16.05118 15.64112 4.31404 0.060919 -0.252655 -1.063862
12.71527 12.95772 8.67137 -0.767257 0.011626 0.406960
15.96246 12.85936 15.13293 0.206444 -0.350558 0.223369
12.74182 15.72464 10.85466 0.389982 0.527474 0.223884
15.55627 15.38872 12.82100 0.340943 -0.100134 -0.967692
0.33754 16.97263 1.02304 3.866928 0.448528 -0.132581
3.19251 2.99788 5.50954 3.809468 -1.088979 -0.590714
2.26534 2.50924 0.79987 -4.059312 -0.359136 0.849701
4.97421 5.58246 4.98491 -1.454775 -2.715138 2.029896
5.56638 2.98079 3.19324 -1.221724 7.216675 -0.504604
2.81695 0.57611 7.54451 0.184563 4.119095 0.352831
0.40325 2.60124 7.47234 0.042267 -3.907567 0.573649
0.92037 1.10336 10.22150 2.046081 -2.532477 -2.781304
3.98507 2.09318 12.97764 1.349869 1.943145 3.172117
3.04311 3.05583 9.23492 -3.844353 -0.946525 1.412467
4.06598 4.68247 14.77922 3.097500 3.343660 -3.368798
6.49735 4.10849 12.84568 -2.877258 -0.747822 -3.222931
3.80848 4.98128 11.62496 -0.760343 -3.915408 1.416797
2.18802 0.49837 15.28823 1.348794 2.523709 1.927600
16.53576 2.37371 15.99280 0.203306 -3.964081 -0.852622
0.42024 4.96759 0.90850 3.904847 -1.193390 -0.716573
4.82018 12.46875 4.30127 -3.018970 -1.149895 2.253784
4.25011 10.17011 1.98689 3.633272 0.767007 2.683913
2.09084 10.81399 4.20964 1.886540 -0.926567 -3.863998
3.25178 5.10729 7.45321 2.514789 3.293733 0.847860
1.46298 5.48585 9.85546 3.731626 -1.029349 -0.729865
3.09821 7.77876 14.06722 4.662886 -0.001308 1.146251
4.72135 10.70940 14.65335 -3.475281 -0.072434 -2.354743
5.84076 8.26131 12.70047 -3.424429 4.817110 -1.982923
3.28439 9.88870 11.90738 -1.483962 -2.106457 3.570831
2.91064 6.55434 16.80384 -0.210206 -1.711204 -3.857073
0.31234 6.41701 15.15831 -1.772924 -0.551515 4.537810
3.33613 15.05488 5.61020 3.135836 -1.126574 -2.304272
2.44835 14.65367 0.89787 -3.899669 -0.232985 1.296164
5.14204 0.53455 5.29158 -4.356570 -0.993300 1.262190
5.27875 15.27861 3.15325 -0.458196 3.849891 1.074499
2.75263 0.01801 3.15964 0.391913 -3.868170 0.273247
2.36271 12.28178 6.13146 1.974321 2.995589 2.804679
16.84162 13.64996 7.62879 1.064051 -3.325006 -1.815985
3.09649 13.44827 13.37562 2.176010 1.397051 1.670950
4.92180 16.27715 14.17866 -3.704117 1.323283 -1.790349
4.85981 14.87206 11.13865 0.989771 2.163629 1.783502
2.21490 16.42472 12.54248 1.336879 -2.326887 -2.584213
2.05525 11.95441 16.04055 2.227682 3.626665 0.387247
16.70239 14.04073 16.42633 1.623747 -3.947695 -1.216151
6.17122 16.62907 0.52326 1.186931 3.168161 1.968510
9.56650 2.59751 5.25781 -0.743490 2.935372 4.379776
7.90469 2.31194 1.09856 -5.086013 0.379045 -4.285965
10.91090 5.49899 5.58125 -3.829954 -0.967570 0.433691
11.54452 3.33315 3.09707 0.824683 3.606572 0.253727
8.43297 4.95510 3.12126 0.232845 0.176553 0.267663
8.18369 1.43248 7.68958 -3.154192 2.431232 0.095644
5.29498 2.54905 7.90758 -2.182980 -10.131168 3.102348
5.98185 16.75880 8.91113 2.396352 1.391810 2.474369
8.83171 2.86848 13.42585 4.028929 -0.023857 0.464928
7.18112 2.09258 10.55950 -1.143681 2.865155 -2.596848
10.41300 5.74934 13.71945 -2.988314 -0.734198 -1.072733
11.67035 3.31730 11.87509 -1.208921 3.756397 -0.899833
8.97422 4.70899 11.01929 -2.117213 -2.606440 2.866332
8.15412 0.51940 15.38294 0.557277 3.925892 0.890736
6.13585 4.84163 0.50461 2.489556 2.208635 1.330066
8.95933 7.96659 5.66800 3.748466 0.322301 1.357985
6.46150 7.75595 1.65145 -0.208472 1.228679 -3.395048
10.80293 10.47144 6.67522 -2.685519 1.684597 -2.227840
11.26698 9.37711 3.69230 1.123411 -1.138692 3.801947
8.48356 5.58326 7.81530 1.847832 15.392264 7.717628
5.79273 7.00974 7.72001 1.591965 -3.636625 0.030079
6.14484 4.99810 9.86854 4.201206 -0.082811 1.207684
9.69482 8.95178 14.20810 -0.920262 -1.373876 -2.556581
7.89427 7.69857 10.21293 -3.547552 -0.164436 -0.663704
10.88881 11.70070 12.64641 -2.835596 -0.318866 2.362653
10.59969 9.00726 11.05402 0.993108 3.912176 1.715457
7.91925 10.46503 11.86398 1.472629 -3.939518 -0.077517
8.62722 6.65701 16.34103 -2.941753 0.820201 -1.838542
5.69605 7.36053 15.60890 -2.100200 -3.085195 2.233939
6.70957 2.66700 5.42781 4.271827 -2.609142 -1.721752
5.95426 1.15694 3.01204 3.053372 -6.413873 -0.762269
8.21553 12.02580 7.52178 1.080166 3.279642 -0.817234
5.12559 13.11488 7.61356 1.536449 0.608730 -2.600936
9.08496 14.32670 13.26520 4.338549 1.387729 -1.131734
7.57182 14.23503 9.60783 -3.136229 1.655564 -1.714735
10.64611 0.23873 13.46229 -4.024539 0.184557 0.020173
10.75531 15.37558 10.79166 1.592497 1.727328 3.106853
7.80121 16.73419 11.66736 0.801250 -3.546429 -1.236756
9.77308 12.43001 15.47101 -2.069060 2.127569 -3.022184
14.91230 2.59466 5.48915 3.800453 0.311975 -0.267571
13.57739 3.44080 0.49749 -3.139849 -0.821415 1.855688
16.95329 5.11064 5.28436 -3.623747 -0.023535 -0.957074
0.10462 2.79671 3.13777 -0.199866 3.899722 -0.002991
14.55310 4.96363 3.27932 -0.710485 -4.014220 -1.059027
14.97027 0.54389 8.06945 -0.815247 3.723597 -1.421632
13.04307 0.66345 10.66507 0.502059 -2.354151 -2.965922
14.62087 2.52224 13.26358 2.068692 1.726886 2.962057
13.77858 3.38753 9.23766 -2.195287 -1.821536 2.375534
14.32579 5.37136 14.80568 3.295506 0.843233 -1.152546
14.17099 5.35176 11.70667 -1.134169 -4.217856 1.334061
13.60007 0.73742 15.68660 1.423844 3.936548 0.052080
10.82538 2.62731 15.85979 0.697965 -3.237860 -1.175799
12.24315 6.00272 1.66228 4.147091 -0.853852 0.518199
16.88579 8.34423 5.74017 -4.043128 0.335257 -1.713442
14.02572 8.51839 2.48096 -3.279217 -2.530169 0.611357
16.58710 11.57095 5.45195 -3.721366 -0.972567 1.444058
16.25806 9.74090 3.08970 2.533209 1.892259 3.240110
13.95715 9.60877 5.33340 1.522764 -1.441456 -3.247541
10.73439 7.61757 8.16401 -0.464694 -3.555703 -3.677463
11.62377 5.77689 9.82062 3.130120 -2.687576 -0.022610
15.02154 8.54042 15.24362 4.069129 -1.116778 -1.499740
12.60512 9.01801 8.59022 -0.825659 0.896309 3.127493
16.92688 11.19842 15.33975 -3.840673 0.303350 -2.407595
0.84445 8.80257 13.65568 -2.188426 3.272780 -1.355679
15.21200 6.41583 0.52069 -2.745287 2.507505 -2.284922
14.83869 14.34198 5.32048 3.523033 -0.594969 0.615574
13.96686 15.20337 16.91742 -1.542287 -2.770500 1.300412
16.95625 0.05519 5.49098 -3.512568 0.032268 0.078606
0.48650 14.73830 3.40459 -0.422162 4.112488 -0.510181
14.99927 16.36085 2.84021 0.294195 -3.476317 1.006752
14.04746 11.93223 7.52275 0.578614 3.688709 0.088191
11.17305 13.55014 7.62169 0.751179 -3.933473 0.214089
11.94986 11.85482 10.14992 2.157340 -1.214401 -3.090824
16.20252 13.57767 13.32739 -1.772353 2.197091 2.843471
13.63588 14.61729 9.42312 -3.524335 -1.049507 1.182834
16.27344 16.78514 14.08813 -3.393661 0.457436 -1.008974
16.34947 15.64576 11.05686 1.875046 0.701401 3.556496
13.54020 15.31894 12.64211 2.482399 0.960108 -3.219621
14.17184 12.38989 15.48087 1.822360 3.639731 0.002077
12.03178 14.28463 14.40017 -1.331040 -3.107120 2.040916
2.77765 4.86867 2.92098 -0.159834 -2.577081 0.387376
0.64552 12.32705 1.86320 0.562623 0.720459 -0.167377
5.25484 2.11959 15.97922 0.426896 -2.317815 -0.364054
6.01992 3.94816 7.17387 -2.730350 5.351964 -0.401100
0.60620 11.31067 11.92919 3.633459 0.273107 -0.483321
4.67458 13.56018 16.06839 -0.169680 -0.237065 0.000205
2.13704 15.33482 9.62125 -1.799317 5.239590 1.184461
8.74652 10.80140 4.57745 0.724188 -3.595090 1.248169
8.65208 2.41851 3.14987 -0.765629 -3.084705 -0.238911
7.56128 14.93417 6.50022 1.758500 -2.057296 0.996689
11.90987 0.96089 1.27539 1.014623 0.029772 -0.610361
12.56457 6.83556 4.66276 -8.777609 5.341728 -3.012231
13.56211 7.36879 10.09283 1.124550 -1.038249 -0.671883
13.63977 9.58322 11.43181 -3.170728 0.730960 0.246756
2.01909 3.93564 15.49679 -0.701649 0.903870 0.214534
0.81001 8.56606 10.60665 0.850877 -0.064857 1.290181
8.29945 4.36765 7.21973 2.880192 -3.436375 -1.301017
6.30762 10.14183 16.65762 -2.456710 -3.668747 -1.220319
8.18228 16.17731 2.73233 -0.187764 -1.074051 -3.113400
7.96880 0.00436 4.90346 -0.974081 2.045889 1.942401
4.05846 7.05701 9.69550 -1.659077 -0.228837 -0.210300
1.30020 3.16522 11.80502 2.018968 -0.959309 -0.904629
7.42364 6.80612 13.34748 1.825214 -0.025066 1.171356
4.86494 9.23859 5.08314 -1.359200 -0.166775 1.014162
2.02988 9.37175 1.26966 -1.687109 -1.682244 0.538467
15.50923 6.31430 7.96735 0.315699 -0.925500 0.414765
1.59242 7.89385 7.67039 -0.887500 -1.212915 -0.317667
1.01974 10.76944 8.69712 -0.775995 0.843966 -0.925934
2.84201 13.68875 9.03258 2.839171 -6.802903 -3.195705
7.43296 10.75257 2.64644 -1.639373 -1.559308 -2.957427
7.04461 11.96808 0.19126 2.522668 5.344808 2.159186
9.76724 12.84049 4.73381 4.283212 5.929395 0.663502
8.09558 15.12563 16.16754 1.390242 -0.916143 0.601894
15.14325 13.10805 2.19353 0.543932 0.540747 -0.895225
5.33175 9.80896 9.85055 -0.285497 1.052252 0.739120
7.00860 12.79245 13.81786 -0.805069 -2.010227 -0.269896
12.11990 14.73012 2.61025 -0.654102 2.161462 0.783477
11.72533 1.30257 7.69677 0.744800 0.081028 -1.248509
0.10109 4.74312 13.15663 -3.125692 1.670983 1.750006
14.17523 6.67832 4.84194 13.796302 -0.684947 1.508835
15.29824 10.50426 12.57964 -0.078708 0.793271 4.392542
12.78509 8.35835 16.47315 0.636193 0.552672 -0.023024
11.62184 12.89787 0.35572 0.229259 0.228467 0.543903
3.28725 5.42782 2.15130 0.537287 0.179487 -0.647442
1.69197 12.45903 2.12056 1.556162 -0.596578 -0.248084
4.61905 2.41429 16.82592 -0.080029 -0.172981 0.093503
2.22483 5.59492 3.50187 -0.427450 0.240629 0.586318
0.23635 11.67299 1.10801 0.165214 -1.221949 -1.298319
5.57736 3.01777 15.46314 0.162293 0.281534 -0.273982
6.10130 8.98269 4.66767 0.459700 0.305376 -0.629848
2.28489 10.09387 0.17469 -0.260826 0.889700 -0.091459
15.01466 7.45623 8.51645 0.478538 0.269553 -0.835284
2.43818 8.88772 7.40473 0.871090 -0.141284 0.071625
2.00928 10.46329 9.57532 0.399209 1.005518 -0.485696
3.97797 12.98123 9.14394 1.022152 -1.599431 -0.637212
6.92814 11.98992 2.88182 -0.512037 -0.212164 0.088628
7.27781 12.53663 1.35664 1.141769 2.595519 0.393978
8.50916 13.23733 4.53618 -0.271785 -0.048698 0.334256
6.99271 15.71045 15.68702 -0.357460 -0.826490 -0.442397
14.42832 12.31343 2.96510 -1.145395 0.018164 0.536543
5.89748 10.03964 8.65614 0.906547 -0.127698 -0.016737
6.89605 13.94529 13.16123 0.293876 0.672644 0.387835
11.94385 13.48627 3.05425 0.654773 -0.412171 -0.052470
10.64465 1.05191 8.43574 -0.009291 -0.101261 0.907280
0.35249 5.83994 12.43240 -0.563703 0.401233 -0.233213
13.52413 5.52892 5.10458 3.853068 -2.704626 2.064589
16.00434 10.25700 11.49276 0.554726 -0.578725 0.134742
11.48616 8.11887 16.36748 -0.834941 -0.656525 0.600678
11.72130 11.56330 0.28490 0.407884 -0.356830 -0.758146
6.97994 4.06639 6.74348 -2.203570 0.250703 -0.732624
6.06096 3.77405 8.24616 1.033746 2.372726 0.867758
5.54963 3.09223 6.67622 -0.001166 1.941894 -2.735365
16.94581 11.44877 12.74045 0.102514 1.036791 0.766472
1.38224 12.07489 11.97905 0.413200 0.357866 -0.062257
0.07495 11.41010 11.00086 -0.157994 0.424452 -0.631386
5.73094 13.51002 15.74916 -0.811956 0.261638 0.020138
4.31129 14.59534 16.01575 -0.137687 -0.055752 -0.118972
4.61012 13.22024 0.10936 -0.078937 0.056448 0.032423
1.48472 14.58258 9.19286 -2.559704 1.341571 0.551792
2.51174 15.99816 8.83319 0.051304 0.316681 -0.033115
2.98234 14.86873 10.13023 0.277775 2.023271 2.243520
7.85641 10.27815 4.26093 -0.196164 -1.115897 1.395337
8.48022 11.48138 5.35364 -1.201298 -0.835815 0.797543
9.16335 11.38759 3.74494 -0.344074 -1.538992 -0.102643
9.56500 2.40198 3.75123 -0.009161 -0.765102 -0.975563
8.81263 1.86948 2.21602 0.752890 -0.106391 0.580325
8.39687 3.45478 2.97536 0.931016 0.114844 0.210638
6.92919 15.51321 7.13923 -1.348519 0.579938 1.330402
7.34929 14.09018 5.83845 -0.496507 -0.803947 -0.023485
6.96333 15.45443 5.74972 -0.454809 0.506165 -0.576302
12.60511 1.13235 2.11519 -0.119853 -0.032727 -0.166669
10.92306 1.29038 1.53352 -0.717672 0.265143 0.251231
11.89992 16.89939 1.02593 -0.075481 -0.243130 -0.163467
13.04717 6.09284 3.99459 -3.701549 -0.346310 -2.553939
12.92923 6.73893 5.69698 -3.453018 0.773056 1.946950
11.48075 6.69398 4.66518 -1.005078 -0.610435 0.234463
14.08516 8.29441 9.95943 0.592471 -0.089661 -0.631177
12.93168 7.42975 10.97780 -0.516142 -0.501119 -0.376202
14.25867 6.55832 10.20245 0.494396 -0.538162 0.335581
13.43065 10.09140 12.40167 -1.211691 -0.407566 -1.016122
13.79034 8.54212 11.61192 0.252146 0.033820 0.964006
14.52980 9.99566 10.99813 -0.740679 -0.022384 -1.669754
2.25647 4.20243 14.46141 -0.551810 -0.263715 0.368260
2.90229 3.57811 16.01081 -0.010256 -0.013333 0.057877
1.25741 3.17459 15.51524 -0.786826 -0.074234 -0.174931
1.35862 7.62102 10.57131 -0.267062 -0.184089 0.128046
16.74222 8.36843 10.69573 -0.282303 -0.155399 0.020217
1.01224 9.08374 9.66253 -0.361310 -0.849264 0.477460
7.88309 5.14661 6.53848 -0.710939 -1.562928 -3.884270
7.71228 4.31091 8.14753 -0.660185 -3.154959 1.120997
9.38893 4.56562 7.42002 2.503748 -3.397860 -1.487466
5.68526 11.04817 16.42753 -0.423024 -2.126266 -0.630822
7.35671 10.35395 16.46317 0.270899 -1.705317 -0.659621
5.96714 9.32365 16.03414 -0.260558 -0.587876 -0.440127
8.72160 15.96800 1.80710 0.001989 -0.246369 -0.454762
8.65518 0.01897 3.21838 0.257230 -0.298439 -1.129197
8.23127 15.30744 3.37918 0.456447 -0.382942 -0.270544
9.02272 16.92489 4.68276 0.435422 -0.231203 0.776009
7.42570 16.14625 4.49782 0.053943 0.590543 0.681268
7.82624 0.05751 5.97539 0.144651 0.250068 0.301535
4.82977 6.31443 9.81442 -0.081163 -0.249232 0.395638
4.46263 7.90801 9.15087 -0.344755 -0.174349 0.077377
3.68017 7.35589 10.67815 0.026969 0.112012 0.074938
1.42802 2.09204 11.65586 0.370069 0.074938 -0.050627
1.58095 3.38378 12.84684 0.358496 -0.531270 -0.623070
0.26531 3.43892 11.62357 0.235519 -0.601925 -0.651851
6.56135 6.89770 14.02301 0.637499 -0.052126 -0.338857
7.41025 7.55663 12.54720 0.971275 -0.699027 0.524299
7.43093 5.84451 12.88730 0.158198 -0.797233 -0.182450
-----------------------------------------------------------------------------------
total drift: 0.034604 0.025420 -0.062329
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.5130296672 eV
energy without entropy= -1799.4544921572 energy(sigma->0) = -1799.49351716
d Force = 0.3127330E-01[ 0.312E-01, 0.313E-01] d Energy = 0.3127004E-01 0.327E-05
d Force =-0.5412594E-01[-0.542E-01,-0.540E-01] d Ewald =-0.5412588E-01-0.608E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 88 -------------------------------------------
--------------------------------------------
Iteration 88( 1) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 88( 2) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 88( 3) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 88( 4) number of electron 1312.0000234 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.2205946 -503.7935822 -539.2443725 -5.7307265 -3.5478216 39.7355327
in kB -172.5840096 -164.2920123 -175.8528616 -1.8688459 -1.1569793 12.9581457
external PRESSURE = -170.9096278 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.99 kB
total pressure = -167.92 kB
Total+kin. -169.482 -161.350 -172.922 -2.103 -0.945 12.931
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12384 1.34293 16.78452 0.196171 -0.704963 0.038818
4.13849 1.63352 6.54848 -2.301567 -0.962637 -1.478062
1.38029 3.74855 1.97391 -1.221622 -0.292549 -0.739025
4.15898 4.05746 4.13749 0.823178 0.485178 1.259137
1.77554 1.76766 8.61524 0.002082 0.963983 0.076950
4.09144 1.03199 14.66334 -0.971927 -0.755190 -1.357106
2.40354 4.13152 10.64702 0.703019 0.846506 -1.553446
4.58068 3.98380 13.03508 0.253222 -0.084713 -0.446964
1.39588 5.48016 16.38514 -1.159645 1.126032 0.775743
4.99542 5.44614 6.84522 -2.424265 1.311174 -1.062290
0.97950 10.59737 2.66096 -0.662142 -0.144138 2.175968
3.99392 10.73315 3.83817 -1.117861 1.026586 -1.779016
2.63033 6.34582 8.69314 0.753092 -2.298311 -0.137079
3.99810 6.59545 15.27517 -0.744832 0.403921 0.547326
1.40063 9.62007 12.04622 1.097561 -0.690135 1.705705
4.21262 9.19470 13.33892 -0.224157 0.321178 -0.530724
1.24366 13.26377 0.27446 -0.171470 1.163080 -0.986549
4.00824 13.25928 5.88390 -1.355135 -0.479241 -0.241794
1.52757 15.85468 2.12686 -0.339302 0.238779 -0.134132
4.10620 16.17486 4.30103 -0.357086 0.047681 -0.368489
1.48732 12.63324 7.77711 -0.662002 -0.325582 -3.344198
3.63001 12.44588 15.00130 -1.499578 -0.757731 -1.317152
1.20454 16.34088 10.87247 -2.694891 2.432195 2.579314
3.83731 15.29344 12.83283 -0.688745 -0.098224 0.269380
6.88014 1.21192 16.74654 0.805276 -0.835327 0.209957
8.16562 2.78704 6.40821 1.680890 -4.949910 -1.643211
7.01185 3.81305 2.00502 -0.766985 0.392761 -1.098374
10.05961 4.15637 4.24821 0.548970 -0.124937 -0.437509
6.65148 1.48774 8.77222 1.001899 -1.283441 1.437561
9.64430 1.55840 14.56484 0.092729 0.148865 -0.412327
7.19015 3.98464 11.03376 0.133758 -0.609398 0.460052
9.97632 4.17286 12.52917 0.318632 0.327841 0.176920
6.73048 6.66247 0.02237 0.719125 -0.244039 0.584369
9.77692 6.67256 6.79582 2.010046 3.025319 -0.302045
6.05908 9.65031 1.45498 -2.263465 -1.637354 0.414093
10.02275 9.58441 5.20579 0.940498 -0.438767 0.546948
7.09480 6.38504 8.92369 -1.919370 1.692922 1.529919
8.99115 7.03166 14.35517 1.985232 -0.042541 0.722347
6.78077 9.00789 11.19345 2.226570 0.072011 0.573185
9.73927 10.00224 12.45762 0.172712 -0.312501 -0.563393
8.04809 13.04922 15.66564 2.367012 0.921135 -0.758839
10.01628 12.21494 6.75975 0.500246 -0.220467 2.991360
6.37933 16.55799 2.34526 -1.635348 0.365750 -1.294432
7.28015 1.58488 4.11650 -2.016189 0.122930 0.077782
7.09623 13.61710 7.76486 0.347345 -1.848923 1.871228
10.46325 13.16959 13.94202 0.142364 -0.210386 0.191028
6.57670 15.69265 10.38971 0.702575 -0.874960 -0.544938
9.59496 15.92202 12.30557 0.389705 -0.357591 0.000089
12.48525 1.94901 16.78346 0.808211 1.021841 -1.355449
16.02334 1.43910 6.61813 0.306843 -0.073180 0.283018
12.97400 4.37081 2.17308 -0.663462 -0.483698 -1.644747
15.86381 3.83995 4.27239 1.258370 -0.257018 0.291141
13.43761 1.47250 8.95209 1.412614 0.186932 2.370989
15.24577 1.38199 14.76263 -0.679055 -0.583298 0.052393
12.79714 4.42138 10.67441 -0.617093 0.468026 -0.217475
14.98706 4.45847 13.25750 -2.433157 0.698510 0.181248
13.58678 7.26061 1.11440 0.698770 -0.910329 1.190266
15.95442 6.64681 5.90607 4.250306 0.604634 0.231631
12.95562 8.57690 4.05515 0.141535 4.333051 -2.313214
15.87231 9.80504 4.92752 0.675360 -0.350018 -0.932548
12.47315 7.05263 8.59847 -4.109747 2.332412 2.385612
15.51049 6.68267 15.65428 -0.382956 -0.356817 0.160473
12.18874 9.87462 10.27078 -2.347227 0.392657 -2.894001
16.31137 9.70967 14.27152 2.232786 -1.338124 2.320592
13.00893 13.74287 15.99240 1.338642 0.145414 -1.286821
15.55897 12.87184 6.47692 0.186579 0.601224 -0.074739
14.09932 14.92561 1.84304 0.360943 0.832067 -0.628434
16.05121 15.64111 4.31408 0.056877 -0.252208 -1.067634
12.71523 12.95773 8.67141 -0.765978 0.011593 0.406435
15.96243 12.85934 15.13291 0.201886 -0.350814 0.225407
12.74184 15.72463 10.85465 0.389751 0.527673 0.225140
15.55627 15.38873 12.82102 0.340742 -0.100755 -0.967635
0.33753 16.97263 1.02307 3.867697 0.448736 -0.133367
3.19255 2.99793 5.50958 3.809318 -1.089705 -0.590730
2.26528 2.50923 0.79981 -4.059040 -0.359665 0.849527
4.97421 5.58238 4.98492 -1.454761 -2.714832 2.028974
5.56631 2.98083 3.19328 -1.221404 7.214623 -0.504610
2.81696 0.57612 7.54450 0.184897 4.119064 0.352606
0.40326 2.60118 7.47241 0.042535 -3.907377 0.573617
0.92032 1.10334 10.22150 2.045890 -2.530301 -2.781802
3.98507 2.09318 12.97766 1.349499 1.942986 3.172086
3.04310 3.05581 9.23494 -3.844035 -0.946754 1.412197
4.06598 4.68257 14.77922 3.097232 3.343355 -3.368328
6.49730 4.10849 12.84567 -2.876994 -0.747840 -3.222782
3.80843 4.98130 11.62500 -0.760010 -3.915734 1.416763
2.18805 0.49834 15.28820 1.349067 2.523554 1.927634
16.53584 2.37371 15.99276 0.203454 -3.964422 -0.852378
0.42027 4.96760 0.90851 3.904588 -1.193574 -0.716472
4.82017 12.46880 4.30131 -3.018588 -1.149779 2.253536
4.25006 10.17016 1.98693 3.634020 0.767194 2.683898
2.09085 10.81400 4.20961 1.886922 -0.926600 -3.864016
3.25176 5.10732 7.45319 2.515376 3.293429 0.847784
1.46299 5.48587 9.85549 3.731594 -1.029958 -0.729574
3.09824 7.77878 14.06720 4.662986 -0.001319 1.146818
4.72137 10.70946 14.65340 -3.475530 -0.072085 -2.354317
5.84071 8.26139 12.70040 -3.422542 4.815117 -1.981476
3.28439 9.88873 11.90738 -1.484273 -2.106741 3.571081
2.91063 6.55429 16.80378 -0.209984 -1.710587 -3.856379
0.31236 6.41700 15.15839 -1.773145 -0.551202 4.537867
3.33616 15.05494 5.61019 3.135659 -1.126617 -2.304589
2.44839 14.65359 0.89788 -3.899913 -0.232378 1.296235
5.14200 0.53463 5.29158 -4.356686 -0.993465 1.262241
5.27877 15.27864 3.15321 -0.458586 3.849068 1.074574
2.75266 0.01795 3.15955 0.392215 -3.867758 0.273656
2.36268 12.28179 6.13147 1.974957 2.995813 2.802866
16.84160 13.64992 7.62879 1.064235 -3.325126 -1.815931
3.09648 13.44830 13.37562 2.175801 1.397292 1.671040
4.92182 16.27722 14.17861 -3.704636 1.323152 -1.789932
4.85984 14.87206 11.13871 0.989710 2.163931 1.783225
2.21489 16.42470 12.54243 1.337379 -2.326648 -2.582895
2.05527 11.95440 16.04057 2.227871 3.626543 0.387552
16.70244 14.04070 16.42634 1.625732 -3.947349 -1.215749
6.17123 16.62912 0.52321 1.186267 3.167943 1.968923
9.56645 2.59750 5.25788 -0.743203 2.935786 4.377512
7.90468 2.31196 1.09849 -5.085863 0.379488 -4.284975
10.91088 5.49899 5.58120 -3.829758 -0.966652 0.430705
11.54451 3.33315 3.09705 0.823871 3.607414 0.253934
8.43298 4.95510 3.12129 0.233486 0.176806 0.268053
8.18371 1.43253 7.68965 -3.154363 2.430922 0.095101
5.29500 2.54899 7.90760 -2.181183 -10.130884 3.100862
5.98189 16.75892 8.91109 2.396043 1.390715 2.474738
8.83168 2.86851 13.42589 4.029068 -0.023919 0.464739
7.18110 2.09259 10.55951 -1.143952 2.864896 -2.597060
10.41301 5.74936 13.71945 -2.988197 -0.734788 -1.072829
11.67038 3.31731 11.87510 -1.209122 3.756461 -0.899548
8.97421 4.70895 11.01926 -2.117100 -2.606267 2.866730
8.15415 0.51943 15.38294 0.557152 3.925811 0.890443
6.13586 4.84161 0.50463 2.489847 2.208663 1.330086
8.95927 7.96654 5.66801 3.748886 0.322804 1.357926
6.46151 7.75598 1.65146 -0.208334 1.228580 -3.394951
10.80293 10.47146 6.67517 -2.685715 1.684418 -2.227435
11.26697 9.37711 3.69224 1.122578 -1.138867 3.803423
8.48347 5.58328 7.81534 1.843771 15.378720 7.712684
5.79271 7.00970 7.72003 1.592737 -3.636289 0.030402
6.14478 4.99811 9.86858 4.202150 -0.082797 1.207292
9.69482 8.95175 14.20815 -0.920714 -1.375126 -2.556426
7.89427 7.69859 10.21295 -3.547306 -0.165367 -0.664312
10.88886 11.70070 12.64642 -2.835929 -0.320151 2.360734
10.59967 9.00728 11.05399 0.993439 3.911863 1.715116
7.91923 10.46500 11.86391 1.472476 -3.939879 -0.077646
8.62727 6.65698 16.34099 -2.942035 0.820263 -1.838293
5.69605 7.36050 15.60886 -2.100072 -3.084898 2.234794
6.70962 2.66702 5.42784 4.271060 -2.609659 -1.723141
5.95432 1.15685 3.01198 3.052365 -6.410938 -0.761538
8.21558 12.02572 7.52173 1.080308 3.279828 -0.816610
5.12556 13.11488 7.61355 1.538171 0.608627 -2.602187
9.08497 14.32679 13.26520 4.336859 1.389081 -1.133186
7.57182 14.23500 9.60793 -3.135974 1.655818 -1.715402
10.64611 0.23875 13.46226 -4.024900 0.185078 0.020185
10.75532 15.37552 10.79175 1.592567 1.727624 3.105620
7.80119 16.73416 11.66735 0.800923 -3.546025 -1.237314
9.77302 12.43005 15.47096 -2.071864 2.127227 -3.021976
14.91236 2.59463 5.48914 3.800597 0.312584 -0.267490
13.57737 3.44074 0.49745 -3.139492 -0.819720 1.856037
16.95328 5.11061 5.28439 -3.626493 -0.019522 -0.957322
0.10471 2.79666 3.13785 -0.200036 3.900151 -0.003953
14.55310 4.96354 3.27930 -0.710435 -4.014072 -1.058913
14.97027 0.54384 8.06940 -0.815172 3.723944 -1.421042
13.04306 0.66342 10.66505 0.502174 -2.354234 -2.965695
14.62090 2.52226 13.26369 2.068607 1.726885 2.961447
13.77851 3.38757 9.23759 -2.194685 -1.821628 2.376049
14.32585 5.37135 14.80573 3.295146 0.843262 -1.152811
14.17102 5.35179 11.70666 -1.134334 -4.218362 1.334704
13.59998 0.73750 15.68659 1.425080 3.936678 0.050979
10.82540 2.62729 15.85984 0.697249 -3.237130 -1.176769
12.24313 6.00274 1.66232 4.147366 -0.854435 0.517984
16.88577 8.34418 5.74018 -4.042796 0.334782 -1.713655
14.02568 8.51848 2.48099 -3.278577 -2.531174 0.611335
16.58705 11.57102 5.45195 -3.721043 -0.973800 1.444529
16.25802 9.74091 3.08975 2.534085 1.892033 3.240289
13.95717 9.60871 5.33341 1.522993 -1.442969 -3.247620
10.73435 7.61756 8.16402 -0.464718 -3.555685 -3.677905
11.62378 5.77684 9.82062 3.130222 -2.687441 -0.022393
15.02159 8.54044 15.24363 4.069243 -1.117549 -1.499938
12.60512 9.01801 8.59020 -0.825349 0.896014 3.127689
16.92685 11.19844 15.33977 -3.839322 0.302077 -2.408312
0.84447 8.80256 13.65565 -2.188628 3.272706 -1.355579
15.21195 6.41584 0.52063 -2.744664 2.507507 -2.284364
14.83870 14.34195 5.32048 3.523908 -0.595866 0.617191
13.96685 15.20335 16.91753 -1.539168 -2.768406 1.298098
16.95624 0.05521 5.49098 -3.511561 0.032657 0.079420
0.48649 14.73837 3.40462 -0.419804 4.111891 -0.510730
14.99930 16.36078 2.84017 0.297928 -3.474472 1.008596
14.04740 11.93228 7.52277 0.578290 3.688256 0.088874
11.17305 13.55012 7.62167 0.750517 -3.933965 0.214897
11.94994 11.85485 10.14997 2.157139 -1.214134 -3.091548
16.20252 13.57771 13.32743 -1.771702 2.197767 2.841820
13.63582 14.61728 9.42308 -3.524446 -1.049802 1.182987
16.27338 16.78517 14.08806 -3.393167 0.457851 -1.008741
16.34944 15.64584 11.05685 1.874789 0.701077 3.557237
13.54019 15.31900 12.64206 2.481982 0.959819 -3.219776
14.17183 12.38991 15.48089 1.826780 3.638255 -0.000585
12.03175 14.28462 14.40016 -1.332303 -3.105362 2.035802
2.77771 4.86865 2.92100 -0.161301 -2.579059 0.386554
0.64563 12.32707 1.86320 0.562179 0.719353 -0.167454
5.25486 2.11956 15.97923 0.423801 -2.317800 -0.360685
6.01995 3.94831 7.17382 -2.733729 5.347245 -0.402178
0.60627 11.31069 11.92919 3.642659 0.271978 -0.488763
4.67453 13.56017 16.06830 -0.165461 -0.233087 0.002862
2.13702 15.33488 9.62127 -1.800115 5.250897 1.195075
8.74656 10.80132 4.57749 0.726982 -3.597747 1.239762
8.65212 2.41845 3.14980 -0.762983 -3.085369 -0.238911
7.56129 14.93413 6.50020 1.759930 -2.061222 0.989613
11.90991 0.96089 1.27537 1.023534 0.029000 -0.610712
12.56445 6.83549 4.66271 -8.749562 5.338940 -3.011946
13.56212 7.36877 10.09289 1.115742 -1.040368 -0.671063
13.63976 9.58319 11.43178 -3.177552 0.739416 0.254193
2.01908 3.93561 15.49672 -0.701688 0.908586 0.214359
0.80996 8.56607 10.60668 0.852634 -0.066257 1.286472
8.29950 4.36764 7.21974 2.885224 -3.425808 -1.298876
6.30764 10.14176 16.65761 -2.461648 -3.661331 -1.220384
8.18228 16.17738 2.73232 -0.188716 -1.075347 -3.116348
7.96880 0.00424 4.90353 -0.979444 2.047726 1.938455
4.05850 7.05697 9.69556 -1.663292 -0.225913 -0.211243
1.30029 3.16527 11.80496 2.020949 -0.962871 -0.899767
7.42358 6.80606 13.34750 1.824260 -0.014706 1.174507
4.86500 9.23860 5.08308 -1.362494 -0.165900 1.015461
2.02991 9.37172 1.26974 -1.687580 -1.681347 0.537796
15.50921 6.31427 7.96736 0.313700 -0.920561 0.417062
1.59242 7.89385 7.67038 -0.887954 -1.213549 -0.317380
1.01971 10.76942 8.69709 -0.772185 0.843318 -0.922286
2.84207 13.68873 9.03256 2.851970 -6.818281 -3.195903
7.43297 10.75260 2.64644 -1.641580 -1.554933 -2.955611
7.04462 11.96810 0.19124 2.519667 5.340351 2.155377
9.76725 12.84049 4.73384 4.283963 5.928791 0.665132
8.09556 15.12567 16.16755 1.389592 -0.916483 0.601912
15.14322 13.10805 2.19345 0.549453 0.542998 -0.898815
5.33170 9.80894 9.85058 -0.284795 1.051949 0.738114
7.00865 12.79243 13.81790 -0.805352 -2.013025 -0.269001
12.11987 14.73014 2.61021 -0.650931 2.165115 0.784244
11.72533 1.30262 7.69676 0.745447 0.081599 -1.248902
0.10108 4.74317 13.15665 -3.126455 1.670086 1.749117
14.17528 6.67830 4.84196 13.771359 -0.691987 1.499760
15.29830 10.50426 12.57966 -0.081874 0.794672 4.396847
12.78511 8.35831 16.47317 0.640315 0.553020 -0.022230
11.62189 12.89790 0.35571 0.231807 0.228486 0.542495
3.28697 5.42799 2.15132 0.539146 0.179939 -0.649009
1.69211 12.45899 2.12043 1.557371 -0.596758 -0.247548
4.61905 2.41418 16.82610 -0.077993 -0.173563 0.090248
2.22478 5.59481 3.50179 -0.428693 0.241649 0.588274
0.23686 11.67276 1.10803 0.164763 -1.221889 -1.299156
5.57727 3.01771 15.46312 0.162552 0.282682 -0.274129
6.10118 8.98268 4.66754 0.463264 0.304685 -0.631195
2.28469 10.09399 0.17481 -0.260693 0.889213 -0.091657
15.01471 7.45648 8.51658 0.480591 0.264494 -0.837714
2.43819 8.88766 7.40477 0.871645 -0.140409 0.071395
2.00959 10.46341 9.57532 0.394746 1.005982 -0.489082
3.97807 12.98104 9.14377 1.014765 -1.601770 -0.640960
6.92810 11.99018 2.88171 -0.509909 -0.216509 0.087500
7.27776 12.53667 1.35642 1.142319 2.596994 0.397570
8.50922 13.23729 4.53614 -0.273053 -0.048518 0.334485
6.99259 15.71021 15.68701 -0.357649 -0.825939 -0.442294
14.42855 12.31344 2.96489 -1.148708 0.014772 0.540082
5.89738 10.03968 8.65610 0.906105 -0.127929 -0.015720
6.89569 13.94503 13.16111 0.293571 0.675447 0.386807
11.94388 13.48632 3.05417 0.654786 -0.413565 -0.053224
10.64471 1.05159 8.43563 -0.010033 -0.101629 0.908041
0.35219 5.84000 12.43238 -0.563573 0.401079 -0.233023
13.52428 5.52888 5.10480 3.850252 -2.703328 2.061801
16.00435 10.25709 11.49300 0.557369 -0.580227 0.129712
11.48639 8.11862 16.36733 -0.839174 -0.657447 0.600421
11.72153 11.56335 0.28477 0.407408 -0.357082 -0.759191
6.97980 4.06631 6.74323 -2.200514 0.252241 -0.732041
6.06061 3.77428 8.24612 1.033553 2.371534 0.867113
5.54965 3.09242 6.67599 -0.001371 1.943502 -2.731238
16.94638 11.44895 12.74037 0.093392 1.037838 0.776863
1.38237 12.07486 11.97894 0.413606 0.357244 -0.062601
0.07493 11.41029 11.00109 -0.160269 0.424544 -0.635638
5.73110 13.51009 15.74916 -0.816952 0.262154 0.020901
4.31113 14.59545 16.01602 -0.136162 -0.059485 -0.119392
4.61014 13.22007 0.10929 -0.078912 0.056779 0.031147
1.48475 14.58271 9.19283 -2.556366 1.343709 0.553429
2.51185 15.99838 8.83326 0.049639 0.313676 -0.030284
2.98236 14.86909 10.13055 0.267905 2.026278 2.236146
7.85640 10.27823 4.26115 -0.196892 -1.116870 1.393545
8.48024 11.48119 5.35339 -1.202492 -0.829434 0.804878
9.16342 11.38773 3.74503 -0.345057 -1.541547 -0.101347
9.56503 2.40185 3.75132 -0.010517 -0.766564 -0.976284
8.81266 1.86920 2.21595 0.752446 -0.103241 0.583031
8.39725 3.45489 2.97569 0.927785 0.114375 0.207323
6.92928 15.51307 7.13910 -1.351986 0.582846 1.334067
7.34932 14.08993 5.83854 -0.496021 -0.801104 -0.021810
6.96326 15.45442 5.74963 -0.452500 0.503853 -0.574253
12.60533 1.13233 2.11522 -0.123068 -0.033371 -0.170137
10.92329 1.29055 1.53328 -0.723823 0.266836 0.253669
11.89993 16.89938 1.02588 -0.075585 -0.242278 -0.162925
13.04710 6.09262 3.99442 -3.701351 -0.345723 -2.550318
12.92897 6.73917 5.69714 -3.448231 0.769296 1.948693
11.48054 6.69396 4.66533 -1.008859 -0.611349 0.237866
14.08505 8.29421 9.95950 0.596274 -0.082745 -0.631902
12.93154 7.42976 10.97777 -0.515545 -0.500477 -0.376394
14.25845 6.55832 10.20257 0.498050 -0.541934 0.335720
13.43041 10.09148 12.40182 -1.209062 -0.410219 -1.022131
13.79059 8.54239 11.61207 0.252172 0.025217 0.964511
14.52958 9.99565 10.99817 -0.734689 -0.018877 -1.671680
2.25638 4.20259 14.46136 -0.551226 -0.264288 0.368744
2.90216 3.57822 16.01088 -0.007535 -0.014441 0.058108
1.25750 3.17464 15.51518 -0.789496 -0.076923 -0.175036
1.35873 7.62107 10.57093 -0.268145 -0.183203 0.130046
16.74219 8.36830 10.69562 -0.282288 -0.155353 0.020258
1.01232 9.08364 9.66248 -0.362255 -0.848242 0.478752
7.88285 5.14652 6.53813 -0.706274 -1.565773 -3.876345
7.71215 4.31036 8.14752 -0.655180 -3.149851 1.117337
9.38947 4.56552 7.41978 2.491119 -3.395043 -1.487761
5.68486 11.04815 16.42728 -0.415649 -2.131965 -0.627755
7.35669 10.35389 16.46295 0.270080 -1.704750 -0.659454
5.96702 9.32346 16.03442 -0.260315 -0.588334 -0.440915
8.72167 15.96807 1.80711 0.001323 -0.246639 -0.454293
8.65537 0.01887 3.21826 0.257527 -0.295796 -1.126429
8.23123 15.30751 3.37909 0.456784 -0.384445 -0.269421
9.02263 16.92483 4.68299 0.438890 -0.232183 0.774188
7.42552 16.14624 4.49779 0.055151 0.591455 0.681806
7.82611 0.05749 5.97535 0.144131 0.249914 0.304564
4.82975 6.31452 9.81445 -0.077997 -0.252789 0.396161
4.46260 7.90781 9.15063 -0.344669 -0.173334 0.078808
3.68008 7.35577 10.67821 0.027953 0.112788 0.073821
1.42797 2.09201 11.65602 0.370015 0.076923 -0.051907
1.58134 3.38354 12.84686 0.355755 -0.529580 -0.625903
0.26548 3.43906 11.62355 0.234650 -0.601702 -0.651095
6.56136 6.89774 14.02327 0.638874 -0.051416 -0.342254
7.41063 7.55634 12.54687 0.969020 -0.699178 0.526900
7.43085 5.84469 12.88742 0.158017 -0.806706 -0.185648
-----------------------------------------------------------------------------------
total drift: 0.037514 0.023289 -0.064868
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.5446216986 eV
energy without entropy= -1799.4874674021 energy(sigma->0) = -1799.52557027
d Force = 0.3162029E-01[ 0.316E-01, 0.317E-01] d Energy = 0.3159203E-01 0.283E-04
d Force =-0.5340352E-01[-0.535E-01,-0.533E-01] d Ewald =-0.5340346E-01-0.573E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 89 -------------------------------------------
--------------------------------------------
Iteration 89( 1) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 89( 2) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 89( 3) number of electron 1312.0000233 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.2247900 -503.8223534 -539.2500601 -5.7187243 -3.5576321 39.7038596
in kB -172.5853778 -164.3013949 -175.8547164 -1.8649319 -1.1601786 12.9478168
external PRESSURE = -170.9138297 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.00 kB
total pressure = -167.92 kB
Total+kin. -169.478 -161.350 -172.919 -2.101 -0.947 12.922
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12386 1.34286 16.78454 0.195557 -0.704467 0.038969
4.13845 1.63352 6.54850 -2.300332 -0.961758 -1.476992
1.38025 3.74853 1.97391 -1.220818 -0.292599 -0.738085
4.15896 4.05746 4.13746 0.824377 0.485195 1.259790
1.77554 1.76766 8.61529 0.001916 0.964137 0.076017
4.09139 1.03198 14.66335 -0.971461 -0.755095 -1.357296
2.40355 4.13147 10.64701 0.704093 0.848484 -1.555088
4.58062 3.98381 13.03503 0.253775 -0.084135 -0.446871
1.39590 5.48015 16.38518 -1.159536 1.125344 0.774457
4.99544 5.44611 6.84518 -2.425912 1.313221 -1.062543
0.97949 10.59739 2.66096 -0.662580 -0.143667 2.177241
3.99394 10.73316 3.83818 -1.118505 1.026353 -1.779381
2.63036 6.34587 8.69315 0.753205 -2.300033 -0.136805
3.99811 6.59547 15.27516 -0.745278 0.402684 0.546354
1.40057 9.62005 12.04618 1.099017 -0.689995 1.706214
4.21263 9.19466 13.33895 -0.224247 0.321522 -0.532733
1.24363 13.26376 0.27444 -0.173133 1.164670 -0.988610
4.00827 13.25927 5.88387 -1.355887 -0.478917 -0.241215
1.52754 15.85468 2.12683 -0.340336 0.237948 -0.132610
4.10613 16.17484 4.30103 -0.357030 0.048429 -0.368762
1.48735 12.63324 7.77707 -0.665610 -0.324856 -3.343889
3.63006 12.44591 15.00131 -1.500202 -0.758921 -1.318337
1.20456 16.34088 10.87247 -2.697231 2.432366 2.581696
3.83725 15.29350 12.83286 -0.688024 -0.098985 0.269035
6.88009 1.21193 16.74656 0.806111 -0.836004 0.209463
8.16562 2.78702 6.40817 1.681909 -4.948842 -1.641017
7.01186 3.81302 2.00499 -0.765488 0.392122 -1.096969
10.05957 4.15637 4.24819 0.549977 -0.124372 -0.436681
6.65143 1.48773 8.77226 1.001832 -1.282084 1.436187
9.64426 1.55843 14.56483 0.093072 0.147997 -0.412118
7.19014 3.98465 11.03377 0.133246 -0.609567 0.459993
9.97636 4.17286 12.52916 0.318225 0.327999 0.176793
6.73048 6.66247 0.02237 0.719094 -0.244592 0.584311
9.77691 6.67260 6.79582 2.008355 3.022351 -0.300951
6.05906 9.65030 1.45501 -2.262444 -1.636461 0.413158
10.02273 9.58441 5.20584 0.942299 -0.439680 0.545661
7.09481 6.38505 8.92376 -1.919019 1.691230 1.528064
8.99110 7.03164 14.35519 1.985998 -0.041278 0.722085
6.78077 9.00788 11.19343 2.225845 0.073228 0.573822
9.73930 10.00220 12.45758 0.173258 -0.309778 -0.562344
8.04809 13.04921 15.66569 2.372444 0.921104 -0.762043
10.01628 12.21496 6.75984 0.499406 -0.220051 2.988970
6.37931 16.55799 2.34526 -1.633823 0.366436 -1.294594
7.28017 1.58490 4.11651 -2.016008 0.121149 0.077547
7.09621 13.61704 7.76487 0.347181 -1.848609 1.871661
10.46328 13.16963 13.94196 0.146078 -0.209694 0.196466
6.57673 15.69269 10.38970 0.702779 -0.874955 -0.543500
9.59493 15.92199 12.30560 0.390084 -0.359892 0.001748
12.48525 1.94901 16.78343 0.808446 1.019562 -1.353819
16.02338 1.43908 6.61811 0.307024 -0.074567 0.282488
12.97397 4.37079 2.17306 -0.663675 -0.484051 -1.644755
15.86380 3.83994 4.27241 1.259373 -0.256130 0.293062
13.43763 1.47248 8.95205 1.411756 0.186672 2.370463
15.24577 1.38198 14.76259 -0.679960 -0.583957 0.052734
12.79714 4.42143 10.67441 -0.617439 0.467533 -0.218646
14.98705 4.45845 13.25751 -2.432520 0.698315 0.181422
13.58684 7.26063 1.11442 0.697384 -0.909054 1.188815
15.95445 6.64686 5.90610 4.245010 0.600240 0.224073
12.95563 8.57693 4.05522 0.144647 4.324779 -2.310106
15.87236 9.80500 4.92754 0.674148 -0.349665 -0.932716
12.47309 7.05267 8.59845 -4.107146 2.331536 2.385052
15.51051 6.68268 15.65425 -0.383729 -0.355931 0.161076
12.18873 9.87464 10.27077 -2.347949 0.391796 -2.893160
16.31142 9.70966 14.27149 2.232821 -1.336990 2.321933
13.00893 13.74285 15.99238 1.332996 0.142793 -1.279232
15.55898 12.87181 6.47691 0.186312 0.603968 -0.076324
14.09936 14.92560 1.84301 0.351974 0.831165 -0.627993
16.05123 15.64110 4.31413 0.052630 -0.251616 -1.071714
12.71519 12.95774 8.67144 -0.764408 0.011831 0.406107
15.96239 12.85932 15.13290 0.196381 -0.351032 0.227627
12.74186 15.72461 10.85464 0.389466 0.528133 0.226574
15.55628 15.38873 12.82103 0.340598 -0.101742 -0.967121
0.33752 16.97263 1.02311 3.868408 0.449134 -0.134214
3.19259 2.99799 5.50961 3.809116 -1.090238 -0.590845
2.26522 2.50921 0.79976 -4.058913 -0.360144 0.849317
4.97420 5.58230 4.98493 -1.454893 -2.714436 2.027985
5.56624 2.98087 3.19333 -1.221150 7.213075 -0.504182
2.81697 0.57613 7.54449 0.185380 4.119397 0.352444
0.40327 2.60112 7.47247 0.042733 -3.907095 0.573510
0.92028 1.10331 10.22150 2.046833 -2.531864 -2.780987
3.98507 2.09317 12.97767 1.349239 1.942972 3.172321
3.04310 3.05580 9.23496 -3.844354 -0.946969 1.412047
4.06598 4.68267 14.77922 3.096902 3.343279 -3.367885
6.49726 4.10849 12.84565 -2.876975 -0.747886 -3.222893
3.80838 4.98131 11.62504 -0.759652 -3.916319 1.416870
2.18807 0.49831 15.28817 1.349380 2.523614 1.927856
16.53592 2.37370 15.99273 0.203580 -3.964703 -0.852005
0.42031 4.96760 0.90852 3.904249 -1.193619 -0.716186
4.82015 12.46885 4.30136 -3.018466 -1.149800 2.253512
4.25000 10.17021 1.98698 3.634288 0.767394 2.684143
2.09087 10.81401 4.20959 1.887280 -0.926541 -3.863622
3.25174 5.10735 7.45318 2.515828 3.293206 0.847629
1.46300 5.48588 9.85552 3.731630 -1.030521 -0.729561
3.09827 7.77881 14.06718 4.663266 -0.001346 1.147386
4.72140 10.70952 14.65345 -3.476267 -0.071544 -2.354104
5.84067 8.26147 12.70033 -3.420767 4.813410 -1.980318
3.28440 9.88875 11.90737 -1.484685 -2.107232 3.571714
2.91062 6.55423 16.80372 -0.209921 -1.709969 -3.855746
0.31237 6.41700 15.15846 -1.773338 -0.551121 4.537672
3.33620 15.05499 5.61018 3.135883 -1.126763 -2.305186
2.44842 14.65352 0.89788 -3.899948 -0.231907 1.296314
5.14196 0.53471 5.29157 -4.356896 -0.993658 1.262314
5.27879 15.27866 3.15317 -0.458879 3.849025 1.074710
2.75268 0.01789 3.15946 0.392572 -3.867458 0.274095
2.36264 12.28180 6.13149 1.975692 2.995755 2.802857
16.84158 13.64988 7.62880 1.064254 -3.325171 -1.815784
3.09647 13.44834 13.37562 2.175787 1.398161 1.670851
4.92184 16.27729 14.17857 -3.705797 1.323064 -1.789886
4.85986 14.87206 11.13877 0.989386 2.164544 1.782969
2.21488 16.42468 12.54239 1.337848 -2.326785 -2.582803
2.05529 11.95438 16.04060 2.228054 3.626141 0.387923
16.70248 14.04067 16.42634 1.628134 -3.946713 -1.215014
6.17125 16.62917 0.52316 1.185919 3.168380 1.969640
9.56640 2.59750 5.25796 -0.743372 2.935716 4.375467
7.90467 2.31199 1.09843 -5.085756 0.379718 -4.284130
10.91087 5.49898 5.58114 -3.831425 -0.968941 0.432697
11.54450 3.33316 3.09704 0.823594 3.607799 0.253737
8.43300 4.95510 3.12133 0.233960 0.176468 0.268187
8.18374 1.43258 7.68973 -3.155180 2.430965 0.094319
5.29502 2.54892 7.90762 -2.179042 -10.129886 3.098611
5.98192 16.75904 8.91106 2.395978 1.389590 2.475606
8.83166 2.86853 13.42594 4.029242 -0.023943 0.464738
7.18109 2.09260 10.55952 -1.144316 2.864892 -2.597476
10.41302 5.74938 13.71945 -2.987895 -0.735429 -1.072951
11.67041 3.31732 11.87510 -1.209306 3.756520 -0.899130
8.97421 4.70891 11.01923 -2.116972 -2.606065 2.867217
8.15419 0.51947 15.38293 0.557174 3.925881 0.890236
6.13587 4.84159 0.50465 2.490135 2.208838 1.329922
8.95921 7.96650 5.66802 3.748951 0.323375 1.358086
6.46152 7.75600 1.65146 -0.208464 1.228386 -3.394611
10.80292 10.47147 6.67512 -2.685460 1.684139 -2.226316
11.26695 9.37711 3.69217 1.122042 -1.139215 3.805182
8.48339 5.58329 7.81538 1.839713 15.365842 7.708191
5.79270 7.00965 7.72005 1.593208 -3.635767 0.030565
6.14472 4.99813 9.86863 4.203026 -0.082800 1.207069
9.69481 8.95171 14.20820 -0.921219 -1.376635 -2.556642
7.89427 7.69861 10.21297 -3.547081 -0.165959 -0.664733
10.88891 11.70071 12.64643 -2.836305 -0.321874 2.358219
10.59965 9.00730 11.05396 0.993828 3.911254 1.714553
7.91921 10.46497 11.86385 1.472265 -3.940398 -0.077964
8.62731 6.65695 16.34094 -2.942228 0.820067 -1.838090
5.69605 7.36047 15.60882 -2.099899 -3.084277 2.235323
6.70967 2.66703 5.42787 4.270789 -2.610676 -1.724209
5.95438 1.15675 3.01192 3.052075 -6.408562 -0.760806
8.21563 12.02564 7.52168 1.080588 3.279979 -0.815803
5.12554 13.11488 7.61353 1.537666 0.608300 -2.601498
9.08497 14.32688 13.26520 4.335063 1.390877 -1.135055
7.57183 14.23496 9.60802 -3.136064 1.656231 -1.716046
10.64611 0.23877 13.46222 -4.025339 0.185859 0.020227
10.75533 15.37546 10.79184 1.592656 1.727918 3.104404
7.80117 16.73413 11.66735 0.800312 -3.545694 -1.238133
9.77297 12.43009 15.47090 -2.074781 2.126950 -3.021821
14.91243 2.59460 5.48912 3.800488 0.313398 -0.267542
13.57734 3.44069 0.49741 -3.138980 -0.818146 1.856026
16.95328 5.11057 5.28442 -3.624124 -0.023224 -0.957854
0.10480 2.79661 3.13792 -0.200232 3.900431 -0.004965
14.55309 4.96346 3.27927 -0.710507 -4.013727 -1.058451
14.97027 0.54379 8.06935 -0.814907 3.724283 -1.420612
13.04304 0.66340 10.66502 0.502333 -2.354402 -2.965563
14.62092 2.52228 13.26379 2.068478 1.726843 2.960884
13.77844 3.38760 9.23752 -2.193928 -1.821330 2.376469
14.32590 5.37134 14.80577 3.294747 0.843070 -1.153243
14.17105 5.35182 11.70664 -1.134440 -4.218555 1.335332
13.59990 0.73759 15.68659 1.426144 3.937068 0.049917
10.82543 2.62727 15.85990 0.696579 -3.236195 -1.177658
12.24312 6.00277 1.66236 4.146874 -0.855211 0.517931
16.88574 8.34412 5.74018 -4.042333 0.336373 -1.713580
14.02563 8.51858 2.48102 -3.277463 -2.532016 0.611178
16.58699 11.57109 5.45194 -3.720452 -0.974984 1.444933
16.25798 9.74092 3.08980 2.534587 1.891253 3.240320
13.95720 9.60865 5.33343 1.522577 -1.440981 -3.246869
10.73431 7.61754 8.16403 -0.466435 -3.554245 -3.677743
11.62379 5.77679 9.82062 3.129729 -2.687460 -0.021366
15.02164 8.54046 15.24364 4.069395 -1.118450 -1.500093
12.60512 9.01802 8.59019 -0.824861 0.896810 3.127273
16.92681 11.19846 15.33978 -3.837751 0.300497 -2.409189
0.84450 8.80255 13.65563 -2.188716 3.272616 -1.355619
15.21189 6.41585 0.52058 -2.743301 2.507053 -2.283261
14.83870 14.34192 5.32048 3.524669 -0.596946 0.619042
13.96683 15.20332 16.91764 -1.535561 -2.766033 1.296012
16.95623 0.05522 5.49098 -3.510636 0.033120 0.080355
0.48649 14.73843 3.40466 -0.417333 4.111314 -0.511301
14.99933 16.36070 2.84013 0.302079 -3.472356 1.010923
14.04735 11.93233 7.52279 0.577920 3.687478 0.089561
11.17304 13.55010 7.62164 0.749784 -3.934478 0.215655
11.95002 11.85489 10.15002 2.156854 -1.213784 -3.092305
16.20253 13.57776 13.32746 -1.770936 2.198721 2.839933
13.63575 14.61726 9.42305 -3.524585 -1.050411 1.182915
16.27333 16.78520 14.08799 -3.392902 0.458535 -1.008503
16.34942 15.64591 11.05684 1.875764 0.701003 3.556751
13.54019 15.31906 12.64200 2.481720 0.959533 -3.220046
14.17181 12.38992 15.48090 1.832051 3.636699 -0.003563
12.03172 14.28462 14.40016 -1.333850 -3.103430 2.029777
2.77777 4.86862 2.92102 -0.162858 -2.580915 0.385863
0.64575 12.32710 1.86320 0.561475 0.717906 -0.167349
5.25487 2.11952 15.97924 0.420719 -2.317829 -0.357257
6.01997 3.94847 7.17376 -2.737121 5.342438 -0.402593
0.60634 11.31071 11.92919 3.651913 0.270554 -0.494885
4.67448 13.56016 16.06822 -0.161350 -0.229003 0.005511
2.13700 15.33494 9.62129 -1.789835 5.241333 1.185526
8.74660 10.80124 4.57754 0.731707 -3.598223 1.231393
8.65216 2.41838 3.14973 -0.760213 -3.086247 -0.238778
7.56130 14.93408 6.50018 1.760732 -2.065291 0.982304
11.90995 0.96090 1.27536 1.032371 0.028303 -0.611090
12.56432 6.83542 4.66266 -8.759575 5.332243 -3.007816
13.56214 7.36875 10.09294 1.106063 -1.042717 -0.670510
13.63975 9.58316 11.43175 -3.183360 0.747418 0.261916
2.01908 3.93559 15.49665 -0.701758 0.913247 0.214234
0.80991 8.56607 10.60671 0.854452 -0.067725 1.282720
8.29956 4.36763 7.21974 2.890778 -3.416396 -1.297105
6.30767 10.14169 16.65760 -2.466760 -3.653029 -1.219135
8.18228 16.17745 2.73232 -0.189624 -1.076558 -3.119329
7.96880 0.00413 4.90361 -0.984716 2.049197 1.934837
4.05855 7.05693 9.69562 -1.667560 -0.223013 -0.212212
1.30038 3.16532 11.80490 2.022160 -0.964774 -0.894989
7.42351 6.80599 13.34752 1.823460 -0.004472 1.177476
4.86507 9.23861 5.08303 -1.365814 -0.164958 1.016925
2.02995 9.37169 1.26982 -1.688004 -1.680417 0.537327
15.50918 6.31423 7.96738 0.311997 -0.914872 0.419182
1.59242 7.89385 7.67037 -0.888471 -1.214186 -0.317069
1.01969 10.76941 8.69707 -0.767148 0.843097 -0.918475
2.84213 13.68872 9.03254 2.843749 -6.800024 -3.190426
7.43298 10.75262 2.64644 -1.643184 -1.550382 -2.953629
7.04462 11.96813 0.19122 2.514968 5.335616 2.151882
9.76726 12.84048 4.73387 4.284024 5.926907 0.666938
8.09554 15.12571 16.16755 1.388658 -0.916854 0.602166
15.14320 13.10804 2.19337 0.555520 0.544997 -0.902364
5.33165 9.80893 9.85060 -0.284204 1.051932 0.737015
7.00869 12.79240 13.81793 -0.805696 -2.015843 -0.268104
12.11985 14.73015 2.61017 -0.647580 2.169443 0.785535
11.72533 1.30268 7.69675 0.746211 0.082080 -1.249387
0.10107 4.74322 13.15668 -3.125123 1.668285 1.748490
14.17533 6.67828 4.84197 13.777553 -0.685548 1.506862
15.29835 10.50427 12.57968 -0.085595 0.796901 4.399725
12.78512 8.35827 16.47318 0.645394 0.552641 -0.021643
11.62193 12.89792 0.35570 0.234822 0.229378 0.540734
3.28669 5.42815 2.15134 0.540998 0.180408 -0.650558
1.69225 12.45895 2.12030 1.558632 -0.596785 -0.246872
4.61905 2.41406 16.82628 -0.075882 -0.174184 0.086901
2.22473 5.59470 3.50170 -0.429940 0.242673 0.590246
0.23737 11.67253 1.10804 0.164142 -1.221768 -1.300011
5.57717 3.01765 15.46309 0.162794 0.283720 -0.274217
6.10106 8.98268 4.66741 0.466761 0.303959 -0.632525
2.28449 10.09412 0.17493 -0.260530 0.888758 -0.091901
15.01476 7.45673 8.51671 0.482689 0.259085 -0.839808
2.43821 8.88760 7.40481 0.872252 -0.139423 0.071170
2.00991 10.46353 9.57530 0.390335 1.006411 -0.492314
3.97818 12.98084 9.14360 1.016157 -1.597172 -0.637986
6.92807 11.99045 2.88160 -0.508081 -0.220833 0.086781
7.27771 12.53672 1.35620 1.142906 2.598183 0.400951
8.50929 13.23724 4.53609 -0.274584 -0.048140 0.334788
6.99247 15.70996 15.68699 -0.358276 -0.825284 -0.442281
14.42878 12.31344 2.96468 -1.151917 0.011466 0.543542
5.89728 10.03971 8.65606 0.905612 -0.128130 -0.014664
6.89533 13.94477 13.16100 0.293134 0.678256 0.385840
11.94392 13.48637 3.05409 0.654813 -0.415103 -0.054190
10.64477 1.05128 8.43551 -0.010784 -0.102015 0.908795
0.35189 5.84007 12.43236 -0.563215 0.401371 -0.233347
13.52444 5.52885 5.10502 3.849678 -2.697775 2.062492
16.00436 10.25718 11.49323 0.560166 -0.581815 0.124362
11.48662 8.11837 16.36718 -0.843317 -0.658391 0.600041
11.72176 11.56339 0.28465 0.407129 -0.357344 -0.760412
6.97966 4.06623 6.74297 -2.197048 0.253742 -0.731612
6.06027 3.77452 8.24607 1.033294 2.370381 0.866742
5.54967 3.09261 6.67576 -0.001900 1.944342 -2.727279
16.94695 11.44914 12.74029 0.083942 1.038991 0.787661
1.38251 12.07482 11.97882 0.414063 0.356858 -0.062887
0.07492 11.41048 11.00132 -0.162466 0.424689 -0.639997
5.73125 13.51015 15.74916 -0.822338 0.262719 0.021734
4.31098 14.59555 16.01628 -0.134564 -0.063499 -0.119804
4.61016 13.21991 0.10922 -0.078880 0.057232 0.029541
1.48477 14.58284 9.19280 -2.559504 1.339116 0.550392
2.51196 15.99860 8.83333 0.048700 0.311910 -0.029411
2.98239 14.86946 10.13087 0.272309 2.019711 2.234733
7.85639 10.27831 4.26137 -0.199631 -1.118263 1.390523
8.48026 11.48100 5.35314 -1.204363 -0.822355 0.813064
9.16348 11.38786 3.74512 -0.345792 -1.543791 -0.100820
9.56506 2.40173 3.75140 -0.011905 -0.767977 -0.976971
8.81268 1.86891 2.21588 0.751951 -0.100127 0.585768
8.39763 3.45501 2.97603 0.924641 0.114116 0.204068
6.92936 15.51293 7.13896 -1.355306 0.586274 1.337956
7.34936 14.08969 5.83863 -0.495200 -0.798488 -0.020568
6.96320 15.45441 5.74954 -0.450720 0.501568 -0.572364
12.60555 1.13231 2.11526 -0.126370 -0.034070 -0.173634
10.92351 1.29072 1.53305 -0.729863 0.268479 0.256114
11.89994 16.89937 1.02584 -0.075669 -0.241281 -0.162316
13.04704 6.09241 3.99425 -3.701073 -0.339188 -2.542753
12.92870 6.73942 5.69729 -3.449926 0.771107 1.935524
11.48034 6.69394 4.66548 -1.001554 -0.609557 0.232291
14.08494 8.29400 9.95956 0.600143 -0.075789 -0.632570
12.93140 7.42977 10.97773 -0.514819 -0.499871 -0.376479
14.25823 6.55832 10.20269 0.501749 -0.545570 0.335995
13.43017 10.09156 12.40197 -1.206496 -0.412482 -1.027390
13.79084 8.54266 11.61221 0.252190 0.016466 0.964973
14.52936 9.99565 10.99821 -0.728362 -0.015344 -1.673900
2.25630 4.20276 14.46130 -0.550652 -0.264865 0.369305
2.90204 3.57834 16.01096 -0.004915 -0.015525 0.058292
1.25758 3.17468 15.51513 -0.792089 -0.079538 -0.175152
1.35883 7.62113 10.57055 -0.269201 -0.182351 0.131981
16.74216 8.36816 10.69551 -0.282261 -0.155321 0.020308
1.01240 9.08354 9.66243 -0.363121 -0.847156 0.479925
7.88262 5.14644 6.53777 -0.701799 -1.568326 -3.868609
7.71201 4.30981 8.14751 -0.650111 -3.144698 1.113863
9.39002 4.56541 7.41953 2.478170 -3.392368 -1.487938
5.68446 11.04813 16.42703 -0.408911 -2.137190 -0.624575
7.35667 10.35382 16.46274 0.270130 -1.704054 -0.659355
5.96689 9.32328 16.03470 -0.259920 -0.589004 -0.442297
8.72174 15.96814 1.80713 0.000714 -0.246937 -0.453913
8.65557 0.01877 3.21814 0.257963 -0.293029 -1.123590
8.23119 15.30759 3.37900 0.457108 -0.386070 -0.268230
9.02253 16.92477 4.68322 0.442479 -0.233133 0.772355
7.42535 16.14622 4.49775 0.056286 0.592316 0.682265
7.82598 0.05747 5.97531 0.143569 0.249829 0.307848
4.82973 6.31461 9.81448 -0.074746 -0.256443 0.396683
4.46257 7.90761 9.15038 -0.344589 -0.172259 0.080162
3.67998 7.35566 10.67827 0.028866 0.113601 0.072823
1.42792 2.09198 11.65618 0.369510 0.077443 -0.053205
1.58173 3.38329 12.84688 0.353481 -0.527938 -0.627696
0.26564 3.43920 11.62352 0.232555 -0.601263 -0.650672
6.56138 6.89777 14.02353 0.640277 -0.050711 -0.345640
7.41100 7.55604 12.54655 0.966772 -0.699393 0.529534
7.43077 5.84486 12.88753 0.157802 -0.816099 -0.188836
-----------------------------------------------------------------------------------
total drift: 0.039260 0.032522 -0.066826
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.5766158639 eV
energy without entropy= -1799.5203731022 energy(sigma->0) = -1799.55786828
d Force = 0.3196556E-01[ 0.319E-01, 0.320E-01] d Energy = 0.3199417E-01-0.286E-04
d Force =-0.5268511E-01[-0.528E-01,-0.526E-01] d Ewald =-0.5268477E-01-0.333E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 90 -------------------------------------------
--------------------------------------------
Iteration 90( 1) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 90( 2) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 90( 3) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 90( 4) number of electron 1312.0000233 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.2702662 -503.8586927 -539.3347551 -5.7082873 -3.5609788 39.6625144
in kB -172.6002080 -164.3132455 -175.8823362 -1.8615283 -1.1612700 12.9343337
external PRESSURE = -170.9319299 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.01 kB
total pressure = -167.93 kB
Total+kin. -169.486 -161.352 -172.941 -2.100 -0.946 12.910
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12387 1.34280 16.78455 0.195254 -0.703616 0.038994
4.13842 1.63351 6.54851 -2.298768 -0.960938 -1.475914
1.38022 3.74850 1.97391 -1.220058 -0.292630 -0.737463
4.15894 4.05747 4.13742 0.825102 0.485648 1.260588
1.77554 1.76767 8.61534 0.001283 0.963959 0.076092
4.09135 1.03197 14.66336 -0.970985 -0.755043 -1.357182
2.40355 4.13143 10.64701 0.705074 0.849903 -1.556385
4.58055 3.98383 13.03498 0.254388 -0.083801 -0.446588
1.39591 5.48014 16.38523 -1.159743 1.124766 0.773207
4.99547 5.44608 6.84514 -2.427119 1.315022 -1.063027
0.97948 10.59741 2.66096 -0.662546 -0.143185 2.178271
3.99397 10.73318 3.83819 -1.118986 1.026248 -1.780060
2.63038 6.34592 8.69316 0.753352 -2.301864 -0.136582
3.99813 6.59550 15.27516 -0.745578 0.401444 0.545661
1.40052 9.62002 12.04614 1.100112 -0.689481 1.706852
4.21264 9.19463 13.33898 -0.224590 0.321769 -0.534386
1.24361 13.26375 0.27443 -0.173708 1.165422 -0.989223
4.00831 13.25926 5.88384 -1.356429 -0.478877 -0.240578
1.52750 15.85468 2.12680 -0.340273 0.237788 -0.131828
4.10605 16.17482 4.30102 -0.356700 0.048990 -0.368962
1.48738 12.63324 7.77703 -0.664456 -0.324493 -3.342306
3.63011 12.44594 15.00131 -1.501186 -0.760059 -1.319593
1.20459 16.34087 10.87246 -2.698319 2.433238 2.580482
3.83719 15.29355 12.83289 -0.687486 -0.099371 0.268627
6.88003 1.21194 16.74657 0.806406 -0.836376 0.209046
8.16562 2.78700 6.40813 1.682924 -4.947756 -1.638290
7.01186 3.81299 2.00497 -0.763563 0.390925 -1.095663
10.05953 4.15637 4.24817 0.549881 -0.124958 -0.436396
6.65138 1.48772 8.77230 1.001704 -1.280766 1.434565
9.64423 1.55847 14.56483 0.092764 0.147085 -0.412178
7.19013 3.98466 11.03378 0.132872 -0.609975 0.459931
9.97640 4.17285 12.52915 0.317957 0.328284 0.176640
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7.35665 10.35376 16.46252 0.269918 -1.703426 -0.659163
5.96676 9.32309 16.03497 -0.259627 -0.589740 -0.443663
8.72181 15.96821 1.80715 -0.000018 -0.247205 -0.453566
8.65577 0.01867 3.21803 0.258219 -0.290352 -1.120826
8.23115 15.30766 3.37891 0.457382 -0.387453 -0.267201
9.02244 16.92471 4.68345 0.446135 -0.234092 0.770593
7.42518 16.14620 4.49772 0.057608 0.593338 0.682836
7.82585 0.05745 5.97528 0.143103 0.249688 0.310731
4.82971 6.31470 9.81450 -0.071596 -0.260003 0.397189
4.46254 7.90741 9.15014 -0.344528 -0.171318 0.081594
3.67989 7.35554 10.67832 0.029834 0.114355 0.071665
1.42787 2.09194 11.65635 0.369212 0.078772 -0.054541
1.58212 3.38305 12.84690 0.351000 -0.526250 -0.630035
0.26581 3.43933 11.62349 0.230994 -0.600869 -0.650101
6.56139 6.89780 14.02378 0.641666 -0.049992 -0.348951
7.41138 7.55575 12.54623 0.964508 -0.699576 0.532013
7.43069 5.84503 12.88765 0.157620 -0.825533 -0.192052
-----------------------------------------------------------------------------------
total drift: 0.036676 0.031876 -0.067673
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.6089480337 eV
energy without entropy= -1799.5533289308 energy(sigma->0) = -1799.59040833
d Force = 0.3230981E-01[ 0.323E-01, 0.324E-01] d Energy = 0.3233217E-01-0.224E-04
d Force =-0.5196990E-01[-0.521E-01,-0.519E-01] d Ewald =-0.5197029E-01 0.395E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 91 -------------------------------------------
--------------------------------------------
Iteration 91( 1) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 91( 2) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 91( 3) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 91( 4) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 91( 5) number of electron 1312.0000233 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.2744620 -503.8708088 -539.3297669 -5.7051030 -3.5688351 39.6371229
in kB -172.6015763 -164.3171966 -175.8807095 -1.8604899 -1.1638320 12.9260533
external PRESSURE = -170.9331608 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.01 kB
total pressure = -167.92 kB
Total+kin. -169.481 -161.346 -172.935 -2.101 -0.948 12.903
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12388 1.34274 16.78457 0.195265 -0.702324 0.038442
4.13838 1.63351 6.54853 -2.296691 -0.960330 -1.475069
1.38018 3.74847 1.97391 -1.219656 -0.292723 -0.737344
4.15892 4.05748 4.13739 0.826841 0.484595 1.260593
1.77554 1.76767 8.61539 0.000802 0.963292 0.076327
4.09130 1.03196 14.66337 -0.970661 -0.755188 -1.356617
2.40355 4.13138 10.64700 0.706058 0.851471 -1.557653
4.58049 3.98384 13.03493 0.255099 -0.083813 -0.445797
1.39593 5.48012 16.38527 -1.160107 1.124174 0.772197
4.99549 5.44605 6.84510 -2.427795 1.316651 -1.063436
0.97946 10.59743 2.66095 -0.661755 -0.142871 2.179111
3.99399 10.73320 3.83820 -1.119695 1.026432 -1.780814
2.63040 6.34597 8.69316 0.753118 -2.303393 -0.136490
3.99814 6.59553 15.27515 -0.745694 0.400355 0.545572
1.40046 9.61999 12.04610 1.101162 -0.689139 1.707477
4.21265 9.19460 13.33901 -0.225134 0.322039 -0.535823
1.24358 13.26374 0.27442 -0.172147 1.164474 -0.987261
4.00834 13.25924 5.88382 -1.356473 -0.479126 -0.240658
1.52747 15.85467 2.12677 -0.338163 0.238133 -0.132760
4.10597 16.17479 4.30101 -0.355825 0.048809 -0.369149
1.48740 12.63324 7.77699 -0.662926 -0.324281 -3.340999
3.63016 12.44597 15.00132 -1.502698 -0.761015 -1.320489
1.20462 16.34086 10.87246 -2.698932 2.433869 2.579152
3.83713 15.29361 12.83291 -0.687219 -0.099350 0.268526
6.87998 1.21196 16.74658 0.807193 -0.836494 0.208902
8.16562 2.78698 6.40809 1.684153 -4.947081 -1.636017
7.01186 3.81296 2.00494 -0.761900 0.390899 -1.094817
10.05948 4.15637 4.24815 0.550556 -0.123312 -0.436128
6.65133 1.48771 8.77234 1.001598 -1.279680 1.432944
9.64420 1.55850 14.56482 0.091675 0.146686 -0.412152
7.19012 3.98467 11.03379 0.132896 -0.610422 0.459983
9.97643 4.17285 12.52914 0.317999 0.328629 0.176845
6.73049 6.66248 0.02238 0.720256 -0.244383 0.585287
9.77689 6.67268 6.79581 2.003276 3.018519 -0.300252
6.05902 9.65028 1.45508 -2.260138 -1.635016 0.412220
10.02269 9.58440 5.20595 0.944452 -0.440027 0.543490
7.09482 6.38506 8.92389 -1.917725 1.686787 1.523613
8.99100 7.03161 14.35525 1.986926 -0.042369 0.723895
6.78077 9.00785 11.19341 2.224149 0.073741 0.575016
9.73935 10.00213 12.45748 0.171676 -0.311389 -0.561715
8.04809 13.04920 15.66579 2.370924 0.923825 -0.761644
10.01627 12.21500 6.76003 0.498133 -0.221164 2.985277
6.37927 16.55798 2.34527 -1.633287 0.367387 -1.295187
7.28021 1.58495 4.11653 -2.015078 0.117569 0.076844
7.09616 13.61691 7.76489 0.346929 -1.847727 1.870450
10.46334 13.16971 13.94185 0.141935 -0.210742 0.195079
6.57680 15.69278 10.38968 0.703434 -0.875292 -0.542244
9.59488 15.92192 12.30564 0.391101 -0.358078 0.000256
12.48525 1.94901 16.78337 0.810256 1.021448 -1.355877
16.02344 1.43904 6.61806 0.306389 -0.074352 0.284026
12.97391 4.37075 2.17301 -0.664225 -0.481374 -1.644240
15.86379 3.83993 4.27245 1.259736 -0.255995 0.292970
13.43767 1.47244 8.95198 1.410935 0.186507 2.370813
15.24577 1.38197 14.76251 -0.679207 -0.581749 0.052092
12.79713 4.42152 10.67440 -0.617918 0.466202 -0.219717
14.98703 4.45841 13.25752 -2.432051 0.698428 0.182782
13.58695 7.26068 1.11447 0.695888 -0.908967 1.188644
15.95450 6.64696 5.90615 4.244065 0.600077 0.224157
12.95566 8.57700 4.05535 0.141583 4.321333 -2.312630
15.87245 9.80491 4.92757 0.671861 -0.349369 -0.933883
12.47297 7.05275 8.59842 -4.105685 2.332456 2.388467
15.51055 6.68270 15.65419 -0.384622 -0.355566 0.162850
12.18873 9.87466 10.27074 -2.346388 0.390764 -2.893588
16.31150 9.70964 14.27143 2.231393 -1.337515 2.320592
13.00895 13.74283 15.99235 1.335702 0.144049 -1.283161
15.55899 12.87175 6.47689 0.187459 0.603136 -0.073860
14.09943 14.92557 1.84295 0.356337 0.832012 -0.628127
16.05127 15.64107 4.31422 0.056111 -0.252523 -1.069589
12.71511 12.95776 8.67152 -0.762698 0.012442 0.405769
15.96232 12.85929 15.13287 0.202544 -0.351467 0.226812
12.74190 15.72458 10.85462 0.389048 0.528913 0.226510
15.55628 15.38875 12.82106 0.340472 -0.099910 -0.969494
0.33751 16.97264 1.02318 3.868173 0.448201 -0.134387
3.19266 2.99809 5.50968 3.808334 -1.090761 -0.590918
2.26510 2.50919 0.79965 -4.058160 -0.360912 0.849231
4.97419 5.58214 4.98495 -1.455413 -2.713039 2.026227
5.56611 2.98096 3.19341 -1.220931 7.209539 -0.503767
2.81700 0.57614 7.54446 0.185663 4.119572 0.352186
0.40328 2.60100 7.47260 0.042981 -3.906341 0.572741
0.92019 1.10326 10.22150 2.047174 -2.529263 -2.780742
3.98507 2.09315 12.97771 1.348492 1.943344 3.171637
3.04309 3.05577 9.23501 -3.843945 -0.946749 1.411632
4.06597 4.68287 14.77922 3.096150 3.342944 -3.367305
6.49717 4.10849 12.84562 -2.876658 -0.747559 -3.222894
3.80829 4.98135 11.62512 -0.759111 -3.916665 1.416469
2.18812 0.49826 15.28810 1.349604 2.523266 1.927655
16.53608 2.37369 15.99265 0.202904 -3.965287 -0.851457
0.42038 4.96762 0.90855 3.903602 -1.193705 -0.715379
4.82012 12.46894 4.30145 -3.018235 -1.149569 2.253983
4.24990 10.17032 1.98707 3.634388 0.767202 2.684379
2.09089 10.81403 4.20954 1.887311 -0.926697 -3.862345
3.25170 5.10741 7.45316 2.516308 3.293034 0.847572
1.46302 5.48592 9.85557 3.731369 -1.031053 -0.729615
3.09834 7.77886 14.06713 4.663483 -0.001084 1.147674
4.72144 10.70964 14.65355 -3.476426 -0.070547 -2.353928
5.84058 8.26164 12.70018 -3.416715 4.809997 -1.978408
3.28441 9.88879 11.90736 -1.484717 -2.107934 3.571651
2.91060 6.55413 16.80361 -0.209286 -1.708735 -3.854330
0.31241 6.41699 15.15862 -1.773200 -0.550885 4.535746
3.33628 15.05511 5.61016 3.134780 -1.126692 -2.305502
2.44849 14.65337 0.89790 -3.900911 -0.230646 1.295830
5.14188 0.53488 5.29156 -4.356515 -0.993233 1.262875
5.27884 15.27872 3.15308 -0.458486 3.848259 1.074600
2.75274 0.01777 3.15929 0.391277 -3.866988 0.274758
2.36257 12.28182 6.13153 1.976179 2.995329 2.801169
16.84153 13.64980 7.62880 1.063029 -3.324474 -1.817127
3.09645 13.44841 13.37562 2.175942 1.398649 1.670432
4.92188 16.27743 14.17847 -3.706728 1.322202 -1.789639
4.85992 14.87206 11.13889 0.988768 2.164655 1.782625
2.21486 16.42464 12.54230 1.338698 -2.326533 -2.581280
2.05533 11.95436 16.04065 2.227550 3.626405 0.387954
16.70258 14.04060 16.42635 1.625349 -3.946598 -1.215992
6.17127 16.62927 0.52306 1.185807 3.167544 1.970129
9.56629 2.59749 5.25812 -0.742587 2.935259 4.371395
7.90466 2.31203 1.09831 -5.085261 0.380309 -4.282003
10.91084 5.49898 5.58103 -3.832145 -0.969884 0.432123
11.54448 3.33316 3.09701 0.823371 3.606637 0.253672
8.43302 4.95510 3.12139 0.234318 0.174937 0.269284
8.18378 1.43267 7.68988 -3.155819 2.430799 0.092847
5.29505 2.54879 7.90767 -2.175657 -10.129137 3.095250
5.98199 16.75929 8.91099 2.395319 1.387707 2.476895
8.83161 2.86859 13.42602 4.029783 -0.024308 0.464719
7.18105 2.09261 10.55954 -1.144998 2.864848 -2.597800
10.41303 5.74941 13.71945 -2.987713 -0.736057 -1.073476
11.67047 3.31735 11.87510 -1.209670 3.756798 -0.898778
8.97419 4.70884 11.01917 -2.117075 -2.605204 2.867602
8.15426 0.51954 15.38293 0.557604 3.925147 0.889783
6.13589 4.84155 0.50468 2.490101 2.208582 1.330387
8.95909 7.96641 5.66804 3.749541 0.322524 1.360079
6.46155 7.75606 1.65146 -0.209928 1.227434 -3.394457
10.80291 10.47150 6.67502 -2.684709 1.683547 -2.223922
11.26693 9.37711 3.69204 1.123072 -1.138147 3.807562
8.48322 5.58333 7.81546 1.832418 15.339441 7.698173
5.79266 7.00955 7.72009 1.593807 -3.634291 0.031260
6.14460 4.99816 9.86871 4.204238 -0.082195 1.206590
9.69480 8.95165 14.20829 -0.921362 -1.375876 -2.558402
7.89428 7.69865 10.21301 -3.546982 -0.166401 -0.665140
10.88901 11.70072 12.64645 -2.836108 -0.319952 2.359151
10.59961 9.00733 11.05391 0.993363 3.911598 1.715450
7.91918 10.46490 11.86372 1.472781 -3.940030 -0.077869
8.62740 6.65689 16.34086 -2.943056 0.819969 -1.839500
5.69606 7.36040 15.60874 -2.100735 -3.083763 2.235618
6.70978 2.66706 5.42793 4.268916 -2.611578 -1.726572
5.95450 1.15656 3.01181 3.050972 -6.402601 -0.759168
8.21573 12.02547 7.52157 1.080486 3.280267 -0.814233
5.12550 13.11489 7.61350 1.539260 0.607647 -2.602067
9.08498 14.32706 13.26520 4.335675 1.388909 -1.134289
7.57184 14.23490 9.60821 -3.136173 1.656835 -1.716281
10.64610 0.23882 13.46215 -4.025377 0.185238 0.020666
10.75535 15.37535 10.79202 1.592026 1.727689 3.104328
7.80113 16.73407 11.66735 0.799890 -3.545633 -1.238301
9.77285 12.43018 15.47079 -2.070845 2.127198 -3.021759
14.91257 2.59453 5.48910 3.799822 0.313002 -0.267523
13.57730 3.44058 0.49733 -3.139539 -0.819322 1.855832
16.95327 5.11050 5.28447 -3.623883 -0.022818 -0.958025
0.10498 2.79652 3.13807 -0.200952 3.900563 -0.006265
14.55309 4.96329 3.27923 -0.710315 -4.013034 -1.056916
14.97026 0.54370 8.06925 -0.814414 3.724419 -1.420944
13.04301 0.66334 10.66496 0.502562 -2.354532 -2.965625
14.62096 2.52232 13.26399 2.067977 1.725766 2.960033
13.77830 3.38767 9.23737 -2.192842 -1.821324 2.376735
14.32602 5.37133 14.80585 3.294287 0.842785 -1.154419
14.17111 5.35189 11.70662 -1.134778 -4.219032 1.335651
13.59974 0.73777 15.68659 1.425821 3.935323 0.050699
10.82547 2.62723 15.86001 0.697578 -3.236294 -1.176722
12.24309 6.00281 1.66244 4.148030 -0.857297 0.517600
16.88569 8.34401 5.74020 -4.041083 0.337143 -1.713371
14.02554 8.51876 2.48109 -3.275835 -2.532463 0.611067
16.58688 11.57123 5.45192 -3.719997 -0.975158 1.445137
16.25791 9.74095 3.08989 2.534589 1.890916 3.240667
13.95725 9.60853 5.33346 1.523050 -1.440182 -3.245911
10.73424 7.61751 8.16406 -0.464521 -3.554431 -3.677879
11.62380 5.77668 9.82062 3.129997 -2.685994 -0.021814
15.02175 8.54050 15.24366 4.069549 -1.118171 -1.500729
12.60513 9.01803 8.59015 -0.824678 0.894887 3.127685
16.92674 11.19849 15.33982 -3.838511 0.301987 -2.409056
0.84455 8.80254 13.65558 -2.188739 3.272712 -1.355520
15.21179 6.41587 0.52048 -2.741733 2.506631 -2.282048
14.83871 14.34185 5.32048 3.524190 -0.595261 0.617188
13.96680 15.20327 16.91786 -1.536937 -2.766323 1.296716
16.95621 0.05525 5.49098 -3.511601 0.032402 0.079548
0.48647 14.73856 3.40474 -0.419388 4.110737 -0.510894
14.99940 16.36055 2.84006 0.297961 -3.473019 1.009451
14.04724 11.93243 7.52283 0.577759 3.686788 0.089177
11.17303 13.55005 7.62160 0.749444 -3.934217 0.216160
11.95018 11.85497 10.15012 2.155719 -1.214489 -3.092471
16.20255 13.57785 13.32754 -1.772204 2.197883 2.840677
13.63563 14.61723 9.42298 -3.524339 -1.050475 1.183283
16.27322 16.78525 14.08785 -3.392894 0.457973 -1.007459
16.34936 15.64606 11.05681 1.875230 0.699830 3.558246
13.54018 15.31918 12.64189 2.481776 0.958573 -3.219072
14.17178 12.38995 15.48094 1.828349 3.638732 -0.002055
12.03165 14.28461 14.40016 -1.332066 -3.104800 2.033399
2.77788 4.86858 2.92107 -0.165746 -2.584042 0.384727
0.64598 12.32714 1.86321 0.559359 0.717637 -0.167110
5.25491 2.11944 15.97925 0.414625 -2.317602 -0.350834
6.02002 3.94877 7.17364 -2.744109 5.333733 -0.404138
0.60648 11.31074 11.92919 3.670580 0.268175 -0.505728
4.67438 13.56014 16.06804 -0.152933 -0.221506 0.010122
2.13697 15.33507 9.62133 -1.783322 5.249015 1.191952
8.74668 10.80108 4.57763 0.738598 -3.602205 1.214671
8.65223 2.41825 3.14959 -0.754371 -3.088797 -0.238152
7.56132 14.93399 6.50014 1.763323 -2.072685 0.967928
11.91003 0.96092 1.27534 1.049363 0.023346 -0.608438
12.56407 6.83529 4.66257 -8.740075 5.322321 -3.002097
13.56216 7.36871 10.09306 1.088191 -1.047147 -0.669666
13.63973 9.58310 11.43170 -3.198624 0.763719 0.276096
2.01907 3.93554 15.49650 -0.701834 0.922723 0.213927
0.80981 8.56608 10.60678 0.858061 -0.070959 1.275201
8.29967 4.36760 7.21976 2.901048 -3.396016 -1.292948
6.30772 10.14154 16.65758 -2.477561 -3.637169 -1.218270
8.18228 16.17759 2.73232 -0.188817 -1.079606 -3.124400
7.96880 0.00389 4.90376 -0.995325 2.052293 1.926955
4.05863 7.05685 9.69573 -1.675960 -0.217010 -0.213950
1.30056 3.16542 11.80477 2.025839 -0.968795 -0.884926
7.42338 6.80586 13.34757 1.821899 0.016521 1.182861
4.86520 9.23862 5.08292 -1.372845 -0.163890 1.020255
2.03003 9.37163 1.26997 -1.688842 -1.679098 0.536482
15.50913 6.31416 7.96740 0.306907 -0.904081 0.423437
1.59242 7.89385 7.67036 -0.889119 -1.215618 -0.316425
1.01964 10.76937 8.69702 -0.758488 0.841945 -0.911130
2.84226 13.68869 9.03249 2.854636 -6.806911 -3.186433
7.43299 10.75267 2.64645 -1.645879 -1.540426 -2.949811
7.04463 11.96817 0.19117 2.509735 5.325556 2.140956
9.76729 12.84048 4.73393 4.286281 5.925988 0.668124
8.09551 15.12579 16.16755 1.389821 -0.918089 0.601658
15.14315 13.10804 2.19321 0.561815 0.552577 -0.910042
5.33154 9.80889 9.85064 -0.282654 1.051702 0.734669
7.00878 12.79236 13.81800 -0.804291 -2.021956 -0.266454
12.11980 14.73019 2.61010 -0.648281 2.169090 0.783979
11.72533 1.30279 7.69673 0.747583 0.083154 -1.251432
0.10106 4.74331 13.15672 -3.122039 1.664671 1.747154
14.17543 6.67824 4.84201 13.757595 -0.686597 1.504418
15.29847 10.50428 12.57972 -0.091039 0.799047 4.409762
12.78515 8.35819 16.47320 0.654254 0.555386 -0.021383
11.62203 12.89796 0.35567 0.232356 0.227596 0.540675
3.28613 5.42848 2.15138 0.544692 0.181483 -0.653547
1.69253 12.45888 2.12005 1.560864 -0.597850 -0.246604
4.61905 2.41383 16.82664 -0.071884 -0.175356 0.080419
2.22462 5.59449 3.50152 -0.432388 0.245077 0.594168
0.23838 11.67206 1.10806 0.164966 -1.223081 -1.302479
5.57699 3.01753 15.46304 0.163390 0.286015 -0.274495
6.10083 8.98266 4.66715 0.473899 0.302478 -0.635144
2.28408 10.09437 0.17516 -0.260158 0.887839 -0.092173
15.01485 7.45724 8.51696 0.486761 0.248714 -0.844302
2.43824 8.88748 7.40489 0.873397 -0.137555 0.070705
2.01055 10.46378 9.57528 0.381508 1.007382 -0.498870
3.97840 12.98044 9.14326 1.007309 -1.596756 -0.641115
6.92801 11.99097 2.88138 -0.504836 -0.229519 0.085322
7.27762 12.53683 1.35576 1.144442 2.600944 0.408553
8.50941 13.23716 4.53601 -0.277010 -0.047276 0.334495
6.99222 15.70948 15.68695 -0.358910 -0.823573 -0.442209
14.42923 12.31344 2.96426 -1.158981 0.004132 0.551205
5.89708 10.03978 8.65597 0.904619 -0.128509 -0.012605
6.89460 13.94426 13.16077 0.293381 0.683550 0.383625
11.94400 13.48646 3.05394 0.654020 -0.416758 -0.052198
10.64489 1.05064 8.43528 -0.012237 -0.102887 0.909731
0.35130 5.84020 12.43232 -0.562457 0.402086 -0.234072
13.52478 5.52877 5.10546 3.846268 -2.690729 2.060237
16.00438 10.25735 11.49371 0.565391 -0.584173 0.114681
11.48707 8.11786 16.36688 -0.851332 -0.660401 0.599168
11.72223 11.56347 0.28440 0.406907 -0.356229 -0.759078
6.97938 4.06607 6.74245 -2.190357 0.257014 -0.730753
6.05958 3.77500 8.24599 1.032846 2.367932 0.865431
5.54971 3.09299 6.67528 -0.002652 1.946824 -2.719105
16.94810 11.44951 12.74013 0.066217 1.040856 0.807884
1.38279 12.07476 11.97859 0.415094 0.355545 -0.063811
0.07488 11.41087 11.00177 -0.166855 0.424789 -0.648268
5.73157 13.51029 15.74917 -0.832259 0.263711 0.023464
4.31066 14.59576 16.01681 -0.131508 -0.071112 -0.120783
4.61021 13.21958 0.10908 -0.078803 0.057856 0.026639
1.48481 14.58311 9.19274 -2.557121 1.338774 0.550463
2.51217 15.99904 8.83348 0.045786 0.306705 -0.024921
2.98245 14.87019 10.13153 0.262321 2.019110 2.223897
7.85637 10.27846 4.26181 -0.203321 -1.121242 1.386091
8.48029 11.48061 5.35264 -1.207469 -0.808201 0.829266
9.16362 11.38812 3.74530 -0.347713 -1.548777 -0.099029
9.56512 2.40147 3.75157 -0.014638 -0.770550 -0.978172
8.81273 1.86835 2.21574 0.750673 -0.093942 0.590500
8.39840 3.45523 2.97669 0.918404 0.113859 0.197430
6.92953 15.51266 7.13870 -1.361990 0.592678 1.345621
7.34943 14.08920 5.83880 -0.494020 -0.793205 -0.017706
6.96306 15.45439 5.74935 -0.447079 0.496474 -0.568003
12.60599 1.13228 2.11533 -0.133225 -0.035309 -0.179997
10.92396 1.29106 1.53258 -0.741219 0.271208 0.261261
11.89996 16.89935 1.02575 -0.076495 -0.239078 -0.161650
13.04689 6.09196 3.99391 -3.700501 -0.332333 -2.531535
12.92816 6.73991 5.69761 -3.446442 0.768951 1.923836
11.47993 6.69390 4.66578 -0.998305 -0.608411 0.230260
14.08473 8.29359 9.95969 0.607660 -0.061985 -0.634088
12.93112 7.42979 10.97767 -0.513604 -0.498707 -0.377058
14.25780 6.55831 10.20294 0.508959 -0.553164 0.336232
13.42969 10.09173 12.40227 -1.200977 -0.418293 -1.040002
13.79134 8.54319 11.61251 0.252219 -0.000563 0.966012
14.52893 9.99563 10.99828 -0.716805 -0.008331 -1.677434
2.25613 4.20310 14.46119 -0.549491 -0.266005 0.370162
2.90179 3.57857 16.01111 0.000470 -0.017832 0.058742
1.25775 3.17478 15.51502 -0.797354 -0.084851 -0.175359
1.35903 7.62124 10.56979 -0.271405 -0.180687 0.135959
16.74210 8.36790 10.69530 -0.282146 -0.155269 0.020415
1.01256 9.08335 9.66233 -0.364981 -0.844914 0.482362
7.88214 5.14626 6.53704 -0.692463 -1.573889 -3.852631
7.71174 4.30870 8.14749 -0.639939 -3.134522 1.106489
9.39111 4.56519 7.41904 2.452402 -3.386632 -1.488236
5.68365 11.04808 16.42652 -0.395389 -2.147611 -0.618400
7.35663 10.35369 16.46230 0.269344 -1.702947 -0.659067
5.96664 9.32290 16.03525 -0.259626 -0.590512 -0.444778
8.72188 15.96828 1.80717 -0.000641 -0.247479 -0.454075
8.65597 0.01858 3.21791 0.258640 -0.287170 -1.117830
8.23110 15.30773 3.37882 0.457489 -0.389181 -0.265802
9.02236 16.92464 4.68368 0.450371 -0.234955 0.768766
7.42501 16.14618 4.49768 0.058753 0.594077 0.683370
7.82572 0.05743 5.97524 0.142541 0.249506 0.313934
4.82968 6.31479 9.81453 -0.068412 -0.263513 0.397734
4.46251 7.90721 9.14990 -0.344492 -0.170380 0.083026
3.67979 7.35542 10.67838 0.030803 0.115121 0.070508
1.42782 2.09191 11.65651 0.368519 0.079400 -0.055811
1.58251 3.38281 12.84691 0.348898 -0.524520 -0.631757
0.26597 3.43947 11.62347 0.228199 -0.600194 -0.649815
6.56141 6.89783 14.02404 0.642984 -0.049249 -0.352175
7.41176 7.55545 12.54591 0.962184 -0.699760 0.534392
7.43061 5.84521 12.88776 0.157538 -0.834908 -0.195247
-----------------------------------------------------------------------------------
total drift: 0.036911 0.028695 -0.065002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.6415543903 eV
energy without entropy= -1799.5849819789 energy(sigma->0) = -1799.62269692
d Force = 0.3265734E-01[ 0.326E-01, 0.327E-01] d Energy = 0.3260636E-01 0.510E-04
d Force =-0.5125879E-01[-0.514E-01,-0.512E-01] d Ewald =-0.5125882E-01 0.211E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 92 -------------------------------------------
--------------------------------------------
Iteration 92( 1) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 92( 2) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 92( 3) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 92( 4) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 92( 5) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 92( 6) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 92( 7) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 92( 8) number of electron 1312.0000232 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.3048903 -503.8911015 -539.3732451 -5.6949296 -3.5684446 39.6043423
in kB -172.6114993 -164.3238143 -175.8948882 -1.8571722 -1.1637047 12.9153632
external PRESSURE = -170.9434006 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.02 kB
total pressure = -167.92 kB
Total+kin. -169.484 -161.343 -172.944 -2.100 -0.946 12.893
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12390 1.34268 16.78458 0.194896 -0.701184 0.038052
4.13835 1.63350 6.54854 -2.294868 -0.959448 -1.474186
1.38014 3.74844 1.97391 -1.219034 -0.292539 -0.736721
4.15890 4.05748 4.13735 0.827907 0.484725 1.261003
1.77553 1.76768 8.61544 0.000489 0.963014 0.076265
4.09125 1.03195 14.66338 -0.970112 -0.755162 -1.356298
2.40356 4.13134 10.64699 0.707139 0.853064 -1.558851
4.58043 3.98386 13.03489 0.255806 -0.083548 -0.445244
1.39594 5.48011 16.38531 -1.160080 1.123615 0.771245
4.99552 5.44603 6.84507 -2.428855 1.318611 -1.063940
0.97945 10.59745 2.66095 -0.661320 -0.142734 2.180249
3.99401 10.73322 3.83821 -1.120537 1.026186 -1.781157
2.63043 6.34602 8.69317 0.753219 -2.304909 -0.136489
3.99816 6.59556 15.27514 -0.746248 0.399242 0.545110
1.40041 9.61996 12.04606 1.102550 -0.688799 1.708009
4.21266 9.19456 13.33904 -0.225249 0.322296 -0.537346
1.24355 13.26373 0.27440 -0.171779 1.164276 -0.986804
4.00838 13.25923 5.88379 -1.356686 -0.479398 -0.240513
1.52744 15.85467 2.12674 -0.337465 0.237870 -0.132624
4.10589 16.17477 4.30100 -0.354975 0.048885 -0.369494
1.48743 12.63324 7.77694 -0.663127 -0.323853 -3.340088
3.63021 12.44600 15.00132 -1.503821 -0.762267 -1.321541
1.20465 16.34086 10.87246 -2.700045 2.434440 2.579269
3.83707 15.29366 12.83294 -0.686766 -0.099737 0.268353
6.87993 1.21197 16.74660 0.808127 -0.836880 0.208435
8.16562 2.78696 6.40805 1.685303 -4.946057 -1.633859
7.01187 3.81294 2.00492 -0.760049 0.389634 -1.093830
10.05944 4.15637 4.24813 0.551044 -0.123388 -0.435937
6.65127 1.48770 8.77238 1.001203 -1.278353 1.431379
9.64417 1.55854 14.56482 0.091491 0.146487 -0.411392
7.19012 3.98468 11.03380 0.132787 -0.610544 0.460187
9.97647 4.17285 12.52913 0.317660 0.328810 0.177293
6.73049 6.66249 0.02238 0.719874 -0.244708 0.585444
9.77688 6.67272 6.79581 2.001071 3.016729 -0.298874
6.05901 9.65027 1.45511 -2.259202 -1.633556 0.411644
10.02267 9.58440 5.20600 0.944504 -0.439428 0.543607
7.09482 6.38507 8.92395 -1.917139 1.685034 1.521662
8.99095 7.03159 14.35528 1.987771 -0.042986 0.723538
6.78078 9.00784 11.19340 2.223215 0.074348 0.575434
9.73937 10.00209 12.45743 0.170835 -0.311571 -0.562140
8.04810 13.04919 15.66584 2.369938 0.925641 -0.761692
10.01626 12.21502 6.76012 0.497415 -0.221229 2.983411
6.37925 16.55798 2.34527 -1.632348 0.367666 -1.295495
7.28023 1.58497 4.11653 -2.014277 0.115365 0.076334
7.09614 13.61685 7.76490 0.347121 -1.847652 1.869945
10.46337 13.16976 13.94180 0.140459 -0.211333 0.194734
6.57683 15.69282 10.38968 0.703711 -0.875716 -0.541560
9.59485 15.92189 12.30566 0.391643 -0.357276 0.000289
12.48524 1.94901 16.78334 0.810345 1.021580 -1.356294
16.02348 1.43902 6.61804 0.306204 -0.074321 0.284127
12.97388 4.37073 2.17299 -0.664063 -0.481682 -1.644163
15.86378 3.83993 4.27248 1.259825 -0.256247 0.292773
13.43770 1.47242 8.95194 1.410571 0.186493 2.370961
15.24577 1.38197 14.76247 -0.679606 -0.580879 0.052201
12.79713 4.42157 10.67439 -0.618569 0.466138 -0.219931
14.98701 4.45839 13.25753 -2.431498 0.698292 0.183247
13.58701 7.26070 1.11449 0.695903 -0.909638 1.189606
15.95452 6.64702 5.90618 4.244842 0.600827 0.225902
12.95567 8.57703 4.05542 0.140493 4.320389 -2.313606
15.87250 9.80486 4.92759 0.671290 -0.348929 -0.934666
12.47291 7.05279 8.59840 -4.103987 2.332381 2.388485
15.51057 6.68270 15.65416 -0.384342 -0.356016 0.162945
12.18873 9.87468 10.27073 -2.346187 0.390422 -2.893508
16.31155 9.70963 14.27141 2.231176 -1.337386 2.319989
13.00895 13.74282 15.99233 1.336284 0.144550 -1.283489
15.55900 12.87172 6.47688 0.187636 0.603069 -0.073119
14.09946 14.92555 1.84293 0.356030 0.832097 -0.627109
16.05129 15.64106 4.31427 0.056398 -0.253016 -1.069486
12.71507 12.95777 8.67155 -0.761997 0.012288 0.405331
15.96229 12.85928 15.13285 0.204691 -0.351481 0.226861
12.74192 15.72457 10.85461 0.388916 0.528814 0.226570
15.55629 15.38876 12.82107 0.340552 -0.099034 -0.970217
0.33751 16.97264 1.02322 3.868498 0.447920 -0.134610
3.19270 2.99815 5.50971 3.807941 -1.091276 -0.590892
2.26504 2.50918 0.79959 -4.057770 -0.361437 0.849204
4.97419 5.58206 4.98496 -1.455548 -2.712577 2.025449
5.56604 2.98100 3.19345 -1.220672 7.207068 -0.503606
2.81701 0.57615 7.54445 0.185811 4.119707 0.352014
0.40329 2.60094 7.47267 0.043014 -3.906108 0.572492
0.92015 1.10324 10.22150 2.047435 -2.528794 -2.780751
3.98507 2.09315 12.97773 1.348148 1.943422 3.171333
3.04308 3.05575 9.23503 -3.843812 -0.946806 1.411374
4.06596 4.68297 14.77922 3.095749 3.342701 -3.366972
6.49712 4.10849 12.84561 -2.876506 -0.747484 -3.222952
3.80824 4.98136 11.62516 -0.758845 -3.916874 1.416259
2.18815 0.49823 15.28807 1.349731 2.523023 1.927664
16.53616 2.37368 15.99262 0.202882 -3.965575 -0.851150
0.42041 4.96762 0.90856 3.903173 -1.193826 -0.715099
4.82011 12.46899 4.30149 -3.017953 -1.149236 2.254106
4.24985 10.17037 1.98711 3.634871 0.767048 2.684173
2.09090 10.81404 4.20951 1.887354 -0.926605 -3.861765
3.25168 5.10744 7.45315 2.516673 3.292852 0.847557
1.46303 5.48593 9.85560 3.731458 -1.031492 -0.729640
3.09837 7.77889 14.06711 4.663573 -0.001040 1.147899
4.72146 10.70969 14.65359 -3.476522 -0.070093 -2.353690
5.84053 8.26172 12.70011 -3.414765 4.808088 -1.977271
3.28441 9.88881 11.90735 -1.485102 -2.108392 3.571853
2.91058 6.55408 16.80355 -0.208992 -1.708211 -3.853667
0.31243 6.41699 15.15870 -1.773525 -0.550584 4.535302
3.33632 15.05516 5.61016 3.134326 -1.126468 -2.305695
2.44852 14.65329 0.89791 -3.901219 -0.229856 1.295659
5.14184 0.53496 5.29156 -4.356614 -0.993050 1.263183
5.27886 15.27875 3.15303 -0.458710 3.847919 1.074730
2.75276 0.01771 3.15920 0.390794 -3.866599 0.275093
2.36254 12.28184 6.13155 1.976488 2.995264 2.800698
16.84151 13.64975 7.62880 1.062589 -3.324242 -1.817695
3.09644 13.44845 13.37562 2.175903 1.398970 1.670328
4.92189 16.27750 14.17843 -3.707202 1.321906 -1.789489
4.85995 14.87207 11.13895 0.988517 2.164942 1.782396
2.21485 16.42462 12.54226 1.338912 -2.326326 -2.580691
2.05535 11.95435 16.04067 2.227252 3.626574 0.388043
16.70262 14.04057 16.42635 1.624712 -3.946388 -1.216525
6.17129 16.62932 0.52301 1.185408 3.167314 1.970306
9.56624 2.59748 5.25820 -0.742038 2.935033 4.369261
7.90466 2.31206 1.09824 -5.085069 0.380762 -4.280630
10.91082 5.49897 5.58097 -3.831768 -0.969864 0.431347
11.54447 3.33316 3.09700 0.822984 3.606734 0.253819
8.43304 4.95509 3.12143 0.234790 0.175314 0.269719
8.18381 1.43272 7.68996 -3.155940 2.430678 0.092376
5.29507 2.54872 7.90769 -2.173852 -10.129004 3.093767
5.98202 16.75941 8.91095 2.394912 1.386850 2.477348
8.83158 2.86862 13.42607 4.029851 -0.024459 0.464340
7.18103 2.09262 10.55955 -1.145260 2.864625 -2.598068
10.41304 5.74943 13.71945 -2.987584 -0.736172 -1.073525
11.67050 3.31737 11.87510 -1.209710 3.756710 -0.898929
8.97419 4.70880 11.01914 -2.117120 -2.604960 2.867563
8.15430 0.51958 15.38293 0.557483 3.924941 0.889442
6.13590 4.84153 0.50469 2.489981 2.208596 1.330291
8.95903 7.96637 5.66805 3.750064 0.322359 1.360136
6.46156 7.75608 1.65147 -0.209506 1.226926 -3.394180
10.80290 10.47151 6.67497 -2.684279 1.682822 -2.223553
11.26691 9.37711 3.69198 1.122998 -1.138241 3.807586
8.48314 5.58335 7.81550 1.828484 15.325942 7.693170
5.79265 7.00950 7.72012 1.594232 -3.633850 0.031624
6.14454 4.99818 9.86875 4.204878 -0.082092 1.206306
9.69479 8.95162 14.20834 -0.921365 -1.375942 -2.557849
7.89428 7.69867 10.21304 -3.546833 -0.167104 -0.665505
10.88906 11.70072 12.64646 -2.835958 -0.319196 2.359325
10.59959 9.00735 11.05388 0.993248 3.911514 1.715635
7.91917 10.46487 11.86365 1.473081 -3.940059 -0.077651
8.62744 6.65686 16.34082 -2.942862 0.820561 -1.839130
5.69606 7.36037 15.60871 -2.100612 -3.083435 2.236075
6.70983 2.66708 5.42796 4.268019 -2.612077 -1.727694
5.95456 1.15647 3.01175 3.050062 -6.399251 -0.758185
8.21578 12.02539 7.52152 1.080479 3.280444 -0.813753
5.12548 13.11489 7.61349 1.539538 0.607507 -2.602001
9.08499 14.32716 13.26521 4.335722 1.388352 -1.134276
7.57184 14.23486 9.60830 -3.136142 1.657360 -1.716460
10.64610 0.23884 13.46211 -4.025520 0.184963 0.020311
10.75536 15.37529 10.79211 1.591809 1.727845 3.103745
7.80111 16.73404 11.66735 0.799767 -3.545478 -1.238626
9.77279 12.43022 15.47074 -2.069600 2.126979 -3.021555
14.91263 2.59450 5.48908 3.799675 0.313054 -0.267160
13.57727 3.44053 0.49729 -3.139401 -0.818494 1.856014
16.95327 5.11046 5.28450 -3.625097 -0.021542 -0.957999
0.10507 2.79647 3.13815 -0.201152 3.900642 -0.006861
14.55308 4.96321 3.27920 -0.710435 -4.012426 -1.056323
14.97026 0.54365 8.06920 -0.814253 3.724642 -1.420678
13.04300 0.66332 10.66493 0.502696 -2.354502 -2.965640
14.62098 2.52234 13.26409 2.067799 1.725364 2.959404
13.77823 3.38770 9.23729 -2.192251 -1.821581 2.376717
14.32607 5.37132 14.80589 3.293953 0.843159 -1.154478
14.17114 5.35192 11.70660 -1.134995 -4.219418 1.335734
13.59966 0.73786 15.68659 1.426437 3.934865 0.050352
10.82549 2.62721 15.86006 0.697660 -3.235928 -1.176895
12.24307 6.00284 1.66247 4.148124 -0.857010 0.517096
16.88566 8.34396 5.74020 -4.040984 0.336883 -1.713252
14.02549 8.51886 2.48112 -3.275365 -2.532785 0.610409
16.58682 11.57130 5.45191 -3.719692 -0.975466 1.445370
16.25787 9.74096 3.08994 2.534480 1.890623 3.240908
13.95727 9.60847 5.33348 1.522689 -1.440762 -3.245936
10.73420 7.61749 8.16408 -0.465028 -3.554251 -3.677732
11.62381 5.77663 9.82062 3.130011 -2.686023 -0.021462
15.02180 8.54052 15.24367 4.069326 -1.118281 -1.500655
12.60513 9.01804 8.59014 -0.824599 0.894043 3.127809
16.92670 11.19851 15.33983 -3.838469 0.302189 -2.409045
0.84457 8.80253 13.65555 -2.188979 3.272640 -1.355319
15.21173 6.41588 0.52043 -2.741707 2.506853 -2.281286
14.83872 14.34182 5.32048 3.524740 -0.594677 0.616932
13.96679 15.20325 16.91798 -1.536797 -2.766770 1.296234
16.95620 0.05526 5.49098 -3.511481 0.032315 0.079579
0.48647 14.73863 3.40478 -0.419361 4.110514 -0.510704
14.99943 16.36048 2.84003 0.298079 -3.473362 1.009298
14.04719 11.93248 7.52285 0.577757 3.686407 0.089265
11.17303 13.55003 7.62157 0.749015 -3.934212 0.216717
11.95026 11.85500 10.15017 2.155293 -1.214552 -3.092658
16.20256 13.57790 13.32758 -1.772531 2.197683 2.840565
13.63557 14.61722 9.42294 -3.524234 -1.050244 1.183689
16.27317 16.78528 14.08779 -3.392693 0.457767 -1.007223
16.34933 15.64614 11.05680 1.875025 0.699401 3.558704
13.54018 15.31924 12.64183 2.481838 0.958370 -3.219099
14.17177 12.38996 15.48096 1.827712 3.639344 -0.002003
12.03162 14.28461 14.40016 -1.331600 -3.105256 2.033862
2.77794 4.86855 2.92110 -0.167216 -2.585854 0.384186
0.64609 12.32717 1.86321 0.558239 0.717608 -0.167131
5.25492 2.11940 15.97926 0.411500 -2.317489 -0.347562
6.02005 3.94892 7.17358 -2.747691 5.329207 -0.405126
0.60655 11.31075 11.92919 3.679996 0.266876 -0.511463
4.67433 13.56013 16.06795 -0.148766 -0.217729 0.012501
2.13695 15.33514 9.62135 -1.777836 5.248671 1.190783
8.74672 10.80100 4.57767 0.740885 -3.606120 1.206370
8.65227 2.41819 3.14953 -0.751704 -3.089632 -0.237859
7.56134 14.93395 6.50012 1.764431 -2.076310 0.960882
11.91006 0.96093 1.27532 1.058216 0.021274 -0.607491
12.56394 6.83523 4.66252 -8.725852 5.317935 -2.999887
13.56217 7.36869 10.09311 1.078629 -1.049502 -0.669431
13.63972 9.58307 11.43167 -3.205857 0.771723 0.283203
2.01907 3.93552 15.49642 -0.701861 0.927406 0.213859
0.80976 8.56609 10.60681 0.859844 -0.072699 1.271482
8.29973 4.36759 7.21977 2.906191 -3.385703 -1.290920
6.30775 10.14147 16.65757 -2.482707 -3.630587 -1.218851
8.18228 16.17766 2.73232 -0.188808 -1.080975 -3.127047
7.96879 0.00378 4.90384 -1.000521 2.053993 1.923114
4.05868 7.05681 9.69579 -1.680180 -0.214126 -0.214864
1.30065 3.16547 11.80471 2.027559 -0.971138 -0.880221
7.42331 6.80580 13.34760 1.821035 0.026968 1.185815
4.86526 9.23862 5.08286 -1.376409 -0.163275 1.021858
2.03007 9.37159 1.27005 -1.689114 -1.678440 0.536202
15.50911 6.31413 7.96741 0.305075 -0.898936 0.425257
1.59242 7.89385 7.67035 -0.889487 -1.216327 -0.316103
1.01961 10.76936 8.69699 -0.753953 0.841387 -0.907516
2.84232 13.68868 9.03247 2.855593 -6.803407 -3.183213
7.43299 10.75270 2.64646 -1.647693 -1.536150 -2.947984
7.04463 11.96819 0.19115 2.508217 5.321109 2.135873
9.76730 12.84048 4.73396 4.287810 5.926279 0.668729
8.09549 15.12583 16.16755 1.390393 -0.918774 0.601409
15.14312 13.10804 2.19312 0.565493 0.555658 -0.913655
5.33149 9.80888 9.85067 -0.281969 1.051501 0.733526
7.00883 12.79234 13.81804 -0.803693 -2.024776 -0.265490
12.11977 14.73020 2.61007 -0.646926 2.168455 0.783301
11.72533 1.30284 7.69672 0.748159 0.083838 -1.252189
0.10105 4.74336 13.15675 -3.121016 1.663263 1.746415
14.17549 6.67823 4.84203 13.744025 -0.688616 1.502067
15.29852 10.50428 12.57974 -0.094406 0.800429 4.414310
12.78516 8.35816 16.47321 0.657749 0.557378 -0.021165
11.62207 12.89798 0.35565 0.232111 0.225209 0.539852
3.28585 5.42865 2.15139 0.546506 0.181939 -0.655004
1.69267 12.45884 2.11992 1.561905 -0.598327 -0.246407
4.61905 2.41371 16.82683 -0.069879 -0.175919 0.077133
2.22457 5.59438 3.50144 -0.433552 0.246080 0.596088
0.23889 11.67183 1.10807 0.165050 -1.223497 -1.303565
5.57690 3.01747 15.46301 0.163629 0.287121 -0.274618
6.10072 8.98266 4.66701 0.477412 0.301748 -0.636404
2.28387 10.09450 0.17528 -0.259985 0.887467 -0.092412
15.01490 7.45749 8.51709 0.488690 0.243515 -0.846608
2.43826 8.88742 7.40494 0.873999 -0.136657 0.070458
2.01087 10.46391 9.57527 0.377151 1.007810 -0.502131
3.97851 12.98024 9.14309 1.004792 -1.595113 -0.641182
6.92797 11.99124 2.88127 -0.502782 -0.233743 0.084142
7.27758 12.53689 1.35554 1.145090 2.602643 0.412464
8.50947 13.23711 4.53597 -0.278052 -0.046990 0.334389
6.99210 15.70923 15.68693 -0.358966 -0.822831 -0.442163
14.42946 12.31344 2.96405 -1.162483 0.000717 0.554843
5.89699 10.03982 8.65593 0.904041 -0.128710 -0.011479
6.89424 13.94400 13.16065 0.293450 0.686118 0.382589
11.94404 13.48651 3.05386 0.654046 -0.417350 -0.051897
10.64495 1.05032 8.43516 -0.012976 -0.103310 0.910316
0.35100 5.84027 12.43230 -0.562129 0.402357 -0.234306
13.52495 5.52873 5.10569 3.844330 -2.687282 2.058688
16.00439 10.25744 11.49394 0.568136 -0.585468 0.109641
11.48730 8.11760 16.36673 -0.855745 -0.661297 0.598854
11.72246 11.56351 0.28427 0.406495 -0.355528 -0.758825
6.97923 4.06600 6.74219 -2.186936 0.258622 -0.730343
6.05924 3.77524 8.24594 1.032637 2.366657 0.864774
5.54973 3.09319 6.67504 -0.002999 1.948279 -2.715008
16.94868 11.44969 12.74005 0.057143 1.041821 0.818283
1.38293 12.07473 11.97848 0.415694 0.354995 -0.064246
0.07487 11.41106 11.00200 -0.169052 0.424852 -0.652474
5.73172 13.51036 15.74918 -0.837159 0.264224 0.024255
4.31050 14.59586 16.01707 -0.129943 -0.074968 -0.121251
4.61023 13.21942 0.10901 -0.078790 0.058207 0.025124
1.48483 14.58325 9.19272 -2.557417 1.337087 0.549414
2.51227 15.99926 8.83355 0.044521 0.304475 -0.023214
2.98248 14.87057 10.13186 0.260547 2.016656 2.219884
7.85636 10.27853 4.26203 -0.203876 -1.122543 1.384782
8.48031 11.48042 5.35240 -1.208562 -0.801456 0.837114
9.16368 11.38825 3.74539 -0.348588 -1.551165 -0.097976
9.56515 2.40134 3.75165 -0.015922 -0.771884 -0.978784
8.81276 1.86807 2.21568 0.750081 -0.090829 0.592920
8.39878 3.45534 2.97703 0.915223 0.113464 0.194095
6.92961 15.51252 7.13857 -1.365284 0.595929 1.349391
7.34946 14.08895 5.83889 -0.493333 -0.790514 -0.016330
6.96300 15.45438 5.74925 -0.445265 0.494038 -0.565932
12.60621 1.13226 2.11536 -0.136567 -0.035951 -0.183302
10.92418 1.29122 1.53235 -0.746915 0.272677 0.263694
11.89997 16.89934 1.02570 -0.076853 -0.238188 -0.161281
13.04681 6.09174 3.99373 -3.700123 -0.329337 -2.526156
12.92788 6.74016 5.69777 -3.444034 0.767451 1.919509
11.47973 6.69388 4.66593 -0.997705 -0.608331 0.230322
14.08463 8.29338 9.95976 0.611439 -0.055111 -0.634748
12.93098 7.42980 10.97764 -0.512898 -0.498122 -0.377281
14.25758 6.55831 10.20306 0.512524 -0.556846 0.336378
13.42945 10.09181 12.40242 -1.198333 -0.420820 -1.045705
13.79159 8.54345 11.61266 0.252275 -0.009289 0.966496
14.52871 9.99562 10.99832 -0.710721 -0.004747 -1.679348
2.25605 4.20327 14.46114 -0.548889 -0.266563 0.370622
2.90166 3.57869 16.01119 0.003165 -0.018940 0.058967
1.25783 3.17482 15.51497 -0.799942 -0.087456 -0.175458
1.35914 7.62129 10.56941 -0.272508 -0.179795 0.137940
16.74207 8.36777 10.69519 -0.281991 -0.155245 0.020441
1.01264 9.08325 9.66228 -0.365872 -0.843805 0.483543
7.88191 5.14616 6.53668 -0.687673 -1.576712 -3.844525
7.71160 4.30815 8.14749 -0.634828 -3.129317 1.102786
9.39166 4.56507 7.41879 2.439513 -3.383721 -1.488390
5.68325 11.04806 16.42626 -0.388188 -2.153008 -0.615480
7.35662 10.35362 16.46208 0.268547 -1.702485 -0.659016
5.96651 9.32272 16.03553 -0.259651 -0.591110 -0.445532
8.72194 15.96834 1.80718 -0.001264 -0.247724 -0.454103
8.65617 0.01848 3.21778 0.259064 -0.284221 -1.114912
8.23106 15.30780 3.37873 0.457725 -0.390768 -0.264495
9.02227 16.92458 4.68391 0.454078 -0.235843 0.766908
7.42484 16.14616 4.49765 0.059931 0.594923 0.683866
7.82559 0.05741 5.97520 0.141971 0.249362 0.317109
4.82966 6.31487 9.81456 -0.065212 -0.267063 0.398264
4.46247 7.90700 9.14965 -0.344403 -0.169340 0.084426
3.67970 7.35530 10.67844 0.031766 0.115902 0.069392
1.42777 2.09188 11.65667 0.368165 0.080431 -0.057108
1.58291 3.38256 12.84693 0.346517 -0.522803 -0.633852
0.26614 3.43961 11.62344 0.226325 -0.599693 -0.649293
6.56142 6.89787 14.02430 0.644245 -0.048508 -0.355461
7.41214 7.55516 12.54558 0.959895 -0.699856 0.536857
7.43053 5.84538 12.88788 0.157451 -0.844341 -0.198412
-----------------------------------------------------------------------------------
total drift: 0.042536 0.024345 -0.066375
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.6745534985 eV
energy without entropy= -1799.6180055300 energy(sigma->0) = -1799.65570418
d Force = 0.3300399E-01[ 0.330E-01, 0.330E-01] d Energy = 0.3299911E-01 0.489E-05
d Force =-0.5055094E-01[-0.506E-01,-0.505E-01] d Ewald =-0.5055037E-01-0.570E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.36E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 93 -------------------------------------------
--------------------------------------------
Iteration 93( 1) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 93( 2) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 93( 3) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 93( 4) number of electron 1312.0000232 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.3062918 -503.8933649 -539.3834677 -5.6880589 -3.5698995 39.5756907
in kB -172.6119563 -164.3245524 -175.8982219 -1.8549316 -1.1641791 12.9060196
external PRESSURE = -170.9449102 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.03 kB
total pressure = -167.92 kB
Total+kin. -169.478 -161.334 -172.942 -2.100 -0.945 12.885
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12391 1.34261 16.78460 0.194278 -0.700213 0.037883
4.13831 1.63349 6.54855 -2.293184 -0.958421 -1.473248
1.38010 3.74841 1.97391 -1.218275 -0.292257 -0.735863
4.15888 4.05749 4.13732 0.829377 0.484665 1.261226
1.77553 1.76768 8.61549 0.000034 0.962876 0.076309
4.09120 1.03195 14.66339 -0.969456 -0.755057 -1.356180
2.40356 4.13129 10.64699 0.708051 0.854739 -1.559942
4.58036 3.98387 13.03484 0.256522 -0.083037 -0.444848
1.39596 5.48010 16.38535 -1.159843 1.123126 0.770208
4.99554 5.44600 6.84503 -2.430122 1.320720 -1.064336
0.97944 10.59747 2.66095 -0.661183 -0.142618 2.181428
3.99403 10.73323 3.83822 -1.121441 1.025627 -1.781333
2.63045 6.34607 8.69318 0.753464 -2.306370 -0.136431
3.99817 6.59558 15.27513 -0.746964 0.398081 0.544385
1.40036 9.61993 12.04602 1.104030 -0.688293 1.708497
4.21267 9.19453 13.33907 -0.225108 0.322518 -0.539117
1.24352 13.26372 0.27439 -0.172493 1.164744 -0.987419
4.00841 13.25922 5.88376 -1.357026 -0.479746 -0.239973
1.52741 15.85467 2.12672 -0.337831 0.237107 -0.131760
4.10582 16.17475 4.30099 -0.354262 0.049131 -0.369956
1.48745 12.63324 7.77690 -0.662707 -0.323455 -3.338616
3.63027 12.44603 15.00132 -1.504626 -0.763699 -1.322613
1.20467 16.34085 10.87245 -2.700980 2.435050 2.578492
3.83702 15.29372 12.83296 -0.686215 -0.100379 0.268179
6.87987 1.21198 16.74661 0.809396 -0.837527 0.208033
8.16562 2.78694 6.40801 1.686635 -4.945023 -1.632060
7.01187 3.81291 2.00489 -0.758434 0.388682 -1.092690
10.05940 4.15637 4.24810 0.551992 -0.123139 -0.435774
6.65122 1.48769 8.77243 1.000820 -1.276863 1.429861
9.64413 1.55857 14.56481 0.091880 0.146315 -0.410330
7.19011 3.98469 11.03382 0.132588 -0.610445 0.460398
9.97651 4.17284 12.52911 0.317131 0.328904 0.177749
6.73049 6.66249 0.02238 0.718872 -0.245764 0.585372
9.77687 6.67275 6.79580 1.999031 3.013795 -0.298033
6.05899 9.65025 1.45514 -2.258847 -1.632160 0.410875
10.02265 9.58440 5.20606 0.945020 -0.439356 0.544045
7.09483 6.38508 8.92402 -1.916653 1.683525 1.519893
8.99090 7.03158 14.35531 1.988780 -0.042817 0.722354
6.78078 9.00783 11.19338 2.222287 0.075443 0.575898
9.73940 10.00205 12.45738 0.170574 -0.310149 -0.562403
8.04810 13.04918 15.66590 2.372274 0.926702 -0.763564
10.01626 12.21504 6.76021 0.496644 -0.220783 2.981583
6.37923 16.55798 2.34527 -1.630583 0.368051 -1.295713
7.28025 1.58499 4.11654 -2.013586 0.112992 0.075815
7.09611 13.61678 7.76491 0.347135 -1.847514 1.869340
10.46340 13.16980 13.94175 0.141895 -0.211265 0.197092
6.57686 15.69286 10.38967 0.703987 -0.876075 -0.540462
9.59482 15.92185 12.30569 0.392131 -0.357916 0.001608
12.48524 1.94902 16.78331 0.809914 1.020030 -1.355243
16.02351 1.43900 6.61802 0.306201 -0.074956 0.283453
12.97385 4.37071 2.17297 -0.664134 -0.483710 -1.644090
15.86377 3.83992 4.27250 1.259784 -0.256861 0.292959
13.43772 1.47240 8.95191 1.410011 0.186510 2.370737
15.24577 1.38196 14.76243 -0.680847 -0.580835 0.052776
12.79712 4.42162 10.67439 -0.618967 0.465785 -0.220183
14.98700 4.45837 13.25754 -2.430187 0.698197 0.183526
13.58707 7.26072 1.11451 0.695794 -0.909962 1.190133
15.95455 6.64707 5.90621 4.245805 0.601686 0.227456
12.95569 8.57706 4.05549 0.139877 4.319437 -2.314396
15.87255 9.80482 4.92761 0.670941 -0.348063 -0.935386
12.47285 7.05283 8.59838 -4.104145 2.333737 2.392030
15.51059 6.68271 15.65413 -0.383927 -0.356307 0.162692
12.18873 9.87469 10.27071 -2.345833 0.389161 -2.892940
16.31159 9.70962 14.27138 2.230836 -1.335493 2.318835
13.00896 13.74280 15.99231 1.334185 0.144491 -1.279805
15.55900 12.87168 6.47687 0.187305 0.604455 -0.073900
14.09949 14.92554 1.84290 0.350578 0.831907 -0.626105
16.05131 15.64105 4.31431 0.053607 -0.253093 -1.072044
12.71503 12.95778 8.67159 -0.761108 0.012012 0.404697
15.96226 12.85926 15.13284 0.203079 -0.351734 0.228179
12.74195 15.72456 10.85461 0.388737 0.528585 0.227292
15.55629 15.38876 12.82108 0.340582 -0.098972 -0.970259
0.33750 16.97264 1.02326 3.868851 0.447832 -0.135045
3.19273 2.99820 5.50974 3.807648 -1.091930 -0.590764
2.26497 2.50917 0.79953 -4.057687 -0.362070 0.848985
4.97419 5.58198 4.98497 -1.455729 -2.712307 2.024601
5.56598 2.98105 3.19350 -1.221747 7.205856 -0.502347
2.81703 0.57616 7.54444 0.185991 4.119869 0.351895
0.40330 2.60088 7.47273 0.043165 -3.906020 0.572476
0.92011 1.10321 10.22150 2.047516 -2.527897 -2.780735
3.98508 2.09314 12.97774 1.347752 1.943458 3.171236
3.04308 3.05574 9.23506 -3.843932 -0.946992 1.411177
4.06596 4.68307 14.77922 3.095344 3.342530 -3.366673
6.49707 4.10849 12.84559 -2.876507 -0.747464 -3.223091
3.80819 4.98138 11.62519 -0.758716 -3.917346 1.416128
2.18817 0.49821 15.28804 1.349990 2.523025 1.927787
16.53624 2.37367 15.99258 0.203125 -3.966012 -0.850873
0.42045 4.96763 0.90857 3.902988 -1.194053 -0.715043
4.82010 12.46904 4.30154 -3.017911 -1.149019 2.254376
4.24980 10.17042 1.98716 3.635724 0.767031 2.684190
2.09091 10.81406 4.20949 1.887575 -0.926501 -3.861461
3.25166 5.10747 7.45314 2.516961 3.292540 0.847576
1.46304 5.48595 9.85562 3.731239 -1.032092 -0.729444
3.09841 7.77891 14.06709 4.663766 -0.001063 1.148206
4.72148 10.70975 14.65364 -3.476796 -0.069379 -2.353614
5.84049 8.26180 12.70004 -3.412949 4.806087 -1.976027
3.28442 9.88883 11.90735 -1.485647 -2.108701 3.571977
2.91057 6.55402 16.80349 -0.208842 -1.707799 -3.853242
0.31245 6.41698 15.15878 -1.774130 -0.550321 4.535326
3.33636 15.05522 5.61015 3.134231 -1.126391 -2.306134
2.44855 14.65321 0.89792 -3.901686 -0.229059 1.295623
5.14180 0.53504 5.29156 -4.356936 -0.992995 1.263455
5.27888 15.27877 3.15299 -0.459374 3.847649 1.075025
2.75279 0.01765 3.15911 0.390589 -3.866383 0.275538
2.36250 12.28185 6.13157 1.976999 2.995355 2.799983
16.84149 13.64971 7.62880 1.062622 -3.324049 -1.817766
3.09643 13.44848 13.37562 2.175846 1.399545 1.670017
4.92191 16.27757 14.17838 -3.708059 1.321723 -1.789437
4.85998 14.87207 11.13902 0.988254 2.165264 1.782142
2.21484 16.42460 12.54221 1.339329 -2.326279 -2.580125
2.05537 11.95433 16.04070 2.227003 3.626691 0.388138
16.70267 14.04054 16.42635 1.624972 -3.945794 -1.216394
6.17130 16.62937 0.52296 1.184959 3.167231 1.970520
9.56619 2.59748 5.25828 -0.742491 2.934492 4.368097
7.90465 2.31208 1.09818 -5.085124 0.380662 -4.279840
10.91080 5.49897 5.58091 -3.831689 -0.969130 0.432532
11.54446 3.33316 3.09699 0.823921 3.607043 0.252983
8.43305 4.95509 3.12146 0.235065 0.173670 0.269595
8.18383 1.43277 7.69004 -3.156356 2.430425 0.092161
5.29509 2.54865 7.90771 -2.171936 -10.128792 3.092242
5.98205 16.75953 8.91091 2.394758 1.386015 2.478088
8.83156 2.86865 13.42611 4.029916 -0.024588 0.463845
7.18101 2.09263 10.55956 -1.145582 2.864422 -2.598507
10.41305 5.74945 13.71945 -2.987604 -0.736359 -1.073636
11.67053 3.31738 11.87510 -1.209781 3.756846 -0.899136
8.97418 4.70877 11.01911 -2.117174 -2.604875 2.867766
8.15434 0.51962 15.38292 0.557257 3.924551 0.889002
6.13591 4.84151 0.50471 2.489742 2.209641 1.329329
8.95897 7.96633 5.66805 3.750800 0.322689 1.360070
6.46158 7.75611 1.65147 -0.208946 1.226772 -3.394196
10.80289 10.47153 6.67492 -2.684346 1.682202 -2.223620
11.26690 9.37711 3.69192 1.122534 -1.138116 3.807799
8.48306 5.58337 7.81555 1.824187 15.312425 7.688330
5.79263 7.00946 7.72014 1.594743 -3.633531 0.032046
6.14447 4.99819 9.86880 4.205706 -0.082080 1.206027
9.69478 8.95158 14.20839 -0.921452 -1.376556 -2.556932
7.89428 7.69869 10.21306 -3.546721 -0.168071 -0.666046
10.88911 11.70073 12.64647 -2.835685 -0.319498 2.358630
10.59957 9.00737 11.05385 0.993472 3.911370 1.715557
7.91915 10.46484 11.86359 1.473150 -3.940206 -0.077398
8.62748 6.65683 16.34077 -2.943030 0.821268 -1.838775
5.69606 7.36034 15.60867 -2.100306 -3.083091 2.236772
6.70989 2.66710 5.42799 4.267199 -2.612662 -1.728664
5.95462 1.15637 3.01169 3.049058 -6.396418 -0.757630
8.21583 12.02531 7.52147 1.080612 3.280926 -0.813281
5.12545 13.11490 7.61347 1.540091 0.607391 -2.602314
9.08499 14.32725 13.26521 4.334690 1.388819 -1.135088
7.57185 14.23483 9.60839 -3.136378 1.658025 -1.716791
10.64610 0.23886 13.46208 -4.025725 0.184614 0.020113
10.75538 15.37524 10.79220 1.591895 1.728219 3.102967
7.80109 16.73401 11.66734 0.799419 -3.545362 -1.239277
9.77273 12.43026 15.47068 -2.069865 2.125950 -3.020252
14.91270 2.59446 5.48907 3.799743 0.313227 -0.266847
13.57725 3.44047 0.49725 -3.138807 -0.816938 1.856394
16.95326 5.11042 5.28453 -3.626097 -0.020626 -0.958094
0.10516 2.79642 3.13823 -0.201382 3.900817 -0.007639
14.55308 4.96312 3.27918 -0.710491 -4.012067 -1.055991
14.97026 0.54360 8.06915 -0.814212 3.725050 -1.420274
13.04298 0.66329 10.66490 0.502861 -2.354608 -2.965727
14.62100 2.52236 13.26419 2.067927 1.725322 2.958770
13.77816 3.38773 9.23722 -2.191614 -1.822015 2.376902
14.32613 5.37131 14.80593 3.293940 0.843614 -1.154591
14.17117 5.35195 11.70659 -1.135034 -4.220001 1.336082
13.59957 0.73795 15.68659 1.427728 3.933930 0.049607
10.82551 2.62719 15.86011 0.697135 -3.235459 -1.177583
12.24306 6.00286 1.66251 4.148200 -0.856298 0.516395
16.88564 8.34391 5.74021 -4.040987 0.336917 -1.713090
14.02544 8.51895 2.48115 -3.275188 -2.533315 0.609453
16.58677 11.57137 5.45191 -3.719422 -0.976182 1.445812
16.25784 9.74097 3.08999 2.534582 1.890518 3.241212
13.95730 9.60842 5.33350 1.522281 -1.441258 -3.246173
10.73416 7.61748 8.16409 -0.463417 -3.554500 -3.678177
11.62382 5.77658 9.82061 3.130321 -2.685584 -0.021998
15.02185 8.54054 15.24367 4.069249 -1.118740 -1.500573
12.60513 9.01804 8.59012 -0.824402 0.893661 3.127921
16.92666 11.19852 15.33985 -3.837949 0.301680 -2.409149
0.84460 8.80252 13.65552 -2.189343 3.272538 -1.355161
15.21168 6.41589 0.52038 -2.741850 2.507260 -2.280737
14.83872 14.34179 5.32048 3.524891 -0.594937 0.617443
13.96677 15.20322 16.91809 -1.534728 -2.764835 1.293767
16.95619 0.05528 5.49098 -3.510722 0.032553 0.080218
0.48646 14.73869 3.40481 -0.418228 4.109986 -0.511095
14.99946 16.36040 2.83999 0.299721 -3.471465 1.010291
14.04713 11.93253 7.52287 0.577714 3.686089 0.089649
11.17303 13.55000 7.62155 0.748618 -3.934532 0.217289
11.95035 11.85504 10.15022 2.155098 -1.214515 -3.093030
16.20256 13.57794 13.32762 -1.772476 2.197899 2.839677
13.63551 14.61721 9.42290 -3.524416 -1.050134 1.184098
16.27311 16.78530 14.08772 -3.392461 0.457665 -1.007027
16.34931 15.64621 11.05679 1.875023 0.699031 3.559063
13.54018 15.31930 12.64178 2.481395 0.957785 -3.218834
14.17176 12.38997 15.48098 1.829266 3.637588 -0.003302
12.03159 14.28461 14.40016 -1.331911 -3.103799 2.031191
2.77800 4.86853 2.92112 -0.168761 -2.587778 0.383460
0.64621 12.32719 1.86321 0.557791 0.716747 -0.167651
5.25494 2.11936 15.97927 0.408300 -2.317430 -0.344230
6.02007 3.94907 7.17353 -2.751367 5.324406 -0.405962
0.60662 11.31077 11.92919 3.689461 0.266323 -0.516784
4.67428 13.56011 16.06787 -0.144683 -0.213791 0.015076
2.13694 15.33521 9.62137 -1.773692 5.250500 1.192216
8.74677 10.80092 4.57772 0.745034 -3.607296 1.197444
8.65230 2.41812 3.14946 -0.749541 -3.089613 -0.237772
7.56135 14.93391 6.50010 1.765026 -2.080090 0.953760
11.91010 0.96094 1.27531 1.067264 0.020386 -0.607808
12.56381 6.83516 4.66247 -8.712890 5.314026 -2.997740
13.56218 7.36867 10.09317 1.070149 -1.051933 -0.668823
13.63970 9.58305 11.43164 -3.214730 0.780242 0.289409
2.01906 3.93549 15.49635 -0.702103 0.932014 0.213642
0.80971 8.56609 10.60684 0.861455 -0.074284 1.267813
8.29978 4.36758 7.21977 2.911343 -3.375326 -1.288610
6.30777 10.14140 16.65756 -2.487225 -3.622743 -1.217902
8.18228 16.17773 2.73231 -0.189958 -1.082287 -3.129811
7.96879 0.00366 4.90391 -1.006048 2.055781 1.919322
4.05872 7.05676 9.69584 -1.684523 -0.211282 -0.215717
1.30074 3.16552 11.80464 2.029159 -0.974065 -0.875538
7.42325 6.80573 13.34762 1.820187 0.037276 1.188899
4.86533 9.23863 5.08281 -1.379744 -0.162293 1.023195
2.03011 9.37156 1.27013 -1.689521 -1.677116 0.535539
15.50908 6.31410 7.96743 0.301995 -0.893651 0.427343
1.59242 7.89385 7.67035 -0.889983 -1.216957 -0.315602
1.01959 10.76934 8.69697 -0.749488 0.840966 -0.903744
2.84238 13.68866 9.03244 2.859111 -6.803940 -3.180771
7.43300 10.75273 2.64646 -1.648741 -1.531667 -2.946334
7.04464 11.96822 0.19113 2.504972 5.315823 2.131725
9.76731 12.84048 4.73399 4.288096 5.924957 0.669957
8.09548 15.12587 16.16755 1.390233 -0.919344 0.601408
15.14310 13.10804 2.19304 0.570591 0.558095 -0.918105
5.33144 9.80886 9.85069 -0.281467 1.051309 0.732539
7.00888 12.79232 13.81807 -0.803459 -2.028000 -0.264677
12.11974 14.73022 2.61003 -0.645606 2.172750 0.782750
11.72533 1.30289 7.69671 0.748681 0.084388 -1.252201
0.10104 4.74341 13.15677 -3.120922 1.662083 1.745454
14.17554 6.67821 4.84204 13.731047 -0.690660 1.499451
15.29858 10.50429 12.57976 -0.096099 0.800941 4.420741
12.78518 8.35812 16.47322 0.660887 0.558735 -0.020425
11.62212 12.89801 0.35564 0.232590 0.226226 0.540914
3.28557 5.42882 2.15141 0.548219 0.182271 -0.656398
1.69281 12.45880 2.11979 1.562530 -0.598626 -0.246053
4.61905 2.41359 16.82701 -0.067792 -0.176573 0.073742
2.22452 5.59427 3.50135 -0.434653 0.246864 0.597903
0.23940 11.67159 1.10807 0.165247 -1.223248 -1.303996
5.57681 3.01742 15.46299 0.163818 0.288042 -0.274656
6.10060 8.98265 4.66688 0.480862 0.301136 -0.637670
2.28367 10.09462 0.17540 -0.259910 0.886888 -0.092328
15.01495 7.45774 8.51721 0.490759 0.238428 -0.848868
2.43828 8.88737 7.40498 0.874531 -0.135758 0.070216
2.01119 10.46404 9.57526 0.372691 1.008274 -0.505457
3.97863 12.98004 9.14291 1.001085 -1.594255 -0.642071
6.92794 11.99150 2.88116 -0.500602 -0.238221 0.083275
7.27754 12.53695 1.35532 1.145634 2.603981 0.415916
8.50953 13.23707 4.53592 -0.279379 -0.046671 0.334555
6.99197 15.70899 15.68691 -0.359501 -0.822112 -0.442199
14.42969 12.31345 2.96384 -1.165981 -0.002976 0.558813
5.89689 10.03986 8.65588 0.903524 -0.128886 -0.010437
6.89388 13.94375 13.16054 0.293232 0.689051 0.381522
11.94408 13.48655 3.05379 0.653714 -0.420247 -0.051309
10.64501 1.05001 8.43505 -0.013725 -0.103727 0.911100
0.35070 5.84034 12.43228 -0.561940 0.402302 -0.234246
13.52512 5.52868 5.10591 3.842275 -2.683855 2.057028
16.00441 10.25753 11.49418 0.570674 -0.586733 0.105096
11.48753 8.11735 16.36658 -0.860105 -0.662202 0.598673
11.72270 11.56356 0.28415 0.406060 -0.358023 -0.759240
6.97909 4.06592 6.74193 -2.183520 0.260211 -0.729868
6.05890 3.77548 8.24590 1.032380 2.365369 0.863978
5.54976 3.09339 6.67480 -0.003264 1.949854 -2.710776
16.94925 11.44988 12.73997 0.048711 1.042737 0.827849
1.38307 12.07470 11.97836 0.416077 0.354057 -0.064870
0.07485 11.41126 11.00223 -0.171169 0.424943 -0.656322
5.73187 13.51043 15.74918 -0.842157 0.264763 0.025045
4.31034 14.59597 16.01734 -0.128365 -0.078835 -0.121678
4.61026 13.21926 0.10894 -0.078780 0.058577 0.023668
1.48484 14.58338 9.19269 -2.556713 1.336370 0.549067
2.51238 15.99948 8.83362 0.043070 0.301894 -0.021088
2.98251 14.87094 10.13219 0.256791 2.015455 2.214980
7.85634 10.27861 4.26226 -0.205744 -1.123613 1.382248
8.48032 11.48022 5.35215 -1.209936 -0.794769 0.844793
9.16375 11.38838 3.74548 -0.349566 -1.553523 -0.096918
9.56518 2.40121 3.75173 -0.017111 -0.773031 -0.979341
8.81279 1.86779 2.21561 0.749511 -0.087682 0.595425
8.39916 3.45546 2.97736 0.912097 0.113639 0.190817
6.92969 15.51238 7.13845 -1.368371 0.598858 1.352898
7.34950 14.08871 5.83898 -0.492601 -0.787616 -0.014747
6.96293 15.45438 5.74916 -0.443136 0.491560 -0.563756
12.60643 1.13224 2.11540 -0.139459 -0.036419 -0.186407
10.92440 1.29139 1.53211 -0.753370 0.274457 0.266203
11.89997 16.89932 1.02565 -0.076979 -0.237826 -0.160978
13.04672 6.09152 3.99356 -3.699579 -0.326337 -2.520637
12.92760 6.74041 5.69794 -3.441513 0.765941 1.914636
11.47952 6.69386 4.66608 -0.996932 -0.608135 0.230309
14.08453 8.29317 9.95982 0.615157 -0.048033 -0.635669
12.93084 7.42981 10.97761 -0.512338 -0.497545 -0.377710
14.25736 6.55830 10.20318 0.516124 -0.560642 0.336437
13.42921 10.09189 12.40257 -1.195528 -0.424056 -1.052934
13.79185 8.54372 11.61281 0.252307 -0.017601 0.966926
14.52849 9.99561 10.99835 -0.705211 -0.001310 -1.680815
2.25596 4.20343 14.46109 -0.548296 -0.267143 0.371129
2.90154 3.57881 16.01126 0.005737 -0.019997 0.059119
1.25791 3.17487 15.51492 -0.802469 -0.090015 -0.175573
1.35924 7.62135 10.56903 -0.273612 -0.178895 0.139921
16.74203 8.36763 10.69508 -0.281899 -0.155203 0.020459
1.01271 9.08315 9.66223 -0.366774 -0.842688 0.484693
7.88167 5.14607 6.53630 -0.682869 -1.579450 -3.836412
7.71146 4.30758 8.14748 -0.629638 -3.124007 1.099117
9.39222 4.56495 7.41854 2.426609 -3.380809 -1.488512
5.68284 11.04803 16.42601 -0.381282 -2.158281 -0.612388
7.35660 10.35355 16.46186 0.268477 -1.701824 -0.658860
5.96638 9.32253 16.03580 -0.259280 -0.591552 -0.446615
8.72201 15.96841 1.80720 -0.001899 -0.247994 -0.454018
8.65637 0.01838 3.21766 0.259459 -0.281273 -1.111962
8.23102 15.30788 3.37864 0.457900 -0.392420 -0.263142
9.02218 16.92452 4.68415 0.457369 -0.236729 0.765072
7.42467 16.14615 4.49762 0.061039 0.595721 0.684295
7.82547 0.05739 5.97516 0.141380 0.249212 0.320304
4.82964 6.31496 9.81459 -0.062015 -0.270627 0.398794
4.46244 7.90680 9.14941 -0.344301 -0.168257 0.085824
3.67961 7.35518 10.67849 0.032712 0.116705 0.068332
1.42772 2.09185 11.65684 0.367929 0.081832 -0.058389
1.58330 3.38232 12.84695 0.343935 -0.521121 -0.636275
0.26630 3.43975 11.62341 0.224914 -0.599378 -0.648665
6.56144 6.89790 14.02456 0.645566 -0.047782 -0.358852
7.41252 7.55486 12.54526 0.957600 -0.700000 0.539454
7.43045 5.84555 12.88799 0.157346 -0.853676 -0.201527
-----------------------------------------------------------------------------------
total drift: 0.036067 0.026263 -0.064006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.7079137003 eV
energy without entropy= -1799.6520012895 energy(sigma->0) = -1799.68927623
d Force = 0.3334871E-01[ 0.333E-01, 0.334E-01] d Energy = 0.3336020E-01-0.115E-04
d Force =-0.4984653E-01[-0.499E-01,-0.497E-01] d Ewald =-0.4984649E-01-0.409E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.37E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 94 -------------------------------------------
--------------------------------------------
Iteration 94( 1) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 94( 2) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 94( 3) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 94( 4) number of electron 1312.0000232 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.4028534 -503.9377238 -539.4998056 -5.6864959 -3.5685907 39.5353902
in kB -172.6434460 -164.3390183 -175.9361608 -1.8544219 -1.1637523 12.8928772
external PRESSURE = -170.9728750 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.03 kB
total pressure = -167.94 kB
Total+kin. -169.503 -161.338 -172.975 -2.102 -0.944 12.873
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12393 1.34255 16.78462 0.193845 -0.699404 0.037922
4.13828 1.63349 6.54857 -2.291453 -0.957513 -1.472395
1.38006 3.74838 1.97391 -1.217523 -0.292294 -0.735125
4.15886 4.05750 4.13728 0.829898 0.485532 1.262143
1.77553 1.76769 8.61554 -0.000545 0.962679 0.076295
4.09116 1.03194 14.66340 -0.968912 -0.754992 -1.356019
2.40356 4.13125 10.64698 0.709014 0.855974 -1.561044
4.58030 3.98389 13.03479 0.257204 -0.082696 -0.444477
1.39597 5.48009 16.38539 -1.160063 1.122791 0.768949
4.99557 5.44597 6.84499 -2.431386 1.322670 -1.064887
0.97943 10.59749 2.66095 -0.661126 -0.142180 2.182425
3.99405 10.73325 3.83823 -1.122119 1.025446 -1.781899
2.63047 6.34612 8.69319 0.753669 -2.308121 -0.136272
3.99819 6.59561 15.27513 -0.747395 0.396801 0.543681
1.40030 9.61990 12.04598 1.105464 -0.688300 1.709144
4.21268 9.19450 13.33910 -0.225298 0.322749 -0.540811
1.24349 13.26370 0.27437 -0.173144 1.165418 -0.987954
4.00845 13.25921 5.88373 -1.357546 -0.479712 -0.239377
1.52738 15.85466 2.12669 -0.337962 0.236785 -0.130988
4.10574 16.17472 4.30099 -0.353779 0.049746 -0.370312
1.48748 12.63324 7.77686 -0.661919 -0.322985 -3.337040
3.63032 12.44605 15.00133 -1.505655 -0.764913 -1.323842
1.20470 16.34084 10.87245 -2.701937 2.435856 2.577554
3.83696 15.29377 12.83299 -0.685703 -0.100804 0.267850
6.87982 1.21200 16.74663 0.809730 -0.837958 0.207484
8.16562 2.78692 6.40797 1.687276 -4.943649 -1.629566
7.01187 3.81288 2.00487 -0.756186 0.386539 -1.091407
10.05936 4.15637 4.24808 0.552068 -0.124330 -0.435336
6.65117 1.48768 8.77247 1.000664 -1.275511 1.428252
9.64410 1.55861 14.56481 0.091725 0.145704 -0.409842
7.19010 3.98470 11.03383 0.132241 -0.610720 0.460420
9.97654 4.17284 12.52910 0.316662 0.329083 0.177869
6.73049 6.66250 0.02238 0.719411 -0.245267 0.585557
9.77687 6.67279 6.79580 1.996142 3.012556 -0.295605
6.05897 9.65024 1.45517 -2.257267 -1.630970 0.410199
10.02263 9.58440 5.20611 0.945939 -0.439533 0.542888
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9.02209 16.92445 4.68438 0.460547 -0.237606 0.763319
7.42450 16.14613 4.49758 0.062311 0.596676 0.684841
7.82534 0.05737 5.97513 0.140898 0.249065 0.323169
4.82962 6.31505 9.81462 -0.058885 -0.274146 0.399295
4.46241 7.90660 9.14917 -0.344234 -0.167319 0.087251
3.67951 7.35506 10.67855 0.033697 0.117452 0.067156
1.42767 2.09181 11.65700 0.368225 0.083716 -0.059756
1.58369 3.38207 12.84696 0.341134 -0.519409 -0.639025
0.26647 3.43988 11.62338 0.224532 -0.599313 -0.647845
6.56146 6.89793 14.02481 0.646830 -0.047079 -0.362094
7.41290 7.55456 12.54494 0.955297 -0.700103 0.541919
7.43037 5.84572 12.88810 0.157166 -0.863043 -0.204667
-----------------------------------------------------------------------------------
total drift: 0.037304 0.027690 -0.067582
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.7416158323 eV
energy without entropy= -1799.6864175310 energy(sigma->0) = -1799.72321640
d Force = 0.3369244E-01[ 0.336E-01, 0.337E-01] d Energy = 0.3370213E-01-0.969E-05
d Force =-0.4914604E-01[-0.492E-01,-0.490E-01] d Ewald =-0.4914653E-01 0.489E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.37E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 95 -------------------------------------------
--------------------------------------------
Iteration 95( 1) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 95( 2) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 95( 3) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 95( 4) number of electron 1312.0000232 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.3645214 -503.9529817 -539.4693264 -5.6755631 -3.5748268 39.5252800
in kB -172.6309456 -164.3439940 -175.9262212 -1.8508566 -1.1657860 12.8895802
external PRESSURE = -170.9670536 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.04 kB
total pressure = -167.93 kB
Total+kin. -169.484 -161.333 -172.960 -2.100 -0.944 12.871
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12394 1.34249 16.78463 0.193566 -0.698568 0.037782
4.13824 1.63348 6.54858 -2.289831 -0.956735 -1.471091
1.38002 3.74836 1.97391 -1.216963 -0.292395 -0.734618
4.15884 4.05750 4.13725 0.831849 0.484405 1.262239
1.77553 1.76769 8.61559 -0.000735 0.962631 0.075686
4.09111 1.03193 14.66341 -0.968508 -0.755012 -1.355911
2.40357 4.13120 10.64698 0.709961 0.857642 -1.562525
4.58024 3.98390 13.03474 0.257746 -0.082363 -0.444205
1.39599 5.48007 16.38544 -1.160320 1.122190 0.767627
4.99559 5.44594 6.84495 -2.432480 1.324374 -1.065052
0.97942 10.59752 2.66094 -0.661190 -0.141530 2.183427
3.99408 10.73327 3.83824 -1.122625 1.025538 -1.782547
2.63049 6.34617 8.69320 0.753530 -2.309822 -0.136051
3.99820 6.59564 15.27512 -0.747523 0.395675 0.543043
1.40025 9.61988 12.04594 1.106537 -0.687773 1.709694
4.21269 9.19446 13.33913 -0.225690 0.323053 -0.542585
1.24346 13.26369 0.27436 -0.173319 1.165792 -0.988067
4.00848 13.25920 5.88371 -1.358012 -0.479487 -0.239171
1.52734 15.85466 2.12666 -0.337479 0.236655 -0.130521
4.10566 16.17470 4.30098 -0.353529 0.050038 -0.370427
1.48750 12.63324 7.77682 -0.664264 -0.322438 -3.336674
3.63037 12.44608 15.00133 -1.506672 -0.765972 -1.324981
1.20473 16.34083 10.87244 -2.703798 2.436244 2.579247
3.83690 15.29383 12.83302 -0.685151 -0.101172 0.267552
6.87976 1.21201 16.74664 0.810673 -0.838283 0.207355
8.16562 2.78690 6.40793 1.688753 -4.943004 -1.627379
7.01188 3.81285 2.00485 -0.755051 0.387269 -1.090261
10.05932 4.15637 4.24806 0.552934 -0.122439 -0.435122
6.65112 1.48767 8.77251 1.000354 -1.274203 1.426648
9.64407 1.55864 14.56480 0.091231 0.144872 -0.409975
7.19009 3.98471 11.03384 0.131905 -0.611106 0.460350
9.97658 4.17284 12.52909 0.316514 0.329468 0.177698
6.73049 6.66250 0.02238 0.719546 -0.246101 0.585857
9.77686 6.67283 6.79579 1.994432 3.009503 -0.296079
6.05896 9.65023 1.45520 -2.255690 -1.630118 0.409330
10.02261 9.58439 5.20616 0.947184 -0.439718 0.541474
7.09484 6.38509 8.92415 -1.915551 1.679453 1.515659
8.99079 7.03155 14.35536 1.989914 -0.042470 0.723262
6.78078 9.00780 11.19336 2.220579 0.076667 0.577083
9.73945 10.00197 12.45729 0.169928 -0.309070 -0.561203
8.04811 13.04917 15.66600 2.374625 0.928614 -0.764929
10.01625 12.21508 6.76040 0.495160 -0.220963 2.976832
6.37919 16.55797 2.34527 -1.628905 0.369197 -1.296187
7.28028 1.58503 4.11656 -2.012526 0.109429 0.075153
7.09606 13.61665 7.76493 0.346925 -1.846664 1.868994
10.46347 13.16988 13.94164 0.142237 -0.211323 0.200401
6.57693 15.69295 10.38966 0.704494 -0.876230 -0.538566
9.59477 15.92179 12.30573 0.392901 -0.358482 0.002070
12.48523 1.94902 16.78325 0.811136 1.019230 -1.355019
16.02358 1.43895 6.61797 0.306033 -0.075894 0.283729
12.97379 4.37068 2.17292 -0.664687 -0.482258 -1.643731
15.86376 3.83991 4.27254 1.259911 -0.257238 0.293661
13.43776 1.47235 8.95183 1.408905 0.186156 2.370318
15.24577 1.38195 14.76235 -0.681230 -0.580056 0.052797
12.79711 4.42171 10.67438 -0.619772 0.464877 -0.221830
14.98698 4.45833 13.25755 -2.427449 0.698637 0.184720
13.58718 7.26077 1.11455 0.693750 -0.908971 1.188842
15.95460 6.64717 5.90626 4.244749 0.601075 0.227580
12.95571 8.57713 4.05562 0.137606 4.315313 -2.316638
15.87264 9.80473 4.92764 0.668807 -0.347252 -0.936405
12.47272 7.05290 8.59834 -4.099920 2.332953 2.391857
15.51063 6.68273 15.65406 -0.384759 -0.355436 0.164127
12.18873 9.87472 10.27069 -2.345663 0.387834 -2.892537
16.31167 9.70960 14.27132 2.230049 -1.335150 2.319276
13.00897 13.74278 15.99227 1.331851 0.143473 -1.276421
15.55902 12.87162 6.47684 0.187788 0.606266 -0.073851
14.09956 14.92551 1.84284 0.346408 0.831911 -0.625824
16.05135 15.64102 4.31440 0.052362 -0.253153 -1.073926
12.71495 12.95780 8.67166 -0.758837 0.012494 0.404099
15.96219 12.85923 15.13281 0.202557 -0.352096 0.229480
12.74199 15.72453 10.85459 0.388271 0.529334 0.228442
15.55630 15.38878 12.82111 0.340454 -0.098642 -0.971117
0.33749 16.97265 1.02333 3.869323 0.447593 -0.135840
3.19281 2.99831 5.50981 3.806924 -1.092696 -0.590974
2.26485 2.50914 0.79942 -4.057088 -0.362813 0.848849
4.97418 5.58182 4.98500 -1.456147 -2.710931 2.022579
5.56584 2.98114 3.19358 -1.221227 7.201831 -0.502059
2.81705 0.57617 7.54441 0.186527 4.120373 0.351499
0.40332 2.60076 7.47286 0.043455 -3.905170 0.571830
0.92003 1.10316 10.22150 2.048699 -2.528154 -2.780425
3.98508 2.09312 12.97778 1.347099 1.943685 3.171107
3.04307 3.05571 9.23510 -3.843862 -0.946970 1.410693
4.06595 4.68328 14.77922 3.094580 3.342305 -3.365788
6.49698 4.10849 12.84556 -2.876112 -0.747262 -3.223039
3.80809 4.98141 11.62527 -0.758087 -3.917896 1.415902
2.18822 0.49815 15.28798 1.350348 2.522954 1.927856
16.53641 2.37366 15.99250 0.202764 -3.966531 -0.850202
0.42052 4.96764 0.90860 3.902181 -1.194111 -0.714267
4.82007 12.46913 4.30163 -3.017657 -1.148977 2.254548
4.24970 10.17053 1.98725 3.635875 0.766976 2.684561
2.09094 10.81408 4.20944 1.887925 -0.926704 -3.860487
3.25162 5.10753 7.45311 2.517546 3.292237 0.847367
1.46307 5.48598 9.85568 3.731067 -1.032811 -0.729512
3.09847 7.77896 14.06705 4.664017 -0.000919 1.148883
4.72152 10.70987 14.65374 -3.477442 -0.068455 -2.353250
5.84039 8.26197 12.69989 -3.409006 4.802581 -1.973857
3.28442 9.88887 11.90734 -1.486029 -2.109572 3.572390
2.91055 6.55392 16.80338 -0.208415 -1.706527 -3.851668
0.31248 6.41698 15.15894 -1.774141 -0.549886 4.535323
3.33643 15.05533 5.61013 3.133717 -1.126429 -2.306878
2.44862 14.65306 0.89794 -3.902485 -0.227980 1.295346
5.14172 0.53521 5.29155 -4.356872 -0.992839 1.263913
5.27892 15.27883 3.15290 -0.459314 3.846830 1.074999
2.75284 0.01753 3.15894 0.390041 -3.865811 0.276298
2.36243 12.28188 6.13160 1.977923 2.995186 2.799224
16.84144 13.64963 7.62881 1.061794 -3.324017 -1.818708
3.09641 13.44855 13.37562 2.176012 1.400255 1.669994
4.92195 16.27771 14.17829 -3.709440 1.321221 -1.789042
4.86003 14.87207 11.13914 0.987714 2.165904 1.781826
2.21481 16.42455 12.54212 1.339971 -2.326147 -2.579284
2.05542 11.95431 16.04075 2.226864 3.626602 0.388528
16.70276 14.04048 16.42636 1.625144 -3.945491 -1.216431
6.17133 16.62947 0.52286 1.184531 3.166894 1.971284
9.56609 2.59747 5.25844 -0.741601 2.934154 4.363624
7.90464 2.31212 1.09805 -5.084479 0.381236 -4.277712
10.91077 5.49896 5.58080 -3.831476 -0.970055 0.431585
11.54444 3.33317 3.09696 0.823199 3.606275 0.253124
8.43308 4.95509 3.12153 0.235956 0.173459 0.270314
8.18387 1.43286 7.69019 -3.157023 2.430217 0.090696
5.29512 2.54851 7.90775 -2.168122 -10.127829 3.088718
5.98212 16.75978 8.91084 2.394385 1.384273 2.479214
8.83151 2.86870 13.42620 4.030427 -0.024785 0.463736
7.18098 2.09264 10.55958 -1.146172 2.864402 -2.598987
10.41307 5.74949 13.71945 -2.987131 -0.737302 -1.074048
11.67059 3.31741 11.87510 -1.210058 3.757005 -0.898674
8.97417 4.70869 11.01905 -2.117016 -2.604117 2.868336
8.15441 0.51969 15.38292 0.557622 3.924417 0.888541
6.13594 4.84147 0.50474 2.489716 2.209333 1.329500
8.95884 7.96624 5.66807 3.751397 0.322538 1.361341
6.46160 7.75616 1.65147 -0.210021 1.225799 -3.393540
10.80288 10.47156 6.67481 -2.683524 1.681491 -2.221214
11.26687 9.37711 3.69179 1.122810 -1.137950 3.810613
8.48289 5.58342 7.81563 1.816304 15.284666 7.677951
5.79260 7.00936 7.72018 1.595618 -3.632160 0.032596
6.14435 4.99823 9.86888 4.207127 -0.081642 1.205481
9.69477 8.95152 14.20848 -0.921892 -1.377264 -2.557966
7.89428 7.69874 10.21310 -3.546353 -0.168922 -0.666700
10.88920 11.70074 12.64649 -2.835888 -0.319627 2.357303
10.59952 9.00741 11.05379 0.993597 3.910977 1.715593
7.91912 10.46478 11.86346 1.473388 -3.940444 -0.077546
8.62757 6.65677 16.34069 -2.943456 0.821107 -1.839302
5.69607 7.36028 15.60859 -2.100775 -3.082517 2.237401
6.71000 2.66713 5.42805 4.265625 -2.613753 -1.731025
5.95475 1.15617 3.01157 3.047673 -6.390345 -0.756022
8.21593 12.02515 7.52137 1.080942 3.281144 -0.811695
5.12541 13.11490 7.61344 1.540646 0.606732 -2.602173
9.08501 14.32743 13.26521 4.333723 1.388926 -1.136041
7.57186 14.23477 9.60858 -3.136353 1.658724 -1.717573
10.64609 0.23891 13.46201 -4.025999 0.184847 0.020493
10.75540 15.37512 10.79238 1.591643 1.728368 3.101803
7.80105 16.73394 11.66734 0.798938 -3.545109 -1.239951
9.77262 12.43035 15.47057 -2.069608 2.125889 -3.020266
14.91284 2.59440 5.48904 3.799113 0.313703 -0.266809
13.57720 3.44037 0.49717 -3.138548 -0.816200 1.856294
16.95325 5.11035 5.28458 -3.625611 -0.019852 -0.958293
0.10534 2.79632 3.13838 -0.201948 3.901276 -0.009265
14.55307 4.96295 3.27913 -0.710305 -4.011046 -1.054665
14.97025 0.54351 8.06905 -0.813856 3.725551 -1.420032
13.04295 0.66323 10.66485 0.503107 -2.354674 -2.965599
14.62105 2.52240 13.26440 2.067459 1.724707 2.957756
13.77802 3.38780 9.23707 -2.190305 -1.821679 2.377454
14.32624 5.37129 14.80602 3.293058 0.843386 -1.155491
14.17123 5.35201 11.70656 -1.135425 -4.220428 1.336768
13.59941 0.73813 15.68658 1.428430 3.933314 0.049215
10.82555 2.62715 15.86022 0.697172 -3.234696 -1.177813
12.24303 6.00290 1.66259 4.148568 -0.858259 0.516345
16.88558 8.34380 5.74022 -4.040004 0.337241 -1.713102
14.02535 8.51913 2.48122 -3.272972 -2.534256 0.610084
16.58665 11.57151 5.45189 -3.718892 -0.977396 1.446285
16.25777 9.74099 3.09008 2.535065 1.889614 3.241517
13.95735 9.60830 5.33353 1.522305 -1.440875 -3.244977
10.73408 7.61744 8.16411 -0.464696 -3.553436 -3.677788
11.62384 5.77647 9.82061 3.130135 -2.684925 -0.020986
15.02196 8.54057 15.24369 4.069333 -1.119314 -1.501060
12.60513 9.01805 8.59009 -0.824121 0.892829 3.127872
16.92659 11.19856 15.33988 -3.837218 0.301401 -2.409763
0.84465 8.80251 13.65547 -2.189418 3.272543 -1.355139
15.21157 6.41591 0.52027 -2.739697 2.506576 -2.279006
14.83874 14.34172 5.32047 3.525261 -0.594822 0.617771
13.96674 15.20317 16.91831 -1.533107 -2.763612 1.292829
16.95616 0.05530 5.49098 -3.510606 0.032572 0.080448
0.48645 14.73882 3.40489 -0.417628 4.109248 -0.511341
14.99953 16.36025 2.83992 0.300264 -3.470485 1.011112
14.04702 11.93264 7.52291 0.577183 3.685088 0.090055
11.17302 13.54995 7.62150 0.747876 -3.934886 0.218286
11.95051 11.85511 10.15031 2.154196 -1.214661 -3.093832
16.20258 13.57803 13.32770 -1.772842 2.198084 2.838708
13.63538 14.61718 9.42283 -3.524460 -1.050672 1.184294
16.27301 16.78535 14.08758 -3.392336 0.457877 -1.006180
16.34925 15.64636 11.05676 1.875446 0.698269 3.559795
13.54017 15.31942 12.64166 2.481209 0.957039 -3.218602
14.17173 12.39000 15.48101 1.830737 3.637823 -0.004500
12.03152 14.28460 14.40016 -1.332086 -3.103427 2.029007
2.77811 4.86848 2.92117 -0.171814 -2.590698 0.382264
0.64643 12.32724 1.86321 0.556415 0.714830 -0.167739
5.25497 2.11928 15.97928 0.402200 -2.317136 -0.337710
6.02012 3.94938 7.17341 -2.758724 5.315083 -0.407273
0.60677 11.31080 11.92919 3.707663 0.263804 -0.528312
4.67418 13.56009 16.06769 -0.136658 -0.205970 0.020078
2.13690 15.33534 9.62142 -1.760664 5.245559 1.187583
8.74685 10.80076 4.57781 0.750574 -3.613047 1.181519
8.65238 2.41799 3.14932 -0.743801 -3.091866 -0.237229
7.56137 14.93382 6.50006 1.766693 -2.087386 0.939528
11.91018 0.96096 1.27529 1.084311 0.016682 -0.606445
12.56355 6.83504 4.66237 -8.692401 5.303615 -2.991881
13.56221 7.36863 10.09329 1.051053 -1.056613 -0.668243
13.63968 9.58299 11.43158 -3.228115 0.796157 0.304090
2.01905 3.93544 15.49620 -0.702339 0.941292 0.213549
0.80961 8.56610 10.60690 0.864874 -0.077600 1.260301
8.29990 4.36755 7.21979 2.921679 -3.354520 -1.284283
6.30782 10.14125 16.65754 -2.497699 -3.608645 -1.218207
8.18227 16.17786 2.73231 -0.189972 -1.085211 -3.135256
7.96879 0.00344 4.90407 -1.016125 2.058937 1.911677
4.05881 7.05668 9.69596 -1.692968 -0.205423 -0.217562
1.30092 3.16562 11.80452 2.032367 -0.979825 -0.866569
7.42311 6.80560 13.34767 1.818818 0.057778 1.194387
4.86545 9.23864 5.08270 -1.386595 -0.161152 1.026404
2.03019 9.37150 1.27028 -1.690354 -1.675787 0.534667
15.50903 6.31403 7.96745 0.298335 -0.883000 0.431211
1.59242 7.89385 7.67033 -0.890752 -1.218243 -0.315199
1.01954 10.76931 8.69692 -0.740330 0.840032 -0.896505
2.84250 13.68863 9.03239 2.858080 -6.791675 -3.173489
7.43301 10.75278 2.64647 -1.652941 -1.522479 -2.942395
7.04465 11.96827 0.19108 2.499849 5.307355 2.122355
9.76734 12.84047 4.73405 4.290308 5.924607 0.672123
8.09545 15.12594 16.16756 1.390302 -0.920306 0.600974
15.14305 13.10804 2.19288 0.578522 0.564219 -0.925223
5.33133 9.80883 9.85073 -0.279936 1.051072 0.730095
7.00897 12.79227 13.81814 -0.802724 -2.033562 -0.263107
12.11969 14.73026 2.60996 -0.643133 2.175227 0.782585
11.72533 1.30300 7.69669 0.750049 0.085535 -1.253823
0.10102 4.74351 13.15682 -3.121063 1.660168 1.743611
14.17565 6.67817 4.84208 13.710107 -0.691708 1.497473
15.29869 10.50430 12.57979 -0.102683 0.804015 4.428578
12.78520 8.35804 16.47324 0.670014 0.560226 -0.019676
11.62221 12.89805 0.35561 0.233745 0.225300 0.539265
3.28501 5.42915 2.15144 0.551712 0.183173 -0.659151
1.69311 12.45872 2.11953 1.564342 -0.599413 -0.245559
4.61905 2.41336 16.82737 -0.063701 -0.177763 0.067176
2.22441 5.59406 3.50118 -0.437015 0.248984 0.601681
0.24042 11.67111 1.10808 0.165601 -1.223534 -1.305662
5.57662 3.01730 15.46293 0.164311 0.290132 -0.274816
6.10037 8.98264 4.66661 0.487850 0.299618 -0.640256
2.28326 10.09488 0.17563 -0.259557 0.885915 -0.092665
15.01505 7.45825 8.51746 0.494687 0.228062 -0.853383
2.43832 8.88725 7.40506 0.875588 -0.133942 0.069788
2.01183 10.46430 9.57523 0.363914 1.009116 -0.511888
3.97885 12.97963 9.14257 0.996802 -1.589705 -0.641320
6.92787 11.99203 2.88095 -0.497000 -0.246629 0.081379
7.27745 12.53707 1.35488 1.146912 2.606822 0.423241
8.50964 13.23698 4.53584 -0.281803 -0.046032 0.334532
6.99172 15.70849 15.68687 -0.359977 -0.820654 -0.442096
14.43014 12.31345 2.96342 -1.172551 -0.009792 0.565915
5.89670 10.03993 8.65580 0.902473 -0.129302 -0.008256
6.89315 13.94324 13.16031 0.293102 0.694191 0.379435
11.94417 13.48665 3.05363 0.653366 -0.421871 -0.051049
10.64513 1.04937 8.43483 -0.015101 -0.104517 0.912147
0.35010 5.84048 12.43223 -0.561541 0.402309 -0.234167
13.52549 5.52858 5.10637 3.838735 -2.675996 2.054587
16.00443 10.25770 11.49465 0.576063 -0.589480 0.094842
11.48797 8.11683 16.36629 -0.868067 -0.664135 0.597856
11.72316 11.56364 0.28389 0.405743 -0.356792 -0.759312
6.97879 4.06576 6.74141 -2.176352 0.263448 -0.729120
6.05822 3.77598 8.24582 1.031796 2.362728 0.862473
5.54980 3.09379 6.67430 -0.004039 1.952385 -2.702392
16.95040 11.45026 12.73981 0.030520 1.044759 0.848656
1.38335 12.07463 11.97813 0.417004 0.352926 -0.065636
0.07482 11.41164 11.00268 -0.175514 0.425100 -0.664616
5.73218 13.51057 15.74919 -0.852063 0.265755 0.026684
4.31002 14.59618 16.01786 -0.125296 -0.086556 -0.122615
4.61030 13.21893 0.10880 -0.078718 0.059310 0.020704
1.48486 14.58366 9.19264 -2.557628 1.332025 0.546506
2.51259 15.99993 8.83377 0.040580 0.297384 -0.017759
2.98257 14.87169 10.13286 0.254645 2.009180 2.207217
7.85632 10.27875 4.26271 -0.207805 -1.126189 1.378569
8.48035 11.47983 5.35166 -1.212562 -0.781126 0.860355
9.16388 11.38863 3.74566 -0.351336 -1.558334 -0.094885
9.56523 2.40095 3.75189 -0.019779 -0.775761 -0.980535
8.81284 1.86722 2.21547 0.748335 -0.081516 0.600317
8.39994 3.45568 2.97803 0.905804 0.113047 0.184218
6.92984 15.51211 7.13819 -1.374832 0.605093 1.360241
7.34956 14.08821 5.83916 -0.491287 -0.782295 -0.011990
6.96280 15.45436 5.74897 -0.439384 0.486639 -0.559497
12.60687 1.13221 2.11547 -0.146082 -0.037679 -0.192922
10.92484 1.29173 1.53165 -0.764875 0.277377 0.271184
11.89999 16.89930 1.02556 -0.077515 -0.235652 -0.160086
13.04654 6.09108 3.99319 -3.698763 -0.319191 -2.509022
12.92703 6.74090 5.69827 -3.438121 0.763757 1.902943
11.47911 6.69381 4.66639 -0.993712 -0.607266 0.228297
14.08432 8.29276 9.95994 0.622593 -0.034572 -0.636891
12.93055 7.42982 10.97754 -0.510640 -0.496329 -0.378174
14.25693 6.55829 10.20342 0.523073 -0.567663 0.336824
13.42872 10.09205 12.40286 -1.190144 -0.428985 -1.064073
13.79235 8.54425 11.61311 0.252354 -0.034907 0.967873
14.52804 9.99559 10.99842 -0.692975 0.005813 -1.684687
2.25579 4.20377 14.46098 -0.547086 -0.268239 0.371999
2.90129 3.57904 16.01142 0.011026 -0.022236 0.059528
1.25807 3.17496 15.51481 -0.807567 -0.095168 -0.175765
1.35944 7.62146 10.56828 -0.275821 -0.177136 0.143857
16.74197 8.36737 10.69487 -0.281696 -0.155121 0.020550
1.01287 9.08295 9.66213 -0.368546 -0.840368 0.486942
7.88119 5.14588 6.53555 -0.673261 -1.584949 -3.820081
7.71118 4.30645 8.14748 -0.619156 -3.113392 1.091494
9.39333 4.56470 7.41804 2.400564 -3.374867 -1.488743
5.68203 11.04797 16.42550 -0.367235 -2.168634 -0.606353
7.35657 10.35340 16.46141 0.266775 -1.700670 -0.658492
5.96613 9.32215 16.03635 -0.258987 -0.592700 -0.448367
8.72215 15.96855 1.80723 -0.003232 -0.248526 -0.453704
8.65677 0.01818 3.21742 0.260250 -0.275468 -1.106146
8.23094 15.30802 3.37845 0.458423 -0.395546 -0.260731
9.02200 16.92439 4.68462 0.464738 -0.238559 0.761447
7.42433 16.14611 4.49755 0.063395 0.597316 0.685215
7.82521 0.05736 5.97509 0.140329 0.248963 0.326506
4.82959 6.31514 9.81465 -0.055661 -0.277742 0.399810
4.46238 7.90640 9.14892 -0.344137 -0.166240 0.088598
3.67942 7.35494 10.67861 0.034606 0.118247 0.066082
1.42763 2.09178 11.65716 0.367587 0.084527 -0.061071
1.58409 3.38183 12.84698 0.338763 -0.517752 -0.641030
0.26663 3.44002 11.62335 0.222530 -0.598781 -0.647300
6.56147 6.89796 14.02507 0.648135 -0.046322 -0.365366
7.41329 7.55427 12.54462 0.952985 -0.700255 0.544349
7.43029 5.84588 12.88822 0.156992 -0.872329 -0.207838
-----------------------------------------------------------------------------------
total drift: 0.039387 0.026865 -0.065023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.7756422432 eV
energy without entropy= -1799.7203325258 energy(sigma->0) = -1799.75720567
d Force = 0.3403515E-01[ 0.340E-01, 0.341E-01] d Energy = 0.3402641E-01 0.874E-05
d Force =-0.4844960E-01[-0.485E-01,-0.484E-01] d Ewald =-0.4844925E-01-0.355E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.37E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 96 -------------------------------------------
--------------------------------------------
Iteration 96( 1) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 96( 2) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 96( 3) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 96( 4) number of electron 1312.0000232 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.4182206 -503.9971387 -539.5358745 -5.6680145 -3.5815573 39.4822157
in kB -172.6484574 -164.3583941 -175.9479232 -1.8483949 -1.1679809 12.8755365
external PRESSURE = -170.9849249 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.05 kB
total pressure = -167.94 kB
Total+kin. -169.494 -161.337 -172.977 -2.100 -0.945 12.858
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12395 1.34242 16.78465 0.193504 -0.697524 0.037521
4.13821 1.63348 6.54859 -2.288004 -0.956100 -1.470093
1.37998 3.74833 1.97391 -1.216402 -0.292565 -0.734285
4.15882 4.05751 4.13721 0.832830 0.484276 1.262819
1.77553 1.76770 8.61564 -0.001293 0.962125 0.075814
4.09106 1.03192 14.66342 -0.968149 -0.755081 -1.355563
2.40357 4.13116 10.64697 0.710978 0.858992 -1.563785
4.58017 3.98392 13.03469 0.258383 -0.082231 -0.443685
1.39600 5.48006 16.38548 -1.160732 1.121567 0.766448
4.99562 5.44591 6.84492 -2.433439 1.326050 -1.065450
0.97940 10.59754 2.66094 -0.660858 -0.141129 2.184365
3.99410 10.73328 3.83825 -1.123127 1.025763 -1.783350
2.63052 6.34622 8.69321 0.753560 -2.311447 -0.135852
3.99822 6.59566 15.27511 -0.747609 0.394542 0.542646
1.40020 9.61985 12.04590 1.107512 -0.687398 1.710366
4.21270 9.19443 13.33917 -0.226199 0.323283 -0.544109
1.24344 13.26368 0.27434 -0.172771 1.165776 -0.987382
4.00852 13.25919 5.88368 -1.358352 -0.479441 -0.238799
1.52731 15.85466 2.12663 -0.336232 0.236833 -0.130603
4.10559 16.17468 4.30097 -0.352954 0.050293 -0.370576
1.48753 12.63324 7.77678 -0.663169 -0.322152 -3.335265
3.63042 12.44611 15.00133 -1.507939 -0.766916 -1.326095
1.20475 16.34083 10.87244 -2.704857 2.437104 2.578278
3.83684 15.29389 12.83304 -0.684713 -0.101290 0.267246
6.87971 1.21202 16.74666 0.810968 -0.838437 0.207044
8.16562 2.78687 6.40789 1.689835 -4.942023 -1.624589
7.01188 3.81282 2.00482 -0.753103 0.386430 -1.089216
10.05928 4.15637 4.24804 0.553066 -0.122200 -0.434568
6.65107 1.48766 8.77255 1.000321 -1.273015 1.424980
9.64404 1.55868 14.56480 0.090408 0.144115 -0.410227
7.19009 3.98471 11.03385 0.131704 -0.611664 0.460283
9.97662 4.17284 12.52908 0.316469 0.329863 0.177667
6.73049 6.66251 0.02239 0.720664 -0.245544 0.586327
9.77685 6.67287 6.79579 1.991586 3.007840 -0.295549
6.05894 9.65022 1.45523 -2.254400 -1.629594 0.408982
10.02259 9.58439 5.20622 0.948700 -0.440245 0.539974
7.09484 6.38510 8.92422 -1.914831 1.677114 1.513319
8.99074 7.03153 14.35539 1.990220 -0.043001 0.724621
6.78079 9.00779 11.19334 2.219765 0.076837 0.577737
9.73947 10.00193 12.45724 0.169157 -0.310057 -0.560664
8.04811 13.04916 15.66605 2.374019 0.929721 -0.764720
10.01625 12.21510 6.76049 0.494501 -0.221748 2.974955
6.37917 16.55797 2.34528 -1.628670 0.369627 -1.296422
7.28030 1.58505 4.11657 -2.011766 0.107539 0.074814
7.09604 13.61659 7.76494 0.346706 -1.846162 1.868432
10.46350 13.16993 13.94159 0.140077 -0.211800 0.199761
6.57696 15.69299 10.38965 0.704788 -0.876334 -0.537940
9.59474 15.92176 12.30575 0.393362 -0.357593 0.001107
12.48523 1.94902 16.78322 0.812150 1.020389 -1.356003
16.02362 1.43893 6.61794 0.305724 -0.075766 0.284669
12.97376 4.37066 2.17289 -0.664861 -0.479888 -1.643574
15.86375 3.83991 4.27256 1.260374 -0.256691 0.293871
13.43778 1.47233 8.95180 1.408442 0.185999 2.370498
15.24577 1.38194 14.76231 -0.680568 -0.578877 0.052347
12.79711 4.42176 10.67437 -0.620090 0.464197 -0.222559
14.98696 4.45831 13.25756 -2.427002 0.698836 0.185510
13.58724 7.26080 1.11457 0.692617 -0.908555 1.188357
15.95462 6.64722 5.90629 4.242516 0.599587 0.225138
12.95572 8.57716 4.05569 0.136969 4.311698 -2.316898
15.87269 9.80468 4.92766 0.667355 -0.347343 -0.936797
12.47266 7.05294 8.59833 -4.098267 2.332669 2.391916
15.51065 6.68274 15.65403 -0.385511 -0.355043 0.165347
12.18872 9.87473 10.27067 -2.345107 0.387595 -2.892846
16.31172 9.70960 14.27129 2.229419 -1.335988 2.319190
13.00898 13.74276 15.99225 1.333161 0.143968 -1.278575
15.55902 12.87159 6.47683 0.188454 0.605765 -0.072408
14.09960 14.92550 1.84281 0.349211 0.832384 -0.626236
16.05138 15.64101 4.31445 0.054444 -0.253513 -1.072673
12.71492 12.95781 8.67170 -0.757894 0.012927 0.404030
15.96215 12.85921 15.13279 0.205663 -0.352418 0.228936
12.74201 15.72451 10.85458 0.388020 0.529860 0.228322
15.55630 15.38878 12.82112 0.340429 -0.097724 -0.972478
0.33749 16.97265 1.02337 3.869231 0.447111 -0.135962
3.19284 2.99836 5.50984 3.806715 -1.092874 -0.591041
2.26479 2.50913 0.79937 -4.056796 -0.363176 0.848747
4.97417 5.58174 4.98501 -1.456439 -2.710303 2.021838
5.56577 2.98118 3.19363 -1.219886 7.198879 -0.502787
2.81707 0.57618 7.54440 0.186769 4.120389 0.351323
0.40332 2.60069 7.47292 0.043606 -3.904853 0.571550
0.91998 1.10313 10.22150 2.048551 -2.526444 -2.779977
3.98508 2.09312 12.97780 1.346708 1.943888 3.170717
3.04306 3.05569 9.23513 -3.843448 -0.946817 1.410564
4.06595 4.68338 14.77922 3.094166 3.342149 -3.365526
6.49693 4.10849 12.84554 -2.875956 -0.747115 -3.222990
3.80805 4.98142 11.62531 -0.757806 -3.918050 1.415821
2.18825 0.49813 15.28795 1.350464 2.522711 1.927685
16.53649 2.37365 15.99247 0.202383 -3.966835 -0.850052
0.42056 4.96765 0.90861 3.902143 -1.194162 -0.713939
4.82005 12.46918 4.30168 -3.017444 -1.149048 2.254616
4.24965 10.17058 1.98729 3.636054 0.767024 2.684691
2.09095 10.81409 4.20941 1.888064 -0.926742 -3.859879
3.25160 5.10756 7.45310 2.517972 3.292149 0.847328
1.46308 5.48600 9.85570 3.730763 -1.033147 -0.729272
3.09851 7.77899 14.06703 4.664203 -0.000789 1.149095
4.72155 10.70993 14.65379 -3.477385 -0.067968 -2.353112
5.84035 8.26205 12.69982 -3.406906 4.800873 -1.972851
3.28443 9.88889 11.90733 -1.485746 -2.109830 3.572345
2.91053 6.55386 16.80332 -0.208074 -1.705926 -3.851105
0.31250 6.41697 15.15902 -1.773921 -0.549865 4.534225
3.33647 15.05539 5.61012 3.133188 -1.126366 -2.307056
2.44865 14.65299 0.89795 -3.902818 -0.227383 1.295070
5.14168 0.53529 5.29154 -4.356634 -0.992639 1.264097
5.27894 15.27886 3.15286 -0.458893 3.846353 1.074819
2.75287 0.01747 3.15885 0.389445 -3.865637 0.276546
2.36240 12.28189 6.13162 1.978131 2.994685 2.797866
16.84142 13.64959 7.62881 1.061008 -3.323542 -1.819405
3.09640 13.44859 13.37562 2.176042 1.400422 1.669768
4.92196 16.27778 14.17825 -3.709791 1.320764 -1.788894
4.86006 14.87207 11.13920 0.987609 2.165830 1.781808
2.21480 16.42453 12.54208 1.340388 -2.325821 -2.578013
2.05544 11.95430 16.04077 2.226645 3.626598 0.388511
16.70280 14.04045 16.42636 1.623753 -3.945194 -1.216900
6.17134 16.62953 0.52281 1.184617 3.166398 1.971474
9.56604 2.59747 5.25852 -0.740853 2.934555 4.360738
7.90463 2.31215 1.09798 -5.084228 0.382091 -4.276228
10.91075 5.49896 5.58074 -3.833483 -0.972397 0.430555
11.54443 3.33317 3.09695 0.821860 3.605525 0.253811
8.43310 4.95509 3.12157 0.236257 0.173902 0.271459
8.18389 1.43291 7.69026 -3.157252 2.430161 0.089880
5.29514 2.54844 7.90777 -2.166097 -10.126595 3.086529
5.98215 16.75990 8.91081 2.393951 1.383117 2.479964
8.83149 2.86873 13.42624 4.030702 -0.024986 0.463902
7.18096 2.09265 10.55959 -1.146580 2.864406 -2.598999
10.41308 5.74951 13.71944 -2.987139 -0.737686 -1.074376
11.67062 3.31743 11.87510 -1.210286 3.757161 -0.898358
8.97416 4.70866 11.01903 -2.117088 -2.603726 2.868630
8.15445 0.51973 15.38292 0.557853 3.923921 0.888407
6.13595 4.84145 0.50476 2.489936 2.208388 1.330523
8.95878 7.96620 5.66808 3.751505 0.322207 1.362719
6.46162 7.75619 1.65147 -0.211062 1.225702 -3.393753
10.80287 10.47158 6.67476 -2.683423 1.681554 -2.219967
11.26686 9.37711 3.69173 1.123349 -1.137061 3.812264
8.48281 5.58344 7.81568 1.812610 15.270772 7.672382
5.79259 7.00931 7.72020 1.595879 -3.631412 0.032962
6.14429 4.99824 9.86893 4.207692 -0.081346 1.205344
9.69476 8.95148 14.20853 -0.922077 -1.376835 -2.559339
7.89428 7.69876 10.21312 -3.546356 -0.168975 -0.666770
10.88925 11.70074 12.64651 -2.835763 -0.318628 2.357702
10.59950 9.00743 11.05376 0.993250 3.911147 1.716046
7.91911 10.46474 11.86340 1.473590 -3.940063 -0.077540
8.62761 6.65674 16.34065 -2.944225 0.820847 -1.840489
5.69607 7.36025 15.60855 -2.101314 -3.082350 2.237591
6.71005 2.66714 5.42808 4.264510 -2.614089 -1.732062
5.95481 1.15608 3.01151 3.047040 -6.386964 -0.755055
8.21598 12.02507 7.52132 1.080869 3.281232 -0.810921
5.12539 13.11491 7.61343 1.541376 0.606281 -2.602225
9.08501 14.32752 13.26521 4.333889 1.387889 -1.135532
7.57186 14.23473 9.60867 -3.136328 1.658841 -1.717566
10.64608 0.23893 13.46197 -4.025994 0.184631 0.020800
10.75541 15.37507 10.79247 1.591239 1.728095 3.101901
7.80103 16.73391 11.66734 0.798689 -3.544959 -1.239874
9.77256 12.43040 15.47051 -2.067846 2.126083 -3.020074
14.91291 2.59436 5.48903 3.798920 0.313446 -0.266981
13.57718 3.44031 0.49713 -3.139113 -0.817248 1.856162
16.95325 5.11031 5.28461 -3.625382 -0.021394 -0.958847
0.10543 2.79627 3.13845 -0.202229 3.901344 -0.010044
14.55307 4.96287 3.27910 -0.710335 -4.011562 -1.054067
14.97025 0.54346 8.06899 -0.813563 3.725419 -1.420198
13.04294 0.66321 10.66482 0.503192 -2.354844 -2.965552
14.62107 2.52242 13.26450 2.067252 1.724185 2.957419
13.77794 3.38783 9.23700 -2.189847 -1.821530 2.377669
14.32630 5.37128 14.80606 3.293009 0.843023 -1.156316
14.17126 5.35203 11.70655 -1.135481 -4.220643 1.337060
13.59933 0.73823 15.68658 1.428000 3.932400 0.049685
10.82557 2.62713 15.86028 0.697807 -3.234887 -1.177224
12.24301 6.00293 1.66263 4.149674 -0.859832 0.516179
16.88555 8.34374 5.74023 -4.039316 0.338637 -1.713149
14.02530 8.51923 2.48125 -3.272528 -2.534539 0.609578
16.58659 11.57158 5.45188 -3.718568 -0.977422 1.446232
16.25773 9.74101 3.09013 2.535364 1.889614 3.241605
13.95737 9.60824 5.33354 1.522945 -1.439379 -3.244782
10.73405 7.61743 8.16413 -0.464615 -3.553759 -3.677859
11.62385 5.77642 9.82061 3.130345 -2.684545 -0.020676
15.02201 8.54059 15.24370 4.069598 -1.119201 -1.501526
12.60513 9.01806 8.59007 -0.824068 0.892112 3.128130
16.92655 11.19857 15.33989 -3.837388 0.302157 -2.409634
0.84467 8.80250 13.65545 -2.189287 3.272454 -1.355022
15.21152 6.41592 0.52022 -2.738746 2.506291 -2.278728
14.83874 14.34169 5.32047 3.524881 -0.593925 0.616762
13.96673 15.20315 16.91842 -1.533737 -2.763490 1.293223
16.95615 0.05532 5.49098 -3.511083 0.032116 0.079954
0.48644 14.73889 3.40493 -0.418711 4.108852 -0.511151
14.99956 16.36017 2.83988 0.297964 -3.470749 1.010302
14.04697 11.93269 7.52293 0.577060 3.684729 0.089880
11.17302 13.54993 7.62147 0.747590 -3.934697 0.218458
11.95059 11.85515 10.15036 2.153493 -1.215002 -3.093803
16.20259 13.57808 13.32774 -1.773344 2.197667 2.839019
13.63532 14.61716 9.42280 -3.524281 -1.050746 1.184473
16.27295 16.78538 14.08752 -3.392294 0.457646 -1.005607
16.34922 15.64644 11.05675 1.874890 0.697650 3.560502
13.54017 15.31948 12.64161 2.481205 0.956562 -3.217937
14.17172 12.39002 15.48103 1.828948 3.638719 -0.003855
12.03149 14.28459 14.40016 -1.331206 -3.103938 2.030729
2.77817 4.86845 2.92119 -0.173034 -2.591975 0.381449
0.64655 12.32726 1.86321 0.555139 0.714718 -0.167618
5.25499 2.11924 15.97929 0.399229 -2.316970 -0.334562
6.02015 3.94953 7.17335 -2.762433 5.310437 -0.407612
0.60684 11.31081 11.92919 3.716864 0.262246 -0.533961
4.67413 13.56008 16.06761 -0.132431 -0.202271 0.022491
2.13688 15.33541 9.62144 -1.757614 5.250395 1.190220
8.74689 10.80068 4.57786 0.754152 -3.614418 1.172905
8.65242 2.41793 3.14925 -0.740675 -3.093622 -0.236779
7.56138 14.93377 6.50004 1.768199 -2.090915 0.932288
11.91022 0.96096 1.27527 1.092369 0.014272 -0.605169
12.56342 6.83497 4.66232 -8.688738 5.297257 -2.988289
13.56222 7.36861 10.09334 1.041654 -1.058893 -0.667817
13.63967 9.58296 11.43155 -3.234655 0.803872 0.311424
2.01905 3.93542 15.49613 -0.702401 0.945984 0.213411
0.80956 8.56611 10.60694 0.866653 -0.079332 1.256819
8.29995 4.36753 7.21980 2.926712 -3.344134 -1.282047
6.30785 10.14118 16.65753 -2.502880 -3.600277 -1.217384
8.18227 16.17793 2.73231 -0.189636 -1.086920 -3.137743
7.96879 0.00332 4.90414 -1.021447 2.060352 1.907560
4.05885 7.05664 9.69601 -1.697059 -0.202471 -0.218338
1.30101 3.16567 11.80445 2.034126 -0.981919 -0.861498
7.42305 6.80554 13.34769 1.818116 0.068146 1.197065
4.86552 9.23865 5.08264 -1.389687 -0.160574 1.027864
2.03022 9.37147 1.27036 -1.690737 -1.675072 0.534070
15.50900 6.31399 7.96747 0.296390 -0.877622 0.433520
1.59242 7.89385 7.67032 -0.890793 -1.218923 -0.314775
1.01951 10.76929 8.69689 -0.736191 0.839342 -0.892852
2.84256 13.68861 9.03237 2.862794 -6.794212 -3.171446
7.43302 10.75280 2.64647 -1.654239 -1.517144 -2.940435
7.04465 11.96829 0.19106 2.496889 5.301505 2.117039
9.76736 12.84047 4.73407 4.290883 5.923742 0.672723
8.09543 15.12598 16.16756 1.390786 -0.920894 0.600758
15.14302 13.10803 2.19280 0.581688 0.568064 -0.929142
5.33128 9.80881 9.85076 -0.279099 1.050921 0.728973
7.00902 12.79225 13.81818 -0.802074 -2.036593 -0.262102
12.11967 14.73027 2.60992 -0.644096 2.174980 0.781936
11.72533 1.30306 7.69668 0.750513 0.086008 -1.254696
0.10101 4.74356 13.15684 -3.119786 1.658405 1.742898
14.17570 6.67815 4.84210 13.704716 -0.689989 1.499128
15.29875 10.50430 12.57981 -0.106301 0.805663 4.432357
12.78522 8.35800 16.47325 0.674529 0.561282 -0.019529
11.62226 12.89807 0.35560 0.232022 0.224619 0.539289
3.28474 5.42931 2.15145 0.553464 0.183566 -0.660453
1.69325 12.45868 2.11940 1.565418 -0.599930 -0.245451
4.61905 2.41324 16.82756 -0.061665 -0.178353 0.063917
2.22436 5.59395 3.50110 -0.438098 0.250092 0.603469
0.24093 11.67087 1.10809 0.166086 -1.224121 -1.306841
5.57653 3.01724 15.46291 0.164598 0.291204 -0.274900
6.10026 8.98264 4.66648 0.491296 0.298929 -0.641548
2.28305 10.09501 0.17575 -0.259362 0.885367 -0.092713
15.01510 7.45850 8.51758 0.496715 0.222720 -0.855533
2.43835 8.88719 7.40510 0.876161 -0.133048 0.069589
2.01215 10.46443 9.57522 0.359500 1.009529 -0.515103
3.97897 12.97943 9.14239 0.993193 -1.589547 -0.642484
6.92784 11.99229 2.88084 -0.495474 -0.251158 0.080701
7.27742 12.53714 1.35467 1.147654 2.607926 0.426719
8.50970 13.23694 4.53580 -0.282806 -0.045656 0.334417
6.99160 15.70824 15.68685 -0.360259 -0.819797 -0.441990
14.43036 12.31345 2.96321 -1.176083 -0.013461 0.569707
5.89661 10.03996 8.65575 0.902017 -0.129495 -0.007258
6.89279 13.94299 13.16020 0.293217 0.696869 0.378306
11.94421 13.48669 3.05356 0.652852 -0.422627 -0.050001
10.64519 1.04905 8.43471 -0.015753 -0.104932 0.912527
0.34980 5.84055 12.43221 -0.561250 0.402393 -0.234345
13.52567 5.52853 5.10660 3.837162 -2.671348 2.053910
16.00445 10.25778 11.49488 0.578768 -0.590697 0.089756
11.48820 8.11657 16.36614 -0.871812 -0.665165 0.597368
11.72340 11.56368 0.28376 0.405624 -0.356236 -0.758577
6.97863 4.06568 6.74115 -2.172712 0.265069 -0.728749
6.05789 3.77623 8.24578 1.031463 2.361369 0.861679
5.54982 3.09399 6.67405 -0.004515 1.953356 -2.698233
16.95097 11.45045 12.73974 0.021302 1.045773 0.859302
1.38349 12.07460 11.97802 0.417567 0.352418 -0.065977
0.07480 11.41184 11.00291 -0.177688 0.425138 -0.668766
5.73233 13.51064 15.74919 -0.856780 0.266215 0.027514
4.30986 14.59628 16.01813 -0.123766 -0.090324 -0.123107
4.61033 13.21877 0.10873 -0.078634 0.059612 0.019288
1.48486 14.58380 9.19261 -2.557388 1.331180 0.545937
2.51270 16.00015 8.83384 0.039382 0.295447 -0.016192
2.98260 14.87207 10.13320 0.250946 2.008452 2.202651
7.85630 10.27882 4.26293 -0.210226 -1.127841 1.376035
8.48036 11.47963 5.35142 -1.214352 -0.773719 0.868774
9.16394 11.38875 3.74575 -0.352177 -1.560665 -0.094414
9.56526 2.40082 3.75197 -0.021351 -0.777162 -0.981180
8.81287 1.86694 2.21541 0.747631 -0.078376 0.602777
8.40033 3.45579 2.97837 0.902660 0.112089 0.180876
6.92992 15.51197 7.13807 -1.378133 0.608250 1.364038
7.34960 14.08796 5.83925 -0.490749 -0.779772 -0.010669
6.96273 15.45436 5.74887 -0.437673 0.484050 -0.557304
12.60709 1.13219 2.11550 -0.149966 -0.038415 -0.196531
10.92506 1.29190 1.53141 -0.769698 0.278452 0.273558
11.90000 16.89929 1.02551 -0.077971 -0.233848 -0.159585
13.04645 6.09086 3.99301 -3.698311 -0.314598 -2.502376
12.92674 6.74115 5.69844 -3.437400 0.763557 1.894218
11.47890 6.69379 4.66654 -0.990147 -0.606057 0.225491
14.08422 8.29255 9.96000 0.626468 -0.027602 -0.637561
12.93041 7.42983 10.97751 -0.510025 -0.495712 -0.378328
14.25672 6.55829 10.20354 0.526681 -0.571423 0.336961
13.42847 10.09213 12.40301 -1.187502 -0.431413 -1.069423
13.79260 8.54452 11.61327 0.252391 -0.043563 0.968410
14.52782 9.99558 10.99845 -0.686873 0.009415 -1.686699
2.25570 4.20393 14.46093 -0.546467 -0.268782 0.372299
2.90116 3.57916 16.01149 0.013735 -0.023397 0.059758
1.25814 3.17501 15.51476 -0.810135 -0.097773 -0.175861
1.35954 7.62151 10.56790 -0.276864 -0.176388 0.145871
16.74194 8.36723 10.69476 -0.281625 -0.155093 0.020642
1.01294 9.08284 9.66208 -0.369398 -0.839104 0.487970
7.88095 5.14578 6.53516 -0.668448 -1.587733 -3.811694
7.71104 4.30588 8.14747 -0.613791 -3.108050 1.087489
9.39389 4.56457 7.41778 2.387227 -3.371834 -1.488789
5.68163 11.04794 16.42524 -0.360844 -2.173355 -0.603295
7.35655 10.35333 16.46119 0.266680 -1.700023 -0.658340
5.96600 9.32196 16.03663 -0.258805 -0.593556 -0.449775
8.72222 15.96862 1.80725 -0.004159 -0.248739 -0.453454
8.65697 0.01808 3.21729 0.260412 -0.272782 -1.103309
8.23090 15.30809 3.37836 0.458562 -0.396673 -0.259818
9.02191 16.92433 4.68485 0.468527 -0.239471 0.759643
7.42416 16.14610 4.49752 0.064746 0.598342 0.685789
7.82508 0.05734 5.97505 0.139845 0.248799 0.329260
4.82957 6.31523 9.81468 -0.052541 -0.281217 0.400328
4.46235 7.90620 9.14868 -0.344072 -0.165329 0.090049
3.67932 7.35482 10.67866 0.035591 0.118987 0.064898
1.42758 2.09175 11.65732 0.367150 0.085383 -0.062421
1.58448 3.38158 12.84699 0.336457 -0.516012 -0.642911
0.26680 3.44015 11.62332 0.220375 -0.598251 -0.646839
6.56149 6.89800 14.02533 0.649416 -0.045587 -0.368561
7.41367 7.55397 12.54430 0.950635 -0.700340 0.546692
7.43021 5.84605 12.88833 0.156835 -0.881612 -0.210971
-----------------------------------------------------------------------------------
total drift: 0.036574 0.024739 -0.066759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.8100110856 eV
energy without entropy= -1799.7545136508 energy(sigma->0) = -1799.79151194
d Force = 0.3437826E-01[ 0.343E-01, 0.344E-01] d Energy = 0.3436884E-01 0.942E-05
d Force =-0.4775672E-01[-0.479E-01,-0.477E-01] d Ewald =-0.4775676E-01 0.317E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.37E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 97 -------------------------------------------
--------------------------------------------
Iteration 97( 1) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 97( 2) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 97( 3) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 97( 4) number of electron 1312.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.4074681 -503.9882351 -539.5444871 -5.6585725 -3.5820653 39.4738760
in kB -172.6449509 -164.3554905 -175.9507319 -1.8453158 -1.1681465 12.8728168
external PRESSURE = -170.9837244 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.06 kB
total pressure = -167.93 kB
Total+kin. -169.484 -161.324 -172.974 -2.099 -0.944 12.857
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12397 1.34236 16.78466 0.193336 -0.696354 0.037168
4.13817 1.63347 6.54861 -2.285976 -0.955258 -1.468933
1.37994 3.74830 1.97391 -1.215947 -0.292642 -0.733836
4.15880 4.05752 4.13718 0.834298 0.483590 1.263009
1.77553 1.76770 8.61569 -0.001863 0.961581 0.076009
4.09101 1.03191 14.66343 -0.967762 -0.755225 -1.355168
2.40357 4.13111 10.64696 0.711855 0.860124 -1.564892
4.58011 3.98393 13.03464 0.259030 -0.082137 -0.443079
1.39602 5.48005 16.38552 -1.161180 1.121166 0.765241
4.99564 5.44588 6.84488 -2.434189 1.327695 -1.065907
0.97939 10.59756 2.66094 -0.660444 -0.140898 2.185436
3.99412 10.73330 3.83826 -1.123775 1.025842 -1.783937
2.63054 6.34627 8.69321 0.753340 -2.313030 -0.135863
3.99824 6.59569 15.27511 -0.747753 0.393399 0.542384
1.40014 9.61982 12.04586 1.108499 -0.686746 1.710884
4.21271 9.19440 13.33920 -0.226551 0.323543 -0.545583
1.24341 13.26367 0.27433 -0.171939 1.165403 -0.986341
4.00855 13.25918 5.88365 -1.358674 -0.479647 -0.238616
1.52728 15.85465 2.12660 -0.334899 0.236991 -0.130873
4.10551 16.17466 4.30096 -0.352331 0.050268 -0.370728
1.48755 12.63324 7.77673 -0.661935 -0.321678 -3.333868
3.63047 12.44614 15.00134 -1.509344 -0.767903 -1.327188
1.20478 16.34082 10.87243 -2.705400 2.437628 2.576940
3.83678 15.29394 12.83307 -0.684458 -0.101431 0.266878
6.87965 1.21204 16.74667 0.811783 -0.838624 0.206764
8.16561 2.78685 6.40785 1.690983 -4.941286 -1.622325
7.01188 3.81280 2.00480 -0.751449 0.386209 -1.088256
10.05924 4.15637 4.24802 0.553319 -0.121444 -0.434711
6.65102 1.48765 8.77259 0.999736 -1.271696 1.423217
9.64401 1.55871 14.56480 0.089686 0.143597 -0.410117
7.19008 3.98472 11.03386 0.131618 -0.612072 0.460316
9.97665 4.17283 12.52907 0.316420 0.330124 0.177793
6.73049 6.66252 0.02239 0.720866 -0.245805 0.586791
9.77684 6.67291 6.79578 1.989186 3.006375 -0.294731
6.05892 9.65021 1.45526 -2.252744 -1.628356 0.408457
10.02257 9.58439 5.20627 0.949087 -0.439708 0.539039
7.09485 6.38511 8.92429 -1.914076 1.674846 1.510997
8.99069 7.03152 14.35542 1.990749 -0.043870 0.725427
6.78079 9.00778 11.19333 2.218827 0.077036 0.578267
9.73950 10.00189 12.45719 0.168223 -0.311235 -0.560700
8.04811 13.04915 15.66610 2.371505 0.931542 -0.763440
10.01625 12.21512 6.76059 0.493931 -0.222324 2.972878
6.37915 16.55797 2.34528 -1.628635 0.370073 -1.296657
7.28032 1.58507 4.11658 -2.011833 0.105834 0.074388
7.09601 13.61652 7.76495 0.346771 -1.845754 1.867784
10.46353 13.16997 13.94153 0.137194 -0.212471 0.198136
6.57700 15.69303 10.38964 0.705082 -0.876647 -0.537508
9.59471 15.92172 12.30578 0.393898 -0.356190 0.000111
12.48523 1.94902 16.78319 0.813150 1.021897 -1.357559
16.02365 1.43891 6.61792 0.305330 -0.075369 0.285464
12.97373 4.37064 2.17287 -0.665195 -0.479016 -1.643125
15.86375 3.83990 4.27258 1.259452 -0.258102 0.292474
13.43780 1.47231 8.95176 1.408168 0.185978 2.370834
15.24577 1.38194 14.76227 -0.680152 -0.577515 0.052020
12.79710 4.42180 10.67437 -0.620473 0.463758 -0.222969
14.98695 4.45828 13.25756 -2.425523 0.699292 0.186271
13.58729 7.26082 1.11459 0.692221 -0.909058 1.188857
15.95465 6.64727 5.90632 4.247340 0.603859 0.233419
12.95574 8.57719 4.05576 0.131509 4.316464 -2.322380
15.87274 9.80464 4.92768 0.666677 -0.346742 -0.937634
12.47260 7.05298 8.59831 -4.097663 2.333324 2.394003
15.51067 6.68275 15.65400 -0.385545 -0.355300 0.166044
12.18872 9.87475 10.27066 -2.343900 0.387043 -2.893330
16.31176 9.70959 14.27126 2.228528 -1.335989 2.317776
13.00899 13.74275 15.99223 1.335320 0.145067 -1.281647
15.55903 12.87156 6.47682 0.189201 0.604845 -0.070787
14.09963 14.92549 1.84279 0.352480 0.832936 -0.626071
16.05140 15.64099 4.31449 0.056886 -0.254197 -1.070910
12.71488 12.95782 8.67174 -0.757117 0.013090 0.403821
15.96212 12.85920 15.13278 0.209953 -0.352571 0.228128
12.74203 15.72450 10.85457 0.387891 0.530120 0.228045
15.55631 15.38879 12.82114 0.340420 -0.096495 -0.973806
0.33748 16.97265 1.02341 3.869001 0.446452 -0.135919
3.19288 2.99842 5.50987 3.806347 -1.093210 -0.591036
2.26473 2.50911 0.79931 -4.056372 -0.363554 0.848759
4.97417 5.58166 4.98502 -1.456759 -2.709638 2.020887
5.56571 2.98123 3.19367 -1.221319 7.198276 -0.501209
2.81708 0.57619 7.54439 0.186901 4.120499 0.351387
0.40333 2.60063 7.47299 0.043753 -3.904740 0.571270
0.91994 1.10311 10.22149 2.049238 -2.526177 -2.780454
3.98509 2.09311 12.97782 1.346373 1.944066 3.170342
3.04306 3.05568 9.23515 -3.843596 -0.946754 1.410391
4.06595 4.68348 14.77922 3.093763 3.341878 -3.365307
6.49689 4.10849 12.84553 -2.875864 -0.746979 -3.223076
3.80800 4.98143 11.62535 -0.757516 -3.918119 1.415484
2.18827 0.49810 15.28791 1.350656 2.522550 1.927574
16.53657 2.37364 15.99243 0.202038 -3.967170 -0.849801
0.42059 4.96766 0.90862 3.901903 -1.194232 -0.713535
4.82004 12.46922 4.30172 -3.017577 -1.148936 2.255042
4.24960 10.17063 1.98734 3.636113 0.766792 2.684737
2.09096 10.81410 4.20938 1.888143 -0.926766 -3.859366
3.25158 5.10759 7.45309 2.518185 3.292108 0.847386
1.46309 5.48601 9.85573 3.731241 -1.033461 -0.729542
3.09854 7.77902 14.06701 4.664232 -0.000538 1.149071
4.72157 10.70999 14.65383 -3.477500 -0.067512 -2.353204
5.84030 8.26214 12.69974 -3.404896 4.799165 -1.971970
3.28443 9.88891 11.90733 -1.486020 -2.110281 3.572588
2.91052 6.55381 16.80326 -0.207730 -1.705306 -3.850394
0.31252 6.41697 15.15910 -1.773873 -0.549467 4.534449
3.33651 15.05544 5.61011 3.132793 -1.126402 -2.307226
2.44869 14.65291 0.89796 -3.903353 -0.226754 1.294806
5.14164 0.53537 5.29154 -4.356502 -0.992358 1.264471
5.27896 15.27888 3.15282 -0.458877 3.846467 1.074952
2.75290 0.01741 3.15876 0.388729 -3.865528 0.276911
2.36236 12.28190 6.13164 1.978606 2.994938 2.797953
16.84139 13.64954 7.62881 1.060620 -3.323173 -1.820039
3.09639 13.44863 13.37562 2.176178 1.400422 1.669738
4.92198 16.27785 14.17820 -3.710287 1.320397 -1.788778
4.86009 14.87207 11.13926 0.986828 2.166006 1.781265
2.21479 16.42451 12.54203 1.340656 -2.325904 -2.578102
2.05546 11.95429 16.04080 2.226314 3.626788 0.388453
16.70285 14.04041 16.42636 1.621848 -3.944909 -1.217551
6.17135 16.62958 0.52276 1.184552 3.166186 1.971817
9.56598 2.59746 5.25860 -0.740935 2.933432 4.359451
7.90462 2.31217 1.09792 -5.084037 0.381670 -4.275589
10.91074 5.49896 5.58069 -3.831440 -0.969196 0.429861
11.54442 3.33317 3.09693 0.823363 3.604867 0.252884
8.43311 4.95509 3.12160 0.236110 0.171264 0.271279
8.18392 1.43296 7.69034 -3.157934 2.430190 0.089218
5.29516 2.54837 7.90779 -2.164805 -10.127910 3.085959
5.98219 16.76002 8.91077 2.393704 1.382233 2.480584
8.83147 2.86876 13.42629 4.030792 -0.025219 0.463792
7.18094 2.09266 10.55960 -1.146973 2.864341 -2.599246
10.41308 5.74953 13.71944 -2.987021 -0.737863 -1.074571
11.67065 3.31745 11.87510 -1.210477 3.757127 -0.898188
8.97415 4.70862 11.01900 -2.117233 -2.603363 2.868751
8.15449 0.51977 15.38292 0.557990 3.923808 0.888095
6.13596 4.84143 0.50477 2.489415 2.209138 1.329666
8.95872 7.96615 5.66809 3.751748 0.321751 1.363504
6.46163 7.75621 1.65147 -0.211693 1.225007 -3.393589
10.80286 10.47159 6.67471 -2.682967 1.681284 -2.218905
11.26684 9.37711 3.69166 1.124038 -1.136530 3.813399
8.48273 5.58347 7.81572 1.808714 15.256688 7.667130
5.79257 7.00926 7.72022 1.596111 -3.630576 0.033414
6.14423 4.99826 9.86897 4.208248 -0.080964 1.205095
9.69476 8.95145 14.20858 -0.922035 -1.376202 -2.559950
7.89428 7.69878 10.21314 -3.546211 -0.169242 -0.666960
10.88930 11.70074 12.64652 -2.835295 -0.317247 2.358351
10.59948 9.00745 11.05373 0.992786 3.911273 1.716661
7.91910 10.46471 11.86333 1.473854 -3.939758 -0.077400
8.62765 6.65671 16.34060 -2.944454 0.820990 -1.840993
5.69607 7.36022 15.60852 -2.101695 -3.081847 2.237438
6.71011 2.66715 5.42811 4.264370 -2.615201 -1.733550
5.95487 1.15598 3.01145 3.047044 -6.384671 -0.754296
8.21603 12.02499 7.52127 1.080749 3.281565 -0.810189
5.12537 13.11491 7.61341 1.542063 0.606199 -2.602445
9.08502 14.32761 13.26521 4.334222 1.386420 -1.134940
7.57186 14.23470 9.60876 -3.136650 1.659263 -1.717844
10.64608 0.23895 13.46193 -4.025897 0.184182 0.020948
10.75542 15.37501 10.79256 1.590894 1.728014 3.101982
7.80101 16.73388 11.66733 0.798664 -3.545122 -1.239879
9.77250 12.43044 15.47046 -2.064634 2.125547 -3.019482
14.91298 2.59433 5.48901 3.798565 0.312896 -0.266741
13.57715 3.44026 0.49709 -3.139214 -0.817756 1.855916
16.95324 5.11028 5.28464 -3.628536 -0.016047 -0.958440
0.10552 2.79623 3.13853 -0.202410 3.901348 -0.010535
14.55306 4.96278 3.27908 -0.709907 -4.010557 -1.053153
14.97024 0.54341 8.06894 -0.813281 3.725545 -1.420388
13.04292 0.66318 10.66479 0.503345 -2.354951 -2.965709
14.62109 2.52244 13.26460 2.066887 1.723448 2.956938
13.77787 3.38786 9.23692 -2.189255 -1.821891 2.377749
14.32635 5.37127 14.80610 3.292478 0.843111 -1.156575
14.17129 5.35206 11.70654 -1.135633 -4.220928 1.337234
13.59925 0.73832 15.68658 1.427839 3.931248 0.050027
10.82559 2.62711 15.86033 0.698272 -3.234875 -1.176736
12.24300 6.00295 1.66267 4.150159 -0.860707 0.516067
16.88553 8.34369 5.74023 -4.038851 0.337268 -1.713185
14.02525 8.51932 2.48128 -3.271566 -2.534657 0.610027
16.58654 11.57165 5.45187 -3.718275 -0.977301 1.446410
16.25769 9.74102 3.09018 2.535326 1.889596 3.241690
13.95740 9.60818 5.33356 1.523449 -1.441560 -3.244454
10.73401 7.61741 8.16414 -0.464877 -3.552959 -3.677595
11.62386 5.77636 9.82061 3.129930 -2.684331 -0.020345
15.02207 8.54061 15.24371 4.069680 -1.118826 -1.501864
12.60514 9.01806 8.59006 -0.824003 0.891790 3.128493
16.92651 11.19859 15.33990 -3.837895 0.303178 -2.409396
0.84470 8.80249 13.65542 -2.189400 3.272750 -1.355061
15.21146 6.41593 0.52017 -2.738124 2.506228 -2.278151
14.83875 14.34166 5.32047 3.524542 -0.592704 0.615490
13.96671 15.20312 16.91853 -1.534674 -2.763672 1.293484
16.95614 0.05533 5.49098 -3.511738 0.031526 0.079497
0.48644 14.73896 3.40496 -0.420064 4.108646 -0.510754
14.99959 16.36010 2.83984 0.295278 -3.471106 1.009077
14.04691 11.93274 7.52295 0.577127 3.684604 0.089641
11.17301 13.54990 7.62145 0.747504 -3.934530 0.218706
11.95068 11.85518 10.15041 2.152960 -1.215422 -3.093783
16.20260 13.57813 13.32778 -1.773985 2.196957 2.839576
13.63526 14.61715 9.42276 -3.524272 -1.050701 1.184782
16.27290 16.78541 14.08745 -3.392297 0.457172 -1.005189
16.34920 15.64651 11.05674 1.875029 0.697064 3.561243
13.54016 15.31954 12.64155 2.481352 0.956105 -3.217467
14.17170 12.39003 15.48105 1.826010 3.639410 -0.002694
12.03146 14.28459 14.40016 -1.329745 -3.104384 2.033042
2.77823 4.86843 2.92121 -0.174516 -2.593308 0.380986
0.64666 12.32728 1.86321 0.554294 0.714399 -0.167961
5.25501 2.11920 15.97930 0.396120 -2.316735 -0.331373
6.02017 3.94969 7.17329 -2.766428 5.305924 -0.409213
0.60691 11.31083 11.92919 3.726176 0.261546 -0.539312
4.67408 13.56007 16.06752 -0.128546 -0.198448 0.024800
2.13687 15.33547 9.62146 -1.753127 5.251035 1.192478
8.74693 10.80060 4.57790 0.755168 -3.619170 1.165106
8.65245 2.41786 3.14918 -0.738217 -3.094168 -0.236613
7.56140 14.93373 6.50001 1.768474 -2.094264 0.925102
11.91026 0.96097 1.27526 1.100813 0.011588 -0.603554
12.56328 6.83491 4.66227 -8.655747 5.294428 -2.986959
13.56223 7.36859 10.09340 1.033117 -1.060909 -0.666859
13.63966 9.58293 11.43152 -3.243173 0.812496 0.318178
2.01904 3.93539 15.49605 -0.702358 0.950531 0.213441
0.80951 8.56611 10.60697 0.868374 -0.080940 1.253093
8.30001 4.36752 7.21980 2.931407 -3.332993 -1.279849
6.30787 10.14110 16.65752 -2.508288 -3.594149 -1.218810
8.18227 16.17800 2.73230 -0.189186 -1.088512 -3.140213
7.96879 0.00321 4.90422 -1.026730 2.062079 1.903935
4.05889 7.05660 9.69607 -1.701262 -0.199502 -0.219159
1.30110 3.16572 11.80439 2.036323 -0.985693 -0.857443
7.42298 6.80547 13.34771 1.817395 0.078499 1.199665
4.86558 9.23866 5.08259 -1.393246 -0.159978 1.029581
2.03026 9.37144 1.27044 -1.691120 -1.674243 0.533686
15.50898 6.31396 7.96748 0.294804 -0.872914 0.435590
1.59242 7.89385 7.67032 -0.891065 -1.219517 -0.314589
1.01949 10.76927 8.69686 -0.731348 0.839144 -0.889118
2.84263 13.68860 9.03234 2.867322 -6.795656 -3.168755
7.43302 10.75283 2.64647 -1.656972 -1.512256 -2.938363
7.04466 11.96831 0.19104 2.495922 5.297823 2.111253
9.76737 12.84047 4.73410 4.292582 5.925089 0.673308
8.09541 15.12602 16.16756 1.391451 -0.921557 0.600114
15.14300 13.10803 2.19272 0.584510 0.571960 -0.933034
5.33123 9.80879 9.85078 -0.278468 1.051076 0.727745
7.00906 12.79223 13.81821 -0.801312 -2.039365 -0.261418
12.11964 14.73029 2.60989 -0.644583 2.174541 0.780802
11.72533 1.30311 7.69667 0.751151 0.086458 -1.255635
0.10100 4.74361 13.15687 -3.120280 1.657745 1.742065
14.17576 6.67814 4.84211 13.676265 -0.697865 1.489521
15.29880 10.50431 12.57983 -0.108357 0.806172 4.438373
12.78523 8.35796 16.47326 0.678603 0.563066 -0.019535
11.62231 12.89809 0.35558 0.230303 0.223577 0.539684
3.28446 5.42948 2.15147 0.555185 0.184045 -0.661775
1.69340 12.45864 2.11927 1.565894 -0.600550 -0.245493
4.61905 2.41312 16.82774 -0.059646 -0.178946 0.060602
2.22431 5.59385 3.50101 -0.439255 0.251221 0.605398
0.24143 11.67063 1.10809 0.166881 -1.224396 -1.307570
5.57644 3.01719 15.46288 0.164840 0.292205 -0.274927
6.10015 8.98263 4.66634 0.494775 0.298207 -0.642787
2.28284 10.09514 0.17586 -0.259177 0.884866 -0.092774
15.01515 7.45875 8.51770 0.498669 0.218134 -0.857843
2.43837 8.88713 7.40514 0.876699 -0.132161 0.069383
2.01247 10.46456 9.57520 0.355187 1.010058 -0.518331
3.97908 12.97922 9.14221 0.988418 -1.588511 -0.643878
6.92780 11.99255 2.88073 -0.493634 -0.255410 0.079532
7.27738 12.53721 1.35445 1.148314 2.609666 0.430732
8.50976 13.23690 4.53576 -0.283729 -0.045388 0.334165
6.99147 15.70800 15.68683 -0.360260 -0.818971 -0.441951
14.43058 12.31345 2.96300 -1.179604 -0.017074 0.573536
5.89652 10.03999 8.65571 0.901402 -0.129655 -0.006097
6.89243 13.94274 13.16009 0.293418 0.699279 0.377183
11.94425 13.48673 3.05348 0.652475 -0.423624 -0.048682
10.64525 1.04874 8.43460 -0.016426 -0.105394 0.912917
0.34950 5.84062 12.43219 -0.561050 0.402593 -0.234323
13.52586 5.52847 5.10684 3.834259 -2.669054 2.050565
16.00446 10.25787 11.49512 0.581247 -0.591734 0.085211
11.48842 8.11632 16.36600 -0.875804 -0.666139 0.596926
11.72363 11.56372 0.28363 0.405531 -0.355812 -0.757708
6.97848 4.06561 6.74089 -2.169157 0.266867 -0.728425
6.05755 3.77649 8.24575 1.031230 2.359885 0.860546
5.54984 3.09420 6.67380 -0.004694 1.955536 -2.693735
16.95154 11.45064 12.73966 0.012841 1.046608 0.868919
1.38363 12.07457 11.97791 0.418040 0.351618 -0.066592
0.07478 11.41203 11.00313 -0.179764 0.425187 -0.672590
5.73248 13.51071 15.74920 -0.861628 0.266679 0.028380
4.30970 14.59639 16.01839 -0.122223 -0.094283 -0.123616
4.61035 13.21860 0.10866 -0.078615 0.059982 0.017662
1.48487 14.58395 9.19259 -2.555225 1.331345 0.546346
2.51280 16.00037 8.83391 0.037655 0.292129 -0.013291
2.98263 14.87245 10.13354 0.245444 2.007923 2.196570
7.85629 10.27889 4.26316 -0.209700 -1.128919 1.375266
8.48036 11.47943 5.35118 -1.215161 -0.767159 0.876213
9.16400 11.38887 3.74584 -0.353285 -1.563285 -0.092795
9.56529 2.40068 3.75205 -0.022402 -0.778186 -0.981508
8.81290 1.86666 2.21534 0.746945 -0.075328 0.604870
8.40071 3.45591 2.97870 0.899602 0.112814 0.177546
6.92999 15.51184 7.13795 -1.381001 0.610914 1.367277
7.34963 14.08771 5.83933 -0.490119 -0.776686 -0.008903
6.96266 15.45435 5.74877 -0.435454 0.481233 -0.554675
12.60731 1.13217 2.11554 -0.152957 -0.038915 -0.199170
10.92528 1.29207 1.53118 -0.775838 0.279960 0.276265
11.90001 16.89928 1.02547 -0.078404 -0.233379 -0.159434
13.04635 6.09063 3.99282 -3.697840 -0.313880 -2.498245
12.92645 6.74141 5.69861 -3.431981 0.759490 1.895613
11.47869 6.69377 4.66669 -0.994019 -0.607020 0.229584
14.08412 8.29234 9.96006 0.630430 -0.020292 -0.638225
12.93027 7.42984 10.97747 -0.509474 -0.495019 -0.378169
14.25650 6.55828 10.20367 0.530487 -0.575368 0.337162
13.42823 10.09221 12.40315 -1.184581 -0.434447 -1.076167
13.79286 8.54478 11.61342 0.252391 -0.051914 0.968867
14.52760 9.99557 10.99847 -0.681302 0.012973 -1.688135
2.25561 4.20410 14.46088 -0.545846 -0.269351 0.372729
2.90103 3.57927 16.01157 0.016342 -0.024528 0.059956
1.25822 3.17506 15.51470 -0.812626 -0.100326 -0.175932
1.35964 7.62156 10.56752 -0.277976 -0.175476 0.147871
16.74191 8.36710 10.69466 -0.281424 -0.155013 0.020679
1.01302 9.08274 9.66203 -0.370281 -0.837879 0.489097
7.88071 5.14568 6.53477 -0.663347 -1.590669 -3.803318
7.71090 4.30531 8.14747 -0.608642 -3.102763 1.083621
9.39445 4.56443 7.41753 2.374343 -3.368595 -1.488913
5.68122 11.04790 16.42498 -0.353441 -2.178704 -0.600356
7.35653 10.35325 16.46097 0.264916 -1.699594 -0.658103
5.96587 9.32177 16.03690 -0.258829 -0.593943 -0.450142
8.72228 15.96869 1.80726 -0.004669 -0.249062 -0.453913
8.65717 0.01798 3.21716 0.260989 -0.269442 -1.100194
8.23086 15.30816 3.37827 0.458727 -0.398575 -0.258309
9.02183 16.92426 4.68509 0.472517 -0.240318 0.757822
7.42399 16.14609 4.49749 0.065807 0.598935 0.686239
7.82495 0.05732 5.97502 0.139283 0.248612 0.332490
4.82955 6.31531 9.81470 -0.049308 -0.284767 0.400857
4.46231 7.90599 9.14844 -0.344006 -0.164270 0.091383
3.67923 7.35471 10.67872 0.036516 0.119791 0.063812
1.42753 2.09172 11.65749 0.367206 0.086965 -0.063779
1.58488 3.38133 12.84701 0.333848 -0.514244 -0.645393
0.26697 3.44029 11.62329 0.219322 -0.597962 -0.646146
6.56151 6.89803 14.02558 0.650628 -0.044839 -0.371741
7.41405 7.55367 12.54398 0.948288 -0.700406 0.549004
7.43013 5.84622 12.88844 0.156721 -0.890908 -0.214121
-----------------------------------------------------------------------------------
total drift: 0.038370 0.024460 -0.061097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.8447475020 eV
energy without entropy= -1799.7888767649 energy(sigma->0) = -1799.82612392
d Force = 0.3472213E-01[ 0.347E-01, 0.348E-01] d Energy = 0.3473642E-01-0.143E-04
d Force =-0.4706786E-01[-0.472E-01,-0.470E-01] d Ewald =-0.4706805E-01 0.186E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.37E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 98 -------------------------------------------
--------------------------------------------
Iteration 98( 1) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 98( 2) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 98( 3) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 98( 4) number of electron 1312.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.4917955 -504.0485000 -539.6203633 -5.6457034 -3.5927543 39.4183747
in kB -172.6724509 -164.3751435 -175.9754759 -1.8411191 -1.1716323 12.8547173
external PRESSURE = -171.0076901 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.06 kB
total pressure = -167.94 kB
Total+kin. -169.505 -161.333 -172.994 -2.097 -0.946 12.840
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12398 1.34230 16.78468 0.193002 -0.695206 0.036769
4.13814 1.63346 6.54862 -2.284046 -0.954399 -1.468154
1.37990 3.74827 1.97391 -1.215186 -0.292424 -0.733267
4.15878 4.05752 4.13714 0.835134 0.484129 1.263548
1.77553 1.76771 8.61574 -0.001983 0.961351 0.075760
4.09097 1.03190 14.66344 -0.967161 -0.755124 -1.354787
2.40358 4.13106 10.64696 0.712877 0.861628 -1.565912
4.58005 3.98395 13.03459 0.259816 -0.081909 -0.442462
1.39603 5.48003 16.38556 -1.161106 1.120696 0.764230
4.99567 5.44586 6.84484 -2.435254 1.329805 -1.066487
0.97938 10.59758 2.66093 -0.659806 -0.140753 2.186449
3.99414 10.73332 3.83827 -1.124569 1.025455 -1.784277
2.63056 6.34632 8.69322 0.753513 -2.314542 -0.135842
3.99825 6.59572 15.27510 -0.748419 0.392222 0.541885
1.40009 9.61979 12.04582 1.110084 -0.686554 1.711476
4.21272 9.19436 13.33923 -0.226602 0.323791 -0.547100
1.24338 13.26366 0.27431 -0.171602 1.165228 -0.985934
4.00859 13.25917 5.88362 -1.358638 -0.479804 -0.238735
1.52725 15.85465 2.12658 -0.334164 0.236706 -0.130786
4.10543 16.17463 4.30095 -0.351349 0.050296 -0.371141
1.48758 12.63324 7.77669 -0.663494 -0.321173 -3.333495
3.63052 12.44617 15.00134 -1.510327 -0.769155 -1.328125
1.20481 16.34082 10.87243 -2.707086 2.438283 2.578451
3.83672 15.29400 12.83310 -0.683847 -0.101853 0.266854
6.87960 1.21205 16.74668 0.812524 -0.839080 0.206278
8.16561 2.78683 6.40781 1.691878 -4.940024 -1.620003
7.01188 3.81277 2.00477 -0.749409 0.384364 -1.087300
10.05920 4.15637 4.24800 0.553935 -0.121748 -0.434064
6.65096 1.48764 8.77264 0.999544 -1.270340 1.421648
9.64397 1.55875 14.56479 0.089557 0.143423 -0.409268
7.19007 3.98473 11.03387 0.131526 -0.612197 0.460518
9.97669 4.17283 12.52906 0.316011 0.330238 0.178292
6.73049 6.66252 0.02239 0.720584 -0.245788 0.587028
9.77683 6.67295 6.79578 1.987080 3.004330 -0.293096
6.05890 9.65019 1.45530 -2.252622 -1.627240 0.407974
10.02255 9.58439 5.20633 0.949450 -0.439560 0.539502
7.09485 6.38512 8.92435 -1.913379 1.673083 1.508954
8.99064 7.03150 14.35545 1.991616 -0.044497 0.724885
6.78079 9.00777 11.19332 2.217913 0.077658 0.578753
9.73952 10.00185 12.45714 0.167305 -0.311289 -0.561110
8.04812 13.04914 15.66615 2.371373 0.933181 -0.764238
10.01624 12.21514 6.76068 0.493176 -0.222352 2.971476
6.37913 16.55797 2.34528 -1.627634 0.370331 -1.297055
7.28034 1.58510 4.11659 -2.010727 0.103616 0.073881
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1.42748 2.09169 11.65765 0.366943 0.088128 -0.065119
1.58527 3.38109 12.84702 0.331290 -0.512542 -0.647638
0.26713 3.44042 11.62326 0.217925 -0.597607 -0.645477
6.56153 6.89806 14.02584 0.651812 -0.044103 -0.374993
7.41444 7.55337 12.54366 0.945949 -0.700455 0.551452
7.43005 5.84638 12.88856 0.156637 -0.900202 -0.217194
-----------------------------------------------------------------------------------
total drift: 0.038648 0.023670 -0.065277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.8798071808 eV
energy without entropy= -1799.8238687268 energy(sigma->0) = -1799.86116103
d Force = 0.3506384E-01[ 0.350E-01, 0.351E-01] d Energy = 0.3505968E-01 0.416E-05
d Force =-0.4638301E-01[-0.465E-01,-0.463E-01] d Ewald =-0.4638217E-01-0.840E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.38E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 99 -------------------------------------------
--------------------------------------------
Iteration 99( 1) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 99( 2) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 99( 3) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 99( 4) number of electron 1312.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.4576191 -504.0336100 -539.6056998 -5.6371247 -3.5955802 39.3844930
in kB -172.6613056 -164.3702877 -175.9706939 -1.8383215 -1.1725538 12.8436682
external PRESSURE = -171.0007624 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.07 kB
total pressure = -167.93 kB
Total+kin. -169.486 -161.317 -172.983 -2.097 -0.946 12.830
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12399 1.34223 16.78469 0.192390 -0.694188 0.036570
4.13810 1.63346 6.54863 -2.282389 -0.953287 -1.467249
1.37986 3.74824 1.97391 -1.214413 -0.292084 -0.732424
4.15876 4.05753 4.13711 0.836600 0.484152 1.263791
1.77552 1.76771 8.61579 -0.002492 0.961215 0.075866
4.09092 1.03190 14.66345 -0.966535 -0.754986 -1.354674
2.40358 4.13102 10.64695 0.714015 0.863938 -1.567462
4.57998 3.98396 13.03454 0.260502 -0.081375 -0.442045
1.39605 5.48002 16.38561 -1.160575 1.119898 0.763493
4.99569 5.44583 6.84480 -2.436667 1.332049 -1.066973
0.97937 10.59760 2.66093 -0.659522 -0.140557 2.187577
3.99416 10.73333 3.83828 -1.125545 1.024810 -1.784424
2.63059 6.34637 8.69323 0.753674 -2.316105 -0.135779
3.99827 6.59574 15.27509 -0.749181 0.390977 0.541184
1.40004 9.61976 12.04578 1.111563 -0.686083 1.711955
4.21273 9.19433 13.33926 -0.226513 0.323983 -0.548900
1.24335 13.26365 0.27430 -0.172296 1.165549 -0.986400
4.00862 13.25915 5.88359 -1.359019 -0.480307 -0.238131
1.52721 15.85465 2.12655 -0.334552 0.235960 -0.129997
4.10535 16.17461 4.30094 -0.350657 0.050574 -0.371560
1.48760 12.63324 7.77665 -0.662375 -0.320878 -3.331830
3.63057 12.44620 15.00134 -1.511181 -0.770575 -1.329122
1.20483 16.34081 10.87243 -2.707794 2.438926 2.576956
3.83666 15.29405 12.83312 -0.683341 -0.102419 0.266735
6.87954 1.21206 16.74670 0.813799 -0.839673 0.205856
8.16561 2.78681 6.40777 1.693008 -4.938928 -1.618295
7.01189 3.81274 2.00475 -0.747827 0.383301 -1.086058
10.05916 4.15637 4.24798 0.554953 -0.121428 -0.433794
6.65091 1.48763 8.77268 0.999238 -1.268850 1.420148
9.64394 1.55879 14.56479 0.089924 0.143291 -0.408163
7.19006 3.98474 11.03388 0.131345 -0.612088 0.460726
9.97673 4.17283 12.52905 0.315469 0.330290 0.178735
6.73050 6.66253 0.02239 0.719452 -0.246906 0.587031
9.77682 6.67299 6.79577 1.984696 3.000788 -0.292968
6.05888 9.65018 1.45533 -2.252247 -1.625814 0.407303
10.02253 9.58438 5.20638 0.949818 -0.439526 0.540187
7.09486 6.38513 8.92442 -1.912847 1.671569 1.507135
8.99059 7.03149 14.35548 1.992709 -0.044430 0.723581
6.78079 9.00775 11.19330 2.216978 0.078678 0.579177
9.73955 10.00181 12.45709 0.166974 -0.309987 -0.561509
8.04812 13.04914 15.66620 2.373141 0.934471 -0.765934
10.01624 12.21516 6.76078 0.492366 -0.221835 2.969502
6.37911 16.55797 2.34528 -1.625836 0.370802 -1.297301
7.28036 1.58512 4.11660 -2.010209 0.101463 0.073427
7.09596 13.61639 7.76497 0.346933 -1.845628 1.866676
10.46360 13.17005 13.94142 0.136867 -0.212998 0.199578
6.57707 15.69312 10.38963 0.705690 -0.877405 -0.535607
9.59466 15.92166 12.30582 0.395020 -0.355906 0.001519
12.48522 1.94902 16.78313 0.812614 1.020222 -1.356865
16.02372 1.43887 6.61787 0.305189 -0.075967 0.284919
12.97367 4.37060 2.17282 -0.664773 -0.481490 -1.643051
15.86373 3.83989 4.27263 1.261086 -0.256765 0.294150
13.43785 1.47227 8.95169 1.407249 0.186051 2.370740
15.24576 1.38192 14.76219 -0.681940 -0.576625 0.052761
12.79710 4.42190 10.67436 -0.621529 0.463247 -0.223306
14.98693 4.45824 13.25757 -2.425473 0.698287 0.186826
13.58741 7.26087 1.11464 0.692322 -0.910106 1.190585
15.95470 6.64737 5.90637 4.242224 0.599868 0.225789
12.95576 8.57726 4.05589 0.135384 4.305328 -2.317690
15.87283 9.80455 4.92772 0.665378 -0.346178 -0.938853
12.47247 7.05306 8.59827 -4.096177 2.334380 2.397431
15.51071 6.68277 15.65394 -0.384831 -0.355983 0.165718
12.18872 9.87477 10.27063 -2.343722 0.385636 -2.892696
16.31185 9.70957 14.27120 2.228202 -1.334315 2.316374
13.00900 13.74273 15.99220 1.334801 0.146359 -1.279497
15.55904 12.87150 6.47680 0.189093 0.606196 -0.070743
14.09970 14.92546 1.84273 0.347750 0.833330 -0.624351
16.05144 15.64097 4.31458 0.054622 -0.254806 -1.073168
12.71480 12.95784 8.67181 -0.755629 0.012659 0.402777
15.96205 12.85917 15.13275 0.210968 -0.352573 0.229458
12.74207 15.72447 10.85455 0.387553 0.529742 0.228887
15.55631 15.38881 12.82116 0.340524 -0.095421 -0.974528
0.33747 16.97266 1.02348 3.869648 0.446227 -0.136571
3.19296 2.99852 5.50994 3.805546 -1.094388 -0.590920
2.26460 2.50909 0.79920 -4.055965 -0.364715 0.848524
4.97416 5.58149 4.98504 -1.456992 -2.708859 2.019209
5.56557 2.98132 3.19375 -1.220468 7.193890 -0.501058
2.81711 0.57621 7.54436 0.187179 4.121216 0.350864
0.40335 2.60051 7.47312 0.043874 -3.904075 0.570763
0.91986 1.10306 10.22149 2.049609 -2.524492 -2.780111
3.98509 2.09310 12.97785 1.345636 1.944368 3.170061
3.04304 3.05565 9.23520 -3.843593 -0.946789 1.409927
4.06594 4.68369 14.77922 3.092934 3.341571 -3.364669
6.49679 4.10849 12.84549 -2.875754 -0.746843 -3.223360
3.80790 4.98146 11.62543 -0.757265 -3.918948 1.415134
2.18832 0.49805 15.28785 1.350999 2.522431 1.927842
16.53673 2.37363 15.99235 0.202296 -3.967863 -0.849089
0.42067 4.96767 0.90865 3.900957 -1.194465 -0.713181
4.82001 12.46932 4.30182 -3.017184 -1.148226 2.255457
4.24951 10.17074 1.98743 3.637338 0.766531 2.684471
2.09099 10.81412 4.20933 1.888183 -0.926668 -3.858234
3.25154 5.10765 7.45307 2.518650 3.291585 0.847351
1.46312 5.48605 9.85578 3.730699 -1.034486 -0.729342
3.09861 7.77907 14.06697 4.664559 -0.000620 1.149669
4.72161 10.71010 14.65393 -3.477960 -0.066290 -2.352806
5.84021 8.26230 12.69960 -3.401072 4.795202 -1.969583
3.28444 9.88895 11.90732 -1.486961 -2.111183 3.572822
2.91050 6.55370 16.80314 -0.207340 -1.704442 -3.849287
0.31255 6.41696 15.15926 -1.775104 -0.549104 4.532866
3.33659 15.05556 5.61009 3.132288 -1.125938 -2.308080
2.44875 14.65276 0.89798 -3.904144 -0.224997 1.294641
5.14156 0.53554 5.29153 -4.357057 -0.992064 1.264972
5.27901 15.27894 3.15273 -0.459707 3.845996 1.075304
2.75295 0.01728 3.15859 0.388002 -3.864861 0.277698
2.36229 12.28193 6.13168 1.979237 2.994804 2.796507
16.84135 13.64946 7.62881 1.059827 -3.322828 -1.820922
3.09637 13.44870 13.37562 2.176206 1.401693 1.669208
4.92201 16.27799 14.17811 -3.711810 1.319909 -1.788703
4.86014 14.87207 11.13939 0.986908 2.166798 1.781346
2.21477 16.42446 12.54194 1.341511 -2.325680 -2.576615
2.05550 11.95427 16.04085 2.225713 3.627051 0.388626
16.70294 14.04035 16.42637 1.621296 -3.944184 -1.217961
6.17138 16.62968 0.52266 1.183825 3.165977 1.972310
9.56588 2.59746 5.25876 -0.740251 2.933687 4.355344
7.90460 2.31222 1.09779 -5.084024 0.382941 -4.272831
10.91070 5.49895 5.58058 -3.832984 -0.972519 0.431042
11.54440 3.33318 3.09691 0.822353 3.605465 0.253196
8.43314 4.95508 3.12167 0.237296 0.172448 0.272152
8.18396 1.43306 7.69049 -3.158283 2.429957 0.088421
5.29519 2.54823 7.90784 -2.160241 -10.125439 3.081497
5.98226 16.76027 8.91071 2.393334 1.380686 2.481948
8.83142 2.86881 13.42637 4.031138 -0.025391 0.462891
7.18090 2.09268 10.55962 -1.147496 2.864095 -2.600088
10.41310 5.74957 13.71944 -2.986844 -0.738049 -1.074670
11.67071 3.31748 11.87510 -1.210533 3.757306 -0.898684
8.97414 4.70854 11.01894 -2.117263 -2.602994 2.868864
8.15456 0.51984 15.38291 0.557683 3.923154 0.887464
6.13598 4.84139 0.50481 2.489740 2.209506 1.329776
8.95861 7.96607 5.66811 3.753215 0.321672 1.363217
6.46166 7.75627 1.65147 -0.210350 1.224180 -3.393318
10.80285 10.47162 6.67460 -2.682232 1.679459 -2.218569
11.26682 9.37711 3.69154 1.123484 -1.136825 3.812728
8.48256 5.58352 7.81581 1.800177 15.228149 7.656182
5.79254 7.00916 7.72026 1.597042 -3.629905 0.034128
6.14411 4.99829 9.86906 4.209734 -0.080890 1.204520
9.69474 8.95138 14.20867 -0.922031 -1.377027 -2.558068
7.89428 7.69882 10.21318 -3.545917 -0.170944 -0.667839
10.88939 11.70075 12.64654 -2.834871 -0.316809 2.357863
10.59944 9.00749 11.05367 0.993009 3.910812 1.716589
7.91907 10.46464 11.86320 1.474317 -3.940009 -0.076875
8.62773 6.65665 16.34052 -2.944362 0.822396 -1.840057
5.69607 7.36015 15.60844 -2.100961 -3.081456 2.238856
6.71022 2.66718 5.42816 4.262220 -2.615878 -1.735302
5.95500 1.15578 3.01133 3.045101 -6.378191 -0.752438
8.21613 12.02482 7.52116 1.080981 3.282021 -0.809211
5.12532 13.11492 7.61338 1.543064 0.605923 -2.602955
9.08503 14.32779 13.26522 4.333377 1.386389 -1.135691
7.57187 14.23464 9.60895 -3.136794 1.660595 -1.718208
10.64607 0.23899 13.46186 -4.026335 0.183486 0.020323
10.75545 15.37490 10.79274 1.590833 1.728657 3.100569
7.80097 16.73381 11.66733 0.798069 -3.544899 -1.241034
9.77238 12.43053 15.47034 -2.063504 2.124380 -3.018200
14.91312 2.59426 5.48899 3.798155 0.313504 -0.266139
13.57710 3.44015 0.49701 -3.138431 -0.815100 1.856704
16.95323 5.11020 5.28469 -3.626119 -0.019799 -0.958673
0.10570 2.79613 3.13868 -0.203025 3.901531 -0.011923
14.55305 4.96261 3.27903 -0.710550 -4.009485 -1.052150
14.97024 0.54332 8.06884 -0.813168 3.726222 -1.419778
13.04289 0.66312 10.66473 0.503617 -2.354928 -2.965938
14.62114 2.52248 13.26481 2.067002 1.723317 2.955659
13.77773 3.38793 9.23678 -2.187949 -1.822469 2.377775
14.32647 5.37125 14.80618 3.292432 0.844038 -1.156810
14.17135 5.35212 11.70651 -1.135853 -4.221821 1.337568
13.59909 0.73850 15.68658 1.429846 3.929970 0.048980
10.82564 2.62707 15.86044 0.697833 -3.233991 -1.177669
12.24297 6.00300 1.66274 4.149780 -0.859121 0.514619
16.88547 8.34358 5.74024 -4.038371 0.338701 -1.712524
14.02515 8.51950 2.48135 -3.270818 -2.535261 0.607596
16.58642 11.57180 5.45186 -3.717653 -0.978384 1.446891
16.25762 9.74104 3.09028 2.534705 1.888751 3.242240
13.95745 9.60806 5.33359 1.521604 -1.439833 -3.244153
10.73393 7.61737 8.16416 -0.462912 -3.553076 -3.678185
11.62388 5.77626 9.82061 3.130323 -2.683492 -0.021003
15.02217 8.54065 15.24373 4.069227 -1.119691 -1.501405
12.60514 9.01807 8.59003 -0.823538 0.890515 3.128381
16.92643 11.19862 15.33993 -3.837414 0.302775 -2.409376
0.84475 8.80248 13.65537 -2.189968 3.272340 -1.354557
15.21135 6.41595 0.52006 -2.738434 2.506811 -2.276543
14.83877 14.34159 5.32047 3.525005 -0.592414 0.615687
13.96668 15.20307 16.91875 -1.532995 -2.762652 1.290969
16.95611 0.05536 5.49098 -3.510850 0.031990 0.080112
0.48642 14.73909 3.40504 -0.418966 4.107856 -0.511041
14.99966 16.35994 2.83977 0.296668 -3.469637 1.009839
14.04681 11.93284 7.52300 0.576987 3.683659 0.089976
11.17301 13.54985 7.62140 0.746728 -3.934839 0.219828
11.95084 11.85526 10.15050 2.152288 -1.215394 -3.094375
16.20261 13.57822 13.32786 -1.774527 2.197053 2.838698
13.63513 14.61712 9.42269 -3.524329 -1.050297 1.185514
16.27279 16.78546 14.08731 -3.392011 0.456894 -1.004702
16.34914 15.64666 11.05672 1.874657 0.696320 3.562291
13.54016 15.31966 12.64143 2.480981 0.955411 -3.217382
14.17168 12.39006 15.48109 1.826337 3.638414 -0.003511
12.03139 14.28458 14.40016 -1.329475 -3.103926 2.031609
2.77834 4.86837 2.92126 -0.177474 -2.596814 0.379531
0.64689 12.32733 1.86322 0.552672 0.713414 -0.168555
5.25504 2.11912 15.97931 0.389898 -2.316293 -0.324817
6.02022 3.95000 7.17317 -2.774032 5.296076 -0.409340
0.60705 11.31086 11.92918 3.744785 0.259427 -0.550783
4.67398 13.56005 16.06734 -0.120483 -0.190728 0.029897
2.13683 15.33561 9.62151 -1.742729 5.251754 1.191288
8.74701 10.80043 4.57799 0.763335 -3.622755 1.147689
8.65253 2.41773 3.14904 -0.733117 -3.095268 -0.235956
7.56142 14.93363 6.49997 1.769595 -2.101135 0.911074
11.91034 0.96099 1.27524 1.118335 0.008707 -0.602983
12.56302 6.83479 4.66217 -8.656400 5.282906 -2.979301
13.56226 7.36855 10.09351 1.015372 -1.065964 -0.666160
13.63963 9.58287 11.43147 -3.258367 0.828138 0.331262
2.01903 3.93535 15.49590 -0.702995 0.959668 0.213200
0.80941 8.56612 10.60703 0.871598 -0.084702 1.245884
8.30013 4.36749 7.21982 2.942061 -3.312149 -1.274858
6.30792 10.14095 16.65750 -2.517495 -3.579355 -1.217040
8.18227 16.17814 2.73230 -0.190322 -1.091231 -3.145560
7.96878 0.00298 4.90438 -1.037057 2.065689 1.896227
4.05898 7.05652 9.69618 -1.709833 -0.193950 -0.220873
1.30128 3.16582 11.80426 2.038999 -0.988646 -0.847202
7.42285 6.80534 13.34776 1.815937 0.098851 1.205608
4.86571 9.23867 5.08248 -1.400014 -0.158518 1.032442
2.03034 9.37138 1.27059 -1.691716 -1.672418 0.532609
15.50893 6.31389 7.96750 0.288977 -0.862055 0.439449
1.59242 7.89384 7.67030 -0.891890 -1.220889 -0.313680
1.01944 10.76924 8.69681 -0.722789 0.837813 -0.881938
2.84275 13.68857 9.03230 2.870565 -6.790691 -3.162683
7.43303 10.75288 2.64648 -1.658319 -1.503773 -2.934987
7.04467 11.96836 0.19100 2.490221 5.287147 2.102512
9.76740 12.84047 4.73416 4.293879 5.922501 0.674996
8.09538 15.12610 16.16757 1.391810 -0.922740 0.600005
15.14295 13.10803 2.19256 0.592893 0.577228 -0.940826
5.33112 9.80876 9.85083 -0.276984 1.050397 0.725421
7.00915 12.79218 13.81828 -0.800322 -2.045315 -0.259681
12.11959 14.73032 2.60982 -0.642352 2.177094 0.779397
11.72534 1.30322 7.69664 0.752000 0.087881 -1.256288
0.10099 4.74371 13.15692 -3.116255 1.653983 1.740441
14.17587 6.67810 4.84215 13.671466 -0.693085 1.495043
15.29891 10.50432 12.57987 -0.114196 0.808351 4.448189
12.78526 8.35788 16.47329 0.684743 0.566358 -0.018412
11.62240 12.89814 0.35556 0.230125 0.221268 0.539896
3.28391 5.42982 2.15149 0.558516 0.184622 -0.664368
1.69371 12.45856 2.11901 1.567478 -0.601423 -0.245027
4.61905 2.41289 16.82810 -0.055608 -0.180123 0.054024
2.22420 5.59363 3.50085 -0.441347 0.252726 0.608916
0.24245 11.67015 1.10809 0.167402 -1.224462 -1.308944
5.57626 3.01707 15.46282 0.165226 0.294127 -0.275040
6.09992 8.98263 4.66607 0.501627 0.296867 -0.645300
2.28243 10.09541 0.17610 -0.258963 0.883874 -0.092854
15.01526 7.45926 8.51794 0.502626 0.207561 -0.862114
2.43842 8.88700 7.40522 0.877705 -0.130488 0.068883
2.01312 10.46483 9.57517 0.346420 1.010806 -0.524775
3.97932 12.97880 9.14186 0.982570 -1.585409 -0.644381
6.92773 11.99308 2.88051 -0.489573 -0.263920 0.077902
7.27731 12.53736 1.35402 1.149451 2.612140 0.437455
8.50988 13.23681 4.53568 -0.286340 -0.044621 0.334215
6.99122 15.70750 15.68679 -0.361075 -0.817443 -0.441934
14.43102 12.31346 2.96259 -1.186282 -0.024025 0.580920
5.89634 10.04006 8.65562 0.900239 -0.130088 -0.003823
6.89171 13.94223 13.15987 0.293300 0.704585 0.375243
11.94434 13.48682 3.05332 0.652212 -0.426284 -0.047910
10.64538 1.04810 8.43439 -0.017752 -0.106167 0.914150
0.34889 5.84076 12.43215 -0.560306 0.402951 -0.234927
13.52626 5.52835 5.10731 3.831335 -2.658914 2.049430
16.00449 10.25803 11.49559 0.586656 -0.594417 0.075311
11.48886 8.11580 16.36571 -0.884522 -0.667932 0.596474
11.72411 11.56380 0.28337 0.404618 -0.356643 -0.757590
6.97816 4.06545 6.74036 -2.161386 0.270027 -0.727785
6.05688 3.77700 8.24567 1.030499 2.357137 0.858974
5.54988 3.09462 6.67328 -0.005671 1.957484 -2.685367
16.95269 11.45103 12.73952 -0.004907 1.048517 0.889257
1.38392 12.07451 11.97768 0.419039 0.350152 -0.067599
0.07475 11.41242 11.00358 -0.184048 0.425317 -0.680593
5.73278 13.51085 15.74920 -0.871270 0.267722 0.029878
4.30939 14.59659 16.01892 -0.119073 -0.101943 -0.124519
4.61040 13.21828 0.10853 -0.078592 0.060691 0.014719
1.48487 14.58424 9.19254 -2.555055 1.328211 0.544524
2.51301 16.00081 8.83406 0.035074 0.287682 -0.009830
2.98269 14.87322 10.13423 0.240800 2.003347 2.187715
7.85626 10.27902 4.26363 -0.214079 -1.131756 1.370138
8.48038 11.47903 5.35070 -1.218084 -0.753004 0.892463
9.16413 11.38911 3.74601 -0.354803 -1.567445 -0.091614
9.56535 2.40042 3.75220 -0.024940 -0.780839 -0.982714
8.81296 1.86609 2.21521 0.745753 -0.069124 0.609756
8.40149 3.45613 2.97937 0.893200 0.111623 0.170892
6.93014 15.51157 7.13771 -1.387082 0.616848 1.374213
7.34969 14.08721 5.83951 -0.488734 -0.771163 -0.006051
6.96252 15.45434 5.74858 -0.431534 0.476260 -0.550345
12.60775 1.13214 2.11561 -0.159313 -0.040019 -0.205774
10.92572 1.29241 1.53072 -0.787310 0.283011 0.280983
11.90002 16.89925 1.02537 -0.078859 -0.231435 -0.158635
13.04615 6.09019 3.99244 -3.696372 -0.304008 -2.484261
12.92585 6.74191 5.69896 -3.431285 0.760123 1.875773
11.47826 6.69372 4.66699 -0.985754 -0.604901 0.223223
14.08392 8.29193 9.96018 0.637800 -0.006480 -0.639848
12.92998 7.42985 10.97740 -0.508189 -0.493844 -0.379138
14.25607 6.55827 10.20391 0.537385 -0.582653 0.337270
13.42773 10.09237 12.40344 -1.179220 -0.439676 -1.088034
13.79336 8.54531 11.61373 0.252573 -0.069276 0.969810
14.52715 9.99556 10.99852 -0.669249 0.020118 -1.691664
2.25544 4.20443 14.46078 -0.544588 -0.270406 0.373459
2.90078 3.57951 16.01172 0.021638 -0.026691 0.060354
1.25837 3.17515 15.51459 -0.817629 -0.105370 -0.176152
1.35984 7.62167 10.56676 -0.280229 -0.173649 0.151835
16.74184 8.36683 10.69444 -0.281067 -0.154953 0.020744
1.01317 9.08253 9.66193 -0.372002 -0.835489 0.491192
7.88022 5.14548 6.53399 -0.653609 -1.595949 -3.786599
7.71062 4.30415 8.14747 -0.597694 -3.091730 1.075795
9.39559 4.56416 7.41701 2.347852 -3.362565 -1.488866
5.68041 11.04782 16.42447 -0.340087 -2.188454 -0.594299
7.35650 10.35309 16.46052 0.265137 -1.698191 -0.657897
5.96561 9.32138 16.03745 -0.258323 -0.595136 -0.452507
8.72242 15.96882 1.80729 -0.006191 -0.249468 -0.453506
8.65757 0.01778 3.21691 0.261732 -0.263609 -1.094290
8.23079 15.30830 3.37809 0.459077 -0.401421 -0.255860
9.02166 16.92413 4.68556 0.479187 -0.242043 0.754108
7.42364 16.14606 4.49743 0.068090 0.600503 0.687044
7.82470 0.05729 5.97494 0.138110 0.248350 0.338715
4.82950 6.31549 9.81477 -0.042997 -0.291802 0.401880
4.46224 7.90559 9.14795 -0.343767 -0.162182 0.094189
3.67904 7.35447 10.67883 0.038445 0.121312 0.061542
1.42743 2.09165 11.65781 0.365905 0.088467 -0.066301
1.58567 3.38084 12.84703 0.329331 -0.510790 -0.648969
0.26730 3.44056 11.62322 0.214474 -0.596737 -0.645266
6.56155 6.89809 14.02609 0.652987 -0.043374 -0.378277
7.41483 7.55307 12.54334 0.943653 -0.700476 0.553935
7.42997 5.84655 12.88867 0.156539 -0.909465 -0.220256
-----------------------------------------------------------------------------------
total drift: 0.037279 0.025832 -0.062875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.9151992938 eV
energy without entropy= -1799.8598888808 energy(sigma->0) = -1799.89676249
d Force = 0.3540513E-01[ 0.354E-01, 0.355E-01] d Energy = 0.3539211E-01 0.130E-04
d Force =-0.4570184E-01[-0.458E-01,-0.456E-01] d Ewald =-0.4570244E-01 0.608E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.38E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 100 -------------------------------------------
--------------------------------------------
Iteration 100( 1) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 100( 2) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 100( 3) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 100( 4) number of electron 1312.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.5241931 -504.0713800 -539.6746230 -5.6416944 -3.5966052 39.3579345
in kB -172.6830161 -164.3826049 -175.9931705 -1.8398117 -1.1728881 12.8350072
external PRESSURE = -171.0195971 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.08 kB
total pressure = -167.94 kB
Total+kin. -169.501 -161.319 -173.000 -2.100 -0.945 12.823
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12401 1.34217 16.78471 0.191819 -0.693464 0.036580
4.13807 1.63345 6.54865 -2.280667 -0.952191 -1.466143
1.37982 3.74821 1.97391 -1.213614 -0.291946 -0.731564
4.15874 4.05754 4.13707 0.837765 0.484318 1.264284
1.77552 1.76772 8.61584 -0.002844 0.961238 0.075556
4.09087 1.03189 14.66346 -0.965923 -0.754859 -1.354609
2.40358 4.13097 10.64694 0.715032 0.865433 -1.568692
4.57992 3.98398 13.03449 0.261130 -0.080867 -0.441738
1.39606 5.48001 16.38565 -1.160572 1.119476 0.762266
4.99572 5.44580 6.84476 -2.438034 1.334084 -1.067328
0.97935 10.59762 2.66093 -0.659642 -0.140159 2.188701
3.99419 10.73335 3.83829 -1.126337 1.024463 -1.784738
2.63061 6.34642 8.69324 0.753930 -2.317743 -0.135572
3.99828 6.59577 15.27508 -0.749747 0.389833 0.540350
1.39998 9.61973 12.04574 1.113091 -0.685960 1.712478
4.21274 9.19430 13.33929 -0.226560 0.324314 -0.550723
1.24332 13.26364 0.27428 -0.173377 1.166430 -0.987453
4.00866 13.25914 5.88357 -1.359575 -0.480247 -0.237588
1.52718 15.85464 2.12652 -0.335106 0.235225 -0.128872
4.10528 16.17459 4.30094 -0.350163 0.051132 -0.372023
1.48763 12.63324 7.77660 -0.663468 -0.320246 -3.330704
3.63062 12.44623 15.00135 -1.512024 -0.771962 -1.330357
1.20486 16.34080 10.87242 -2.709273 2.439420 2.577519
3.83660 15.29411 12.83315 -0.682764 -0.103130 0.266449
6.87949 1.21207 16.74671 0.814680 -0.840301 0.205450
8.16561 2.78679 6.40773 1.694191 -4.937819 -1.616152
7.01189 3.81271 2.00472 -0.746152 0.382129 -1.084816
10.05911 4.15637 4.24796 0.555621 -0.121638 -0.433462
6.65086 1.48761 8.77272 0.998808 -1.267180 1.418494
9.64391 1.55882 14.56478 0.090155 0.142764 -0.407470
7.19006 3.98475 11.03389 0.130976 -0.612160 0.460815
9.97676 4.17282 12.52903 0.314921 0.330470 0.178943
6.73050 6.66253 0.02239 0.719111 -0.247402 0.587007
9.77681 6.67303 6.79577 1.982955 2.998676 -0.290715
6.05887 9.65017 1.45536 -2.251184 -1.624538 0.406355
10.02251 9.58438 5.20643 0.950749 -0.439644 0.539528
7.09486 6.38514 8.92449 -1.912434 1.669858 1.505212
8.99054 7.03147 14.35550 1.993532 -0.043808 0.723056
6.78080 9.00774 11.19329 2.216018 0.079753 0.579785
9.73957 10.00177 12.45704 0.166917 -0.308168 -0.560975
8.04812 13.04913 15.66625 2.376150 0.935159 -0.767841
10.01623 12.21518 6.76087 0.491544 -0.221402 2.967110
6.37909 16.55796 2.34528 -1.624203 0.371343 -1.297488
7.28038 1.58514 4.11660 -2.009272 0.099088 0.072972
7.09594 13.61633 7.76498 0.346917 -1.845312 1.866524
10.46363 13.17009 13.94137 0.138949 -0.212795 0.203047
6.57710 15.69316 10.38962 0.705901 -0.877562 -0.534466
9.59463 15.92162 12.30584 0.395407 -0.357022 0.002822
12.48522 1.94902 16.78310 0.812493 1.018422 -1.355590
16.02376 1.43885 6.61785 0.305248 -0.076919 0.284353
12.97364 4.37058 2.17280 -0.664855 -0.482195 -1.643087
15.86372 3.83988 4.27265 1.261069 -0.257364 0.294579
13.43787 1.47225 8.95165 1.406543 0.185817 2.370298
15.24576 1.38192 14.76215 -0.682942 -0.576859 0.053288
12.79709 4.42194 10.67435 -0.622345 0.463282 -0.224187
14.98691 4.45822 13.25758 -2.423455 0.698491 0.187258
13.58747 7.26089 1.11466 0.691578 -0.909665 1.190157
15.95472 6.64742 5.90640 4.242123 0.599733 0.226759
12.95578 8.57729 4.05596 0.134782 4.303253 -2.318472
15.87288 9.80450 4.92773 0.664712 -0.345388 -0.939488
12.47241 7.05310 8.59825 -4.091957 2.332380 2.393225
15.51073 6.68278 15.65391 -0.384773 -0.355661 0.165880
12.18872 9.87479 10.27062 -2.345374 0.386065 -2.891979
16.31189 9.70956 14.27118 2.228699 -1.334825 2.318585
13.00901 13.74271 15.99218 1.331612 0.145203 -1.274630
15.55905 12.87147 6.47679 0.188759 0.608134 -0.071854
14.09973 14.92545 1.84270 0.341588 0.832886 -0.623584
16.05146 15.64096 4.31463 0.051531 -0.254618 -1.076128
12.71476 12.95785 8.67185 -0.754447 0.012600 0.402309
15.96202 12.85915 15.13273 0.207951 -0.352646 0.231086
12.74209 15.72446 10.85455 0.387352 0.529841 0.229879
15.55632 15.38881 12.82118 0.340454 -0.095822 -0.974328
0.33747 16.97266 1.02352 3.870249 0.446346 -0.137190
3.19300 2.99858 5.50997 3.805253 -1.095024 -0.590819
2.26454 2.50908 0.79914 -4.055831 -0.365234 0.848366
4.97415 5.58141 4.98505 -1.457116 -2.708410 2.018342
5.56550 2.98137 3.19380 -1.219979 7.191942 -0.501084
2.81712 0.57622 7.54435 0.187468 4.120936 0.350811
0.40336 2.60044 7.47318 0.044036 -3.903660 0.570677
0.91982 1.10303 10.22149 2.049710 -2.524626 -2.779673
3.98509 2.09309 12.97787 1.345257 1.944242 3.169901
3.04303 3.05563 9.23522 -3.843218 -0.947111 1.409442
4.06594 4.68379 14.77922 3.092596 3.341279 -3.364296
6.49675 4.10849 12.84548 -2.875532 -0.746851 -3.223314
3.80785 4.98148 11.62547 -0.756821 -3.919138 1.414998
2.18835 0.49802 15.28782 1.351182 2.522312 1.927883
16.53681 2.37362 15.99232 0.202389 -3.968162 -0.848823
0.42071 4.96768 0.90866 3.900562 -1.194607 -0.712925
4.81999 12.46936 4.30186 -3.016971 -1.148040 2.255464
4.24946 10.17079 1.98748 3.637784 0.766631 2.684527
2.09100 10.81413 4.20930 1.888485 -0.926570 -3.857727
3.25152 5.10768 7.45306 2.518961 3.291192 0.847203
1.46313 5.48606 9.85581 3.730010 -1.034814 -0.729186
3.09865 7.77909 14.06695 4.664619 -0.000606 1.150088
4.72163 10.71016 14.65398 -3.478317 -0.065833 -2.352606
5.84016 8.26239 12.69952 -3.399183 4.793220 -1.968297
3.28444 9.88897 11.90732 -1.487285 -2.111285 3.572733
2.91048 6.55365 16.80308 -0.207119 -1.703833 -3.848566
0.31257 6.41696 15.15935 -1.775169 -0.548692 4.532788
3.33663 15.05561 5.61008 3.131975 -1.126031 -2.308184
2.44878 14.65268 0.89799 -3.904495 -0.224321 1.294705
5.14152 0.53562 5.29153 -4.357295 -0.992178 1.265261
5.27903 15.27897 3.15269 -0.460191 3.845116 1.075486
2.75298 0.01722 3.15850 0.388049 -3.864480 0.278157
2.36226 12.28195 6.13170 1.979721 2.994624 2.795991
16.84133 13.64942 7.62881 1.060049 -3.322723 -1.820774
3.09636 13.44873 13.37562 2.176018 1.402205 1.668923
4.92203 16.27806 14.17806 -3.712601 1.319664 -1.788576
4.86017 14.87207 11.13945 0.986283 2.167001 1.780617
2.21476 16.42444 12.54190 1.341701 -2.325477 -2.576181
2.05552 11.95426 16.04088 2.225706 3.627066 0.388871
16.70299 14.04031 16.42637 1.622554 -3.944031 -1.217884
6.17140 16.62973 0.52261 1.183242 3.165722 1.972558
9.56583 2.59745 5.25884 -0.740177 2.934118 4.353052
7.90459 2.31224 1.09772 -5.084064 0.383421 -4.271679
10.91068 5.49895 5.58052 -3.833816 -0.972916 0.430397
11.54439 3.33318 3.09689 0.821822 3.606491 0.253316
8.43315 4.95508 3.12170 0.237910 0.172358 0.272430
8.18398 1.43311 7.69057 -3.158449 2.429474 0.087981
5.29520 2.54816 7.90786 -2.158362 -10.125321 3.080041
5.98229 16.76039 8.91067 2.392829 1.379387 2.482443
8.83140 2.86884 13.42642 4.031242 -0.025458 0.462586
7.18088 2.09269 10.55963 -1.147808 2.863773 -2.600338
10.41310 5.74959 13.71944 -2.986622 -0.738465 -1.074809
11.67074 3.31749 11.87510 -1.210558 3.757231 -0.898551
8.97413 4.70851 11.01891 -2.117116 -2.602694 2.869045
8.15460 0.51988 15.38291 0.557580 3.923088 0.887121
6.13599 4.84138 0.50482 2.490272 2.209864 1.329926
8.95855 7.96602 5.66812 3.753662 0.322122 1.363244
6.46167 7.75629 1.65147 -0.210053 1.224045 -3.393221
10.80284 10.47164 6.67455 -2.682013 1.679017 -2.217867
11.26681 9.37711 3.69148 1.123048 -1.137012 3.813891
8.48248 5.58355 7.81586 1.795839 15.213631 7.650798
5.79253 7.00911 7.72028 1.597580 -3.629306 0.034443
6.14406 4.99831 9.86910 4.210445 -0.080804 1.204202
9.69474 8.95135 14.20871 -0.922342 -1.377984 -2.557882
7.89428 7.69884 10.21320 -3.545568 -0.171744 -0.668357
10.88944 11.70076 12.64655 -2.835144 -0.317644 2.356584
10.59942 9.00751 11.05364 0.993530 3.910473 1.716226
7.91905 10.46461 11.86314 1.474364 -3.940300 -0.076921
8.62778 6.65662 16.34047 -2.944379 0.822785 -1.839750
5.69607 7.36012 15.60841 -2.100983 -3.081371 2.239690
6.71027 2.66720 5.42819 4.260867 -2.616217 -1.736539
5.95506 1.15568 3.01127 3.043738 -6.374683 -0.751619
8.21619 12.02474 7.52111 1.080996 3.282193 -0.808438
5.12530 13.11492 7.61337 1.542813 0.605548 -2.602339
9.08504 14.32788 13.26522 4.332329 1.387235 -1.136862
7.57188 14.23460 9.60904 -3.136742 1.660961 -1.718655
10.64607 0.23902 13.46183 -4.026644 0.183737 0.020133
10.75546 15.37484 10.79283 1.590884 1.728883 3.099495
7.80095 16.73378 11.66733 0.797715 -3.544564 -1.241635
9.77232 12.43057 15.47029 -2.065084 2.124410 -3.018303
14.91319 2.59423 5.48897 3.798084 0.313881 -0.265976
13.57708 3.44010 0.49697 -3.138049 -0.813522 1.857012
16.95322 5.11016 5.28472 -3.626206 -0.019430 -0.958823
0.10579 2.79608 3.13876 -0.203216 3.901830 -0.012766
14.55305 4.96252 3.27900 -0.710568 -4.009040 -1.051751
14.97023 0.54327 8.06879 -0.813005 3.726453 -1.419212
13.04288 0.66309 10.66470 0.503756 -2.354958 -2.965684
14.62116 2.52250 13.26491 2.066737 1.723069 2.954917
13.77766 3.38796 9.23670 -2.187238 -1.822179 2.377993
14.32653 5.37124 14.80622 3.291719 0.844084 -1.156894
14.17137 5.35215 11.70650 -1.136054 -4.221932 1.337852
13.59901 0.73859 15.68658 1.431027 3.929879 0.048018
10.82566 2.62705 15.86049 0.697351 -3.233293 -1.178434
12.24296 6.00302 1.66278 4.150155 -0.859363 0.514268
16.88544 8.34352 5.74025 -4.038075 0.339028 -1.712524
14.02511 8.51960 2.48138 -3.270160 -2.536075 0.607244
16.58636 11.57187 5.45185 -3.717217 -0.979316 1.447411
16.25759 9.74105 3.09033 2.535201 1.888384 3.242485
13.95748 9.60800 5.33360 1.521489 -1.439760 -3.244008
10.73389 7.61735 8.16418 -0.465900 -3.552420 -3.677426
11.62389 5.77620 9.82061 3.130266 -2.683845 -0.019509
15.02223 8.54067 15.24373 4.069149 -1.120239 -1.501550
12.60514 9.01808 8.59001 -0.823300 0.889321 3.128343
16.92639 11.19864 15.33995 -3.836638 0.301677 -2.410603
0.84477 8.80247 13.65534 -2.190344 3.272460 -1.354522
15.21130 6.41596 0.52001 -2.737850 2.506795 -2.275718
14.83877 14.34156 5.32047 3.525707 -0.592984 0.616851
13.96666 15.20304 16.91887 -1.530681 -2.761319 1.289058
16.95610 0.05537 5.49098 -3.509941 0.032251 0.080855
0.48642 14.73916 3.40508 -0.417238 4.107347 -0.511430
14.99969 16.35987 2.83974 0.299490 -3.468349 1.011310
14.04675 11.93289 7.52302 0.576843 3.683081 0.090556
11.17300 13.54983 7.62137 0.746193 -3.935083 0.220603
11.95092 11.85529 10.15055 2.152025 -1.215210 -3.094866
16.20262 13.57827 13.32790 -1.774224 2.197620 2.837422
13.63507 14.61711 9.42266 -3.524272 -1.050446 1.185683
16.27273 16.78549 14.08724 -3.391559 0.457142 -1.004546
16.34912 15.64674 11.05670 1.875063 0.696010 3.561988
13.54016 15.31972 12.64138 2.480642 0.955029 -3.217389
14.17166 12.39008 15.48111 1.829516 3.637756 -0.005501
12.03136 14.28457 14.40016 -1.330406 -3.102995 2.028114
2.77840 4.86835 2.92128 -0.178943 -2.598358 0.378736
0.64701 12.32736 1.86322 0.552079 0.712256 -0.168820
5.25506 2.11908 15.97932 0.386784 -2.316097 -0.321555
6.02025 3.95015 7.17312 -2.777980 5.291112 -0.410024
0.60713 11.31088 11.92918 3.753045 0.257363 -0.557511
4.67393 13.56003 16.06726 -0.116686 -0.186687 0.032504
2.13681 15.33568 9.62153 -1.735951 5.248059 1.188422
8.74706 10.80035 4.57804 0.766692 -3.624843 1.139401
8.65256 2.41766 3.14897 -0.730511 -3.095975 -0.235774
7.56144 14.93359 6.49995 1.770459 -2.104626 0.904168
11.91037 0.96100 1.27522 1.126917 0.007703 -0.603158
12.56288 6.83473 4.66212 -8.645050 5.277619 -2.977555
13.56227 7.36852 10.09357 1.004849 -1.067870 -0.666215
13.63962 9.58284 11.43144 -3.260401 0.835283 0.339905
2.01903 3.93532 15.49583 -0.703022 0.964067 0.213334
0.80936 8.56613 10.60707 0.873079 -0.086089 1.242395
8.30019 4.36748 7.21982 2.947063 -3.301279 -1.272520
6.30794 10.14088 16.65749 -2.522206 -3.572239 -1.216677
8.18227 16.17821 2.73229 -0.191191 -1.092720 -3.148431
7.96878 0.00286 4.90445 -1.042098 2.067294 1.892501
4.05902 7.05648 9.69624 -1.714094 -0.191049 -0.221768
1.30138 3.16587 11.80420 2.040945 -0.992445 -0.843140
7.42279 6.80528 13.34779 1.815209 0.108922 1.208593
4.86577 9.23867 5.08242 -1.403345 -0.157552 1.033962
2.03038 9.37135 1.27067 -1.692119 -1.671241 0.531949
15.50890 6.31385 7.96752 0.289075 -0.856803 0.441422
1.59242 7.89384 7.67029 -0.892210 -1.221265 -0.313414
1.01941 10.76922 8.69679 -0.717988 0.837740 -0.878070
2.84281 13.68855 9.03227 2.869077 -6.782651 -3.158653
7.43304 10.75291 2.64648 -1.659973 -1.499364 -2.933056
7.04467 11.96839 0.19097 2.486943 5.282626 2.098682
9.76741 12.84047 4.73419 4.294210 5.921417 0.676502
8.09536 15.12614 16.16757 1.391187 -0.923177 0.599880
15.14292 13.10803 2.19248 0.598273 0.579581 -0.944520
5.33107 9.80875 9.85085 -0.276533 1.050472 0.724345
7.00920 12.79216 13.81832 -0.800364 -2.048079 -0.258955
12.11956 14.73034 2.60978 -0.639843 2.180063 0.779640
11.72534 1.30328 7.69663 0.752514 0.088305 -1.256371
0.10098 4.74375 13.15694 -3.117063 1.653234 1.739572
14.17592 6.67808 4.84217 13.659427 -0.693908 1.494095
15.29897 10.50433 12.57989 -0.120025 0.811455 4.447583
12.78527 8.35784 16.47330 0.688329 0.566948 -0.017789
11.62245 12.89816 0.35554 0.231724 0.221087 0.538839
3.28363 5.42998 2.15150 0.560151 0.184898 -0.665601
1.69386 12.45851 2.11888 1.568321 -0.601685 -0.244640
4.61905 2.41277 16.82829 -0.053506 -0.180739 0.050651
2.22414 5.59353 3.50077 -0.442428 0.253562 0.610700
0.24296 11.66990 1.10809 0.167349 -1.224153 -1.309437
5.57617 3.01702 15.46280 0.165381 0.295000 -0.275028
6.09981 8.98262 4.66594 0.505011 0.296179 -0.646555
2.28222 10.09554 0.17621 -0.258841 0.883343 -0.092933
15.01531 7.45951 8.51806 0.504448 0.202243 -0.864374
2.43844 8.88694 7.40526 0.878240 -0.129678 0.068712
2.01344 10.46496 9.57516 0.342080 1.011220 -0.527948
3.97944 12.97859 9.14168 0.980828 -1.582879 -0.643706
6.92769 11.99334 2.88040 -0.487535 -0.268180 0.076954
7.27727 12.53743 1.35380 1.149935 2.613392 0.440741
8.50994 13.23677 4.53564 -0.287676 -0.044340 0.334404
6.99109 15.70724 15.68677 -0.361443 -0.816792 -0.441912
14.43124 12.31346 2.96238 -1.189466 -0.027348 0.584408
5.89625 10.04010 8.65558 0.899673 -0.130280 -0.002691
6.89135 13.94198 13.15976 0.293037 0.707250 0.374267
11.94439 13.48686 3.05325 0.652175 -0.427743 -0.048289
10.64544 1.04778 8.43428 -0.018364 -0.106540 0.914778
0.34859 5.84083 12.43212 -0.560109 0.403067 -0.234841
13.52646 5.52829 5.10755 3.829221 -2.654647 2.047928
16.00451 10.25812 11.49583 0.589374 -0.596076 0.069763
11.48908 8.11554 16.36557 -0.888449 -0.668779 0.596213
11.72434 11.56384 0.28324 0.404244 -0.356937 -0.758303
6.97800 4.06538 6.74010 -2.157604 0.271653 -0.727408
6.05655 3.77726 8.24564 1.030130 2.355652 0.857897
5.54990 3.09483 6.67302 -0.005910 1.959104 -2.680943
16.95327 11.45122 12.73944 -0.014810 1.049787 0.900743
1.38406 12.07449 11.97756 0.419263 0.349867 -0.067593
0.07473 11.41262 11.00380 -0.186099 0.425405 -0.684721
5.73293 13.51093 15.74921 -0.876089 0.268222 0.030588
4.30923 14.59670 16.01918 -0.117539 -0.105769 -0.124973
4.61042 13.21811 0.10846 -0.078585 0.061072 0.013279
1.48486 14.58438 9.19252 -2.556084 1.325498 0.542839
2.51312 16.00104 8.83413 0.033995 0.285736 -0.008576
2.98272 14.87361 10.13457 0.240746 1.999757 2.184469
7.85625 10.27909 4.26386 -0.215431 -1.132848 1.367874
8.48038 11.47883 5.35046 -1.219382 -0.746281 0.900086
9.16419 11.38923 3.74610 -0.355661 -1.569693 -0.090643
9.56538 2.40028 3.75227 -0.026222 -0.782238 -0.983296
8.81300 1.86581 2.21515 0.745212 -0.066033 0.612292
8.40188 3.45625 2.97970 0.889998 0.110963 0.167597
6.93021 15.51144 7.13759 -1.390175 0.619782 1.377662
7.34972 14.08696 5.83960 -0.488061 -0.768465 -0.004682
6.96245 15.45434 5.74848 -0.429532 0.473868 -0.548246
12.60797 1.13212 2.11564 -0.162521 -0.040631 -0.209139
10.92594 1.29258 1.53049 -0.793064 0.284573 0.283318
11.90003 16.89924 1.02533 -0.079007 -0.230436 -0.158116
13.04604 6.08997 3.99224 -3.695850 -0.300306 -2.478316
12.92555 6.74216 5.69914 -3.429219 0.758968 1.870918
11.47805 6.69369 4.66715 -0.984024 -0.604441 0.222381
14.08382 8.29172 9.96024 0.641674 -0.000015 -0.640087
12.92983 7.42985 10.97737 -0.507178 -0.493093 -0.379173
14.25586 6.55826 10.20404 0.540813 -0.585972 0.337491
13.42748 10.09245 12.40358 -1.176802 -0.440950 -1.091396
13.79362 8.54558 11.61389 0.252653 -0.077881 0.970150
14.52693 9.99555 10.99854 -0.662583 0.023653 -1.694180
2.25535 4.20460 14.46073 -0.543919 -0.270944 0.373859
2.90066 3.57962 16.01180 0.024207 -0.027767 0.060514
1.25845 3.17520 15.51454 -0.820052 -0.107877 -0.176223
1.35994 7.62173 10.56638 -0.281272 -0.172769 0.153836
16.74181 8.36670 10.69434 -0.280889 -0.154858 0.020793
1.01325 9.08243 9.66189 -0.372825 -0.834223 0.492169
7.87998 5.14537 6.53359 -0.648521 -1.598787 -3.778044
7.71048 4.30357 8.14748 -0.592222 -3.086074 1.071723
9.39616 4.56401 7.41675 2.334554 -3.359428 -1.488938
5.68001 11.04778 16.42421 -0.333161 -2.193428 -0.591268
7.35649 10.35301 16.46029 0.264595 -1.697503 -0.657716
5.96548 9.32119 16.03772 -0.258020 -0.595536 -0.453383
8.72249 15.96889 1.80731 -0.006865 -0.249737 -0.453194
8.65777 0.01768 3.21678 0.262190 -0.260672 -1.091280
8.23075 15.30837 3.37800 0.459344 -0.403009 -0.254609
9.02157 16.92407 4.68580 0.482549 -0.242991 0.752267
7.42347 16.14605 4.49740 0.069172 0.601161 0.687399
7.82457 0.05727 5.97491 0.137520 0.248239 0.341942
4.82948 6.31558 9.81480 -0.039830 -0.295332 0.402381
4.46221 7.90539 9.14771 -0.343631 -0.161071 0.095553
3.67895 7.35435 10.67889 0.039393 0.122116 0.060455
1.42739 2.09162 11.65797 0.365979 0.089845 -0.067660
1.58606 3.38059 12.84705 0.326664 -0.509041 -0.651309
0.26747 3.44069 11.62319 0.213514 -0.596516 -0.644533
6.56157 6.89813 14.02635 0.654160 -0.042640 -0.381552
7.41521 7.55277 12.54303 0.941309 -0.700434 0.556361
7.42989 5.84671 12.88878 0.156365 -0.918715 -0.223336
-----------------------------------------------------------------------------------
total drift: 0.037525 0.028251 -0.066015
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.9509481110 eV
energy without entropy= -1799.8962708339 energy(sigma->0) = -1799.93272235
d Force = 0.3574518E-01[ 0.357E-01, 0.358E-01] d Energy = 0.3574882E-01-0.364E-05
d Force =-0.4502524E-01[-0.451E-01,-0.449E-01] d Ewald =-0.4502571E-01 0.466E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.38E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 101 -------------------------------------------
--------------------------------------------
Iteration 101( 1) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 101( 2) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 101( 3) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 101( 4) number of electron 1312.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.4985577 -504.0773352 -539.6774838 -5.6326594 -3.6003934 39.3284964
in kB -172.6746561 -164.3845469 -175.9941034 -1.8368653 -1.1741235 12.8254072
external PRESSURE = -171.0177688 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.09 kB
total pressure = -167.93 kB
Total+kin. -169.485 -161.310 -172.996 -2.100 -0.945 12.815
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12402 1.34211 16.78473 0.191474 -0.692752 0.036580
4.13803 1.63345 6.54866 -2.279066 -0.951323 -1.464945
1.37978 3.74819 1.97390 -1.212962 -0.292166 -0.730927
4.15872 4.05754 4.13704 0.839009 0.484048 1.264915
1.77552 1.76772 8.61589 -0.003463 0.961064 0.075543
4.09082 1.03188 14.66347 -0.965510 -0.754787 -1.354624
2.40359 4.13093 10.64694 0.715972 0.867084 -1.570128
4.57986 3.98399 13.03444 0.261676 -0.080466 -0.441539
1.39608 5.48000 16.38569 -1.160810 1.118818 0.760837
4.99574 5.44577 6.84473 -2.439419 1.335952 -1.067520
0.97934 10.59764 2.66093 -0.659936 -0.139572 2.189804
3.99421 10.73337 3.83830 -1.126873 1.024519 -1.785444
2.63063 6.34647 8.69325 0.753964 -2.319522 -0.135255
3.99830 6.59580 15.27508 -0.749886 0.388608 0.539526
1.39993 9.61970 12.04570 1.114194 -0.685476 1.713075
4.21275 9.19426 13.33932 -0.226883 0.324551 -0.552592
1.24330 13.26363 0.27427 -0.174115 1.167353 -0.988296
4.00869 13.25913 5.88354 -1.360326 -0.480080 -0.236677
1.52715 15.85464 2.12649 -0.335215 0.234943 -0.127981
4.10520 16.17456 4.30093 -0.349999 0.051794 -0.372193
1.48765 12.63324 7.77656 -0.662452 -0.319861 -3.328891
3.63067 12.44626 15.00135 -1.512947 -0.773037 -1.331596
1.20489 16.34080 10.87242 -2.710340 2.440328 2.576134
3.83655 15.29416 12.83318 -0.682224 -0.103541 0.266024
6.87944 1.21209 16.74673 0.815286 -0.840664 0.205063
8.16561 2.78676 6.40769 1.695269 -4.936819 -1.613626
7.01189 3.81268 2.00470 -0.744506 0.381654 -1.083507
10.05907 4.15637 4.24793 0.556165 -0.121234 -0.432901
6.65081 1.48760 8.77276 0.998717 -1.265801 1.416910
9.64388 1.55886 14.56478 0.089869 0.141857 -0.407614
7.19005 3.98476 11.03391 0.130574 -0.612565 0.460702
9.97680 4.17282 12.52902 0.314709 0.330847 0.178725
6.73050 6.66254 0.02240 0.719827 -0.247477 0.587113
9.77680 6.67306 6.79576 1.979689 2.995779 -0.290856
6.05885 9.65016 1.45539 -2.249529 -1.623775 0.405525
10.02250 9.58438 5.20649 0.952607 -0.440439 0.537714
7.09487 6.38514 8.92455 -1.911787 1.667747 1.503034
8.99049 7.03145 14.35553 1.993984 -0.043305 0.723778
6.78080 9.00773 11.19328 2.215195 0.080420 0.580413
9.73960 10.00173 12.45700 0.166893 -0.307270 -0.560001
8.04813 13.04912 15.66630 2.378778 0.935554 -0.769324
10.01623 12.21520 6.76096 0.490818 -0.221664 2.964693
6.37906 16.55796 2.34528 -1.623225 0.371957 -1.297690
7.28039 1.58516 4.11661 -2.008955 0.097410 0.072710
7.09591 13.61626 7.76499 0.346527 -1.844677 1.866261
10.46366 13.17014 13.94132 0.140084 -0.212599 0.205978
6.57713 15.69320 10.38961 0.706147 -0.877541 -0.533392
9.59461 15.92159 12.30587 0.395758 -0.357903 0.003225
12.48522 1.94902 16.78307 0.813266 1.017771 -1.355108
16.02379 1.43883 6.61782 0.305178 -0.077667 0.284529
12.97361 4.37056 2.17278 -0.665199 -0.480958 -1.642999
15.86372 3.83988 4.27267 1.261154 -0.257574 0.295112
13.43789 1.47223 8.95161 1.405888 0.185684 2.369921
15.24576 1.38191 14.76211 -0.683042 -0.576606 0.053207
12.79709 4.42199 10.67435 -0.622108 0.462192 -0.225069
14.98690 4.45820 13.25759 -2.422978 0.698623 0.187784
13.58752 7.26091 1.11468 0.690017 -0.908519 1.188664
15.95475 6.64747 5.90643 4.241102 0.599054 0.225350
12.95579 8.57732 4.05602 0.133619 4.301075 -2.319783
15.87293 9.80446 4.92775 0.663400 -0.344901 -0.939772
12.47235 7.05314 8.59824 -4.093399 2.334545 2.399887
15.51075 6.68279 15.65387 -0.385868 -0.354900 0.167005
12.18871 9.87480 10.27061 -2.343689 0.383591 -2.891740
16.31194 9.70955 14.27115 2.227330 -1.332457 2.316630
13.00901 13.74270 15.99216 1.328820 0.143721 -1.271037
15.55905 12.87144 6.47678 0.188910 0.609509 -0.072210
14.09977 14.92543 1.84267 0.337818 0.832464 -0.623488
16.05148 15.64094 4.31467 0.050141 -0.254388 -1.077733
12.71472 12.95786 8.67189 -0.753100 0.013027 0.401985
15.96198 12.85914 15.13272 0.206205 -0.353110 0.232133
12.74211 15.72444 10.85454 0.387062 0.530477 0.230650
15.55632 15.38882 12.82119 0.340306 -0.095990 -0.974756
0.33746 16.97266 1.02355 3.870559 0.446313 -0.137743
3.19304 2.99863 5.51001 3.805061 -1.095343 -0.590990
2.26448 2.50906 0.79909 -4.055379 -0.365581 0.848279
4.97415 5.58133 4.98506 -1.457334 -2.707886 2.017327
5.56544 2.98141 3.19384 -1.219679 7.189676 -0.500913
2.81713 0.57623 7.54434 0.187844 4.121109 0.350625
0.40336 2.60038 7.47325 0.044236 -3.903546 0.570485
0.91978 1.10300 10.22149 2.050098 -2.523760 -2.779530
3.98510 2.09308 12.97789 1.344932 1.944209 3.169832
3.04303 3.05562 9.23525 -3.843243 -0.947195 1.409286
4.06594 4.68389 14.77922 3.092163 3.341108 -3.363712
6.49670 4.10849 12.84546 -2.875324 -0.746804 -3.223242
3.80780 4.98149 11.62551 -0.756407 -3.919440 1.415022
2.18838 0.49800 15.28779 1.351349 2.522109 1.927859
16.53690 2.37361 15.99228 0.202194 -3.968432 -0.848530
0.42074 4.96768 0.90867 3.900389 -1.194676 -0.712514
4.81997 12.46941 4.30191 -3.016776 -1.148202 2.255385
4.24941 10.17084 1.98752 3.637871 0.766805 2.684864
2.09101 10.81414 4.20928 1.888835 -0.926638 -3.857449
3.25150 5.10771 7.45305 2.519526 3.291147 0.847092
1.46315 5.48608 9.85584 3.730401 -1.035231 -0.729264
3.09868 7.77912 14.06693 4.664771 -0.000530 1.150500
4.72165 10.71022 14.65402 -3.478639 -0.065301 -2.352314
5.84011 8.26247 12.69945 -3.397119 4.791499 -1.967183
3.28445 9.88899 11.90731 -1.487334 -2.111723 3.573181
2.91047 6.55359 16.80302 -0.206871 -1.703126 -3.847778
0.31259 6.41695 15.15943 -1.775007 -0.548662 4.532242
3.33667 15.05567 5.61007 3.131861 -1.126198 -2.308563
2.44881 14.65261 0.89800 -3.904549 -0.223899 1.294551
5.14147 0.53570 5.29152 -4.357111 -0.992190 1.265303
5.27905 15.27900 3.15265 -0.460044 3.844897 1.075407
2.75300 0.01716 3.15841 0.388040 -3.864216 0.278485
2.36223 12.28196 6.13172 1.980327 2.994551 2.794866
16.84130 13.64937 7.62881 1.059731 -3.322677 -1.821063
3.09636 13.44877 13.37562 2.175984 1.402565 1.668870
4.92205 16.27813 14.17801 -3.713180 1.319353 -1.788352
4.86020 14.87207 11.13951 0.986067 2.167256 1.780512
2.21475 16.42442 12.54185 1.342286 -2.325495 -2.575322
2.05554 11.95424 16.04090 2.225758 3.626714 0.389117
16.70303 14.04028 16.42637 1.623251 -3.943498 -1.217629
6.17141 16.62978 0.52256 1.183060 3.165652 1.973091
9.56578 2.59745 5.25893 -0.739913 2.933946 4.350660
7.90458 2.31226 1.09766 -5.083648 0.383686 -4.270685
10.91067 5.49894 5.58046 -3.834896 -0.974187 0.430300
11.54438 3.33319 3.09688 0.821165 3.605918 0.253389
8.43317 4.95508 3.12174 0.238215 0.171804 0.272957
8.18400 1.43316 7.69065 -3.158999 2.429538 0.087064
5.29522 2.54808 7.90788 -2.155997 -10.123700 3.077469
5.98232 16.76051 8.91064 2.392674 1.378326 2.483126
8.83138 2.86887 13.42646 4.031491 -0.025617 0.462744
7.18086 2.09270 10.55964 -1.148151 2.863751 -2.600513
10.41311 5.74961 13.71944 -2.986458 -0.739160 -1.075071
11.67077 3.31751 11.87510 -1.210882 3.757414 -0.898065
8.97412 4.70847 11.01889 -2.117073 -2.602465 2.869594
8.15463 0.51992 15.38291 0.557785 3.922779 0.886929
6.13600 4.84136 0.50484 2.490164 2.209392 1.330041
8.95849 7.96598 5.66813 3.753677 0.322182 1.364133
6.46169 7.75632 1.65147 -0.211066 1.223631 -3.392832
10.80283 10.47165 6.67450 -2.681981 1.679099 -2.216539
11.26679 9.37711 3.69141 1.122796 -1.136539 3.815872
8.48240 5.58357 7.81591 1.791688 15.198863 7.644844
5.79251 7.00906 7.72030 1.598070 -3.628769 0.034725
6.14400 4.99832 9.86914 4.211318 -0.080563 1.203920
9.69473 8.95132 14.20876 -0.922710 -1.378412 -2.558857
7.89428 7.69886 10.21322 -3.545638 -0.172070 -0.668668
10.88949 11.70076 12.64657 -2.835278 -0.318119 2.355227
10.59940 9.00753 11.05362 0.993360 3.910504 1.716303
7.91904 10.46458 11.86308 1.474343 -3.940355 -0.077150
8.62782 6.65659 16.34043 -2.944966 0.822204 -1.840290
5.69607 7.36009 15.60837 -2.101128 -3.080670 2.239843
6.71033 2.66721 5.42822 4.260566 -2.617084 -1.737672
5.95513 1.15558 3.01121 3.043512 -6.371837 -0.750733
8.21624 12.02466 7.52106 1.081149 3.282347 -0.807632
5.12528 13.11492 7.61335 1.543902 0.605223 -2.602949
9.08505 14.32797 13.26522 4.331247 1.387674 -1.137595
7.57188 14.23457 9.60913 -3.136654 1.661135 -1.719091
10.64606 0.23904 13.46179 -4.026765 0.184101 0.020461
10.75547 15.37479 10.79293 1.590724 1.728830 3.098835
7.80093 16.73375 11.66732 0.797325 -3.544312 -1.241947
9.77226 12.43062 15.47023 -2.065624 2.124132 -3.017943
14.91326 2.59420 5.48896 3.798042 0.314193 -0.266093
13.57705 3.44004 0.49693 -3.138109 -0.813462 1.856834
16.95321 5.11013 5.28475 -3.626305 -0.020061 -0.959469
0.10589 2.79604 3.13883 -0.203429 3.902038 -0.013751
14.55304 4.96244 3.27898 -0.710466 -4.009383 -1.051439
14.97023 0.54323 8.06874 -0.812732 3.726609 -1.419078
13.04287 0.66307 10.66467 0.503898 -2.355160 -2.965510
14.62119 2.52252 13.26501 2.066468 1.722647 2.954536
13.77759 3.38799 9.23663 -2.186670 -1.822279 2.378552
14.32658 5.37123 14.80626 3.291373 0.843702 -1.157582
14.17140 5.35218 11.70649 -1.136304 -4.222397 1.338426
13.59893 0.73868 15.68657 1.431232 3.929716 0.047784
10.82568 2.62703 15.86055 0.697314 -3.232964 -1.178584
12.24294 6.00304 1.66282 4.150134 -0.861134 0.514430
16.88541 8.34347 5.74025 -4.037480 0.339988 -1.712577
14.02506 8.51969 2.48142 -3.269080 -2.536543 0.607444
16.58630 11.57194 5.45184 -3.716857 -0.980041 1.447652
16.25755 9.74107 3.09038 2.535882 1.888098 3.242559
13.95750 9.60794 5.33362 1.521962 -1.438848 -3.243550
10.73385 7.61734 8.16419 -0.463180 -3.552216 -3.678238
11.62390 5.77615 9.82061 3.130170 -2.682929 -0.020200
15.02228 8.54069 15.24374 4.069360 -1.120442 -1.501971
12.60514 9.01809 8.59000 -0.823235 0.890184 3.128697
16.92635 11.19866 15.33996 -3.835680 0.301522 -2.410415
0.84479 8.80247 13.65532 -2.190149 3.272269 -1.354454
15.21124 6.41598 0.51995 -2.736318 2.506255 -2.274991
14.83878 14.34152 5.32047 3.526089 -0.593196 0.617416
13.96665 15.20302 16.91898 -1.529034 -2.759917 1.288246
16.95609 0.05538 5.49098 -3.509759 0.032210 0.081052
0.48641 14.73922 3.40511 -0.416397 4.106805 -0.511617
14.99973 16.35979 2.83970 0.300603 -3.467437 1.012068
14.04670 11.93295 7.52304 0.576506 3.682640 0.090894
11.17300 13.54980 7.62135 0.745685 -3.935383 0.221175
11.95101 11.85533 10.15060 2.151605 -1.215283 -3.095330
16.20262 13.57831 13.32794 -1.773891 2.197752 2.836429
13.63500 14.61709 9.42262 -3.524310 -1.050926 1.185742
16.27268 16.78551 14.08717 -3.391386 0.457402 -1.004097
16.34909 15.64681 11.05669 1.875013 0.695633 3.562491
13.54016 15.31978 12.64132 2.480500 0.954601 -3.217209
14.17165 12.39010 15.48112 1.831442 3.637206 -0.006797
12.03133 14.28457 14.40016 -1.330799 -3.102014 2.025418
2.77846 4.86832 2.92131 -0.180279 -2.599421 0.377919
0.64712 12.32738 1.86322 0.551518 0.710819 -0.169071
5.25507 2.11904 15.97933 0.383859 -2.315897 -0.318295
6.02027 3.95031 7.17306 -2.781904 5.286100 -0.410026
0.60720 11.31089 11.92918 3.762874 0.257395 -0.562072
4.67388 13.56002 16.06717 -0.112695 -0.182784 0.035128
2.13679 15.33575 9.62155 -1.732517 5.251766 1.191456
8.74710 10.80027 4.57808 0.770276 -3.626306 1.131328
8.65260 2.41760 3.14890 -0.727708 -3.096718 -0.235605
7.56145 14.93354 6.49993 1.771086 -2.107976 0.896879
11.91041 0.96101 1.27521 1.135002 0.005898 -0.602506
12.56275 6.83467 4.66207 -8.637890 5.271913 -2.973231
13.56228 7.36850 10.09363 0.997207 -1.070785 -0.664999
13.63961 9.58281 11.43141 -3.273021 0.844498 0.345149
2.01903 3.93530 15.49576 -0.703168 0.968625 0.213393
0.80931 8.56613 10.60710 0.874832 -0.087945 1.238729
8.30024 4.36746 7.21983 2.952250 -3.290492 -1.269940
6.30797 10.14080 16.65748 -2.527246 -3.564480 -1.216036
8.18227 16.17827 2.73229 -0.191193 -1.094315 -3.151258
7.96878 0.00275 4.90453 -1.047016 2.069021 1.888560
4.05906 7.05643 9.69630 -1.718208 -0.188176 -0.222652
1.30147 3.16592 11.80414 2.042715 -0.994439 -0.838280
7.42272 6.80521 13.34781 1.814685 0.118911 1.211207
4.86584 9.23868 5.08237 -1.406371 -0.156986 1.035344
2.03042 9.37132 1.27075 -1.692504 -1.670502 0.531321
15.50888 6.31382 7.96753 0.284972 -0.851551 0.443791
1.59242 7.89384 7.67029 -0.892455 -1.221911 -0.313143
1.01939 10.76921 8.69676 -0.713763 0.837119 -0.874726
2.84288 13.68853 9.03225 2.874632 -6.785931 -3.156711
7.43305 10.75293 2.64648 -1.661856 -1.494513 -2.930995
7.04468 11.96841 0.19095 2.483303 5.277564 2.094555
9.76743 12.84047 4.73422 4.294810 5.920295 0.677613
8.09535 15.12618 16.16757 1.391039 -0.923597 0.599950
15.14290 13.10803 2.19239 0.602316 0.582410 -0.947821
5.33102 9.80873 9.85087 -0.275531 1.050271 0.723012
7.00925 12.79214 13.81835 -0.800186 -2.050750 -0.258062
12.11954 14.73036 2.60975 -0.638219 2.181897 0.780189
11.72534 1.30333 7.69662 0.753111 0.088804 -1.257256
0.10097 4.74380 13.15697 -3.115436 1.651285 1.738961
14.17598 6.67806 4.84218 13.650972 -0.694044 1.493343
15.29902 10.50433 12.57991 -0.119675 0.811063 4.457222
12.78529 8.35780 16.47331 0.693591 0.567020 -0.017453
11.62249 12.89818 0.35553 0.233000 0.221321 0.537488
3.28336 5.43015 2.15151 0.561762 0.185192 -0.666755
1.69402 12.45847 2.11875 1.569043 -0.602030 -0.244403
4.61905 2.41265 16.82847 -0.051466 -0.181304 0.047398
2.22409 5.59342 3.50069 -0.443450 0.254497 0.612429
0.24347 11.66966 1.10808 0.167525 -1.223935 -1.309960
5.57608 3.01696 15.46277 0.165628 0.296008 -0.275077
6.09970 8.98262 4.66580 0.508342 0.295450 -0.647824
2.28202 10.09567 0.17633 -0.258656 0.882714 -0.092984
15.01536 7.45977 8.51818 0.506606 0.197328 -0.866454
2.43847 8.88688 7.40530 0.878678 -0.128809 0.068494
2.01376 10.46510 9.57514 0.337652 1.011573 -0.531168
3.97956 12.97837 9.14150 0.976153 -1.582377 -0.645086
6.92765 11.99360 2.88029 -0.485936 -0.272487 0.076197
7.27724 12.53751 1.35359 1.150515 2.614426 0.443963
8.50999 13.23672 4.53560 -0.288875 -0.043977 0.334491
6.99096 15.70699 15.68674 -0.361762 -0.816038 -0.441807
14.43146 12.31346 2.96218 -1.192616 -0.030598 0.587782
5.89616 10.04013 8.65554 0.899162 -0.130527 -0.001541
6.89099 13.94174 13.15964 0.292834 0.709802 0.373265
11.94443 13.48691 3.05317 0.651994 -0.428452 -0.048547
10.64550 1.04746 8.43417 -0.018967 -0.106901 0.915235
0.34829 5.84090 12.43210 -0.559736 0.403320 -0.235156
13.52666 5.52822 5.10779 3.827345 -2.650148 2.046585
16.00452 10.25820 11.49606 0.591826 -0.597112 0.065470
11.48930 8.11527 16.36542 -0.892201 -0.669785 0.595724
11.72458 11.56388 0.28311 0.404065 -0.356260 -0.758610
6.97784 4.06530 6.73983 -2.153568 0.273272 -0.727140
6.05621 3.77753 8.24560 1.029697 2.354197 0.857095
5.54992 3.09504 6.67275 -0.006559 1.959881 -2.676650
16.95384 11.45142 12.73937 -0.022668 1.050562 0.909621
1.38420 12.07446 11.97745 0.419964 0.348882 -0.068487
0.07471 11.41282 11.00402 -0.188351 0.425498 -0.688544
5.73308 13.51100 15.74921 -0.880856 0.268679 0.031353
4.30907 14.59680 16.01944 -0.116012 -0.109605 -0.125441
4.61044 13.21795 0.10839 -0.078509 0.061427 0.011850
1.48486 14.58453 9.19250 -2.554583 1.325266 0.542858
2.51323 16.00126 8.83420 0.032521 0.283146 -0.006357
2.98275 14.87400 10.13492 0.235695 1.999288 2.178790
7.85624 10.27915 4.26409 -0.217536 -1.134265 1.365253
8.48039 11.47863 5.35022 -1.221062 -0.739073 0.908175
9.16426 11.38934 3.74619 -0.356435 -1.571903 -0.090032
9.56541 2.40015 3.75234 -0.027459 -0.783571 -0.983738
8.81303 1.86553 2.21509 0.744621 -0.062959 0.614664
8.40228 3.45636 2.98004 0.886856 0.110661 0.164259
6.93028 15.51130 7.13747 -1.393147 0.622445 1.380925
7.34975 14.08671 5.83969 -0.487506 -0.765562 -0.003068
6.96238 15.45433 5.74838 -0.427273 0.471238 -0.545809
12.60819 1.13210 2.11567 -0.166068 -0.041356 -0.212623
10.92615 1.29276 1.53026 -0.798264 0.285860 0.285678
11.90004 16.89922 1.02528 -0.079269 -0.228982 -0.157492
13.04593 6.08974 3.99204 -3.695084 -0.296299 -2.471579
12.92524 6.74242 5.69932 -3.427788 0.758031 1.862103
11.47783 6.69366 4.66730 -0.981516 -0.603557 0.220484
14.08372 8.29152 9.96030 0.645304 0.007310 -0.641150
12.92969 7.42986 10.97733 -0.506712 -0.492539 -0.379459
14.25565 6.55825 10.20416 0.544368 -0.589728 0.337610
13.42723 10.09252 12.40372 -1.173806 -0.444761 -1.099814
13.79387 8.54584 11.61405 0.252561 -0.086355 0.970678
14.52670 9.99554 10.99857 -0.657342 0.027255 -1.695117
2.25526 4.20476 14.46068 -0.543264 -0.271437 0.374120
2.90053 3.57974 16.01188 0.026924 -0.028926 0.060755
1.25852 3.17524 15.51448 -0.822565 -0.110429 -0.176303
1.36004 7.62178 10.56600 -0.282384 -0.171904 0.155824
16.74177 8.36656 10.69423 -0.280747 -0.154822 0.020831
1.01332 9.08232 9.66184 -0.373661 -0.832954 0.493137
7.87974 5.14527 6.53319 -0.643619 -1.601378 -3.769529
7.71033 4.30298 8.14748 -0.586654 -3.080557 1.067624
9.39673 4.56387 7.41649 2.321120 -3.356277 -1.488896
5.67960 11.04773 16.42395 -0.326544 -2.198119 -0.588188
7.35647 10.35292 16.46007 0.264135 -1.696747 -0.657483
5.96535 9.32100 16.03800 -0.257728 -0.596176 -0.454553
8.72256 15.96896 1.80732 -0.007660 -0.249985 -0.452748
8.65797 0.01758 3.21665 0.262529 -0.257941 -1.088366
8.23071 15.30843 3.37790 0.459620 -0.404279 -0.253632
9.02148 16.92400 4.68604 0.486174 -0.243900 0.750417
7.42330 16.14603 4.49738 0.070346 0.601921 0.687830
7.82445 0.05725 5.97487 0.137003 0.248109 0.344890
4.82946 6.31566 9.81483 -0.036668 -0.298878 0.402871
4.46218 7.90518 9.14747 -0.343525 -0.160054 0.096928
3.67885 7.35424 10.67895 0.040331 0.122882 0.059344
1.42734 2.09159 11.65814 0.365483 0.090756 -0.068973
1.58646 3.38034 12.84706 0.324415 -0.507267 -0.653106
0.26764 3.44082 11.62316 0.211272 -0.595970 -0.644105
6.56159 6.89816 14.02660 0.655342 -0.041907 -0.384723
7.41560 7.55246 12.54271 0.938976 -0.700453 0.558708
7.42981 5.84688 12.88889 0.156159 -0.927913 -0.226434
-----------------------------------------------------------------------------------
total drift: 0.038939 0.029239 -0.065686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1799.9870392642 eV
energy without entropy= -1799.9331524641 energy(sigma->0) = -1799.96907700
d Force = 0.3608425E-01[ 0.360E-01, 0.361E-01] d Energy = 0.3609115E-01-0.690E-05
d Force =-0.4435232E-01[-0.445E-01,-0.443E-01] d Ewald =-0.4435151E-01-0.815E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.38E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 102 -------------------------------------------
--------------------------------------------
Iteration 102( 1) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 102( 2) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 102( 3) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 102( 4) number of electron 1312.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.5509030 -504.1219652 -539.7370114 -5.6345675 -3.6023104 39.3215442
in kB -172.6917264 -164.3991012 -176.0135159 -1.8374875 -1.1747486 12.8231400
external PRESSURE = -171.0347812 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.10 kB
total pressure = -167.94 kB
Total+kin. -169.495 -161.314 -173.010 -2.103 -0.944 12.814
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12404 1.34205 16.78474 0.191306 -0.691825 0.036466
4.13800 1.63344 6.54867 -2.277213 -0.950565 -1.463545
1.37974 3.74816 1.97390 -1.212536 -0.292421 -0.730511
4.15870 4.05755 4.13701 0.840536 0.483229 1.265209
1.77552 1.76773 8.61594 -0.003894 0.960751 0.075294
4.09078 1.03187 14.66348 -0.965167 -0.754909 -1.354392
2.40359 4.13088 10.64693 0.716903 0.868189 -1.571329
4.57979 3.98401 13.03439 0.262199 -0.080255 -0.441176
1.39609 5.47998 16.38573 -1.161432 1.118333 0.759428
4.99577 5.44574 6.84469 -2.440297 1.337495 -1.067721
0.97933 10.59766 2.66092 -0.659984 -0.139035 2.190771
3.99423 10.73339 3.83831 -1.127331 1.024833 -1.786233
2.63066 6.34652 8.69326 0.753883 -2.321127 -0.135050
3.99831 6.59583 15.27507 -0.749866 0.387500 0.539008
1.39988 9.61968 12.04566 1.115102 -0.685170 1.713729
4.21276 9.19423 13.33935 -0.227411 0.324831 -0.554174
1.24327 13.26361 0.27426 -0.173946 1.167576 -0.987965
4.00873 13.25912 5.88351 -1.360842 -0.479850 -0.236395
1.52712 15.85464 2.12646 -0.334309 0.235064 -0.127773
4.10512 16.17454 4.30092 -0.349733 0.052103 -0.372279
1.48768 12.63324 7.77652 -0.663445 -0.319317 -3.328015
3.63072 12.44629 15.00135 -1.514182 -0.773989 -1.332859
1.20491 16.34079 10.87242 -2.711750 2.440806 2.576607
3.83649 15.29422 12.83320 -0.681805 -0.103755 0.265616
6.87938 1.21210 16.74674 0.815878 -0.840825 0.204899
8.16561 2.78674 6.40765 1.696798 -4.936058 -1.611070
7.01190 3.81266 2.00468 -0.742942 0.381877 -1.082428
10.05903 4.15637 4.24791 0.556342 -0.120243 -0.432874
6.65076 1.48759 8.77280 0.998198 -1.264406 1.415099
9.64385 1.55889 14.56477 0.089099 0.140966 -0.407914
7.19004 3.98477 11.03392 0.130283 -0.613124 0.460621
9.97683 4.17282 12.52901 0.314668 0.331291 0.178600
6.73050 6.66254 0.02240 0.720641 -0.247571 0.587479
9.77679 6.67310 6.79576 1.977943 2.994602 -0.289345
6.05883 9.65015 1.45542 -2.247379 -1.622893 0.404788
10.02248 9.58438 5.20654 0.953920 -0.440422 0.535607
7.09487 6.38515 8.92462 -1.911083 1.665327 1.500694
8.99044 7.03144 14.35556 1.994289 -0.043478 0.725227
6.78080 9.00772 11.19327 2.214270 0.080752 0.581077
9.73962 10.00169 12.45695 0.166380 -0.307792 -0.559152
8.04813 13.04912 15.66635 2.378402 0.936495 -0.768801
10.01623 12.21522 6.76106 0.490196 -0.222264 2.962240
6.37904 16.55796 2.34528 -1.622956 0.372371 -1.297803
7.28041 1.58518 4.11662 -2.008386 0.095542 0.072284
7.09589 13.61620 7.76500 0.346458 -1.844134 1.866054
10.46369 13.17018 13.94126 0.138789 -0.212960 0.206440
6.57717 15.69325 10.38960 0.706386 -0.877614 -0.532688
9.59458 15.92156 12.30589 0.396138 -0.357531 0.002495
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-----------------------------------------------------------------------------------
total drift: 0.039343 0.025991 -0.064370
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.0234590259 eV
energy without entropy= -1799.9692062463 energy(sigma->0) = -1800.00537477
d Force = 0.3642373E-01[ 0.364E-01, 0.365E-01] d Energy = 0.3641976E-01 0.397E-05
d Force =-0.4368451E-01[-0.438E-01,-0.436E-01] d Ewald =-0.4368485E-01 0.334E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.38E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 103 -------------------------------------------
--------------------------------------------
Iteration 103( 1) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 103( 2) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 103( 3) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 103( 4) number of electron 1312.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.5821127 -504.1427852 -539.7887038 -5.6255459 -3.6066901 39.2816245
in kB -172.7019042 -164.4058908 -176.0303734 -1.8345455 -1.1761769 12.8101218
external PRESSURE = -171.0460561 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.10 kB
total pressure = -167.94 kB
Total+kin. -169.498 -161.310 -173.021 -2.102 -0.944 12.802
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12405 1.34198 16.78476 0.191190 -0.690613 0.036058
4.13796 1.63343 6.54869 -2.275138 -0.949741 -1.462586
1.37971 3.74813 1.97390 -1.212003 -0.292455 -0.730168
4.15868 4.05756 4.13697 0.841574 0.483171 1.265703
1.77552 1.76773 8.61599 -0.004511 0.960203 0.075659
4.09073 1.03186 14.66349 -0.964764 -0.754985 -1.353925
2.40359 4.13084 10.64693 0.717832 0.869697 -1.572581
4.57973 3.98402 13.03434 0.262928 -0.080178 -0.440487
1.39611 5.47997 16.38578 -1.161722 1.117813 0.758369
4.99579 5.44572 6.84465 -2.441170 1.339319 -1.068290
0.97932 10.59768 2.66092 -0.659392 -0.138808 2.191745
3.99425 10.73340 3.83832 -1.127934 1.024865 -1.786918
2.63068 6.34657 8.69326 0.753682 -2.322765 -0.134997
3.99833 6.59585 15.27506 -0.750079 0.386312 0.538736
1.39982 9.61965 12.04563 1.116203 -0.684724 1.714325
4.21277 9.19420 13.33938 -0.227747 0.325022 -0.555616
1.24324 13.26360 0.27424 -0.173018 1.167144 -0.986816
4.00876 13.25911 5.88348 -1.360988 -0.480116 -0.236187
1.52709 15.85463 2.12644 -0.332875 0.235284 -0.128137
4.10505 16.17452 4.30091 -0.348962 0.052058 -0.372502
1.48770 12.63324 7.77648 -0.661043 -0.319104 -3.326333
3.63077 12.44632 15.00136 -1.515456 -0.774962 -1.333843
1.20494 16.34078 10.87241 -2.712301 2.441762 2.574687
3.83643 15.29427 12.83323 -0.681436 -0.103793 0.265413
6.87933 1.21211 16.74675 0.816388 -0.841021 0.204541
8.16561 2.78672 6.40761 1.697433 -4.935032 -1.608584
7.01190 3.81263 2.00465 -0.740994 0.380819 -1.081512
10.05899 4.15638 4.24789 0.556550 -0.120048 -0.432593
6.65071 1.48758 8.77285 0.997950 -1.263164 1.413382
9.64381 1.55893 14.56477 0.088384 0.140492 -0.407760
7.19003 3.98478 11.03393 0.130252 -0.613535 0.460658
9.97687 4.17282 12.52900 0.314585 0.331595 0.178798
6.73050 6.66255 0.02240 0.721261 -0.247202 0.587993
9.77679 6.67314 6.79575 1.974842 2.992918 -0.288796
6.05881 9.65013 1.45545 -2.246332 -1.622046 0.404453
10.02246 9.58437 5.20659 0.954670 -0.440409 0.534974
7.09488 6.38516 8.92469 -1.910194 1.663079 1.498327
8.99039 7.03142 14.35559 1.994804 -0.044469 0.726057
6.78081 9.00770 11.19325 2.213436 0.080852 0.581632
9.73965 10.00165 12.45690 0.165360 -0.309128 -0.559204
8.04813 13.04911 15.66640 2.376379 0.938207 -0.768160
10.01622 12.21524 6.76115 0.489594 -0.222975 2.960520
6.37902 16.55796 2.34529 -1.622918 0.372821 -1.298182
7.28043 1.58520 4.11663 -2.008193 0.094012 0.071938
7.09587 13.61613 7.76501 0.346410 -1.843686 1.865120
10.46372 13.17022 13.94121 0.135682 -0.213619 0.204528
6.57720 15.69329 10.38960 0.706772 -0.877897 -0.532161
9.59455 15.92152 12.30591 0.396711 -0.356052 0.001495
12.48521 1.94903 16.78302 0.815324 1.020158 -1.357402
16.02386 1.43879 6.61778 0.304580 -0.077284 0.286103
12.97355 4.37052 2.17273 -0.665775 -0.477562 -1.642435
15.86370 3.83987 4.27271 1.260699 -0.258378 0.294052
13.43793 1.47219 8.95154 1.405149 0.185446 2.370338
15.24576 1.38190 14.76203 -0.682020 -0.574223 0.052416
12.79708 4.42208 10.67433 -0.623111 0.461429 -0.226370
14.98687 4.45816 13.25760 -2.421066 0.699203 0.189406
13.58764 7.26096 1.11473 0.688349 -0.908384 1.188345
15.95480 6.64758 5.90648 4.243502 0.601711 0.231463
12.95582 8.57739 4.05615 0.127493 4.301927 -2.325566
15.87302 9.80437 4.92779 0.661054 -0.344348 -0.940973
12.47222 7.05322 8.59820 -4.089250 2.333371 2.398262
15.51079 6.68280 15.65381 -0.386847 -0.354543 0.169048
12.18871 9.87483 10.27058 -2.343153 0.383615 -2.892352
16.31202 9.70953 14.27109 2.226259 -1.334577 2.316899
13.00903 13.74267 15.99212 1.331398 0.144789 -1.275045
15.55907 12.87138 6.47676 0.190282 0.608412 -0.069383
14.09984 14.92540 1.84262 0.342607 0.833329 -0.623798
16.05153 15.64092 4.31476 0.054047 -0.255312 -1.075279
12.71464 12.95788 8.67196 -0.751280 0.013617 0.401688
15.96192 12.85910 15.13269 0.212548 -0.353483 0.231041
12.74215 15.72442 10.85452 0.386639 0.531199 0.230470
15.55633 15.38883 12.82122 0.340255 -0.094019 -0.977268
0.33746 16.97267 1.02363 3.870225 0.445309 -0.137887
3.19311 2.99873 5.51007 3.804360 -1.095808 -0.591187
2.26435 2.50904 0.79898 -4.054637 -0.366217 0.848234
4.97414 5.58117 4.98509 -1.457936 -2.706353 2.015316
5.56530 2.98151 3.19393 -1.219943 7.185895 -0.500032
2.81716 0.57625 7.54431 0.188298 4.121717 0.350145
0.40338 2.60026 7.47338 0.044482 -3.902826 0.569692
0.91969 1.10295 10.22148 2.050923 -2.522039 -2.779608
3.98510 2.09307 12.97793 1.344261 1.944693 3.169305
3.04301 3.05559 9.23530 -3.843013 -0.946802 1.408905
4.06593 4.68410 14.77921 3.091339 3.340771 -3.363056
6.49660 4.10849 12.84542 -2.874978 -0.746476 -3.223177
3.80771 4.98151 11.62559 -0.755838 -3.919758 1.414700
2.18843 0.49795 15.28773 1.351663 2.521875 1.927716
16.53706 2.37359 15.99220 0.201435 -3.969000 -0.847950
0.42082 4.96769 0.90869 3.899913 -1.194684 -0.711643
4.81994 12.46950 4.30200 -3.016577 -1.148262 2.255710
4.24931 10.17095 1.98762 3.637951 0.766548 2.685138
2.09104 10.81416 4.20922 1.888975 -0.926873 -3.856364
3.25147 5.10778 7.45303 2.520108 3.290963 0.846933
1.46317 5.48611 9.85589 3.730310 -1.035831 -0.729279
3.09875 7.77917 14.06689 4.664989 -0.000230 1.150850
4.72169 10.71034 14.65412 -3.478833 -0.064393 -2.352193
5.84002 8.26265 12.69930 -3.392981 4.788102 -1.965271
3.28445 9.88903 11.90731 -1.487349 -2.112542 3.573430
2.91045 6.55349 16.80290 -0.206207 -1.701848 -3.846298
0.31262 6.41694 15.15959 -1.774725 -0.548278 4.531413
3.33676 15.05578 5.61005 3.130939 -1.126079 -2.309114
2.44888 14.65246 0.89802 -3.905518 -0.222787 1.293976
5.14139 0.53587 5.29152 -4.356667 -0.991571 1.265818
5.27909 15.27906 3.15256 -0.459469 3.844289 1.075247
2.75306 0.01703 3.15824 0.386737 -3.863769 0.279098
2.36216 12.28199 6.13176 1.981026 2.994311 2.793618
16.84126 13.64929 7.62881 1.058231 -3.322113 -1.822689
3.09634 13.44884 13.37562 2.176248 1.402767 1.668863
4.92208 16.27827 14.17792 -3.714054 1.318650 -1.787939
4.86026 14.87208 11.13964 0.985682 2.167517 1.780433
2.21473 16.42438 12.54176 1.342978 -2.325183 -2.573862
2.05559 11.95422 16.04095 2.225169 3.626831 0.389193
16.70313 14.04021 16.42638 1.620356 -3.943231 -1.218485
6.17144 16.62989 0.52246 1.183074 3.164944 1.973574
9.56567 2.59745 5.25909 -0.738986 2.932979 4.346295
7.90457 2.31231 1.09753 -5.082980 0.383996 -4.268583
10.91063 5.49894 5.58035 -3.834094 -0.973213 0.428505
11.54436 3.33320 3.09686 0.821346 3.604102 0.253160
8.43320 4.95507 3.12180 0.238390 0.169541 0.273864
8.18404 1.43326 7.69080 -3.159668 2.429441 0.085535
5.29525 2.54793 7.90793 -2.152406 -10.123479 3.074554
5.98239 16.76076 8.91057 2.392176 1.376564 2.484332
8.83134 2.86893 13.42655 4.031879 -0.026002 0.462865
7.18082 2.09271 10.55966 -1.148824 2.863768 -2.600783
10.41312 5.74965 13.71943 -2.986178 -0.739833 -1.075613
11.67083 3.31755 11.87510 -1.211242 3.757461 -0.897569
8.97411 4.70839 11.01883 -2.117205 -2.601555 2.869960
8.15471 0.52000 15.38290 0.558287 3.922278 0.886573
6.13603 4.84132 0.50487 2.489649 2.209135 1.330120
8.95837 7.96589 5.66814 3.754033 0.321177 1.366187
6.46171 7.75637 1.65147 -0.213014 1.222627 -3.392611
10.80282 10.47169 6.67439 -2.681178 1.678748 -2.213967
11.26677 9.37710 3.69129 1.124118 -1.135337 3.818915
8.48223 5.58363 7.81600 1.783680 15.169218 7.633244
5.79248 7.00896 7.72034 1.598673 -3.627048 0.035464
6.14388 4.99836 9.86923 4.212421 -0.079827 1.203482
9.69471 8.95125 14.20885 -0.922883 -1.377619 -2.560983
7.89428 7.69890 10.21327 -3.545380 -0.172479 -0.669010
10.88958 11.70077 12.64659 -2.834944 -0.316068 2.356163
10.59936 9.00757 11.05356 0.992858 3.910609 1.717237
7.91901 10.46451 11.86295 1.474789 -3.939951 -0.077103
8.62790 6.65654 16.34034 -2.945917 0.821831 -1.841921
5.69607 7.36002 15.60829 -2.102129 -3.080107 2.239935
6.71044 2.66724 5.42828 4.258682 -2.618032 -1.740232
5.95525 1.15538 3.01109 3.042440 -6.365514 -0.749086
8.21634 12.02450 7.52096 1.081126 3.282536 -0.806121
5.12524 13.11493 7.61332 1.545353 0.604605 -2.603434
9.08507 14.32816 13.26522 4.331843 1.385596 -1.136715
7.57188 14.23451 9.60932 -3.136808 1.661692 -1.719358
10.64605 0.23908 13.46172 -4.026700 0.183609 0.021084
10.75550 15.37468 10.79311 1.590024 1.728591 3.098870
7.80089 16.73368 11.66732 0.797076 -3.544238 -1.241917
9.77214 12.43070 15.47011 -2.061583 2.124351 -3.017799
14.91340 2.59413 5.48893 3.797244 0.313598 -0.266197
13.57700 3.43993 0.49685 -3.138673 -0.814989 1.856489
16.95320 5.11005 5.28480 -3.628263 -0.016229 -0.959508
0.10607 2.79594 3.13898 -0.203961 3.902205 -0.015064
14.55304 4.96226 3.27893 -0.710028 -4.008606 -1.049767
14.97022 0.54314 8.06863 -0.812298 3.726781 -1.419457
13.04284 0.66301 10.66461 0.504095 -2.355231 -2.965617
14.62123 2.52256 13.26522 2.065890 1.721523 2.953752
13.77744 3.38806 9.23649 -2.185544 -1.822213 2.378818
14.32670 5.37122 14.80634 3.290799 0.843346 -1.158796
14.17146 5.35223 11.70646 -1.136530 -4.222795 1.338897
13.59876 0.73887 15.68657 1.430620 3.927864 0.048688
10.82572 2.62698 15.86065 0.698344 -3.233062 -1.177487
12.24292 6.00309 1.66290 4.151536 -0.863738 0.514340
16.88535 8.34336 5.74027 -4.036339 0.339476 -1.712792
14.02496 8.51987 2.48148 -3.267237 -2.537082 0.608120
16.58619 11.57208 5.45183 -3.716423 -0.980213 1.447614
16.25748 9.74109 3.09048 2.536079 1.887746 3.242671
13.95755 9.60782 5.33365 1.522910 -1.439694 -3.242735
10.73378 7.61730 8.16421 -0.465305 -3.551513 -3.677567
11.62392 5.77604 9.82061 3.129938 -2.682635 -0.018831
15.02240 8.54072 15.24376 4.069712 -1.120044 -1.502816
12.60514 9.01810 8.58997 -0.822963 0.888504 3.129101
16.92627 11.19869 15.33999 -3.836420 0.302949 -2.410543
0.84484 8.80246 13.65526 -2.190277 3.272602 -1.354389
15.21113 6.41600 0.51985 -2.734416 2.505683 -2.273815
14.83880 14.34146 5.32047 3.525330 -0.591342 0.615291
13.96662 15.20296 16.91920 -1.530402 -2.759997 1.289071
16.95606 0.05541 5.49098 -3.510958 0.031409 0.080074
0.48640 14.73936 3.40519 -0.418744 4.106311 -0.511245
14.99979 16.35963 2.83963 0.296031 -3.467986 1.010499
14.04659 11.93305 7.52308 0.576229 3.681961 0.090495
11.17300 13.54975 7.62130 0.745272 -3.935067 0.221535
11.95117 11.85540 10.15069 2.150391 -1.215961 -3.095404
16.20264 13.57841 13.32802 -1.775262 2.196776 2.837364
13.63488 14.61706 9.42255 -3.524181 -1.051051 1.186116
16.27256 16.78557 14.08704 -3.391542 0.456885 -1.002943
16.34904 15.64696 11.05667 1.874585 0.694514 3.564239
13.54015 15.31990 12.64120 2.480597 0.953671 -3.216192
14.17163 12.39013 15.48116 1.827722 3.639130 -0.005285
12.03126 14.28455 14.40016 -1.328942 -3.103193 2.028990
2.77857 4.86827 2.92136 -0.183035 -2.601486 0.376536
0.64735 12.32743 1.86322 0.549744 0.709636 -0.169647
5.25511 2.11896 15.97934 0.377876 -2.315302 -0.312018
6.02032 3.95062 7.17294 -2.790090 5.276662 -0.411538
0.60735 11.31092 11.92918 3.780495 0.254304 -0.574028
4.67378 13.56000 16.06699 -0.104865 -0.175235 0.040063
2.13676 15.33589 9.62159 -1.723632 5.254544 1.194513
8.74718 10.80010 4.57818 0.774734 -3.632545 1.115350
8.65267 2.41746 3.14876 -0.722092 -3.098824 -0.234967
7.56147 14.93345 6.49989 1.772114 -2.114509 0.882696
11.91049 0.96103 1.27519 1.151088 0.000854 -0.599815
12.56248 6.83455 4.66197 -8.600518 5.261876 -2.968274
13.56231 7.36846 10.09374 0.978436 -1.075035 -0.664138
13.63958 9.58275 11.43135 -3.284033 0.859490 0.360107
2.01902 3.93525 15.49561 -0.703510 0.977744 0.213393
0.80921 8.56614 10.60717 0.877959 -0.091554 1.231692
8.30036 4.36743 7.21984 2.961828 -3.268231 -1.265132
6.30801 10.14065 16.65745 -2.537484 -3.550503 -1.216580
8.18227 16.17841 2.73228 -0.190361 -1.097768 -3.156380
7.96878 0.00252 4.90469 -1.057139 2.072373 1.880709
4.05915 7.05635 9.69641 -1.726479 -0.182361 -0.224226
1.30165 3.16602 11.80401 2.046199 -0.999971 -0.829049
7.42259 6.80508 13.34786 1.813562 0.139231 1.216325
4.86596 9.23869 5.08226 -1.412955 -0.156111 1.038384
2.03049 9.37126 1.27090 -1.693288 -1.669058 0.530178
15.50883 6.31375 7.96756 0.282642 -0.841440 0.447775
1.59242 7.89384 7.67027 -0.892746 -1.223065 -0.312674
1.01934 10.76917 8.69671 -0.705117 0.836022 -0.867494
2.84300 13.68850 9.03220 2.881621 -6.786532 -3.151135
7.43306 10.75298 2.64649 -1.666004 -1.484483 -2.926929
7.04469 11.96846 0.19091 2.479296 5.268205 2.084020
9.76746 12.84047 4.73428 4.297109 5.920586 0.678743
8.09532 15.12626 16.16757 1.392193 -0.924735 0.599210
15.14285 13.10802 2.19223 0.608187 0.589666 -0.955257
5.33091 9.80870 9.85092 -0.273856 1.050073 0.720520
7.00934 12.79209 13.81842 -0.798702 -2.056338 -0.256429
12.11948 14.73039 2.60967 -0.639160 2.181567 0.778817
11.72534 1.30344 7.69660 0.754041 0.089794 -1.259158
0.10095 4.74390 13.15702 -3.114673 1.649113 1.736980
14.17609 6.67803 4.84222 13.615632 -0.700619 1.485335
15.29914 10.50434 12.57995 -0.127878 0.814383 4.463115
12.78532 8.35772 16.47333 0.702267 0.569641 -0.017464
11.62259 12.89822 0.35550 0.230613 0.219407 0.537597
3.28281 5.43049 2.15153 0.565005 0.185933 -0.669092
1.69433 12.45838 2.11849 1.570093 -0.603191 -0.244450
4.61905 2.41241 16.82883 -0.047407 -0.182470 0.040825
2.22397 5.59321 3.50053 -0.445558 0.256597 0.615954
0.24449 11.66916 1.10807 0.168977 -1.224287 -1.311332
5.57590 3.01685 15.46271 0.166089 0.297921 -0.275090
6.09948 8.98262 4.66552 0.515099 0.294016 -0.650317
2.28160 10.09594 0.17656 -0.258318 0.881519 -0.092954
15.01547 7.46027 8.51842 0.510401 0.187260 -0.870991
2.43852 8.88676 7.40538 0.879666 -0.127133 0.068132
2.01441 10.46537 9.57511 0.328931 1.012389 -0.537500
3.97980 12.97794 9.14115 0.968149 -1.580221 -0.646990
6.92758 11.99412 2.88008 -0.482594 -0.281185 0.074341
7.27717 12.53768 1.35316 1.151799 2.616952 0.450956
8.51011 13.23664 4.53552 -0.290773 -0.043366 0.334137
6.99071 15.70649 15.68670 -0.361933 -0.814416 -0.441598
14.43189 12.31347 2.96177 -1.199452 -0.037703 0.595156
5.89598 10.04020 8.65545 0.898061 -0.130914 0.000670
6.89027 13.94124 13.15942 0.293089 0.714722 0.371090
11.94453 13.48699 3.05301 0.651140 -0.430210 -0.046445
10.64562 1.04683 8.43396 -0.020061 -0.107712 0.915816
0.34768 5.84104 12.43205 -0.559323 0.403284 -0.235103
13.52708 5.52808 5.10829 3.822602 -2.642387 2.042221
16.00456 10.25836 11.49654 0.597120 -0.599634 0.055250
11.48974 8.11475 16.36514 -0.899394 -0.671688 0.594772
11.72505 11.56395 0.28284 0.403863 -0.355090 -0.757250
6.97750 4.06515 6.73930 -2.145661 0.276737 -0.726649
6.05555 3.77806 8.24553 1.028964 2.351093 0.854786
5.54997 3.09547 6.67222 -0.007269 1.962995 -2.667729
16.95499 11.45181 12.73923 -0.041063 1.052555 0.930843
1.38449 12.07440 11.97721 0.420714 0.347669 -0.069138
0.07468 11.41321 11.00447 -0.192412 0.425541 -0.696344
5.73337 13.51114 15.74922 -0.890074 0.269548 0.032935
4.30875 14.59701 16.01997 -0.112971 -0.117287 -0.126454
4.61049 13.21763 0.10825 -0.078413 0.062086 0.008871
1.48484 14.58483 9.19245 -2.552336 1.323628 0.542248
2.51344 16.00171 8.83435 0.029702 0.278083 -0.002202
2.98282 14.87478 10.13563 0.227673 1.996648 2.168263
7.85621 10.27928 4.26456 -0.219122 -1.136799 1.361891
8.48039 11.47823 5.34974 -1.223494 -0.725252 0.923670
9.16438 11.38957 3.74637 -0.358356 -1.576727 -0.087890
9.56546 2.39987 3.75249 -0.029939 -0.785984 -0.984571
8.81310 1.86496 2.21496 0.743228 -0.056831 0.619041
8.40306 3.45659 2.98071 0.880709 0.110513 0.157615
6.93041 15.51104 7.13724 -1.398962 0.627857 1.387514
7.34981 14.08620 5.83986 -0.486363 -0.759915 0.000041
6.96224 15.45432 5.74818 -0.423238 0.465732 -0.540808
12.60863 1.13206 2.11574 -0.172755 -0.042556 -0.218672
10.92658 1.29310 1.52980 -0.809016 0.288414 0.290654
11.90005 16.89920 1.02518 -0.080143 -0.226721 -0.156806
13.04569 6.08929 3.99164 -3.693837 -0.290866 -2.460480
12.92462 6.74293 5.69968 -3.421443 0.753563 1.855243
11.47740 6.69361 4.66760 -0.981818 -0.603387 0.221895
14.08353 8.29110 9.96041 0.652933 0.020902 -0.642118
12.92939 7.42986 10.97726 -0.505125 -0.491146 -0.379666
14.25522 6.55823 10.20441 0.551219 -0.596788 0.337912
13.42672 10.09268 12.40399 -1.168436 -0.449007 -1.109479
13.79438 8.54637 11.61437 0.252678 -0.103375 0.971603
14.52625 9.99552 10.99860 -0.645062 0.034419 -1.699009
2.25508 4.20509 14.46058 -0.541980 -0.272475 0.374703
2.90028 3.57997 16.01203 0.032176 -0.031193 0.061150
1.25867 3.17533 15.51437 -0.827439 -0.115379 -0.176465
1.36024 7.62189 10.56525 -0.284597 -0.170173 0.159850
16.74170 8.36630 10.69401 -0.280302 -0.154679 0.020987
1.01347 9.08210 9.66175 -0.375368 -0.830336 0.495105
7.87925 5.14505 6.53237 -0.633295 -1.607078 -3.752192
7.71004 4.30180 8.14749 -0.575692 -3.069421 1.059287
9.39788 4.56356 7.41596 2.294532 -3.349625 -1.488900
5.67879 11.04764 16.42343 -0.312866 -2.207686 -0.582228
7.35644 10.35275 16.45961 0.261960 -1.695501 -0.656974
5.96509 9.32061 16.03854 -0.257479 -0.597221 -0.456124
8.72269 15.96909 1.80734 -0.008994 -0.250568 -0.453057
8.65837 0.01738 3.21638 0.263435 -0.251681 -1.082209
8.23064 15.30857 3.37772 0.459943 -0.407349 -0.251163
9.02132 16.92387 4.68652 0.493906 -0.245654 0.746719
7.42296 16.14601 4.49732 0.072644 0.603307 0.688638
7.82419 0.05722 5.97480 0.135918 0.247797 0.350885
4.82941 6.31583 9.81489 -0.030362 -0.305848 0.403891
4.46211 7.90478 9.14698 -0.343338 -0.158051 0.099690
3.67867 7.35400 10.67906 0.042221 0.124396 0.057033
1.42725 2.09153 11.65846 0.365042 0.093277 -0.071701
1.58725 3.37984 12.84708 0.319395 -0.503730 -0.657426
0.26797 3.44109 11.62309 0.208236 -0.595123 -0.642781
6.56163 6.89822 14.02711 0.657619 -0.040403 -0.390950
7.41638 7.55186 12.54208 0.934211 -0.700444 0.563220
7.42965 5.84720 12.88912 0.155855 -0.946262 -0.232596
-----------------------------------------------------------------------------------
total drift: 0.036851 0.024374 -0.063704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.0602201767 eV
energy without entropy= -1800.0057631770 energy(sigma->0) = -1800.04206784
d Force = 0.3676347E-01[ 0.367E-01, 0.368E-01] d Energy = 0.3676115E-01 0.232E-05
d Force =-0.4302039E-01[-0.431E-01,-0.429E-01] d Ewald =-0.4302123E-01 0.844E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.39E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 104 -------------------------------------------
--------------------------------------------
Iteration 104( 1) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 104( 2) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 104( 3) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 104( 4) number of electron 1312.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.6117431 -504.1954472 -539.8031603 -5.5972324 -3.6254716 39.2389843
in kB -172.7115670 -164.4230644 -176.0350877 -1.8253122 -1.1823017 12.7962164
external PRESSURE = -171.0565730 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.11 kB
total pressure = -167.95 kB
Total+kin. -169.500 -161.316 -173.020 -2.095 -0.949 12.790
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12406 1.34192 16.78477 0.190977 -0.689346 0.035516
4.13792 1.63343 6.54870 -2.273094 -0.948982 -1.461663
1.37967 3.74810 1.97390 -1.211324 -0.292256 -0.729705
4.15866 4.05756 4.13694 0.842865 0.483005 1.265873
1.77552 1.76774 8.61604 -0.004365 0.959849 0.075039
4.09068 1.03185 14.66350 -0.964232 -0.754973 -1.353467
2.40360 4.13079 10.64692 0.719085 0.871168 -1.573717
4.57967 3.98404 13.03429 0.263662 -0.080057 -0.439838
1.39612 5.47996 16.38582 -1.161610 1.117138 0.757545
4.99582 5.44569 6.84461 -2.442058 1.341374 -1.068823
0.97931 10.59770 2.66092 -0.658556 -0.138718 2.192758
3.99427 10.73342 3.83832 -1.128683 1.024611 -1.787197
2.63070 6.34662 8.69327 0.753830 -2.324176 -0.135067
3.99834 6.59588 15.27506 -0.750587 0.385181 0.538408
1.39977 9.61962 12.04559 1.117506 -0.684118 1.714827
4.21278 9.19416 13.33941 -0.227884 0.325265 -0.557044
1.24321 13.26359 0.27423 -0.172103 1.166597 -0.985825
4.00880 13.25910 5.88346 -1.360844 -0.480179 -0.236672
1.52705 15.85463 2.12641 -0.331556 0.235240 -0.128444
4.10497 16.17449 4.30090 -0.347937 0.051885 -0.372759
1.48773 12.63324 7.77643 -0.664748 -0.318336 -3.326813
3.63082 12.44635 15.00136 -1.516612 -0.776097 -1.334727
1.20496 16.34078 10.87241 -2.714271 2.441935 2.577881
3.83637 15.29433 12.83326 -0.680921 -0.104108 0.265359
6.87927 1.21213 16.74677 0.817318 -0.841320 0.204218
8.16561 2.78669 6.40757 1.698732 -4.933949 -1.606346
7.01190 3.81260 2.00463 -0.739200 0.379808 -1.080631
10.05895 4.15638 4.24787 0.557353 -0.119306 -0.431894
6.65066 1.48757 8.77289 0.997571 -1.261783 1.411733
9.64378 1.55896 14.56476 0.087942 0.140343 -0.407058
7.19003 3.98479 11.03394 0.130211 -0.613760 0.460808
9.97691 4.17281 12.52899 0.314282 0.331681 0.179262
6.73050 6.66255 0.02240 0.720708 -0.247626 0.588385
9.77678 6.67318 6.79574 1.972997 2.990118 -0.288387
6.05879 9.65012 1.45548 -2.246000 -1.620872 0.404044
10.02244 9.58437 5.20665 0.954726 -0.440018 0.535649
7.09488 6.38517 8.92476 -1.909328 1.661129 1.496122
8.99033 7.03141 14.35562 1.995560 -0.045573 0.725742
6.78081 9.00769 11.19324 2.212491 0.081243 0.582100
9.73967 10.00161 12.45685 0.164166 -0.310036 -0.559945
8.04814 13.04910 15.66645 2.374322 0.940248 -0.767794
10.01622 12.21526 6.76125 0.488898 -0.223203 2.959152
6.37900 16.55796 2.34529 -1.622191 0.372935 -1.298469
7.28045 1.58522 4.11664 -2.007339 0.091696 0.071377
7.09584 13.61607 7.76502 0.346969 -1.843926 1.865029
10.46375 13.17026 13.94115 0.132775 -0.214477 0.202441
6.57723 15.69333 10.38959 0.707079 -0.878371 -0.531676
9.59453 15.92149 12.30593 0.397335 -0.354537 0.000958
12.48521 1.94903 16.78299 0.815595 1.021027 -1.358606
16.02390 1.43877 6.61775 0.304343 -0.076912 0.286649
12.97352 4.37050 2.17270 -0.665752 -0.478246 -1.642074
15.86370 3.83986 4.27273 1.262121 -0.256584 0.295030
13.43796 1.47217 8.95151 1.404892 0.185455 2.370716
15.24576 1.38189 14.76199 -0.682169 -0.573045 0.052346
12.79707 4.42213 10.67433 -0.623656 0.461117 -0.226337
14.98686 4.45814 13.25761 -2.421005 0.698809 0.189836
13.58769 7.26098 1.11475 0.688667 -0.909329 1.189812
15.95483 6.64763 5.90651 4.238560 0.597990 0.224161
12.95583 8.57742 4.05622 0.130775 4.293430 -2.321249
15.87307 9.80432 4.92780 0.660160 -0.344679 -0.941438
12.47216 7.05326 8.59818 -4.088206 2.333769 2.399277
15.51082 6.68281 15.65378 -0.386317 -0.355187 0.169043
12.18871 9.87484 10.27056 -2.342373 0.383258 -2.892602
16.31207 9.70952 14.27106 2.225921 -1.334537 2.315599
13.00904 13.74266 15.99210 1.334214 0.146733 -1.278515
15.55907 12.87135 6.47674 0.190827 0.607636 -0.067825
14.09987 14.92539 1.84259 0.345469 0.834221 -0.623313
16.05155 15.64090 4.31481 0.055916 -0.256120 -1.073833
12.71460 12.95789 8.67200 -0.750805 0.013528 0.401366
15.96188 12.85909 15.13267 0.217073 -0.353479 0.230336
12.74217 15.72440 10.85451 0.386527 0.531038 0.230140
15.55634 15.38884 12.82123 0.340394 -0.092638 -0.978160
0.33746 16.97267 1.02367 3.870159 0.444782 -0.137843
3.19315 2.99879 5.51011 3.803825 -1.096216 -0.591034
2.26429 2.50903 0.79892 -4.054399 -0.366757 0.848179
4.97413 5.58108 4.98510 -1.458167 -2.705817 2.014490
5.56523 2.98156 3.19397 -1.220648 7.184676 -0.499106
2.81717 0.57626 7.54430 0.188336 4.121915 0.350060
0.40339 2.60019 7.47344 0.044435 -3.902471 0.569335
0.91965 1.10292 10.22148 2.051506 -2.523218 -2.778758
3.98511 2.09306 12.97795 1.343894 1.944971 3.169003
3.04300 3.05557 9.23532 -3.842992 -0.946777 1.408741
4.06593 4.68420 14.77921 3.090877 3.340629 -3.362957
6.49655 4.10849 12.84541 -2.874968 -0.746329 -3.223391
3.80766 4.98153 11.62563 -0.755709 -3.919995 1.414370
2.18845 0.49792 15.28770 1.351782 2.521820 1.927784
16.53714 2.37358 15.99217 0.201374 -3.969371 -0.847657
0.42086 4.96770 0.90870 3.899374 -1.194755 -0.711358
4.81993 12.46955 4.30205 -3.016642 -1.147923 2.256243
4.24927 10.17100 1.98766 3.638278 0.766260 2.684965
2.09105 10.81417 4.20920 1.888823 -0.926714 -3.855439
3.25145 5.10781 7.45302 2.520154 3.290797 0.846975
1.46319 5.48613 9.85592 3.730306 -1.036236 -0.729278
3.09879 7.77920 14.06687 4.665203 -0.000125 1.150909
4.72170 10.71039 14.65416 -3.478969 -0.063797 -2.352240
5.83997 8.26273 12.69923 -3.391034 4.786205 -1.964290
3.28445 9.88905 11.90730 -1.487743 -2.113023 3.573462
2.91044 6.55343 16.80284 -0.205928 -1.701431 -3.845761
0.31264 6.41694 15.15968 -1.775148 -0.548079 4.530710
3.33680 15.05584 5.61004 3.130495 -1.125868 -2.309332
2.44891 14.65238 0.89803 -3.906255 -0.221886 1.293813
5.14135 0.53595 5.29151 -4.356871 -0.991236 1.266253
5.27911 15.27909 3.15252 -0.459629 3.844184 1.075381
2.75308 0.01697 3.15815 0.385845 -3.863555 0.279459
2.36213 12.28200 6.13178 1.981196 2.993976 2.794239
16.84124 13.64924 7.62881 1.057637 -3.321772 -1.823448
3.09633 13.44888 13.37563 2.176392 1.403394 1.668381
4.92209 16.27834 14.17787 -3.714858 1.318225 -1.788144
4.86029 14.87208 11.13970 0.985234 2.167825 1.780254
2.21472 16.42435 12.54171 1.343193 -2.325228 -2.574077
2.05561 11.95421 16.04098 2.224663 3.627291 0.389107
16.70317 14.04018 16.42638 1.618400 -3.943166 -1.219266
6.17145 16.62994 0.52241 1.182955 3.164690 1.973795
9.56562 2.59744 5.25917 -0.738695 2.932241 4.344701
7.90456 2.31234 1.09746 -5.082950 0.384112 -4.267475
10.91061 5.49893 5.58029 -3.834988 -0.974657 0.431726
11.54435 3.33320 3.09684 0.822246 3.603934 0.252589
8.43321 4.95507 3.12184 0.238500 0.168317 0.273974
8.18406 1.43331 7.69088 -3.159762 2.429221 0.085226
5.29527 2.54786 7.90795 -2.150326 -10.122739 3.072715
5.98243 16.76088 8.91053 2.391835 1.375635 2.485208
8.83132 2.86895 13.42659 4.032048 -0.026160 0.462447
7.18081 2.09272 10.55967 -1.149186 2.863683 -2.601148
10.41313 5.74967 13.71943 -2.986109 -0.739724 -1.075718
11.67086 3.31756 11.87510 -1.211252 3.757468 -0.897847
8.97410 4.70835 11.01881 -2.117306 -2.601271 2.869845
8.15475 0.52004 15.38290 0.558220 3.922016 0.886245
6.13604 4.84130 0.50489 2.489481 2.209855 1.329676
8.95831 7.96585 5.66815 3.754595 0.320780 1.366423
6.46173 7.75640 1.65147 -0.212570 1.222072 -3.392572
10.80281 10.47170 6.67434 -2.680515 1.677863 -2.213519
11.26675 9.37710 3.69123 1.124524 -1.135139 3.818191
8.48215 5.58366 7.81605 1.779471 15.154905 7.627662
5.79247 7.00891 7.72036 1.598848 -3.626485 0.035910
6.14382 4.99837 9.86927 4.212901 -0.079631 1.203257
9.69471 8.95122 14.20890 -0.922668 -1.377168 -2.560263
7.89428 7.69892 10.21329 -3.545301 -0.172951 -0.669222
10.88963 11.70078 12.64661 -2.834453 -0.314677 2.357260
10.59934 9.00759 11.05353 0.992545 3.910634 1.717626
7.91899 10.46447 11.86288 1.475205 -3.939777 -0.076744
8.62794 6.65651 16.34030 -2.945834 0.822671 -1.841846
5.69607 7.35999 15.60826 -2.102181 -3.080052 2.240306
6.71050 2.66725 5.42830 4.258081 -2.618653 -1.741475
5.95532 1.15528 3.01103 3.042070 -6.362774 -0.748219
8.21639 12.02442 7.52090 1.081042 3.282883 -0.805559
5.12522 13.11493 7.61330 1.544200 0.604307 -2.602039
9.08508 14.32825 13.26522 4.332516 1.384344 -1.136147
7.57189 14.23448 9.60941 -3.137204 1.662417 -1.719281
10.64605 0.23910 13.46168 -4.026782 0.182800 0.020818
10.75551 15.37462 10.79320 1.589803 1.728717 3.098831
7.80087 16.73365 11.66732 0.796869 -3.544391 -1.242260
9.77208 12.43075 15.47006 -2.058583 2.123781 -3.017062
14.91347 2.59410 5.48892 3.796819 0.313406 -0.265773
13.57698 3.43988 0.49681 -3.138547 -0.814767 1.856505
16.95319 5.11002 5.28483 -3.626047 -0.019421 -0.959430
0.10616 2.79590 3.13906 -0.204303 3.902096 -0.015491
14.55303 4.96218 3.27890 -0.710183 -4.007741 -1.048833
14.97022 0.54309 8.06858 -0.812132 3.726882 -1.419536
13.04282 0.66298 10.66458 0.504245 -2.355211 -2.965885
14.62125 2.52258 13.26532 2.065837 1.721104 2.953177
13.77737 3.38809 9.23641 -2.184893 -1.822481 2.378496
14.32676 5.37121 14.80638 3.290648 0.843829 -1.158825
14.17149 5.35226 11.70645 -1.136554 -4.223035 1.338818
13.59868 0.73896 15.68657 1.430999 3.926628 0.048830
10.82574 2.62696 15.86071 0.698731 -3.233021 -1.177279
12.24291 6.00311 1.66293 4.151509 -0.862993 0.513615
16.88532 8.34330 5.74027 -4.036066 0.340528 -1.712335
14.02491 8.51996 2.48151 -3.266828 -2.536954 0.606780
16.58613 11.57215 5.45182 -3.716149 -0.980096 1.447758
16.25745 9.74111 3.09053 2.535397 1.887507 3.242887
13.95758 9.60776 5.33366 1.522074 -1.438106 -3.242465
10.73374 7.61728 8.16422 -0.464575 -3.551298 -3.677351
11.62393 5.77598 9.82060 3.129883 -2.682162 -0.019088
15.02245 8.54074 15.24377 4.069326 -1.120002 -1.502539
12.60514 9.01810 8.58996 -0.822871 0.887589 3.129139
16.92623 11.19871 15.34000 -3.837095 0.303808 -2.410106
0.84487 8.80245 13.65524 -2.190436 3.272568 -1.354276
15.21107 6.41601 0.51979 -2.734532 2.505894 -2.273016
14.83881 14.34143 5.32047 3.525092 -0.590210 0.614056
13.96660 15.20294 16.91931 -1.531436 -2.760603 1.289079
16.95605 0.05542 5.49098 -3.511223 0.031124 0.079803
0.48639 14.73943 3.40523 -0.419929 4.106134 -0.510935
14.99982 16.35956 2.83959 0.293744 -3.468349 1.009457
14.04654 11.93310 7.52310 0.576413 3.681669 0.090178
11.17299 13.54972 7.62128 0.745216 -3.934910 0.221854
11.95126 11.85544 10.15074 2.149912 -1.216278 -3.095324
16.20264 13.57846 13.32806 -1.776135 2.196319 2.838058
13.63481 14.61705 9.42251 -3.524138 -1.050645 1.186527
16.27251 16.78559 14.08697 -3.391609 0.456343 -1.002649
16.34901 15.64704 11.05666 1.874943 0.694085 3.564244
13.54015 15.31997 12.64114 2.480686 0.953187 -3.215762
14.17161 12.39015 15.48118 1.824574 3.639890 -0.003936
12.03123 14.28455 14.40016 -1.327513 -3.104082 2.031877
2.77863 4.86824 2.92138 -0.184499 -2.602973 0.375907
0.64747 12.32745 1.86322 0.548696 0.709506 -0.170028
5.25512 2.11892 15.97935 0.374778 -2.314929 -0.308876
6.02034 3.95078 7.17288 -2.794267 5.271824 -0.411758
0.60742 11.31094 11.92918 3.789809 0.253407 -0.579957
4.67373 13.55999 16.06691 -0.101079 -0.171416 0.042451
2.13674 15.33596 9.62162 -1.712177 5.242919 1.182836
8.74722 10.80002 4.57822 0.777986 -3.635255 1.106967
8.65271 2.41740 3.14870 -0.719636 -3.099532 -0.234603
7.56149 14.93340 6.49987 1.772409 -2.117660 0.875750
11.91053 0.96104 1.27517 1.159575 -0.001520 -0.598644
12.56234 6.83449 4.66192 -8.608426 5.255120 -2.963092
13.56232 7.36844 10.09380 0.969511 -1.077577 -0.663909
13.63957 9.58272 11.43132 -3.291947 0.867205 0.366373
2.01901 3.93523 15.49553 -0.703739 0.982150 0.213417
0.80916 8.56615 10.60720 0.879544 -0.093431 1.228144
8.30042 4.36741 7.21985 2.966917 -3.257814 -1.262665
6.30803 10.14057 16.65744 -2.542206 -3.543805 -1.216419
8.18226 16.17848 2.73227 -0.190358 -1.099403 -3.158807
7.96878 0.00241 4.90477 -1.062050 2.073814 1.876990
4.05919 7.05631 9.69647 -1.730781 -0.179506 -0.225010
1.30174 3.16607 11.80394 2.047553 -1.001621 -0.824531
7.42253 6.80502 13.34789 1.812915 0.149365 1.219075
4.86603 9.23870 5.08220 -1.416518 -0.155394 1.040101
2.03053 9.37122 1.27098 -1.693525 -1.668099 0.529738
15.50880 6.31372 7.96757 0.279940 -0.835891 0.449579
1.59242 7.89384 7.67026 -0.892986 -1.223747 -0.312218
1.01931 10.76916 8.69668 -0.699925 0.835645 -0.863717
2.84306 13.68848 9.03217 2.871558 -6.765243 -3.144637
7.43306 10.75301 2.64649 -1.666826 -1.479966 -2.925068
7.04469 11.96849 0.19089 2.477444 5.263266 2.078791
9.76747 12.84047 4.73431 4.298118 5.920177 0.679154
8.09530 15.12629 16.16758 1.392903 -0.925409 0.598720
15.14282 13.10802 2.19215 0.611057 0.593062 -0.959305
5.33086 9.80868 9.85094 -0.273195 1.050062 0.719282
7.00938 12.79207 13.81846 -0.797766 -2.059210 -0.255800
12.11946 14.73041 2.60964 -0.639735 2.180906 0.777240
11.72534 1.30350 7.69659 0.754498 0.090352 -1.259653
0.10094 4.74395 13.15704 -3.112679 1.647383 1.736226
14.17615 6.67801 4.84224 13.619539 -0.695455 1.491866
15.29919 10.50435 12.57997 -0.130546 0.815464 4.468137
12.78533 8.35769 16.47334 0.704898 0.572097 -0.017153
11.62263 12.89825 0.35549 0.228597 0.217631 0.538607
3.28254 5.43065 2.15154 0.566587 0.186205 -0.670257
1.69449 12.45834 2.11836 1.570518 -0.603800 -0.244455
4.61905 2.41230 16.82902 -0.045354 -0.183086 0.037452
2.22392 5.59311 3.50045 -0.446556 0.257367 0.617701
0.24500 11.66891 1.10807 0.169801 -1.224443 -1.311946
5.57581 3.01679 15.46268 0.166230 0.298720 -0.275037
6.09937 8.98261 4.66538 0.518474 0.293349 -0.651520
2.28139 10.09608 0.17668 -0.258177 0.881040 -0.092955
15.01553 7.46053 8.51853 0.512322 0.182032 -0.872985
2.43855 8.88670 7.40542 0.880136 -0.126318 0.067904
2.01473 10.46551 9.57509 0.324637 1.012768 -0.540584
3.97992 12.97772 9.14097 0.970021 -1.574795 -0.643660
6.92754 11.99438 2.87997 -0.480683 -0.285423 0.073506
7.27714 12.53777 1.35294 1.152394 2.618263 0.454401
8.51017 13.23659 4.53548 -0.291917 -0.042952 0.333964
6.99058 15.70623 15.68667 -0.362204 -0.813561 -0.441609
14.43210 12.31347 2.96156 -1.202873 -0.041269 0.598970
5.89590 10.04023 8.65541 0.897405 -0.131089 0.001875
6.88991 13.94099 13.15931 0.293276 0.717178 0.370087
11.94457 13.48703 3.05294 0.650824 -0.431296 -0.045132
10.64568 1.04651 8.43386 -0.020661 -0.108135 0.916241
0.34737 5.84112 12.43203 -0.558927 0.403574 -0.235425
13.52730 5.52801 5.10853 3.821550 -2.635850 2.042240
16.00458 10.25844 11.49677 0.599765 -0.600791 0.050413
11.48995 8.11449 16.36500 -0.903561 -0.672576 0.594495
11.72529 11.56399 0.28270 0.403556 -0.355132 -0.756316
6.97733 4.06507 6.73903 -2.141541 0.278413 -0.726336
6.05522 3.77833 8.24550 1.028544 2.349554 0.853671
5.54999 3.09569 6.67194 -0.007700 1.964328 -2.663242
16.95556 11.45201 12.73916 -0.049627 1.053424 0.940653
1.38463 12.07437 11.97710 0.421167 0.346852 -0.069736
0.07466 11.41341 11.00469 -0.194345 0.425586 -0.700044
5.73352 13.51121 15.74923 -0.894794 0.270036 0.033717
4.30859 14.59711 16.02023 -0.111383 -0.121213 -0.126953
4.61051 13.21746 0.10818 -0.078403 0.062470 0.007227
1.48482 14.58498 9.19243 -2.555657 1.318374 0.538810
2.51354 16.00193 8.83442 0.028811 0.276521 -0.001517
2.98285 14.87517 10.13598 0.233030 1.989239 2.167091
7.85619 10.27934 4.26480 -0.220640 -1.138182 1.359776
8.48039 11.47802 5.34951 -1.224731 -0.718138 0.931752
9.16444 11.38968 3.74646 -0.359176 -1.578840 -0.087131
9.56549 2.39973 3.75256 -0.031012 -0.787062 -0.984930
8.81313 1.86468 2.21490 0.742546 -0.053806 0.621159
8.40346 3.45670 2.98105 0.877562 0.110507 0.154316
6.93047 15.51091 7.13713 -1.401820 0.631053 1.391033
7.34984 14.08595 5.83995 -0.485523 -0.757371 0.001140
6.96217 15.45432 5.74808 -0.421722 0.463148 -0.538650
12.60885 1.13205 2.11577 -0.175704 -0.043016 -0.221436
10.92680 1.29327 1.52956 -0.814856 0.289892 0.293152
11.90006 16.89918 1.02513 -0.080532 -0.226127 -0.156651
13.04557 6.08907 3.99144 -3.692872 -0.284550 -2.452380
12.92430 6.74319 5.69986 -3.422312 0.755036 1.841671
11.47719 6.69358 4.66776 -0.975005 -0.601547 0.216717
14.08343 8.29089 9.96047 0.656722 0.027977 -0.642913
12.92925 7.42987 10.97723 -0.504502 -0.490539 -0.379979
14.25501 6.55822 10.20453 0.554754 -0.600499 0.337993
13.42646 10.09276 12.40413 -1.165633 -0.451642 -1.115479
13.79463 8.54664 11.61453 0.252750 -0.111948 0.972029
14.52602 9.99551 10.99862 -0.639188 0.038009 -1.700598
2.25499 4.20526 14.46053 -0.541326 -0.273017 0.375066
2.90016 3.58009 16.01211 0.034712 -0.032275 0.061291
1.25874 3.17538 15.51432 -0.829787 -0.117776 -0.176557
1.36034 7.62194 10.56487 -0.285703 -0.169267 0.161831
16.74167 8.36616 10.69391 -0.280038 -0.154622 0.021017
1.01354 9.08199 9.66170 -0.376147 -0.828982 0.495978
7.87900 5.14494 6.53196 -0.628113 -1.609839 -3.743432
7.70990 4.30121 8.14750 -0.569998 -3.063735 1.055129
9.39846 4.56341 7.41570 2.280872 -3.346451 -1.488752
5.67838 11.04759 16.42317 -0.306113 -2.212419 -0.579249
7.35643 10.35266 16.45939 0.261527 -1.694879 -0.656797
5.96496 9.32042 16.03881 -0.257309 -0.597671 -0.457018
8.72276 15.96916 1.80736 -0.009741 -0.250778 -0.453148
8.65857 0.01728 3.21625 0.263855 -0.248518 -1.079123
8.23060 15.30864 3.37762 0.460047 -0.408864 -0.249818
9.02123 16.92381 4.68676 0.497323 -0.246486 0.744914
7.42279 16.14600 4.49730 0.073794 0.604033 0.689014
7.82406 0.05721 5.97477 0.135338 0.247690 0.354009
4.82939 6.31592 9.81492 -0.027234 -0.309312 0.404392
4.46207 7.90457 9.14674 -0.343226 -0.156996 0.101060
3.67857 7.35388 10.67912 0.043188 0.125167 0.055860
1.42720 2.09150 11.65862 0.364461 0.093724 -0.073015
1.58765 3.37959 12.84709 0.317148 -0.502043 -0.659068
0.26814 3.44122 11.62305 0.205974 -0.594589 -0.642352
6.56166 6.89825 14.02736 0.658717 -0.039649 -0.394135
7.41677 7.55156 12.54176 0.931827 -0.700423 0.565557
7.42958 5.84736 12.88923 0.155782 -0.955384 -0.235600
-----------------------------------------------------------------------------------
total drift: 0.037656 0.025191 -0.060445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.0973314790 eV
energy without entropy= -1800.0421775675 energy(sigma->0) = -1800.07894684
d Force = 0.3710214E-01[ 0.371E-01, 0.371E-01] d Energy = 0.3711130E-01-0.916E-05
d Force =-0.4236099E-01[-0.425E-01,-0.423E-01] d Ewald =-0.4236082E-01-0.172E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.39E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 105 -------------------------------------------
--------------------------------------------
Iteration 105( 1) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 105( 2) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 105( 3) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 105( 4) number of electron 1312.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.6234687 -504.1998992 -539.8392610 -5.5906021 -3.6272525 39.1851515
in kB -172.7153908 -164.4245163 -176.0468606 -1.8231500 -1.1828825 12.7786610
external PRESSURE = -171.0622559 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.12 kB
total pressure = -167.94 kB
Total+kin. -169.497 -161.306 -173.026 -2.095 -0.948 12.773
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12408 1.34186 16.78479 0.190421 -0.688188 0.035261
4.13789 1.63342 6.54871 -2.271170 -0.947734 -1.460893
1.37963 3.74807 1.97390 -1.210425 -0.291836 -0.728841
4.15864 4.05757 4.13690 0.843835 0.483731 1.266376
1.77552 1.76774 8.61609 -0.005004 0.959644 0.075516
4.09063 1.03185 14.66351 -0.963536 -0.754765 -1.353241
2.40360 4.13075 10.64691 0.720109 0.873281 -1.575082
4.57960 3.98405 13.03424 0.264447 -0.079560 -0.439272
1.39614 5.47995 16.38586 -1.161106 1.116465 0.756758
4.99584 5.44566 6.84457 -2.443489 1.343743 -1.069540
0.97929 10.59772 2.66092 -0.658062 -0.138649 2.193915
3.99429 10.73344 3.83833 -1.129693 1.023786 -1.787288
2.63073 6.34667 8.69328 0.754039 -2.325774 -0.135045
3.99836 6.59591 15.27505 -0.751454 0.383914 0.537794
1.39972 9.61959 12.04555 1.119037 -0.683460 1.715367
4.21279 9.19413 13.33944 -0.227755 0.325455 -0.558762
1.24318 13.26358 0.27421 -0.172575 1.166721 -0.986057
4.00883 13.25909 5.88343 -1.361114 -0.480840 -0.236083
1.52702 15.85463 2.12638 -0.331713 0.234532 -0.127839
4.10489 16.17447 4.30089 -0.346954 0.052144 -0.373310
1.48775 12.63324 7.77639 -0.661664 -0.318122 -3.324478
3.63087 12.44638 15.00136 -1.517528 -0.777596 -1.335683
1.20499 16.34077 10.87240 -2.714496 2.442862 2.574963
3.83631 15.29438 12.83328 -0.680441 -0.104655 0.265241
6.87922 1.21214 16.74678 0.818393 -0.841931 0.203684
8.16561 2.78667 6.40753 1.699430 -4.932667 -1.604468
7.01190 3.81257 2.00460 -0.737306 0.377676 -1.079443
10.05891 4.15638 4.24785 0.558130 -0.120150 -0.431428
6.65060 1.48756 8.77293 0.997332 -1.260159 1.410111
9.64375 1.55900 14.56476 0.088289 0.140299 -0.405811
7.19002 3.98480 11.03395 0.130115 -0.613631 0.461058
9.97694 4.17281 12.52898 0.313715 0.331667 0.179801
6.73050 6.66256 0.02241 0.719689 -0.248144 0.588409
9.77677 6.67322 6.79574 1.969675 2.986862 -0.287744
6.05878 9.65011 1.45552 -2.245859 -1.619355 0.403391
10.02242 9.58437 5.20670 0.954699 -0.439758 0.536558
7.09489 6.38518 8.92482 -1.908749 1.659640 1.494172
8.99028 7.03139 14.35565 1.996660 -0.045750 0.724272
6.78081 9.00768 11.19323 2.211545 0.082200 0.582540
9.73970 10.00157 12.45680 0.163658 -0.308978 -0.560571
8.04814 13.04909 15.66650 2.375487 0.941766 -0.769321
10.01622 12.21528 6.76134 0.488054 -0.222703 2.957285
6.37898 16.55795 2.34529 -1.620565 0.373474 -1.298849
7.28047 1.58525 4.11665 -2.006572 0.089544 0.070895
7.09582 13.61600 7.76504 0.346867 -1.843644 1.863991
10.46379 13.17031 13.94110 0.133308 -0.214602 0.203721
6.57727 15.69337 10.38958 0.707431 -0.878757 -0.530647
9.59450 15.92146 12.30596 0.397932 -0.354595 0.002133
12.48521 1.94903 16.78296 0.814935 1.019548 -1.357745
16.02393 1.43875 6.61773 0.304209 -0.077367 0.286049
12.97349 4.37048 2.17268 -0.665209 -0.480055 -1.642166
15.86369 3.83986 4.27276 1.262531 -0.256713 0.295480
13.43798 1.47215 8.95147 1.404290 0.185604 2.370475
15.24576 1.38189 14.76194 -0.683474 -0.572794 0.052994
12.79707 4.42218 10.67432 -0.623936 0.460544 -0.226406
14.98685 4.45812 13.25761 -2.421255 0.698179 0.189940
13.58775 7.26101 1.11477 0.688915 -0.909985 1.190829
15.95485 6.64768 5.90654 4.237972 0.597507 0.222501
12.95584 8.57746 4.05629 0.131776 4.290021 -2.320067
15.87312 9.80428 4.92782 0.659895 -0.344083 -0.942195
12.47209 7.05330 8.59817 -4.089795 2.336234 2.405820
15.51084 6.68282 15.65375 -0.385726 -0.355687 0.168567
12.18871 9.87485 10.27055 -2.341219 0.381366 -2.892107
16.31211 9.70951 14.27103 2.225265 -1.331890 2.313144
13.00904 13.74265 15.99208 1.333218 0.147159 -1.276208
15.55908 12.87132 6.47673 0.190459 0.608659 -0.068388
14.09991 14.92538 1.84256 0.341411 0.834252 -0.622109
16.05157 15.64089 4.31485 0.053799 -0.256286 -1.075737
12.71456 12.95790 8.67203 -0.750059 0.013190 0.400720
15.96185 12.85907 15.13266 0.216685 -0.353617 0.231423
12.74219 15.72439 10.85450 0.386357 0.530842 0.230759
15.55634 15.38885 12.82124 0.340367 -0.092293 -0.978374
0.33745 16.97267 1.02370 3.870609 0.444679 -0.138279
3.19319 2.99884 5.51014 3.803537 -1.097061 -0.590913
2.26422 2.50901 0.79887 -4.054149 -0.367523 0.847981
4.97413 5.58100 4.98511 -1.458225 -2.705651 2.013840
5.56517 2.98161 3.19401 -1.218982 7.181665 -0.499913
2.81719 0.57627 7.54429 0.188454 4.121918 0.349966
0.40340 2.60013 7.47351 0.044613 -3.902339 0.569286
0.91961 1.10289 10.22148 2.051296 -2.520869 -2.778913
3.98511 2.09306 12.97797 1.343453 1.944900 3.168679
3.04300 3.05556 9.23535 -3.842864 -0.947006 1.408389
4.06593 4.68431 14.77921 3.090439 3.340319 -3.362545
6.49651 4.10849 12.84539 -2.874927 -0.746337 -3.223477
3.80761 4.98154 11.62567 -0.755489 -3.920391 1.414178
2.18848 0.49790 15.28767 1.351900 2.521579 1.927807
16.53722 2.37357 15.99213 0.201618 -3.969720 -0.847351
0.42090 4.96770 0.90872 3.898970 -1.195027 -0.711356
4.81991 12.46959 4.30210 -3.016273 -1.147311 2.256358
4.24922 10.17105 1.98771 3.639103 0.766226 2.684658
2.09106 10.81418 4.20917 1.888867 -0.926559 -3.854962
3.25143 5.10784 7.45301 2.520475 3.290508 0.847120
1.46320 5.48614 9.85594 3.729887 -1.036750 -0.729172
3.09883 7.77922 14.06685 4.665233 -0.000161 1.151133
4.72172 10.71045 14.65421 -3.479092 -0.063147 -2.351974
5.83992 8.26282 12.69915 -3.389082 4.784056 -1.962953
3.28446 9.88906 11.90730 -1.488198 -2.113263 3.573441
2.91042 6.55338 16.80278 -0.205667 -1.700958 -3.845260
0.31266 6.41694 15.15976 -1.775738 -0.547826 4.529262
3.33684 15.05589 5.61003 3.130123 -1.125703 -2.309532
2.44894 14.65231 0.89804 -3.906365 -0.220911 1.293677
5.14130 0.53603 5.29151 -4.357181 -0.991255 1.266510
5.27913 15.27912 3.15247 -0.460412 3.843713 1.075707
2.75311 0.01691 3.15806 0.385591 -3.863157 0.279852
2.36209 12.28202 6.13180 1.981559 2.994103 2.792828
16.84121 13.64920 7.62881 1.057594 -3.321309 -1.823475
3.09632 13.44892 13.37563 2.176231 1.403922 1.667998
4.92211 16.27841 14.17783 -3.715446 1.317893 -1.788020
4.86031 14.87208 11.13976 0.984977 2.168010 1.779893
2.21471 16.42433 12.54167 1.343664 -2.324967 -2.572912
2.05563 11.95420 16.04100 2.224495 3.627352 0.389117
16.70322 14.04015 16.42638 1.618475 -3.942515 -1.219428
6.17147 16.63000 0.52237 1.182383 3.164537 1.973816
9.56557 2.59744 5.25926 -0.738349 2.933252 4.341993
7.90454 2.31236 1.09739 -5.083021 0.385284 -4.265626
10.91059 5.49893 5.58024 -3.836686 -0.976936 0.430019
11.54434 3.33321 3.09683 0.820313 3.604780 0.253423
8.43323 4.95507 3.12187 0.239572 0.170500 0.274691
8.18408 1.43336 7.69095 -3.160062 2.429040 0.084869
5.29528 2.54778 7.90798 -2.147877 -10.120941 3.070096
5.98246 16.76100 8.91050 2.391484 1.374711 2.485786
8.83130 2.86898 13.42664 4.032101 -0.026290 0.461885
7.18079 2.09273 10.55968 -1.149460 2.863364 -2.601540
10.41314 5.74969 13.71943 -2.986080 -0.739808 -1.075664
11.67089 3.31758 11.87510 -1.211329 3.757526 -0.898061
8.97409 4.70831 11.01878 -2.117340 -2.601168 2.869953
8.15478 0.52008 15.38290 0.557915 3.921533 0.885817
6.13605 4.84128 0.50491 2.490045 2.209498 1.330359
8.95825 7.96581 5.66816 3.755414 0.321117 1.365993
6.46174 7.75643 1.65147 -0.211454 1.221728 -3.392446
10.80280 10.47172 6.67428 -2.680393 1.677003 -2.213601
11.26674 9.37710 3.69117 1.123664 -1.135095 3.817615
8.48207 5.58370 7.81610 1.774897 15.139463 7.621332
5.79245 7.00886 7.72038 1.599396 -3.626324 0.036373
6.14376 4.99839 9.86932 4.213745 -0.079666 1.202935
9.69470 8.95118 14.20894 -0.922724 -1.377699 -2.558975
7.89428 7.69894 10.21331 -3.545194 -0.173936 -0.669701
10.88968 11.70078 12.64662 -2.834324 -0.314649 2.356734
10.59932 9.00762 11.05350 0.992567 3.910454 1.717522
7.91898 10.46444 11.86282 1.475374 -3.939842 -0.076409
8.62798 6.65648 16.34026 -2.945629 0.823584 -1.840998
5.69607 7.35995 15.60822 -2.101544 -3.079785 2.241122
6.71056 2.66727 5.42833 4.256747 -2.618927 -1.741961
5.95538 1.15518 3.01097 3.040382 -6.358637 -0.747118
8.21644 12.02434 7.52085 1.081050 3.283139 -0.805042
5.12520 13.11494 7.61328 1.545672 0.604374 -2.603090
9.08509 14.32834 13.26522 4.331666 1.384489 -1.136709
7.57189 14.23444 9.60950 -3.137144 1.663018 -1.719527
10.64604 0.23913 13.46165 -4.026966 0.182497 0.020344
10.75553 15.37457 10.79329 1.589745 1.729050 3.097775
7.80085 16.73361 11.66731 0.796492 -3.544065 -1.242865
9.77202 12.43079 15.47000 -2.058416 2.123118 -3.016384
14.91354 2.59406 5.48890 3.796846 0.313618 -0.265418
13.57695 3.43982 0.49677 -3.138110 -0.812817 1.857152
16.95319 5.10998 5.28485 -3.626322 -0.020442 -0.959904
0.10625 2.79585 3.13914 -0.204595 3.902156 -0.016328
14.55303 4.96209 3.27887 -0.710619 -4.007564 -1.048864
14.97022 0.54305 8.06853 -0.811986 3.727175 -1.419012
13.04281 0.66295 10.66455 0.504391 -2.355268 -2.965766
14.62128 2.52260 13.26543 2.065870 1.720964 2.952368
13.77730 3.38812 9.23634 -2.184261 -1.823061 2.378707
14.32682 5.37120 14.80643 3.290480 0.844361 -1.158821
14.17152 5.35229 11.70644 -1.136628 -4.223665 1.339214
13.59860 0.73906 15.68657 1.432380 3.926127 0.047841
10.82577 2.62694 15.86076 0.698216 -3.232375 -1.178100
12.24289 6.00313 1.66297 4.151343 -0.861926 0.512591
16.88529 8.34325 5.74028 -4.035834 0.341364 -1.711996
14.02486 8.52005 2.48155 -3.266811 -2.537396 0.604968
16.58607 11.57222 5.45182 -3.715699 -0.980662 1.448220
16.25741 9.74112 3.09058 2.535243 1.887295 3.243134
13.95761 9.60769 5.33368 1.521341 -1.437372 -3.242874
10.73370 7.61726 8.16423 -0.461561 -3.551538 -3.678373
11.62394 5.77593 9.82060 3.130098 -2.681487 -0.020152
15.02251 8.54076 15.24377 4.068970 -1.120351 -1.502309
12.60514 9.01811 8.58994 -0.822798 0.887728 3.129206
16.92619 11.19872 15.34001 -3.836576 0.303473 -2.409913
0.84489 8.80245 13.65521 -2.190712 3.272133 -1.353860
15.21102 6.41602 0.51974 -2.735130 2.506497 -2.272395
14.83881 14.34139 5.32047 3.525668 -0.590278 0.614592
13.96658 15.20291 16.91943 -1.530116 -2.760082 1.287322
16.95603 0.05544 5.49098 -3.510414 0.031304 0.080348
0.48638 14.73950 3.40526 -0.418797 4.105678 -0.511157
14.99986 16.35948 2.83956 0.295539 -3.467612 1.010276
14.04648 11.93316 7.52312 0.576389 3.681235 0.090570
11.17299 13.54970 7.62125 0.744670 -3.935017 0.222604
11.95134 11.85547 10.15079 2.149566 -1.216154 -3.095638
16.20265 13.57850 13.32810 -1.776054 2.196407 2.837126
13.63475 14.61703 9.42248 -3.524054 -1.050443 1.186918
16.27245 16.78562 14.08690 -3.391124 0.456190 -1.002511
16.34898 15.64712 11.05665 1.874444 0.693629 3.564879
13.54015 15.32003 12.64108 2.480341 0.952893 -3.215722
14.17160 12.39016 15.48120 1.825504 3.639086 -0.004819
12.03119 14.28454 14.40016 -1.327751 -3.103648 2.030193
2.77869 4.86821 2.92140 -0.185917 -2.604660 0.375060
0.64758 12.32748 1.86322 0.548102 0.708903 -0.170660
5.25514 2.11888 15.97936 0.371664 -2.314706 -0.305658
6.02036 3.95093 7.17282 -2.798292 5.266569 -0.411156
0.60749 11.31096 11.92918 3.799428 0.253349 -0.584819
4.67369 13.55998 16.06682 -0.097202 -0.167527 0.045004
2.13672 15.33603 9.62164 -1.712021 5.252100 1.191560
8.74727 10.79993 4.57827 0.781637 -3.637437 1.098267
8.65275 2.41733 3.14863 -0.717138 -3.099890 -0.234207
7.56150 14.93336 6.49985 1.772716 -2.120769 0.868948
11.91057 0.96104 1.27516 1.168157 -0.002702 -0.598653
12.56220 6.83443 4.66187 -8.602640 5.249805 -2.959621
13.56233 7.36842 10.09385 0.962088 -1.080348 -0.662731
13.63955 9.58269 11.43129 -3.303304 0.876113 0.371533
2.01900 3.93520 15.49546 -0.704089 0.986554 0.213387
0.80911 8.56615 10.60723 0.881072 -0.095354 1.224693
8.30048 4.36739 7.21986 2.972180 -3.246746 -1.259550
6.30806 10.14050 16.65743 -2.546499 -3.536933 -1.215723
8.18226 16.17854 2.73227 -0.191195 -1.100775 -3.161591
7.96877 0.00230 4.90484 -1.067219 2.075965 1.873251
4.05923 7.05627 9.69652 -1.735032 -0.176781 -0.225814
1.30184 3.16612 11.80388 2.049345 -1.003231 -0.819306
7.42246 6.80495 13.34791 1.812252 0.159304 1.222084
4.86609 9.23871 5.08215 -1.419746 -0.154460 1.041481
2.03057 9.37119 1.27106 -1.693744 -1.666913 0.528979
15.50877 6.31368 7.96758 0.276261 -0.830861 0.451950
1.59242 7.89384 7.67026 -0.893310 -1.224294 -0.311690
1.01929 10.76914 8.69666 -0.695882 0.835161 -0.860186
2.84313 13.68846 9.03215 2.883085 -6.777916 -3.143993
7.43307 10.75303 2.64649 -1.667526 -1.475973 -2.923426
7.04470 11.96851 0.19087 2.474700 5.258058 2.074774
9.76749 12.84047 4.73434 4.298676 5.918881 0.680089
8.09529 15.12633 16.16758 1.392914 -0.925967 0.598713
15.14280 13.10802 2.19207 0.615565 0.595390 -0.963101
5.33081 9.80867 9.85096 -0.272509 1.049771 0.718134
7.00943 12.79204 13.81849 -0.797396 -2.062144 -0.254904
12.11943 14.73043 2.60960 -0.637934 2.182580 0.776574
11.72534 1.30355 7.69658 0.754696 0.091024 -1.259592
0.10093 4.74400 13.15706 -3.110058 1.645033 1.735566
14.17621 6.67799 4.84225 13.611736 -0.695538 1.491420
15.29925 10.50435 12.57999 -0.130911 0.815052 4.476918
12.78534 8.35765 16.47335 0.707434 0.573691 -0.016574
11.62268 12.89827 0.35547 0.229008 0.216322 0.538445
3.28227 5.43082 2.15155 0.568123 0.186316 -0.671361
1.69465 12.45829 2.11823 1.571074 -0.604254 -0.244265
4.61904 2.41218 16.82920 -0.043377 -0.183656 0.034203
2.22386 5.59301 3.50037 -0.447478 0.257868 0.619325
0.24551 11.66866 1.10806 0.170100 -1.224125 -1.312296
5.57572 3.01674 15.46265 0.166395 0.299630 -0.275078
6.09926 8.98261 4.66524 0.521818 0.292717 -0.652746
2.28119 10.09622 0.17679 -0.258114 0.880477 -0.092886
15.01558 7.46078 8.51865 0.514425 0.177207 -0.874931
2.43858 8.88664 7.40547 0.880566 -0.125572 0.067638
2.01506 10.46565 9.57507 0.320293 1.013144 -0.543826
3.98005 12.97750 9.14078 0.962696 -1.576227 -0.647030
6.92750 11.99464 2.87986 -0.478529 -0.289594 0.072600
7.27712 12.53786 1.35273 1.152867 2.619463 0.457583
8.51022 13.23655 4.53545 -0.293232 -0.042607 0.334043
6.99045 15.70598 15.68665 -0.362582 -0.812833 -0.441602
14.43231 12.31347 2.96136 -1.206127 -0.044609 0.602528
5.89581 10.04027 8.65536 0.896780 -0.131316 0.003066
6.88955 13.94074 13.15921 0.293164 0.719814 0.369151
11.94462 13.48707 3.05286 0.650817 -0.432653 -0.045069
10.64574 1.04619 8.43376 -0.021216 -0.108487 0.916848
0.34707 5.84119 12.43201 -0.558442 0.403976 -0.235935
13.52752 5.52793 5.10878 3.819467 -2.631079 2.040678
16.00460 10.25852 11.49701 0.602180 -0.601881 0.046290
11.49017 8.11422 16.36486 -0.907827 -0.673403 0.594331
11.72553 11.56403 0.28257 0.402971 -0.355655 -0.756505
6.97716 4.06500 6.73876 -2.137254 0.280023 -0.726162
6.05489 3.77860 8.24547 1.028071 2.348036 0.852747
5.55001 3.09591 6.67167 -0.008319 1.964970 -2.659004
16.95614 11.45221 12.73909 -0.057429 1.054215 0.949525
1.38478 12.07435 11.97698 0.421667 0.345693 -0.070586
0.07464 11.41361 11.00490 -0.196435 0.425658 -0.703567
5.73366 13.51129 15.74923 -0.899329 0.270539 0.034359
4.30843 14.59722 16.02049 -0.109846 -0.124927 -0.127418
4.61053 13.21730 0.10811 -0.078409 0.062793 0.005866
1.48481 14.58513 9.19241 -2.552181 1.320102 0.540180
2.51365 16.00215 8.83449 0.027104 0.273553 0.001269
2.98288 14.87557 10.13634 0.223926 1.991409 2.159671
7.85618 10.27940 4.26504 -0.222335 -1.139397 1.357386
8.48039 11.47782 5.34927 -1.225973 -0.711301 0.939519
9.16450 11.38979 3.74655 -0.359970 -1.580883 -0.086372
9.56552 2.39959 3.75263 -0.032306 -0.788566 -0.985526
8.81317 1.86440 2.21484 0.741934 -0.050724 0.623609
8.40385 3.45682 2.98138 0.874277 0.109125 0.150906
6.93054 15.51078 7.13702 -1.404555 0.633368 1.393904
7.34987 14.08569 5.84004 -0.484972 -0.754211 0.002968
6.96210 15.45432 5.74798 -0.419191 0.460542 -0.536151
12.60907 1.13203 2.11580 -0.178789 -0.043558 -0.224744
10.92701 1.29344 1.52933 -0.820467 0.291407 0.295401
11.90007 16.89917 1.02509 -0.080703 -0.225122 -0.156198
13.04544 6.08884 3.99123 -3.691823 -0.280470 -2.445423
12.92399 6.74344 5.70005 -3.420673 0.754377 1.832735
11.47697 6.69355 4.66791 -0.972754 -0.600901 0.214785
14.08334 8.29069 9.96053 0.660473 0.035411 -0.643950
12.92910 7.42987 10.97719 -0.504163 -0.489913 -0.380263
14.25480 6.55821 10.20466 0.558395 -0.604416 0.338044
13.42621 10.09283 12.40426 -1.162716 -0.455227 -1.123540
13.79489 8.54690 11.61469 0.252739 -0.120192 0.972409
14.52580 9.99550 10.99863 -0.634045 0.041492 -1.701503
2.25489 4.20542 14.46048 -0.540630 -0.273510 0.375286
2.90003 3.58020 16.01218 0.037377 -0.033356 0.061502
1.25881 3.17542 15.51426 -0.832221 -0.120270 -0.176650
1.36044 7.62199 10.56449 -0.286793 -0.168399 0.163852
16.74163 8.36603 10.69380 -0.279817 -0.154582 0.021032
1.01362 9.08188 9.66166 -0.376961 -0.827696 0.496872
7.87876 5.14483 6.53154 -0.623150 -1.612360 -3.734730
7.70975 4.30061 8.14750 -0.564256 -3.057974 1.050929
9.39904 4.56325 7.41543 2.267392 -3.343226 -1.488592
5.67797 11.04754 16.42291 -0.299420 -2.217064 -0.576292
7.35641 10.35257 16.45916 0.261546 -1.694143 -0.656690
5.96483 9.32022 16.03908 -0.257045 -0.598180 -0.458022
8.72283 15.96923 1.80737 -0.010392 -0.251024 -0.453100
8.65878 0.01717 3.21612 0.264422 -0.245332 -1.075978
8.23057 15.30870 3.37753 0.460230 -0.410497 -0.248429
9.02115 16.92374 4.68700 0.500698 -0.247346 0.742983
7.42262 16.14599 4.49727 0.074746 0.604493 0.689277
7.82394 0.05719 5.97474 0.134681 0.247540 0.357292
4.82937 6.31600 9.81496 -0.024087 -0.312810 0.404892
4.46203 7.90437 9.14650 -0.343070 -0.155903 0.102442
3.67848 7.35377 10.67918 0.044142 0.125944 0.054770
1.42716 2.09147 11.65879 0.363772 0.094442 -0.074237
1.58805 3.37934 12.84710 0.315042 -0.500182 -0.660544
0.26831 3.44135 11.62302 0.202961 -0.593824 -0.642035
6.56168 6.89829 14.02761 0.659725 -0.038908 -0.397317
7.41716 7.55125 12.54145 0.929486 -0.700281 0.567907
7.42950 5.84752 12.88934 0.155700 -0.964585 -0.238611
-----------------------------------------------------------------------------------
total drift: 0.035519 0.026542 -0.061698
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.1347602172 eV
energy without entropy= -1800.0805464819 energy(sigma->0) = -1800.11668897
d Force = 0.3744034E-01[ 0.374E-01, 0.375E-01] d Energy = 0.3742874E-01 0.116E-04
d Force =-0.4170545E-01[-0.418E-01,-0.416E-01] d Ewald =-0.4170633E-01 0.881E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.39E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 106 -------------------------------------------
--------------------------------------------
Iteration 106( 1) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 106( 2) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 106( 3) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 106( 4) number of electron 1312.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.6744939 -504.2351431 -539.8807881 -5.5905513 -3.6361397 39.1591316
in kB -172.7320306 -164.4360096 -176.0604029 -1.8231334 -1.1857807 12.7701756
external PRESSURE = -171.0761477 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.13 kB
total pressure = -167.95 kB
Total+kin. -169.506 -161.307 -173.034 -2.098 -0.949 12.766
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12409 1.34179 16.78481 0.189882 -0.687488 0.035260
4.13785 1.63342 6.54872 -2.269519 -0.946688 -1.459704
1.37959 3.74804 1.97390 -1.209597 -0.291734 -0.728004
4.15862 4.05758 4.13687 0.845220 0.483690 1.266671
1.77552 1.76775 8.61614 -0.005157 0.959662 0.074928
4.09058 1.03184 14.66352 -0.962931 -0.754619 -1.353185
2.40360 4.13070 10.64691 0.721220 0.874825 -1.576265
4.57954 3.98407 13.03419 0.265040 -0.079072 -0.438973
1.39615 5.47993 16.38590 -1.160939 1.115963 0.755570
4.99586 5.44563 6.84454 -2.444850 1.345866 -1.069850
0.97928 10.59774 2.66091 -0.658136 -0.138155 2.194928
3.99431 10.73346 3.83834 -1.130524 1.023416 -1.787588
2.63075 6.34672 8.69329 0.754327 -2.327283 -0.134874
3.99837 6.59593 15.27504 -0.752048 0.382765 0.536939
1.39966 9.61956 12.04551 1.120607 -0.683446 1.715869
4.21280 9.19410 13.33947 -0.227738 0.325768 -0.560573
1.24315 13.26357 0.27420 -0.173706 1.167538 -0.987107
4.00887 13.25907 5.88340 -1.361595 -0.480745 -0.235678
1.52699 15.85462 2.12635 -0.332293 0.233724 -0.126741
4.10481 16.17445 4.30089 -0.346569 0.052614 -0.373698
1.48777 12.63325 7.77635 -0.664507 -0.317366 -3.324002
3.63092 12.44641 15.00136 -1.518299 -0.778918 -1.336781
1.20502 16.34077 10.87240 -2.716394 2.443159 2.576896
3.83625 15.29444 12.83331 -0.679793 -0.105394 0.265053
6.87917 1.21215 16.74680 0.819415 -0.842525 0.203295
8.16561 2.78665 6.40749 1.700843 -4.931542 -1.602387
7.01191 3.81255 2.00458 -0.735790 0.376832 -1.078210
10.05887 4.15638 4.24783 0.559061 -0.119773 -0.430943
6.65055 1.48755 8.77297 0.996855 -1.258508 1.408533
9.64372 1.55903 14.56475 0.088575 0.139792 -0.405091
7.19001 3.98481 11.03396 0.129745 -0.613717 0.461168
9.97698 4.17281 12.52896 0.313144 0.331785 0.180011
6.73051 6.66256 0.02241 0.719073 -0.248940 0.588372
9.77676 6.67326 6.79573 1.968473 2.984298 -0.285684
6.05876 9.65010 1.45555 -2.245314 -1.618254 0.402547
10.02240 9.58437 5.20675 0.955960 -0.440240 0.536211
7.09489 6.38519 8.92489 -1.908231 1.657933 1.492243
8.99023 7.03138 14.35567 1.997486 -0.045119 0.723596
6.78082 9.00767 11.19321 2.210534 0.083308 0.583131
9.73972 10.00154 12.45675 0.163573 -0.307034 -0.560096
8.04815 13.04909 15.66655 2.379059 0.942313 -0.771829
10.01621 12.21530 6.76144 0.487192 -0.222271 2.955190
6.37896 16.55795 2.34529 -1.618591 0.373774 -1.299005
7.28048 1.58527 4.11666 -2.005645 0.087105 0.070372
7.09579 13.61594 7.76505 0.346868 -1.843516 1.864040
10.46382 13.17035 13.94105 0.135409 -0.214355 0.207227
6.57730 15.69342 10.38957 0.707608 -0.878955 -0.529404
9.59447 15.92142 12.30598 0.398342 -0.355809 0.003521
12.48520 1.94903 16.78293 0.814812 1.017697 -1.356495
16.02397 1.43873 6.61771 0.304306 -0.078348 0.285488
12.97345 4.37046 2.17265 -0.665417 -0.481279 -1.642059
15.86368 3.83985 4.27278 1.263034 -0.256564 0.296484
13.43800 1.47212 8.95143 1.403562 0.185349 2.370023
15.24576 1.38188 14.76190 -0.684510 -0.573074 0.053490
12.79707 4.42222 10.67432 -0.624792 0.460619 -0.227243
14.98684 4.45810 13.25762 -2.419619 0.698152 0.190281
13.58781 7.26103 1.11479 0.688228 -0.909516 1.190481
15.95488 6.64773 5.90657 4.235467 0.595536 0.219933
12.95586 8.57749 4.05635 0.133136 4.284834 -2.318677
15.87317 9.80423 4.92784 0.659115 -0.343479 -0.942775
12.47203 7.05334 8.59815 -4.085326 2.333872 2.400903
15.51086 6.68283 15.65372 -0.385704 -0.355328 0.168687
12.18870 9.87487 10.27053 -2.343110 0.381862 -2.891395
16.31215 9.70950 14.27101 2.225924 -1.332426 2.315525
13.00905 13.74264 15.99206 1.330135 0.146114 -1.271362
15.55908 12.87129 6.47672 0.190248 0.610669 -0.069469
14.09994 14.92536 1.84253 0.335272 0.833764 -0.621359
16.05159 15.64088 4.31490 0.050640 -0.256155 -1.078718
12.71452 12.95791 8.67207 -0.748873 0.013144 0.400256
15.96181 12.85906 15.13264 0.213578 -0.353539 0.233113
12.74221 15.72438 10.85450 0.386178 0.530911 0.231777
15.55634 15.38886 12.82126 0.340354 -0.092703 -0.978071
0.33745 16.97267 1.02374 3.871231 0.444884 -0.138941
3.19323 2.99889 5.51017 3.803131 -1.097670 -0.590831
2.26416 2.50900 0.79881 -4.053979 -0.368042 0.847824
4.97412 5.58092 4.98513 -1.458314 -2.705193 2.012849
5.56510 2.98165 3.19405 -1.219541 7.180205 -0.499052
2.81720 0.57629 7.54428 0.188791 4.122075 0.349743
0.40340 2.60006 7.47357 0.044709 -3.901908 0.569075
0.91957 1.10287 10.22147 2.051807 -2.521825 -2.778410
3.98511 2.09305 12.97799 1.343126 1.944920 3.168698
3.04299 3.05554 9.23537 -3.842905 -0.947169 1.408166
4.06593 4.68441 14.77920 3.090013 3.340070 -3.362205
6.49646 4.10848 12.84537 -2.874752 -0.746323 -3.223578
3.80756 4.98155 11.62571 -0.755226 -3.920725 1.414016
2.18851 0.49788 15.28764 1.352137 2.521540 1.927970
16.53730 2.37356 15.99209 0.201738 -3.970033 -0.847004
0.42094 4.96771 0.90873 3.898412 -1.195065 -0.711104
4.81989 12.46964 4.30214 -3.016176 -1.147188 2.256459
4.24917 10.17111 1.98776 3.639636 0.766328 2.684727
2.09108 10.81419 4.20914 1.889169 -0.926460 -3.854422
3.25141 5.10788 7.45299 2.520750 3.290171 0.846988
1.46322 5.48616 9.85597 3.729846 -1.037321 -0.729065
3.09886 7.77925 14.06683 4.665373 -0.000127 1.151588
4.72174 10.71051 14.65426 -3.479550 -0.062632 -2.351724
5.83987 8.26290 12.69908 -3.387205 4.782160 -1.961732
3.28446 9.88908 11.90730 -1.488781 -2.113737 3.573806
2.91041 6.55332 16.80272 -0.205588 -1.700418 -3.844603
0.31267 6.41693 15.15984 -1.776174 -0.547545 4.529656
3.33688 15.05595 5.61002 3.130114 -1.125731 -2.310010
2.44897 14.65223 0.89805 -3.906738 -0.220151 1.293804
5.14126 0.53612 5.29151 -4.357468 -0.991327 1.266771
5.27915 15.27915 3.15243 -0.460770 3.843523 1.075856
2.75314 0.01684 3.15798 0.385673 -3.862848 0.280354
2.36206 12.28203 6.13182 1.982116 2.993989 2.792662
16.84119 13.64915 7.62881 1.057561 -3.321466 -1.823589
3.09632 13.44895 13.37563 2.176203 1.404779 1.667719
4.92212 16.27848 14.17778 -3.716506 1.317703 -1.788001
4.86034 14.87208 11.13982 0.984748 2.168546 1.779629
2.21470 16.42431 12.54162 1.344013 -2.325021 -2.572674
2.05566 11.95420 16.04103 2.224364 3.627293 0.389337
16.70327 14.04011 16.42638 1.619738 -3.942186 -1.219281
6.17148 16.63005 0.52232 1.181917 3.164495 1.974370
9.56552 2.59744 5.25934 -0.738434 2.932693 4.340432
7.90453 2.31238 1.09733 -5.082987 0.385325 -4.264827
10.91057 5.49892 5.58018 -3.836850 -0.977326 0.431926
11.54433 3.33321 3.09682 0.820934 3.605307 0.252796
8.43324 4.95507 3.12191 0.239967 0.169929 0.274441
8.18410 1.43340 7.69103 -3.160387 2.428742 0.084394
5.29530 2.54771 7.90800 -2.145670 -10.120541 3.068470
5.98250 16.76113 8.91047 2.391295 1.373583 2.486517
8.83128 2.86901 13.42668 4.032230 -0.026304 0.461526
7.18077 2.09274 10.55969 -1.149751 2.863177 -2.601920
10.41314 5.74971 13.71943 -2.985826 -0.740174 -1.075740
11.67092 3.31760 11.87510 -1.211345 3.757512 -0.898069
8.97408 4.70827 11.01875 -2.117218 -2.600965 2.870204
8.15482 0.52012 15.38290 0.557785 3.921293 0.885491
6.13607 4.84127 0.50492 2.490122 2.210244 1.329740
8.95820 7.96576 5.66817 3.755791 0.321431 1.365818
6.46175 7.75646 1.65147 -0.210976 1.221482 -3.392215
10.80279 10.47174 6.67423 -2.680043 1.676378 -2.213021
11.26673 9.37710 3.69111 1.123132 -1.135518 3.818147
8.48199 5.58373 7.81615 1.770306 15.124444 7.615858
5.79244 7.00881 7.72041 1.599924 -3.625803 0.036670
6.14371 4.99841 9.86936 4.214459 -0.079591 1.202642
9.69469 8.95115 14.20899 -0.922928 -1.378741 -2.558493
7.89428 7.69897 10.21333 -3.544876 -0.174823 -0.670241
10.88972 11.70078 12.64663 -2.834475 -0.315541 2.355269
10.59930 9.00764 11.05347 0.993157 3.910011 1.717098
7.91897 10.46440 11.86276 1.475463 -3.940246 -0.076407
8.62802 6.65645 16.34021 -2.945519 0.824041 -1.840444
5.69607 7.35992 15.60819 -2.101326 -3.079385 2.241808
6.71062 2.66728 5.42836 4.256220 -2.619744 -1.743413
5.95545 1.15508 3.01091 3.039988 -6.356361 -0.746349
8.21649 12.02427 7.52080 1.081242 3.283437 -0.804360
5.12518 13.11494 7.61327 1.545107 0.604048 -2.602322
9.08509 14.32843 13.26522 4.330458 1.385452 -1.137927
7.57189 14.23441 9.60959 -3.137263 1.663618 -1.719989
10.64603 0.23915 13.46161 -4.027343 0.182718 0.020095
10.75554 15.37451 10.79339 1.589889 1.729412 3.096711
7.80083 16.73358 11.66731 0.796088 -3.543936 -1.243663
9.77196 12.43084 15.46994 -2.059805 2.122441 -3.015860
14.91361 2.59403 5.48889 3.796733 0.314296 -0.265125
13.57692 3.43977 0.49673 -3.137485 -0.811033 1.857288
16.95318 5.10994 5.28488 -3.624930 -0.021615 -0.959818
0.10634 2.79581 3.13921 -0.204826 3.902376 -0.017162
14.55302 4.96200 3.27885 -0.710631 -4.006856 -1.048322
14.97021 0.54300 8.06848 -0.811846 3.727577 -1.418460
13.04279 0.66292 10.66451 0.504565 -2.355327 -2.965722
14.62130 2.52263 13.26553 2.065737 1.720920 2.951673
13.77722 3.38815 9.23627 -2.183483 -1.822840 2.378930
14.32688 5.37119 14.80647 3.290050 0.844619 -1.158924
14.17155 5.35231 11.70643 -1.136822 -4.223834 1.339480
13.59852 0.73915 15.68657 1.433606 3.926030 0.046868
10.82579 2.62692 15.86081 0.697697 -3.231540 -1.178962
12.24288 6.00316 1.66301 4.150856 -0.861713 0.512129
16.88526 8.34320 5.74028 -4.035595 0.341918 -1.711825
14.02481 8.52014 2.48158 -3.265985 -2.537966 0.604488
16.58601 11.57229 5.45181 -3.715282 -0.981651 1.448680
16.25738 9.74113 3.09063 2.535447 1.886708 3.243442
13.95763 9.60763 5.33369 1.520667 -1.436764 -3.242392
10.73366 7.61724 8.16424 -0.464810 -3.550719 -3.677473
11.62395 5.77587 9.82060 3.130005 -2.681894 -0.018702
15.02256 8.54078 15.24378 4.068864 -1.121149 -1.502304
12.60515 9.01812 8.58993 -0.822478 0.886660 3.129077
16.92615 11.19874 15.34003 -3.835623 0.302260 -2.411110
0.84491 8.80244 13.65518 -2.191181 3.272368 -1.353901
15.21096 6.41603 0.51969 -2.734482 2.506410 -2.271423
14.83882 14.34136 5.32047 3.526329 -0.590897 0.615790
13.96657 15.20288 16.91954 -1.527655 -2.758508 1.285229
16.95602 0.05545 5.49098 -3.509496 0.031698 0.081090
0.48638 14.73956 3.40530 -0.416966 4.105063 -0.511507
14.99989 16.35940 2.83952 0.298396 -3.465881 1.011639
14.04643 11.93321 7.52314 0.576213 3.680643 0.091097
11.17299 13.54967 7.62123 0.744137 -3.935477 0.223421
11.95142 11.85551 10.15083 2.149409 -1.216008 -3.096251
16.20266 13.57855 13.32814 -1.775792 2.196972 2.835810
13.63468 14.61702 9.42244 -3.524155 -1.050599 1.187148
16.27239 16.78565 14.08683 -3.390866 0.456498 -1.002341
16.34896 15.64719 11.05664 1.875040 0.693382 3.564698
13.54015 15.32009 12.64102 2.480168 0.952608 -3.216027
14.17159 12.39018 15.48122 1.828450 3.637870 -0.006794
12.03116 14.28453 14.40016 -1.328503 -3.102395 2.026418
2.77875 4.86819 2.92143 -0.187417 -2.606081 0.374237
0.64770 12.32750 1.86322 0.547698 0.707391 -0.171083
5.25516 2.11884 15.97937 0.368597 -2.314406 -0.302417
6.02038 3.95109 7.17276 -2.802574 5.261287 -0.411607
0.60757 11.31097 11.92918 3.807462 0.251181 -0.591698
4.67364 13.55996 16.06673 -0.093465 -0.163505 0.047757
2.13670 15.33610 9.62166 -1.702602 5.244033 1.183772
8.74731 10.79985 4.57832 0.786213 -3.638203 1.089801
8.65278 2.41726 3.14856 -0.714830 -3.100179 -0.234082
7.56152 14.93331 6.49983 1.772852 -2.124052 0.861991
11.91061 0.96105 1.27515 1.176669 -0.003641 -0.598931
12.56207 6.83437 4.66182 -8.600093 5.243807 -2.956493
13.56235 7.36840 10.09391 0.951561 -1.082438 -0.662827
13.63954 9.58267 11.43127 -3.305043 0.882859 0.380000
2.01900 3.93518 15.49539 -0.704341 0.990887 0.213487
0.80906 8.56616 10.60727 0.882473 -0.097005 1.221253
8.30054 4.36738 7.21986 2.977186 -3.235849 -1.257085
6.30808 10.14042 16.65742 -2.550844 -3.529252 -1.214337
8.18226 16.17861 2.73226 -0.192119 -1.102405 -3.164399
7.96877 0.00218 4.90492 -1.072067 2.077486 1.869554
4.05927 7.05623 9.69658 -1.739323 -0.174009 -0.226633
1.30193 3.16617 11.80381 2.050765 -1.006233 -0.815123
7.42240 6.80489 13.34794 1.811660 0.169166 1.224992
4.86616 9.23871 5.08209 -1.422878 -0.153515 1.042872
2.03061 9.37116 1.27114 -1.694143 -1.665767 0.528393
15.50875 6.31365 7.96759 0.275916 -0.825392 0.453538
1.59242 7.89384 7.67025 -0.893690 -1.224723 -0.311376
1.01926 10.76912 8.69663 -0.691125 0.834877 -0.856441
2.84319 13.68845 9.03212 2.876754 -6.762517 -3.138807
7.43307 10.75306 2.64650 -1.668234 -1.471596 -2.921604
7.04470 11.96854 0.19084 2.470736 5.252529 2.071395
9.76750 12.84047 4.73437 4.298597 5.916664 0.681463
8.09527 15.12637 16.16758 1.392197 -0.926490 0.598706
15.14277 13.10802 2.19199 0.620736 0.597535 -0.966632
5.33076 9.80865 9.85099 -0.271901 1.049699 0.716971
7.00947 12.79202 13.81853 -0.797419 -2.064681 -0.254148
12.11940 14.73045 2.60957 -0.635420 2.185274 0.776751
11.72534 1.30361 7.69657 0.755238 0.091568 -1.259574
0.10092 4.74405 13.15709 -3.110234 1.644268 1.734569
14.17627 6.67797 4.84227 13.606698 -0.693536 1.494217
15.29930 10.50436 12.58001 -0.137084 0.818219 4.475901
12.78536 8.35761 16.47336 0.710701 0.574411 -0.015645
11.62273 12.89829 0.35546 0.230625 0.216148 0.537450
3.28199 5.43099 2.15156 0.569644 0.186498 -0.672467
1.69482 12.45824 2.11810 1.571656 -0.604563 -0.243955
4.61904 2.41206 16.82938 -0.041262 -0.184271 0.030797
2.22380 5.59290 3.50029 -0.448444 0.258536 0.620999
0.24602 11.66841 1.10805 0.170253 -1.223559 -1.312506
5.57563 3.01668 15.46262 0.166499 0.300366 -0.274991
6.09915 8.98261 4.66510 0.525112 0.292048 -0.653984
2.28098 10.09636 0.17691 -0.258000 0.879936 -0.092938
15.01564 7.46104 8.51876 0.516219 0.171786 -0.877173
2.43861 8.88658 7.40551 0.881028 -0.124798 0.067476
2.01538 10.46579 9.57505 0.315960 1.013468 -0.546910
3.98017 12.97728 9.14060 0.962894 -1.571959 -0.644777
6.92746 11.99490 2.87975 -0.476640 -0.293803 0.071933
7.27709 12.53795 1.35252 1.153298 2.620308 0.460477
8.51028 13.23651 4.53541 -0.294647 -0.042233 0.334257
6.99032 15.70572 15.68662 -0.363102 -0.812135 -0.441570
14.43252 12.31347 2.96116 -1.209120 -0.047766 0.605859
5.89573 10.04030 8.65532 0.896171 -0.131525 0.004267
6.88920 13.94050 13.15910 0.292868 0.722296 0.368314
11.94467 13.48711 3.05278 0.650778 -0.433970 -0.045485
10.64580 1.04587 8.43365 -0.021776 -0.108853 0.917447
0.34676 5.84126 12.43198 -0.558261 0.403895 -0.235780
13.52775 5.52786 5.10904 3.817742 -2.625354 2.039839
16.00462 10.25860 11.49725 0.604991 -0.603603 0.040574
11.49038 8.11396 16.36472 -0.911784 -0.674266 0.594108
11.72577 11.56406 0.28243 0.402565 -0.355885 -0.757179
6.97698 4.06492 6.73849 -2.133077 0.281662 -0.725834
6.05457 3.77888 8.24544 1.027613 2.346416 0.851517
5.55003 3.09613 6.67139 -0.008661 1.966600 -2.654374
16.95671 11.45241 12.73902 -0.067509 1.055456 0.961232
1.38492 12.07432 11.97687 0.421935 0.345452 -0.070576
0.07462 11.41381 11.00512 -0.198485 0.425741 -0.707685
5.73380 13.51136 15.74924 -0.904131 0.271033 0.035073
4.30827 14.59732 16.02076 -0.108254 -0.128876 -0.127856
4.61055 13.21714 0.10804 -0.078374 0.063212 0.004315
1.48479 14.58529 9.19239 -2.554252 1.315979 0.537570
2.51376 16.00238 8.83456 0.026085 0.271757 0.002246
2.98292 14.87597 10.13670 0.226746 1.985614 2.157369
7.85616 10.27946 4.26528 -0.225239 -1.140844 1.354135
8.48039 11.47761 5.34904 -1.227699 -0.703990 0.947758
9.16456 11.38989 3.74663 -0.360590 -1.582730 -0.086103
9.56555 2.39945 3.75270 -0.033392 -0.789800 -0.985951
8.81321 1.86411 2.21478 0.741390 -0.047681 0.625964
8.40425 3.45693 2.98172 0.871110 0.108995 0.147634
6.93060 15.51065 7.13691 -1.407397 0.636205 1.397165
7.34990 14.08543 5.84013 -0.484228 -0.751515 0.004257
6.96202 15.45432 5.74788 -0.417231 0.458072 -0.533986
12.60928 1.13201 2.11584 -0.181923 -0.044122 -0.228067
10.92722 1.29362 1.52911 -0.826093 0.292955 0.297681
11.90007 16.89915 1.02504 -0.080823 -0.224110 -0.155695
13.04531 6.08862 3.99102 -3.691000 -0.275420 -2.438423
12.92366 6.74370 5.70024 -3.419977 0.754385 1.824337
11.47675 6.69352 4.66806 -0.968510 -0.599750 0.211877
14.08324 8.29048 9.96058 0.664179 0.041681 -0.644179
12.92895 7.42987 10.97715 -0.503007 -0.489176 -0.380541
14.25459 6.55820 10.20478 0.561565 -0.607460 0.338236
13.42595 10.09291 12.40440 -1.160275 -0.456187 -1.126291
13.79514 8.54717 11.61485 0.252904 -0.129072 0.972809
14.52557 9.99549 10.99864 -0.626999 0.045160 -1.704108
2.25480 4.20559 14.46044 -0.539944 -0.274021 0.375643
2.89991 3.58032 16.01226 0.039922 -0.034421 0.061654
1.25888 3.17547 15.51421 -0.834539 -0.122664 -0.176730
1.36053 7.62205 10.56412 -0.287898 -0.167410 0.165851
16.74160 8.36589 10.69369 -0.279527 -0.154464 0.021095
1.01369 9.08177 9.66162 -0.377752 -0.826346 0.497763
7.87851 5.14471 6.53112 -0.617876 -1.615128 -3.725939
7.70961 4.30001 8.14751 -0.558549 -3.052073 1.046721
9.39962 4.56309 7.41516 2.253844 -3.339963 -1.488547
5.67756 11.04748 16.42265 -0.292948 -2.221529 -0.573184
7.35640 10.35248 16.45893 0.261736 -1.693253 -0.656473
5.96470 9.32002 16.03935 -0.256577 -0.598616 -0.459249
8.72290 15.96929 1.80738 -0.011274 -0.251216 -0.452459
8.65898 0.01707 3.21598 0.264720 -0.242629 -1.073037
8.23053 15.30877 3.37744 0.460457 -0.411699 -0.247409
9.02107 16.92367 4.68724 0.503702 -0.248246 0.741162
7.42245 16.14598 4.49725 0.075915 0.605270 0.689646
7.82381 0.05717 5.97470 0.134128 0.247422 0.360275
4.82934 6.31609 9.81499 -0.020949 -0.316307 0.405385
4.46200 7.90417 9.14626 -0.342930 -0.154783 0.103785
3.67839 7.35365 10.67924 0.045092 0.126725 0.053640
1.42711 2.09143 11.65895 0.363632 0.095600 -0.075592
1.58844 3.37909 12.84710 0.312439 -0.498465 -0.662730
0.26848 3.44148 11.62298 0.201851 -0.593560 -0.641302
6.56170 6.89832 14.02786 0.660840 -0.038164 -0.400551
7.41756 7.55095 12.54113 0.927110 -0.700219 0.570344
7.42942 5.84768 12.88945 0.155515 -0.973623 -0.241574
-----------------------------------------------------------------------------------
total drift: 0.038311 0.029547 -0.064350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.1725301587 eV
energy without entropy= -1800.1186835066 energy(sigma->0) = -1800.15458127
d Force = 0.3777660E-01[ 0.377E-01, 0.378E-01] d Energy = 0.3776994E-01 0.666E-05
d Force =-0.4105528E-01[-0.412E-01,-0.409E-01] d Ewald =-0.4105517E-01-0.113E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.39E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 107 -------------------------------------------
--------------------------------------------
Iteration 107( 1) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 107( 2) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 107( 3) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 107( 4) number of electron 1312.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.6831499 -504.2398214 -539.9168188 -5.5957701 -3.6338619 39.1355393
in kB -172.7348534 -164.4375353 -176.0721529 -1.8248353 -1.1850379 12.7624820
external PRESSURE = -171.0815139 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.14 kB
total pressure = -167.95 kB
Total+kin. -169.501 -161.297 -173.040 -2.102 -0.947 12.760
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12410 1.34173 16.78482 0.189372 -0.686839 0.035384
4.13782 1.63341 6.54874 -2.267940 -0.945603 -1.458441
1.37955 3.74802 1.97390 -1.208943 -0.291817 -0.727228
4.15860 4.05758 4.13683 0.846360 0.483668 1.267380
1.77551 1.76775 8.61619 -0.005886 0.959610 0.075003
4.09054 1.03183 14.66353 -0.962456 -0.754505 -1.353249
2.40361 4.13066 10.64690 0.722103 0.876548 -1.577761
4.57948 3.98408 13.03414 0.265575 -0.078533 -0.438785
1.39616 5.47992 16.38595 -1.161129 1.115458 0.754161
4.99589 5.44560 6.84450 -2.446372 1.347871 -1.070114
0.97927 10.59776 2.66091 -0.658546 -0.137624 2.196078
3.99434 10.73347 3.83835 -1.131163 1.023308 -1.788164
2.63077 6.34677 8.69330 0.754293 -2.329080 -0.134584
3.99839 6.59596 15.27503 -0.752323 0.381525 0.536010
1.39961 9.61953 12.04547 1.121890 -0.683292 1.716462
4.21281 9.19406 13.33950 -0.227957 0.325998 -0.562489
1.24313 13.26356 0.27418 -0.174951 1.168658 -0.988321
4.00890 13.25906 5.88337 -1.362410 -0.480707 -0.234633
1.52696 15.85462 2.12632 -0.332925 0.233181 -0.125503
4.10474 16.17442 4.30088 -0.346461 0.053332 -0.373982
1.48780 12.63325 7.77630 -0.663178 -0.317035 -3.321956
3.63097 12.44644 15.00137 -1.519155 -0.780128 -1.338081
1.20504 16.34076 10.87240 -2.717388 2.444150 2.575162
3.83619 15.29450 12.83334 -0.679254 -0.105887 0.264645
6.87911 1.21216 16.74681 0.820096 -0.842979 0.202910
8.16561 2.78662 6.40744 1.701789 -4.930518 -1.600069
7.01191 3.81252 2.00455 -0.734104 0.376140 -1.076834
10.05883 4.15638 4.24781 0.559529 -0.119822 -0.430676
6.65050 1.48754 8.77302 0.996617 -1.256967 1.406871
9.64368 1.55907 14.56475 0.088595 0.138983 -0.404945
7.19000 3.98482 11.03397 0.129331 -0.613974 0.461107
9.97702 4.17281 12.52895 0.312816 0.332151 0.179896
6.73051 6.66257 0.02241 0.719534 -0.249156 0.588360
9.77675 6.67330 6.79573 1.965759 2.982026 -0.284431
6.05874 9.65008 1.45558 -2.243581 -1.617299 0.401572
10.02238 9.58436 5.20681 0.957597 -0.440764 0.534534
7.09490 6.38520 8.92496 -1.907664 1.655980 1.490176
8.99018 7.03136 14.35570 1.998143 -0.044301 0.723915
6.78082 9.00765 11.19320 2.209630 0.084206 0.583725
9.73975 10.00150 12.45670 0.163759 -0.305433 -0.559026
8.04815 13.04908 15.66660 2.382451 0.942563 -0.773689
10.01621 12.21532 6.76153 0.486442 -0.222170 2.952515
6.37894 16.55795 2.34529 -1.617358 0.374559 -1.299182
7.28050 1.58529 4.11666 -2.005267 0.085389 0.070034
7.09577 13.61587 7.76506 0.346404 -1.842803 1.863595
10.46385 13.17039 13.94099 0.137773 -0.213985 0.211290
6.57734 15.69346 10.38957 0.707843 -0.878934 -0.528148
9.59445 15.92139 12.30600 0.398685 -0.357217 0.004517
12.48520 1.94903 16.78290 0.815235 1.016264 -1.355320
16.02400 1.43871 6.61768 0.304330 -0.079371 0.285215
12.97342 4.37044 2.17263 -0.665700 -0.480516 -1.642087
15.86368 3.83984 4.27280 1.262590 -0.257543 0.296727
13.43802 1.47210 8.95140 1.402840 0.185172 2.369434
15.24576 1.38187 14.76186 -0.685043 -0.573184 0.053681
12.79706 4.42227 10.67431 -0.625026 0.460091 -0.228353
14.98682 4.45808 13.25763 -2.418393 0.698384 0.190823
13.58786 7.26105 1.11481 0.686829 -0.908489 1.189065
15.95490 6.64778 5.90660 4.236546 0.596500 0.222438
12.95587 8.57753 4.05642 0.130753 4.285031 -2.321469
15.87322 9.80419 4.92786 0.658044 -0.342673 -0.943282
12.47196 7.05338 8.59813 -4.084111 2.333866 2.402174
15.51088 6.68284 15.65368 -0.386560 -0.354527 0.169548
12.18870 9.87488 10.27052 -2.343251 0.380678 -2.890772
16.31220 9.70949 14.27098 2.225399 -1.331511 2.316000
13.00906 13.74262 15.99205 1.326199 0.144210 -1.265860
15.55909 12.87126 6.47671 0.190114 0.612660 -0.070462
14.09998 14.92535 1.84250 0.329063 0.833042 -0.620932
16.05161 15.64086 4.31494 0.047824 -0.255732 -1.081547
12.71448 12.95792 8.67211 -0.747425 0.013385 0.399809
15.96178 12.85904 15.13263 0.210040 -0.353848 0.234778
12.74223 15.72436 10.85449 0.385908 0.531404 0.232846
15.55635 15.38886 12.82127 0.340199 -0.093204 -0.978215
0.33745 16.97268 1.02378 3.871692 0.445088 -0.139578
3.19327 2.99895 5.51020 3.802896 -1.098028 -0.591000
2.26409 2.50899 0.79876 -4.053702 -0.368394 0.847712
4.97412 5.58084 4.98514 -1.458541 -2.704645 2.011780
5.56503 2.98170 3.19410 -1.218867 7.177794 -0.499103
2.81721 0.57630 7.54426 0.189213 4.122407 0.349375
0.40341 2.60000 7.47364 0.044899 -3.901471 0.568814
0.91953 1.10284 10.22147 2.051976 -2.520493 -2.778523
3.98512 2.09305 12.97801 1.342814 1.944867 3.168730
3.04298 3.05552 9.23539 -3.842878 -0.947179 1.407811
4.06593 4.68452 14.77920 3.089587 3.339890 -3.361593
6.49641 4.10848 12.84535 -2.874503 -0.746292 -3.223498
3.80751 4.98156 11.62575 -0.754784 -3.921027 1.414065
2.18853 0.49785 15.28761 1.352342 2.521468 1.928032
16.53738 2.37355 15.99205 0.201625 -3.970252 -0.846644
0.42098 4.96772 0.90874 3.898105 -1.195086 -0.710631
4.81988 12.46969 4.30219 -3.015850 -1.147302 2.256199
4.24912 10.17116 1.98781 3.639793 0.766430 2.685046
2.09109 10.81420 4.20911 1.889493 -0.926645 -3.854196
3.25139 5.10791 7.45298 2.521207 3.289919 0.846718
1.46323 5.48617 9.85599 3.729705 -1.037679 -0.729127
3.09890 7.77928 14.06681 4.665476 -0.000129 1.152113
4.72176 10.71057 14.65430 -3.479993 -0.062149 -2.351411
5.83983 8.26299 12.69900 -3.385131 4.780308 -1.960522
3.28446 9.88910 11.90730 -1.488898 -2.114101 3.574111
2.91040 6.55327 16.80266 -0.205429 -1.699702 -3.843698
0.31269 6.41693 15.15992 -1.776144 -0.547442 4.529583
3.33692 15.05600 5.61001 3.130022 -1.125769 -2.310514
2.44900 14.65215 0.89806 -3.906746 -0.219739 1.293719
5.14122 0.53620 5.29150 -4.357448 -0.991275 1.266769
5.27917 15.27918 3.15239 -0.460896 3.843171 1.075881
2.75316 0.01678 3.15789 0.385828 -3.862457 0.280702
2.36203 12.28205 6.13184 1.982672 2.993951 2.791182
16.84117 13.64911 7.62881 1.057242 -3.321510 -1.823796
3.09631 13.44899 13.37563 2.176150 1.405055 1.667905
4.92214 16.27855 14.17773 -3.717099 1.317583 -1.787616
4.86037 14.87209 11.13989 0.984774 2.168886 1.779584
2.21469 16.42428 12.54157 1.344462 -2.324821 -2.571481
2.05568 11.95419 16.04105 2.224454 3.626914 0.389738
16.70331 14.04008 16.42638 1.621196 -3.941769 -1.218818
6.17149 16.63010 0.52227 1.181543 3.164543 1.974817
9.56546 2.59744 5.25942 -0.738231 2.933111 4.337796
7.90452 2.31241 1.09726 -5.082646 0.385724 -4.263669
10.91055 5.49892 5.58012 -3.836642 -0.977403 0.430019
11.54432 3.33322 3.09680 0.820063 3.605425 0.253166
8.43326 4.95507 3.12194 0.240387 0.169825 0.275101
8.18412 1.43345 7.69110 -3.160851 2.428751 0.083611
5.29531 2.54763 7.90802 -2.143202 -10.119163 3.066063
5.98253 16.76125 8.91043 2.391216 1.372626 2.487003
8.83126 2.86904 13.42673 4.032490 -0.026388 0.461614
7.18075 2.09275 10.55969 -1.150009 2.863144 -2.602161
10.41315 5.74973 13.71942 -2.985543 -0.740874 -1.075996
11.67095 3.31762 11.87510 -1.211536 3.757660 -0.897630
8.97408 4.70824 11.01873 -2.117055 -2.600642 2.870628
8.15486 0.52016 15.38290 0.557982 3.921329 0.885304
6.13608 4.84125 0.50494 2.490294 2.209970 1.329998
8.95814 7.96572 5.66818 3.756079 0.321550 1.366415
6.46177 7.75648 1.65147 -0.211743 1.221119 -3.391797
10.80278 10.47175 6.67418 -2.679921 1.676191 -2.211872
11.26672 9.37710 3.69105 1.122988 -1.135702 3.820394
8.48190 5.58376 7.81620 1.765938 15.108693 7.609589
5.79242 7.00876 7.72043 1.600600 -3.625243 0.036912
6.14365 4.99842 9.86940 4.215371 -0.079365 1.202305
9.69468 8.95111 14.20903 -0.923366 -1.379720 -2.559188
7.89428 7.69899 10.21335 -3.544687 -0.175444 -0.670734
10.88977 11.70079 12.64665 -2.834761 -0.316514 2.353557
10.59928 9.00766 11.05345 0.993405 3.909700 1.716822
7.91895 10.46437 11.86269 1.475436 -3.940595 -0.076696
8.62806 6.65642 16.34017 -2.945924 0.823522 -1.840734
5.69607 7.35988 15.60815 -2.101375 -3.078911 2.242245
6.71067 2.66729 5.42839 4.255539 -2.620289 -1.744489
5.95551 1.15497 3.01085 3.039051 -6.352968 -0.745498
8.21654 12.02419 7.52075 1.081559 3.283315 -0.803595
5.12516 13.11495 7.61325 1.546481 0.603711 -2.603272
9.08510 14.32852 13.26522 4.329195 1.386448 -1.139156
7.57189 14.23438 9.60968 -3.136958 1.663799 -1.720518
10.64603 0.23917 13.46158 -4.027556 0.183291 0.020354
10.75555 15.37446 10.79348 1.589829 1.729484 3.095730
7.80081 16.73355 11.66731 0.795818 -3.543582 -1.244089
9.77190 12.43088 15.46988 -2.061633 2.122598 -3.016052
14.91368 2.59400 5.48887 3.796645 0.315068 -0.265296
13.57690 3.43971 0.49669 -3.137326 -0.810305 1.857312
16.95317 5.10991 5.28491 -3.626078 -0.019686 -0.960127
0.10643 2.79576 3.13929 -0.205037 3.902846 -0.018061
14.55302 4.96191 3.27882 -0.710464 -4.006485 -1.047565
14.97021 0.54296 8.06843 -0.811656 3.727829 -1.418154
13.04278 0.66289 10.66448 0.504661 -2.355392 -2.965421
14.62133 2.52265 13.26564 2.065450 1.720676 2.951245
13.77715 3.38819 9.23620 -2.182897 -1.822473 2.379349
14.32694 5.37118 14.80651 3.289565 0.844278 -1.159460
14.17158 5.35234 11.70642 -1.137128 -4.224087 1.339942
13.59844 0.73924 15.68657 1.434222 3.926213 0.046331
10.82581 2.62689 15.86087 0.697443 -3.231024 -1.179397
12.24287 6.00318 1.66305 4.151131 -0.863133 0.512465
16.88523 8.34314 5.74028 -4.035320 0.341699 -1.712065
14.02476 8.52023 2.48161 -3.264737 -2.538837 0.605430
16.58595 11.57236 5.45180 -3.715015 -0.982816 1.448919
16.25734 9.74115 3.09068 2.536110 1.886049 3.243632
13.95766 9.60757 5.33370 1.520991 -1.437642 -3.241833
10.73362 7.61722 8.16425 -0.464736 -3.550344 -3.677659
11.62397 5.77582 9.82060 3.129951 -2.681381 -0.018481
15.02262 8.54080 15.24379 4.069176 -1.121732 -1.502641
12.60515 9.01812 8.58992 -0.822301 0.886452 3.129142
16.92611 11.19876 15.34004 -3.834540 0.301427 -2.411662
0.84494 8.80244 13.65516 -2.191211 3.272234 -1.353814
15.21090 6.41605 0.51963 -2.733139 2.505967 -2.270522
14.83883 14.34133 5.32046 3.526965 -0.591586 0.616950
13.96655 15.20286 16.91965 -1.525282 -2.756832 1.283891
16.95600 0.05546 5.49098 -3.508964 0.032043 0.081573
0.48637 14.73963 3.40534 -0.415400 4.104576 -0.511934
14.99992 16.35932 2.83949 0.300890 -3.464633 1.013109
14.04638 11.93326 7.52316 0.575711 3.679948 0.091637
11.17298 13.54964 7.62120 0.743553 -3.935868 0.224047
11.95151 11.85554 10.15088 2.149068 -1.215882 -3.096892
16.20266 13.57860 13.32818 -1.775363 2.197431 2.834483
13.63462 14.61700 9.42241 -3.524210 -1.051115 1.187112
16.27234 16.78567 14.08676 -3.390652 0.456966 -1.001921
16.34893 15.64727 11.05663 1.874788 0.693049 3.565264
13.54015 15.32015 12.64097 2.479817 0.952243 -3.216006
14.17158 12.39020 15.48124 1.832079 3.637241 -0.008869
12.03113 14.28453 14.40016 -1.329599 -3.101277 2.022458
2.77880 4.86816 2.92145 -0.188890 -2.606986 0.373418
0.64781 12.32752 1.86323 0.547362 0.705622 -0.171588
5.25517 2.11879 15.97937 0.365631 -2.314115 -0.299165
6.02041 3.95125 7.17271 -2.806759 5.256002 -0.411703
0.60764 11.31099 11.92918 3.816296 0.250075 -0.597423
4.67359 13.55995 16.06665 -0.089685 -0.159505 0.050554
2.13668 15.33618 9.62169 -1.699852 5.248600 1.188368
8.74735 10.79977 4.57836 0.789116 -3.640443 1.082017
8.65282 2.41719 3.14849 -0.712021 -3.100829 -0.233918
7.56153 14.93326 6.49981 1.773137 -2.127267 0.854942
11.91065 0.96106 1.27513 1.184664 -0.004931 -0.598760
12.56193 6.83431 4.66177 -8.582793 5.238652 -2.953310
13.56236 7.36838 10.09397 0.942492 -1.084877 -0.662421
13.63953 9.58264 11.43124 -3.311955 0.890717 0.386811
2.01899 3.93516 15.49531 -0.704641 0.995312 0.213642
0.80901 8.56617 10.60730 0.883941 -0.098889 1.217758
8.30060 4.36736 7.21987 2.982239 -3.224279 -1.254313
6.30810 10.14034 16.65741 -2.555606 -3.522295 -1.214164
8.18226 16.17868 2.73226 -0.192620 -1.103960 -3.167346
7.96877 0.00207 4.90500 -1.076941 2.079504 1.865757
4.05931 7.05619 9.69664 -1.743446 -0.171229 -0.227512
1.30202 3.16622 11.80375 2.052526 -1.008992 -0.810498
7.42234 6.80482 13.34796 1.811220 0.178921 1.227641
4.86622 9.23872 5.08204 -1.425913 -0.152998 1.044134
2.03065 9.37113 1.27122 -1.694572 -1.664982 0.527612
15.50872 6.31361 7.96761 0.273593 -0.820317 0.455418
1.59242 7.89384 7.67024 -0.894022 -1.225227 -0.311279
1.01924 10.76911 8.69660 -0.687360 0.834152 -0.853123
2.84325 13.68843 9.03209 2.883542 -6.767869 -3.137175
7.43308 10.75308 2.64650 -1.670682 -1.466917 -2.919367
7.04471 11.96856 0.19082 2.467333 5.248143 2.067759
9.76752 12.84047 4.73440 4.299064 5.915733 0.682863
8.09525 15.12641 16.16758 1.391632 -0.926820 0.598782
15.14275 13.10802 2.19191 0.625579 0.599970 -0.969890
5.33070 9.80863 9.85101 -0.270901 1.049408 0.715660
7.00952 12.79200 13.81856 -0.797405 -2.067290 -0.253238
12.11938 14.73047 2.60953 -0.633156 2.188254 0.777644
11.72534 1.30366 7.69655 0.755689 0.092071 -1.260341
0.10091 4.74410 13.15711 -3.109924 1.643071 1.733708
14.17633 6.67795 4.84229 13.589935 -0.696849 1.490427
15.29936 10.50436 12.58004 -0.140055 0.819443 4.480041
12.78537 8.35757 16.47337 0.715703 0.574127 -0.015342
11.62277 12.89831 0.35545 0.232510 0.216569 0.535989
3.28172 5.43116 2.15157 0.571126 0.186705 -0.673476
1.69498 12.45820 2.11797 1.572168 -0.604869 -0.243684
4.61904 2.41194 16.82957 -0.039216 -0.184834 0.027536
2.22374 5.59280 3.50021 -0.449440 0.259390 0.622656
0.24653 11.66816 1.10804 0.170347 -1.222966 -1.312692
5.57554 3.01663 15.46259 0.166686 0.301273 -0.274987
6.09905 8.98261 4.66496 0.528333 0.291325 -0.655218
2.28077 10.09650 0.17702 -0.257882 0.879210 -0.092882
15.01569 7.46129 8.51888 0.518097 0.166816 -0.879429
2.43864 8.88652 7.40555 0.881449 -0.124000 0.067291
2.01571 10.46593 9.57503 0.311569 1.013769 -0.550079
3.98030 12.97706 9.14042 0.957453 -1.571855 -0.646594
6.92742 11.99516 2.87964 -0.474815 -0.298093 0.070987
7.27706 12.53804 1.35231 1.153730 2.621344 0.463478
8.51033 13.23646 4.53537 -0.295781 -0.041995 0.334434
6.99019 15.70546 15.68660 -0.363267 -0.811506 -0.441428
14.43273 12.31347 2.96095 -1.212158 -0.050970 0.609183
5.89564 10.04034 8.65528 0.895635 -0.131784 0.005436
6.88884 13.94025 13.15899 0.292541 0.724836 0.367332
11.94472 13.48715 3.05270 0.650705 -0.434971 -0.046054
10.64586 1.04555 8.43355 -0.022262 -0.109172 0.917883
0.34646 5.84134 12.43196 -0.558037 0.403920 -0.235802
13.52797 5.52777 5.10929 3.815276 -2.621212 2.037638
16.00464 10.25868 11.49748 0.607535 -0.605015 0.035619
11.49060 8.11369 16.36458 -0.915405 -0.675213 0.593646
11.72601 11.56410 0.28230 0.402337 -0.355504 -0.757870
6.97681 4.06485 6.73822 -2.128738 0.283303 -0.725699
6.05424 3.77915 8.24541 1.027123 2.344794 0.850476
5.55005 3.09636 6.67111 -0.009239 1.967595 -2.649949
16.95728 11.45261 12.73896 -0.076371 1.056438 0.971420
1.38507 12.07429 11.97675 0.422272 0.344675 -0.071006
0.07460 11.41401 11.00534 -0.200562 0.425788 -0.711487
5.73395 13.51143 15.74924 -0.908734 0.271481 0.035756
4.30811 14.59742 16.02102 -0.106752 -0.132699 -0.128315
4.61057 13.21698 0.10797 -0.078324 0.063573 0.002929
1.48476 14.58544 9.19237 -2.552181 1.316085 0.537876
2.51386 16.00260 8.83464 0.024579 0.269124 0.004533
2.98295 14.87637 10.13706 0.220712 1.985597 2.151185
7.85615 10.27952 4.26553 -0.226215 -1.141801 1.351929
8.48039 11.47741 5.34880 -1.228931 -0.697312 0.955137
9.16463 11.39000 3.74672 -0.361467 -1.584998 -0.085005
9.56558 2.39931 3.75277 -0.034600 -0.791202 -0.986411
8.81324 1.86383 2.21472 0.740839 -0.044666 0.628382
8.40465 3.45704 2.98206 0.867953 0.108424 0.144291
6.93066 15.51052 7.13680 -1.410175 0.638501 1.400074
7.34992 14.08518 5.84022 -0.483731 -0.748501 0.005988
6.96195 15.45432 5.74777 -0.414761 0.455464 -0.531489
12.60950 1.13199 2.11587 -0.185244 -0.044812 -0.231421
10.92743 1.29379 1.52888 -0.831384 0.294339 0.299959
11.90008 16.89914 1.02499 -0.081019 -0.222797 -0.155025
13.04518 6.08839 3.99081 -3.690113 -0.272544 -2.432466
12.92334 6.74396 5.70043 -3.416886 0.752183 1.820146
11.47653 6.69349 4.66822 -0.968513 -0.599661 0.212354
14.08315 8.29027 9.96064 0.667859 0.048533 -0.644824
12.92880 7.42987 10.97711 -0.502272 -0.488507 -0.380736
14.25438 6.55819 10.20491 0.564913 -0.610929 0.338336
13.42569 10.09298 12.40453 -1.157498 -0.458601 -1.131936
13.79540 8.54743 11.61502 0.252874 -0.137452 0.973193
14.52534 9.99548 10.99866 -0.621107 0.048663 -1.705706
2.25471 4.20575 14.46039 -0.539259 -0.274480 0.375845
2.89978 3.58044 16.01234 0.042568 -0.035535 0.061872
1.25895 3.17551 15.51415 -0.836949 -0.125121 -0.176797
1.36063 7.62210 10.56374 -0.288967 -0.166586 0.167850
16.74156 8.36576 10.69359 -0.279397 -0.154406 0.021166
1.01376 9.08166 9.66157 -0.378565 -0.824978 0.498576
7.87826 5.14460 6.53070 -0.612701 -1.617766 -3.717119
7.70946 4.29941 8.14752 -0.552826 -3.046240 1.042406
9.40021 4.56292 7.41489 2.240407 -3.336562 -1.488478
5.67716 11.04742 16.42238 -0.286094 -2.226210 -0.570158
7.35638 10.35239 16.45870 0.260705 -1.692484 -0.656190
5.96457 9.31983 16.03962 -0.256255 -0.598953 -0.459990
8.72296 15.96936 1.80739 -0.011895 -0.251531 -0.452216
8.65918 0.01697 3.21584 0.265295 -0.239567 -1.069923
8.23050 15.30884 3.37734 0.460747 -0.413245 -0.246224
9.02098 16.92361 4.68748 0.507344 -0.249161 0.739252
7.42228 16.14597 4.49722 0.076886 0.605743 0.689911
7.82369 0.05716 5.97467 0.133532 0.247313 0.363470
4.82932 6.31617 9.81502 -0.017772 -0.319848 0.405868
4.46196 7.90396 9.14601 -0.342766 -0.153666 0.105104
3.67829 7.35353 10.67929 0.045998 0.127504 0.052575
1.42707 2.09140 11.65911 0.363421 0.096832 -0.076961
1.58884 3.37884 12.84711 0.309980 -0.496619 -0.664699
0.26864 3.44161 11.62294 0.200165 -0.593107 -0.640685
6.56173 6.89835 14.02812 0.661873 -0.037431 -0.403654
7.41795 7.55064 12.54082 0.924758 -0.700071 0.572583
7.42934 5.84784 12.88956 0.155311 -0.982759 -0.244620
-----------------------------------------------------------------------------------
total drift: 0.038458 0.031082 -0.064880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.2106547198 eV
energy without entropy= -1800.1577922578 energy(sigma->0) = -1800.19303390
d Force = 0.3811092E-01[ 0.381E-01, 0.382E-01] d Energy = 0.3812456E-01-0.136E-04
d Force =-0.4040897E-01[-0.405E-01,-0.403E-01] d Ewald =-0.4040921E-01 0.235E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.39E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 108 -------------------------------------------
--------------------------------------------
Iteration 108( 1) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 108( 2) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 108( 3) number of electron 1312.0000231 magnetization
--------------------------------------------
Iteration 108( 4) number of electron 1312.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.7064407 -504.2789996 -539.9612914 -5.5939005 -3.6298735 39.1445154
in kB -172.7424488 -164.4503116 -176.0866559 -1.8242256 -1.1837372 12.7654092
external PRESSURE = -171.0931388 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.14 kB
total pressure = -167.95 kB
Total+kin. -169.501 -161.298 -173.049 -2.103 -0.944 12.764
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12412 1.34167 16.78484 0.189178 -0.686039 0.035315
4.13778 1.63340 6.54875 -2.266004 -0.944805 -1.456823
1.37951 3.74799 1.97390 -1.208602 -0.292235 -0.726767
4.15858 4.05759 4.13680 0.848060 0.482476 1.267669
1.77551 1.76776 8.61624 -0.006434 0.959315 0.074784
4.09049 1.03182 14.66354 -0.962154 -0.754679 -1.353129
2.40361 4.13061 10.64689 0.722847 0.877302 -1.578841
4.57941 3.98410 13.03409 0.266037 -0.078317 -0.438579
1.39618 5.47991 16.38599 -1.162050 1.115069 0.752496
4.99591 5.44558 6.84446 -2.447253 1.349278 -1.070066
0.97926 10.59778 2.66091 -0.658924 -0.136927 2.197113
3.99436 10.73349 3.83836 -1.131508 1.023861 -1.789042
2.63080 6.34682 8.69331 0.754200 -2.330783 -0.134295
3.99840 6.59599 15.27503 -0.752090 0.380398 0.535390
1.39956 9.61950 12.04543 1.122675 -0.682730 1.717003
4.21282 9.19403 13.33954 -0.228538 0.326306 -0.564201
1.24310 13.26355 0.27417 -0.174971 1.169171 -0.988213
4.00894 13.25905 5.88334 -1.363188 -0.480255 -0.234087
1.52692 15.85462 2.12630 -0.332205 0.233361 -0.125056
4.10466 16.17440 4.30087 -0.346404 0.053834 -0.373944
1.48782 12.63325 7.77626 -0.663859 -0.316349 -3.320766
3.63102 12.44647 15.00137 -1.520423 -0.781007 -1.339515
1.20507 16.34075 10.87240 -2.718753 2.444769 2.575290
3.83613 15.29455 12.83336 -0.678866 -0.106123 0.264032
6.87906 1.21218 16.74682 0.820671 -0.843088 0.202754
8.16561 2.78660 6.40740 1.703395 -4.929730 -1.597326
7.01191 3.81249 2.00453 -0.732632 0.376864 -1.075657
10.05879 4.15638 4.24779 0.559613 -0.118548 -0.430785
6.65045 1.48753 8.77306 0.995981 -1.255469 1.404944
9.64365 1.55910 14.56474 0.087731 0.137899 -0.405555
7.19000 3.98483 11.03399 0.128970 -0.614627 0.460899
9.97705 4.17280 12.52894 0.312831 0.332710 0.179573
6.73051 6.66257 0.02241 0.720758 -0.249271 0.588720
9.77674 6.67334 6.79572 1.963246 2.980442 -0.283743
6.05872 9.65007 1.45561 -2.240550 -1.616313 0.400688
10.02236 9.58436 5.20686 0.959242 -0.440933 0.531727
7.09490 6.38521 8.92502 -1.906875 1.653380 1.487723
8.99013 7.03134 14.35573 1.998331 -0.044234 0.725789
6.78082 9.00764 11.19319 2.208759 0.084512 0.584433
9.73977 10.00146 12.45665 0.163456 -0.305856 -0.557837
8.04815 13.04907 15.66665 2.382197 0.943325 -0.772859
10.01620 12.21534 6.76163 0.485838 -0.222925 2.949577
6.37892 16.55795 2.34529 -1.617059 0.374993 -1.299210
7.28052 1.58531 4.11667 -2.004798 0.083600 0.069790
7.09574 13.61581 7.76507 0.346304 -1.842039 1.863563
10.46388 13.17043 13.94094 0.136943 -0.214202 0.212351
6.57737 15.69350 10.38956 0.708054 -0.878937 -0.527488
9.59442 15.92136 12.30602 0.398946 -0.357157 0.003736
12.48520 1.94903 16.78287 0.816814 1.017211 -1.356048
16.02404 1.43869 6.61766 0.304156 -0.079541 0.286039
12.97339 4.37042 2.17261 -0.666606 -0.478180 -1.641571
15.86367 3.83984 4.27282 1.261281 -0.259342 0.295468
13.43804 1.47208 8.95136 1.402432 0.184917 2.369400
15.24576 1.38187 14.76182 -0.684270 -0.572285 0.053170
12.79706 4.42232 10.67431 -0.625123 0.459326 -0.229412
14.98681 4.45806 13.25763 -2.415860 0.699337 0.191792
13.58792 7.26108 1.11484 0.685053 -0.907455 1.187567
15.95493 6.64783 5.90662 4.241618 0.600973 0.231796
12.95588 8.57756 4.05649 0.123743 4.291101 -2.328944
15.87326 9.80414 4.92787 0.656713 -0.341882 -0.943718
12.47190 7.05342 8.59811 -4.082572 2.333860 2.403010
15.51090 6.68285 15.65365 -0.387647 -0.353720 0.171195
12.18870 9.87490 10.27051 -2.342288 0.379751 -2.890976
16.31224 9.70948 14.27095 2.224309 -1.331624 2.315676
13.00907 13.74261 15.99203 1.325432 0.143376 -1.265409
15.55910 12.87123 6.47670 0.190824 0.612895 -0.069566
14.10001 14.92534 1.84247 0.329478 0.832987 -0.621356
16.05163 15.64085 4.31499 0.048911 -0.255870 -1.081113
12.71444 12.95793 8.67214 -0.746081 0.013918 0.399698
15.96175 12.85902 15.13261 0.211135 -0.354350 0.234682
12.74225 15.72435 10.85448 0.385685 0.532104 0.233059
15.55635 15.38887 12.82128 0.340144 -0.092846 -0.979265
0.33745 16.97268 1.02381 3.871728 0.444631 -0.139873
3.19331 2.99900 5.51024 3.802651 -1.098258 -0.591125
2.26403 2.50897 0.79870 -4.053302 -0.368652 0.847675
4.97411 5.58075 4.98515 -1.458938 -2.703768 2.010544
5.56496 2.98175 3.19414 -1.220959 7.177036 -0.497203
2.81723 0.57631 7.54425 0.189621 4.122123 0.349332
0.40342 2.59994 7.47370 0.045141 -3.901439 0.568660
0.91949 1.10281 10.22146 2.052443 -2.520885 -2.778079
3.98512 2.09304 12.97803 1.342426 1.944858 3.168511
3.04297 3.05551 9.23542 -3.842608 -0.947230 1.407670
4.06593 4.68462 14.77920 3.089144 3.339763 -3.361221
6.49636 4.10848 12.84533 -2.874219 -0.746184 -3.223317
3.80746 4.98157 11.62579 -0.754365 -3.921154 1.414001
2.18856 0.49783 15.28758 1.352614 2.521279 1.927798
16.53746 2.37354 15.99201 0.201194 -3.970583 -0.846469
0.42102 4.96772 0.90875 3.898130 -1.195121 -0.710167
4.81986 12.46973 4.30224 -3.015976 -1.147678 2.256364
4.24908 10.17121 1.98785 3.639482 0.766478 2.685515
2.09110 10.81422 4.20908 1.889924 -0.926687 -3.853772
3.25138 5.10794 7.45297 2.521655 3.289867 0.846589
1.46325 5.48619 9.85602 3.729652 -1.038006 -0.728944
3.09894 7.77930 14.06679 4.665621 0.000125 1.152348
4.72178 10.71063 14.65435 -3.480221 -0.061763 -2.351393
5.83978 8.26308 12.69893 -3.383085 4.778691 -1.959522
3.28447 9.88912 11.90729 -1.488651 -2.114328 3.574197
2.91039 6.55321 16.80260 -0.205149 -1.698933 -3.842904
0.31271 6.41692 15.16001 -1.775513 -0.547071 4.529906
3.33696 15.05606 5.61000 3.129559 -1.125903 -2.310644
2.44903 14.65208 0.89807 -3.907315 -0.219440 1.293456
5.14117 0.53628 5.29150 -4.356991 -0.991186 1.267029
5.27920 15.27921 3.15235 -0.460333 3.842342 1.075600
2.75319 0.01671 3.15780 0.385428 -3.862268 0.281043
2.36199 12.28207 6.13187 1.983284 2.993661 2.790977
16.84115 13.64906 7.62881 1.056941 -3.321336 -1.824269
3.09630 13.44903 13.37563 2.176143 1.404952 1.667886
4.92215 16.27862 14.17769 -3.717530 1.317281 -1.787305
4.86040 14.87209 11.13995 0.983839 2.168901 1.778950
2.21468 16.42426 12.54152 1.344604 -2.324730 -2.571453
2.05570 11.95418 16.04108 2.224469 3.626875 0.389825
16.70336 14.04004 16.42639 1.620813 -3.941674 -1.218954
6.17151 16.63016 0.52222 1.181453 3.164002 1.975116
9.56541 2.59744 5.25951 -0.738448 2.931539 4.336483
7.90451 2.31243 1.09719 -5.082136 0.384721 -4.263604
10.91053 5.49892 5.58007 -3.835016 -0.973848 0.430228
11.54431 3.33322 3.09679 0.822115 3.604144 0.251766
8.43327 4.95507 3.12198 0.239983 0.165667 0.274854
8.18414 1.43351 7.69118 -3.161181 2.428328 0.082918
5.29533 2.54755 7.90805 -2.141755 -10.120078 3.065521
5.98257 16.76137 8.91040 2.390757 1.371504 2.487442
8.83124 2.86907 13.42677 4.032701 -0.026647 0.461885
7.18073 2.09276 10.55970 -1.150418 2.863036 -2.602106
10.41315 5.74975 13.71942 -2.985376 -0.741608 -1.076407
11.67097 3.31764 11.87510 -1.211860 3.757701 -0.897069
8.97407 4.70820 11.01870 -2.117034 -2.600174 2.871039
8.15489 0.52020 15.38290 0.558340 3.921402 0.885018
6.13609 4.84123 0.50496 2.489451 2.210668 1.328785
8.95808 7.96568 5.66819 3.755822 0.321489 1.368142
6.46178 7.75651 1.65147 -0.213534 1.220815 -3.391605
10.80277 10.47177 6.67412 -2.679692 1.676624 -2.209867
11.26670 9.37710 3.69099 1.123635 -1.134684 3.823520
8.48182 5.58380 7.81625 1.761882 15.093358 7.603688
5.79241 7.00871 7.72045 1.600913 -3.624098 0.037342
6.14359 4.99844 9.86945 4.215891 -0.078865 1.202087
9.69468 8.95108 14.20908 -0.923716 -1.379532 -2.561189
7.89428 7.69901 10.21337 -3.544603 -0.175469 -0.670940
10.88982 11.70079 12.64666 -2.834810 -0.316150 2.353110
10.59926 9.00768 11.05342 0.993061 3.909914 1.717277
7.91894 10.46433 11.86263 1.475367 -3.940336 -0.076985
8.62810 6.65639 16.34012 -2.946747 0.822901 -1.842074
5.69607 7.35985 15.60811 -2.102405 -3.078573 2.242029
6.71073 2.66731 5.42841 4.254554 -2.620981 -1.746091
5.95557 1.15487 3.01079 3.038948 -6.350822 -0.745217
8.21659 12.02411 7.52070 1.081569 3.283489 -0.802625
5.12514 13.11495 7.61323 1.546488 0.603132 -2.602583
9.08511 14.32861 13.26522 4.328923 1.386022 -1.139292
7.57189 14.23435 9.60977 -3.137059 1.663847 -1.720860
10.64602 0.23919 13.46154 -4.027494 0.183447 0.020972
10.75557 15.37440 10.79357 1.589507 1.729275 3.095706
7.80079 16.73351 11.66730 0.795674 -3.543497 -1.243980
9.77184 12.43093 15.46982 -2.060840 2.122860 -3.016178
14.91375 2.59397 5.48886 3.796554 0.314587 -0.265341
13.57687 3.43966 0.49665 -3.137659 -0.811553 1.856644
16.95316 5.10987 5.28493 -3.629374 -0.014625 -0.960153
0.10652 2.79572 3.13936 -0.205088 3.902951 -0.018929
14.55301 4.96182 3.27880 -0.709700 -4.006526 -1.046862
14.97021 0.54291 8.06838 -0.811365 3.727855 -1.418229
13.04276 0.66286 10.66445 0.504787 -2.355619 -2.965401
14.62135 2.52267 13.26574 2.065119 1.720015 2.950901
13.77708 3.38822 9.23613 -2.182393 -1.822409 2.379823
14.32699 5.37117 14.80655 3.289085 0.843676 -1.160357
14.17161 5.35237 11.70640 -1.137279 -4.224280 1.340393
13.59836 0.73934 15.68656 1.433716 3.925496 0.046680
10.82583 2.62687 15.86092 0.697827 -3.231075 -1.178912
12.24286 6.00320 1.66309 4.152234 -0.865640 0.512737
16.88520 8.34309 5.74029 -4.034502 0.341040 -1.712476
14.02471 8.52033 2.48165 -3.263382 -2.539256 0.606739
16.58589 11.57243 5.45180 -3.714668 -0.983091 1.449116
16.25731 9.74116 3.09073 2.537072 1.886173 3.243688
13.95769 9.60751 5.33372 1.522598 -1.439043 -3.241339
10.73358 7.61720 8.16426 -0.465177 -3.550060 -3.677387
11.62398 5.77576 9.82060 3.129818 -2.681134 -0.017806
15.02268 8.54082 15.24380 4.069621 -1.121538 -1.503398
12.60515 9.01813 8.58990 -0.822340 0.886224 3.129593
16.92607 11.19877 15.34005 -3.834309 0.301966 -2.411725
0.84496 8.80243 13.65513 -2.190939 3.272443 -1.353993
15.21085 6.41606 0.51958 -2.731129 2.505226 -2.270066
14.83884 14.34129 5.32046 3.526829 -0.591105 0.616531
13.96653 15.20283 16.91976 -1.524879 -2.755824 1.283887
16.95599 0.05548 5.49098 -3.509412 0.031521 0.081361
0.48636 14.73970 3.40538 -0.415900 4.104171 -0.511889
14.99995 16.35924 2.83945 0.299589 -3.464309 1.012854
14.04632 11.93332 7.52318 0.575438 3.679793 0.091777
11.17298 13.54961 7.62118 0.743215 -3.935912 0.224366
11.95159 11.85558 10.15092 2.148476 -1.216114 -3.097149
16.20267 13.57865 13.32822 -1.775592 2.197342 2.834392
13.63455 14.61699 9.42237 -3.524216 -1.051541 1.187209
16.27228 16.78570 14.08669 -3.390661 0.456953 -1.001376
16.34891 15.64734 11.05662 1.875250 0.692552 3.565436
13.54015 15.32021 12.64091 2.479844 0.951741 -3.215563
14.17156 12.39021 15.48125 1.831937 3.637754 -0.009112
12.03109 14.28452 14.40016 -1.329113 -3.100934 2.022148
2.77886 4.86813 2.92148 -0.190277 -2.607481 0.372645
0.64792 12.32755 1.86323 0.546849 0.704272 -0.171954
5.25519 2.11875 15.97938 0.362711 -2.313861 -0.296141
6.02043 3.95141 7.17265 -2.811267 5.251291 -0.413010
0.60772 11.31100 11.92917 3.825390 0.249258 -0.603152
4.67354 13.55994 16.06656 -0.086128 -0.155568 0.053008
2.13666 15.33625 9.62171 -1.693015 5.244978 1.185817
8.74739 10.79968 4.57841 0.789473 -3.645261 1.074965
8.65286 2.41712 3.14842 -0.709460 -3.101855 -0.233790
7.56154 14.93322 6.49979 1.773442 -2.130364 0.847880
11.91069 0.96107 1.27512 1.192373 -0.007463 -0.597679
12.56179 6.83425 4.66172 -8.546767 5.234947 -2.951756
13.56237 7.36836 10.09402 0.933566 -1.087246 -0.661627
13.63951 9.58261 11.43121 -3.319650 0.898849 0.393514
2.01899 3.93513 15.49524 -0.704814 0.999715 0.213707
0.80896 8.56617 10.60733 0.885459 -0.100570 1.214313
8.30066 4.36734 7.21987 2.986512 -3.212575 -1.251819
6.30812 10.14027 16.65740 -2.561049 -3.516555 -1.216011
8.18226 16.17875 2.73225 -0.192298 -1.105988 -3.169926
7.96877 0.00196 4.90508 -1.081771 2.080858 1.861812
4.05935 7.05614 9.69669 -1.747587 -0.168191 -0.228277
1.30211 3.16627 11.80369 2.054272 -1.013280 -0.806581
7.42227 6.80476 13.34799 1.810792 0.188832 1.230036
4.86628 9.23872 5.08198 -1.429152 -0.152483 1.045859
2.03068 9.37110 1.27129 -1.695012 -1.664012 0.526908
15.50870 6.31358 7.96762 0.272383 -0.815482 0.457732
1.59242 7.89384 7.67024 -0.894032 -1.225654 -0.311135
1.01921 10.76909 8.69658 -0.682300 0.834091 -0.849341
2.84332 13.68841 9.03207 2.882587 -6.760596 -3.133215
7.43308 10.75311 2.64650 -1.674474 -1.461760 -2.917186
7.04472 11.96859 0.19080 2.465883 5.244937 2.062764
9.76753 12.84047 4.73443 4.300368 5.917193 0.683956
8.09524 15.12645 16.16758 1.391779 -0.927229 0.598113
15.14272 13.10802 2.19182 0.628734 0.603399 -0.973172
5.33065 9.80862 9.85103 -0.270202 1.049612 0.714356
7.00957 12.79198 13.81859 -0.797113 -2.069658 -0.252755
12.11935 14.73048 2.60950 -0.632752 2.188938 0.777777
11.72535 1.30372 7.69654 0.756271 0.092338 -1.261032
0.10090 4.74415 13.15714 -3.111749 1.642986 1.732396
14.17639 6.67794 4.84231 13.558023 -0.705408 1.480048
15.29942 10.50437 12.58006 -0.142538 0.820645 4.484954
12.78539 8.35753 16.47338 0.720960 0.574658 -0.015287
11.62282 12.89834 0.35543 0.232630 0.216302 0.535100
3.28145 5.43133 2.15157 0.572589 0.186989 -0.674418
1.69515 12.45815 2.11783 1.572500 -0.605397 -0.243737
4.61904 2.41182 16.82975 -0.037129 -0.185432 0.024185
2.22368 5.59269 3.50014 -0.450436 0.260458 0.624337
0.24704 11.66790 1.10802 0.171089 -1.222775 -1.313067
5.57545 3.01658 15.46256 0.166880 0.302101 -0.274895
6.09894 8.98261 4.66482 0.531640 0.290585 -0.656432
2.28056 10.09664 0.17714 -0.257688 0.878508 -0.092803
15.01575 7.46155 8.51899 0.520038 0.162097 -0.881798
2.43868 8.88646 7.40559 0.881840 -0.123192 0.067173
2.01603 10.46607 9.57501 0.307243 1.014207 -0.553185
3.98042 12.97683 9.14024 0.955308 -1.569238 -0.646101
6.92738 11.99542 2.87953 -0.473158 -0.302411 0.069694
7.27704 12.53814 1.35209 1.154278 2.622766 0.466934
8.51039 13.23642 4.53533 -0.296452 -0.041894 0.334343
6.99006 15.70521 15.68657 -0.363046 -0.810830 -0.441272
14.43294 12.31348 2.96075 -1.215371 -0.054319 0.612587
5.89556 10.04037 8.65523 0.895076 -0.131962 0.006580
6.88848 13.94001 13.15888 0.292555 0.727071 0.366227
11.94477 13.48719 3.05263 0.650276 -0.435818 -0.045474
10.64592 1.04523 8.43345 -0.022698 -0.109556 0.918107
0.34615 5.84141 12.43193 -0.558092 0.403341 -0.235228
13.52820 5.52769 5.10955 3.811893 -2.618402 2.033843
16.00466 10.25876 11.49772 0.610062 -0.606111 0.030836
11.49081 8.11343 16.36444 -0.918469 -0.676128 0.593080
11.72625 11.56414 0.28216 0.402341 -0.354580 -0.757626
6.97663 4.06477 6.73795 -2.124694 0.285108 -0.725418
6.05391 3.77943 8.24538 1.026689 2.343046 0.848903
5.55007 3.09658 6.67083 -0.009379 1.969881 -2.645077
16.95786 11.45282 12.73889 -0.085033 1.057378 0.981376
1.38522 12.07427 11.97664 0.422742 0.343968 -0.071567
0.07459 11.41421 11.00556 -0.202531 0.425856 -0.715183
5.73409 13.51151 15.74924 -0.913220 0.271862 0.036522
4.30795 14.59752 16.02128 -0.105281 -0.136555 -0.128849
4.61060 13.21681 0.10790 -0.078266 0.063937 0.001407
1.48474 14.58560 9.19235 -2.552251 1.313985 0.536643
2.51397 16.00283 8.83471 0.023276 0.266770 0.006280
2.98298 14.87677 10.13743 0.219605 1.982506 2.147222
7.85613 10.27957 4.26577 -0.225472 -1.142946 1.351267
8.48038 11.47720 5.34857 -1.229852 -0.690612 0.962579
9.16469 11.39010 3.74681 -0.362378 -1.587431 -0.083721
9.56561 2.39917 3.75283 -0.035667 -0.792196 -0.986616
8.81328 1.86355 2.21466 0.740173 -0.041633 0.630436
8.40504 3.45716 2.98239 0.864991 0.109351 0.141075
6.93072 15.51039 7.13669 -1.412940 0.640995 1.403157
7.34995 14.08492 5.84031 -0.483168 -0.745645 0.007556
6.96188 15.45431 5.74767 -0.412664 0.452627 -0.528817
12.60972 1.13197 2.11590 -0.188704 -0.045467 -0.234548
10.92764 1.29396 1.52865 -0.836420 0.295507 0.302383
11.90009 16.89912 1.02494 -0.081416 -0.221453 -0.154591
13.04504 6.08817 3.99059 -3.689396 -0.271885 -2.427981
12.92301 6.74422 5.70062 -3.410930 0.747628 1.821812
11.47631 6.69346 4.66837 -0.972694 -0.600454 0.216682
14.08305 8.29007 9.96069 0.671617 0.055440 -0.645368
12.92865 7.42988 10.97708 -0.501390 -0.487805 -0.380800
14.25417 6.55818 10.20504 0.568290 -0.614387 0.338480
13.42543 10.09306 12.40466 -1.154665 -0.461129 -1.137715
13.79566 8.54770 11.61518 0.252872 -0.145828 0.973661
14.52511 9.99548 10.99867 -0.615274 0.052297 -1.707268
2.25461 4.20591 14.46034 -0.538599 -0.274998 0.376099
2.89966 3.58055 16.01241 0.045128 -0.036678 0.062023
1.25902 3.17556 15.51410 -0.839279 -0.127494 -0.176862
1.36073 7.62215 10.56336 -0.290070 -0.165696 0.169856
16.74153 8.36562 10.69348 -0.279100 -0.154293 0.021233
1.01383 9.08155 9.66153 -0.379345 -0.823536 0.499405
7.87802 5.14448 6.53027 -0.607154 -1.620837 -3.708014
7.70931 4.29880 8.14753 -0.547175 -3.040493 1.037910
9.40079 4.56275 7.41462 2.226888 -3.332973 -1.488467
5.67675 11.04736 16.42212 -0.278853 -2.230962 -0.567296
7.35637 10.35229 16.45847 0.258412 -1.691944 -0.655855
5.96444 9.31963 16.03989 -0.256274 -0.599323 -0.460199
8.72303 15.96942 1.80740 -0.012711 -0.251815 -0.451917
8.65938 0.01687 3.21571 0.265608 -0.236708 -1.066879
8.23047 15.30890 3.37725 0.460979 -0.414463 -0.245250
9.02090 16.92354 4.68773 0.510904 -0.250086 0.737481
7.42211 16.14597 4.49720 0.078193 0.606583 0.690395
7.82356 0.05715 5.97464 0.133046 0.247172 0.366141
4.82930 6.31626 9.81506 -0.014697 -0.323275 0.406346
4.46192 7.90376 9.14577 -0.342684 -0.152686 0.106494
3.67820 7.35342 10.67935 0.046943 0.128254 0.051350
1.42703 2.09137 11.65927 0.363625 0.098708 -0.078379
1.58924 3.37859 12.84712 0.307047 -0.494908 -0.667481
0.26881 3.44173 11.62290 0.200082 -0.593060 -0.639697
6.56176 6.89838 14.02837 0.662984 -0.036674 -0.406739
7.41834 7.55033 12.54051 0.922326 -0.700023 0.574785
7.42926 5.84799 12.88967 0.155075 -0.991758 -0.247652
-----------------------------------------------------------------------------------
total drift: 0.039585 0.029333 -0.063464
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.2490988512 eV
energy without entropy= -1800.1961770826 energy(sigma->0) = -1800.23145826
d Force = 0.3844682E-01[ 0.384E-01, 0.385E-01] d Energy = 0.3844413E-01 0.269E-05
d Force =-0.3976774E-01[-0.399E-01,-0.397E-01] d Ewald =-0.3976776E-01 0.188E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.40E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 109 -------------------------------------------
--------------------------------------------
Iteration 109( 1) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 109( 2) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 109( 3) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 109( 4) number of electron 1312.0000232 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.7706286 -504.3221328 -540.0355476 -5.5850992 -3.6428950 39.0803063
in kB -172.7633811 -164.4643778 -176.1108715 -1.8213554 -1.1879837 12.7444699
external PRESSURE = -171.1128768 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.15 kB
total pressure = -167.96 kB
Total+kin. -169.514 -161.301 -173.067 -2.103 -0.947 12.745
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12413 1.34160 16.78485 0.189165 -0.684899 0.034942
4.13774 1.63340 6.54876 -2.263878 -0.944096 -1.455910
1.37947 3.74796 1.97390 -1.208063 -0.292394 -0.726523
4.15856 4.05760 4.13677 0.848797 0.482687 1.268409
1.77551 1.76776 8.61629 -0.007035 0.958748 0.075161
4.09044 1.03181 14.66355 -0.961776 -0.754682 -1.352630
2.40361 4.13057 10.64688 0.723945 0.879041 -1.580255
4.57935 3.98412 13.03404 0.266764 -0.078249 -0.437896
1.39619 5.47990 16.38603 -1.162297 1.114366 0.751382
4.99593 5.44555 6.84442 -2.448267 1.351200 -1.070617
0.97924 10.59780 2.66091 -0.658379 -0.136624 2.198052
3.99438 10.73351 3.83837 -1.132058 1.024019 -1.789918
2.63082 6.34687 8.69331 0.754012 -2.332460 -0.134136
3.99842 6.59602 15.27502 -0.752196 0.379261 0.535023
1.39951 9.61948 12.04539 1.123764 -0.682332 1.717742
4.21283 9.19400 13.33957 -0.228952 0.326501 -0.565645
1.24307 13.26354 0.27415 -0.173951 1.168871 -0.987236
4.00897 13.25904 5.88332 -1.363375 -0.480383 -0.233822
1.52689 15.85462 2.12627 -0.330609 0.233682 -0.125446
4.10458 16.17438 4.30086 -0.345603 0.053845 -0.374243
1.48785 12.63325 7.77621 -0.661000 -0.316181 -3.318885
3.63107 12.44650 15.00137 -1.521518 -0.781906 -1.340406
1.20509 16.34075 10.87239 -2.719177 2.445738 2.572857
3.83608 15.29461 12.83339 -0.678471 -0.106162 0.263905
6.87900 1.21219 16.74684 0.820839 -0.843283 0.202389
8.16561 2.78657 6.40736 1.703770 -4.928660 -1.594631
7.01191 3.81246 2.00450 -0.730508 0.375420 -1.074808
10.05875 4.15638 4.24776 0.559815 -0.118637 -0.429997
6.65040 1.48752 8.77310 0.995943 -1.254250 1.403248
9.64362 1.55914 14.56474 0.086964 0.137325 -0.405554
7.18999 3.98484 11.03400 0.128879 -0.615140 0.460903
9.97709 4.17280 12.52893 0.312751 0.333110 0.179775
6.73051 6.66258 0.02242 0.721953 -0.248336 0.589209
9.77674 6.67338 6.79572 1.959928 2.978725 -0.283221
6.05870 9.65006 1.45564 -2.240008 -1.616166 0.400282
10.02234 9.58436 5.20692 0.960662 -0.441472 0.530801
7.09490 6.38521 8.92509 -1.905930 1.651055 1.485265
8.99008 7.03133 14.35576 1.998641 -0.045158 0.727023
6.78083 9.00763 11.19318 2.207933 0.084573 0.585123
9.73980 10.00142 12.45661 0.162433 -0.307229 -0.557559
8.04816 13.04907 15.66670 2.381191 0.944630 -0.773051
10.01620 12.21536 6.76172 0.485265 -0.223798 2.948248
6.37890 16.55795 2.34529 -1.617262 0.375419 -1.299652
7.28054 1.58533 4.11668 -2.004450 0.081993 0.069481
7.09572 13.61574 7.76508 0.346231 -1.841540 1.862621
10.46391 13.17047 13.94089 0.133819 -0.214882 0.210734
6.57740 15.69354 10.38955 0.708505 -0.879133 -0.526954
9.59439 15.92132 12.30605 0.399540 -0.355807 0.002655
12.48519 1.94903 16.78284 0.817745 1.018863 -1.357680
16.02407 1.43867 6.61763 0.303828 -0.079173 0.286987
12.97336 4.37040 2.17258 -0.666363 -0.475682 -1.641687
15.86366 3.83983 4.27284 1.262439 -0.257813 0.296062
13.43807 1.47206 8.95133 1.402094 0.184839 2.369768
15.24576 1.38186 14.76178 -0.683684 -0.570867 0.052727
12.79705 4.42236 10.67430 -0.625600 0.458820 -0.229779
14.98680 4.45804 13.25764 -2.416453 0.699183 0.192619
13.58798 7.26110 1.11486 0.684242 -0.907453 1.187590
15.95496 6.64788 5.90665 4.237008 0.597543 0.225311
12.95590 8.57760 4.05655 0.125096 4.284116 -2.326693
15.87331 9.80410 4.92789 0.655100 -0.342245 -0.944039
12.47184 7.05346 8.59810 -4.081147 2.333758 2.403633
15.51092 6.68286 15.65362 -0.388280 -0.353634 0.172258
12.18870 9.87491 10.27049 -2.341799 0.379724 -2.891368
16.31229 9.70948 14.27092 2.223689 -1.332785 2.315393
13.00907 13.74260 15.99201 1.327501 0.144354 -1.268710
15.55910 12.87120 6.47669 0.191525 0.611841 -0.067764
14.10004 14.92532 1.84245 0.333241 0.833686 -0.621543
16.05165 15.64084 4.31503 0.051708 -0.256490 -1.079237
12.71440 12.95794 8.67218 -0.745432 0.014252 0.399585
15.96171 12.85901 15.13260 0.215610 -0.354509 0.233797
12.74228 15.72433 10.85447 0.385394 0.532374 0.232754
15.55636 15.38888 12.82130 0.340062 -0.091501 -0.980732
0.33744 16.97268 1.02385 3.871346 0.444079 -0.139858
3.19336 2.99905 5.51027 3.802264 -1.098411 -0.591267
2.26396 2.50896 0.79865 -4.052875 -0.368923 0.847707
4.97411 5.58067 4.98516 -1.459235 -2.702952 2.009708
5.56489 2.98181 3.19418 -1.218387 7.173395 -0.498862
2.81724 0.57632 7.54424 0.189659 4.122518 0.349149
0.40343 2.59987 7.47377 0.045190 -3.900881 0.568171
0.91945 1.10278 10.22146 2.052633 -2.518653 -2.778389
3.98512 2.09304 12.97805 1.342113 1.945231 3.168174
3.04296 3.05549 9.23544 -3.842409 -0.946968 1.407341
4.06593 4.68472 14.77919 3.088716 3.339574 -3.360874
6.49631 4.10848 12.84531 -2.874120 -0.746010 -3.223368
3.80741 4.98159 11.62583 -0.754094 -3.921295 1.413763
2.18858 0.49780 15.28755 1.352647 2.521142 1.927789
16.53755 2.37353 15.99198 0.200788 -3.970838 -0.846166
0.42106 4.96773 0.90876 3.897790 -1.195080 -0.709697
4.81984 12.46978 4.30229 -3.015761 -1.147628 2.256548
4.24903 10.17126 1.98790 3.639535 0.766353 2.685699
2.09112 10.81423 4.20905 1.889829 -0.926858 -3.853134
3.25136 5.10798 7.45296 2.521877 3.289769 0.846528
1.46326 5.48621 9.85605 3.729515 -1.038203 -0.729112
3.09898 7.77933 14.06677 4.665685 0.000189 1.152503
4.72180 10.71068 14.65439 -3.480260 -0.061219 -2.351310
5.83973 8.26317 12.69885 -3.380921 4.776919 -1.958600
3.28447 9.88914 11.90729 -1.488620 -2.114769 3.574215
2.91037 6.55316 16.80253 -0.204779 -1.698334 -3.842112
0.31272 6.41692 15.16009 -1.775407 -0.547071 4.528503
3.33700 15.05611 5.60999 3.128971 -1.125952 -2.310766
2.44906 14.65200 0.89808 -3.907761 -0.218828 1.293140
5.14113 0.53636 5.29150 -4.356843 -0.990824 1.267296
5.27922 15.27924 3.15230 -0.460149 3.842133 1.075628
2.75322 0.01665 3.15772 0.384598 -3.862036 0.281314
2.36196 12.28208 6.13189 1.983478 2.993472 2.789647
16.84113 13.64902 7.62881 1.055950 -3.320799 -1.825190
3.09629 13.44906 13.37563 2.176294 1.405322 1.667631
4.92216 16.27869 14.17764 -3.718017 1.316748 -1.787314
4.86043 14.87209 11.14001 0.983895 2.168953 1.779142
2.21467 16.42424 12.54148 1.345277 -2.324632 -2.570148
2.05572 11.95417 16.04110 2.224037 3.626908 0.389874
16.70341 14.04001 16.42639 1.618706 -3.941532 -1.219565
6.17152 16.63021 0.52217 1.181625 3.163710 1.975342
9.56536 2.59744 5.25959 -0.737080 2.932414 4.332668
7.90450 2.31245 1.09712 -5.081891 0.386190 -4.261381
10.91051 5.49891 5.58001 -3.837324 -0.978127 0.428513
11.54430 3.33323 3.09678 0.819431 3.603388 0.253359
8.43329 4.95506 3.12201 0.240594 0.167974 0.276369
8.18416 1.43356 7.69126 -3.161429 2.428528 0.081940
5.29534 2.54748 7.90807 -2.139249 -10.117666 3.062393
5.98261 16.76150 8.91037 2.390525 1.370521 2.488325
8.83122 2.86910 13.42681 4.032988 -0.026834 0.461913
7.18071 2.09278 10.55971 -1.150763 2.863146 -2.602317
10.41316 5.74976 13.71942 -2.985297 -0.741875 -1.076735
11.67100 3.31765 11.87510 -1.212018 3.757787 -0.896936
8.97406 4.70816 11.01867 -2.117146 -2.599737 2.871161
8.15493 0.52024 15.38290 0.558569 3.920723 0.884986
6.13611 4.84121 0.50497 2.489921 2.209052 1.330712
8.95802 7.96563 5.66820 3.756191 0.320743 1.369189
6.46179 7.75654 1.65147 -0.214409 1.220296 -3.391574
10.80276 10.47179 6.67407 -2.679285 1.676312 -2.208678
11.26669 9.37710 3.69093 1.124255 -1.133907 3.824239
8.48174 5.58383 7.81630 1.757809 15.077637 7.596836
5.79240 7.00865 7.72047 1.601146 -3.623394 0.037641
6.14353 4.99845 9.86949 4.216519 -0.078528 1.201854
9.69467 8.95105 14.20912 -0.923732 -1.378842 -2.562362
7.89427 7.69903 10.21339 -3.544562 -0.175599 -0.671034
10.88986 11.70080 12.64667 -2.834549 -0.314777 2.353958
10.59924 9.00771 11.05339 0.992752 3.909987 1.717799
7.91893 10.46430 11.86256 1.475722 -3.940051 -0.076854
8.62814 6.65636 16.34008 -2.947266 0.822748 -1.842865
5.69607 7.35982 15.60808 -2.102736 -3.078352 2.242207
6.71079 2.66732 5.42844 4.253579 -2.621275 -1.746863
5.95564 1.15477 3.01073 3.037881 -6.346206 -0.743775
8.21664 12.02403 7.52065 1.081347 3.283568 -0.801854
5.12512 13.11495 7.61322 1.548088 0.602918 -2.603773
9.08512 14.32870 13.26522 4.329583 1.384617 -1.138479
7.57190 14.23432 9.60986 -3.137156 1.664126 -1.720795
10.64601 0.23921 13.46150 -4.027506 0.182995 0.021191
10.75558 15.37435 10.79367 1.589139 1.729101 3.095802
7.80077 16.73348 11.66730 0.795369 -3.543427 -1.244018
9.77178 12.43097 15.46977 -2.057940 2.123037 -3.016061
14.91382 2.59393 5.48885 3.795848 0.314258 -0.265429
13.57684 3.43961 0.49661 -3.138071 -0.812430 1.856782
16.95315 5.10983 5.28496 -3.626894 -0.018033 -0.960419
0.10661 2.79567 3.13944 -0.205474 3.902873 -0.019542
14.55301 4.96173 3.27877 -0.709912 -4.006502 -1.046139
14.97020 0.54287 8.06832 -0.811138 3.727819 -1.418530
13.04275 0.66283 10.66442 0.504876 -2.355559 -2.965441
14.62137 2.52269 13.26585 2.064801 1.719412 2.950494
13.77701 3.38825 9.23605 -2.181802 -1.822413 2.379778
14.32705 5.37116 14.80659 3.288954 0.843464 -1.161067
14.17163 5.35239 11.70639 -1.137417 -4.224507 1.340510
13.59828 0.73943 15.68656 1.433368 3.924433 0.047268
10.82585 2.62685 15.86097 0.698487 -3.231314 -1.178219
12.24285 6.00322 1.66313 4.152828 -0.866893 0.512613
16.88517 8.34303 5.74029 -4.033636 0.342369 -1.712235
14.02466 8.52042 2.48168 -3.262731 -2.539260 0.606223
16.58583 11.57250 5.45179 -3.714364 -0.982928 1.448930
16.25727 9.74117 3.09078 2.536819 1.885905 3.243535
13.95771 9.60745 5.33373 1.522450 -1.436804 -3.240798
10.73354 7.61718 8.16427 -0.464919 -3.549958 -3.677525
11.62399 5.77571 9.82060 3.129826 -2.680635 -0.017711
15.02273 8.54083 15.24380 4.069677 -1.121250 -1.503699
12.60515 9.01814 8.58989 -0.822089 0.885386 3.129710
16.92603 11.19879 15.34007 -3.834910 0.303011 -2.411463
0.84498 8.80243 13.65510 -2.190879 3.272365 -1.353774
15.21079 6.41607 0.51952 -2.730278 2.504934 -2.269416
14.83885 14.34126 5.32046 3.526213 -0.589848 0.615018
13.96652 15.20280 16.91987 -1.526159 -2.756325 1.284700
16.95597 0.05549 5.49098 -3.510186 0.031088 0.080687
0.48636 14.73977 3.40541 -0.417595 4.103976 -0.511575
14.99999 16.35916 2.83942 0.296577 -3.464984 1.011738
14.04627 11.93337 7.52320 0.575423 3.679345 0.091338
11.17298 13.54959 7.62115 0.743154 -3.935540 0.224505
11.95168 11.85561 10.15097 2.147792 -1.216559 -3.096973
16.20268 13.57869 13.32826 -1.776468 2.196653 2.835130
13.63449 14.61697 9.42234 -3.524025 -1.051436 1.187418
16.27222 16.78573 14.08662 -3.390721 0.456530 -1.000763
16.34888 15.64742 11.05661 1.874510 0.691953 3.566740
13.54015 15.32027 12.64085 2.479908 0.951188 -3.214832
14.17155 12.39023 15.48127 1.829085 3.639055 -0.007748
12.03106 14.28451 14.40016 -1.327871 -3.101930 2.025008
2.77892 4.86810 2.92150 -0.191532 -2.608274 0.371871
0.64804 12.32757 1.86323 0.545767 0.703688 -0.172384
5.25521 2.11871 15.97939 0.359781 -2.313361 -0.293056
6.02045 3.95157 7.17259 -2.815459 5.246238 -0.412149
0.60779 11.31102 11.92917 3.834180 0.247758 -0.609067
4.67349 13.55993 16.06647 -0.082190 -0.151913 0.055524
2.13664 15.33632 9.62173 -1.692223 5.253627 1.193658
8.74743 10.79960 4.57846 0.794459 -3.645140 1.066355
8.65289 2.41705 3.14835 -0.706291 -3.103356 -0.233162
7.56156 14.93317 6.49977 1.773879 -2.133285 0.840870
11.91073 0.96108 1.27511 1.200077 -0.010136 -0.595963
12.56165 6.83419 4.66166 -8.552331 5.227081 -2.946303
13.56239 7.36833 10.09408 0.924544 -1.089682 -0.661308
13.63950 9.58258 11.43118 -3.326014 0.906037 0.400453
2.01898 3.93511 15.49517 -0.705059 1.004194 0.213853
0.80891 8.56618 10.60737 0.886991 -0.102647 1.210851
8.30072 4.36733 7.21988 2.991695 -3.201588 -1.248812
6.30815 10.14019 16.65739 -2.565691 -3.508045 -1.213943
8.18226 16.17881 2.73224 -0.191548 -1.107681 -3.172465
7.96876 0.00185 4.90516 -1.086647 2.082783 1.857951
4.05939 7.05610 9.69675 -1.751614 -0.165445 -0.229047
1.30221 3.16632 11.80362 2.056148 -1.014704 -0.801470
7.42221 6.80469 13.34801 1.810392 0.198760 1.232427
4.86635 9.23873 5.08193 -1.432178 -0.152134 1.047236
2.03072 9.37107 1.27137 -1.695362 -1.663387 0.526305
15.50867 6.31354 7.96763 0.270186 -0.810152 0.459755
1.59242 7.89384 7.67023 -0.894099 -1.226308 -0.310819
1.01919 10.76908 8.69655 -0.678537 0.833330 -0.846029
2.84338 13.68839 9.03204 2.893284 -6.771843 -3.132130
7.43309 10.75313 2.64650 -1.674299 -1.456653 -2.915078
7.04472 11.96861 0.19078 2.462190 5.238379 2.057654
9.76755 12.84048 4.73446 4.300829 5.915004 0.684048
8.09522 15.12649 16.16759 1.392572 -0.927822 0.598098
15.14270 13.10802 2.19174 0.631320 0.607090 -0.976929
5.33060 9.80860 9.85105 -0.269158 1.049398 0.712995
7.00961 12.79195 13.81863 -0.796101 -2.072682 -0.251810
12.11933 14.73050 2.60946 -0.633761 2.188117 0.776815
11.72535 1.30377 7.69653 0.756557 0.092912 -1.262083
0.10089 4.74420 13.15716 -3.108967 1.640779 1.731741
14.17645 6.67792 4.84232 13.559641 -0.700981 1.485042
15.29947 10.50437 12.58008 -0.146287 0.822152 4.488469
12.78540 8.35749 16.47340 0.724892 0.576154 -0.015245
11.62287 12.89836 0.35542 0.230910 0.214969 0.535392
3.28118 5.43150 2.15158 0.574144 0.187247 -0.675434
1.69532 12.45810 2.11770 1.572834 -0.606023 -0.243848
4.61904 2.41170 16.82993 -0.035110 -0.186001 0.020922
2.22363 5.59259 3.50006 -0.451370 0.261387 0.625964
0.24756 11.66765 1.10801 0.172014 -1.222867 -1.313613
5.57536 3.01652 15.46253 0.167090 0.302973 -0.274865
6.09883 8.98261 4.66468 0.534852 0.289884 -0.657643
2.28035 10.09678 0.17726 -0.257506 0.877847 -0.092724
15.01581 7.46180 8.51910 0.521885 0.156928 -0.883747
2.43871 8.88639 7.40563 0.882338 -0.122369 0.066961
2.01636 10.46622 9.57499 0.302928 1.014496 -0.556282
3.98055 12.97661 9.14005 0.948221 -1.570235 -0.649228
6.92734 11.99568 2.87943 -0.471824 -0.306745 0.069440
7.27701 12.53824 1.35188 1.154970 2.623370 0.469878
8.51045 13.23637 4.53530 -0.297770 -0.041279 0.334145
6.98993 15.70495 15.68655 -0.363569 -0.809822 -0.441183
14.43315 12.31348 2.96055 -1.218781 -0.057883 0.616278
5.89548 10.04040 8.65519 0.894514 -0.132196 0.007747
6.88812 13.93977 13.15877 0.292716 0.729613 0.365222
11.94482 13.48723 3.05255 0.649796 -0.436511 -0.044218
10.64598 1.04491 8.43335 -0.023210 -0.109931 0.918303
0.34584 5.84148 12.43191 -0.557615 0.403783 -0.235722
13.52844 5.52760 5.10980 3.810478 -2.612005 2.033534
16.00468 10.25883 11.49796 0.612697 -0.607332 0.025773
11.49102 8.11316 16.36430 -0.922053 -0.677074 0.592625
11.72648 11.56417 0.28202 0.402200 -0.353858 -0.756681
6.97645 4.06470 6.73768 -2.120120 0.286808 -0.725367
6.05359 3.77971 8.24535 1.026138 2.341435 0.847890
5.55009 3.09681 6.67055 -0.010194 1.970141 -2.640777
16.95843 11.45302 12.73883 -0.093980 1.058322 0.991720
1.38536 12.07424 11.97652 0.423147 0.343252 -0.071946
0.07457 11.41441 11.00578 -0.204506 0.425838 -0.718871
5.73423 13.51158 15.74925 -0.917738 0.272290 0.037277
4.30778 14.59763 16.02154 -0.103725 -0.140386 -0.129352
4.61062 13.21665 0.10783 -0.078198 0.064259 -0.000117
1.48471 14.58576 9.19234 -2.548984 1.315263 0.537766
2.51407 16.00305 8.83478 0.021659 0.263962 0.008908
2.98301 14.87717 10.13779 0.211008 1.984170 2.139866
7.85612 10.27963 4.26601 -0.228903 -1.144471 1.347652
8.48038 11.47700 5.34834 -1.231717 -0.683114 0.970807
9.16475 11.39021 3.74690 -0.363255 -1.589594 -0.083322
9.56564 2.39903 3.75290 -0.037078 -0.793704 -0.987118
8.81332 1.86326 2.21460 0.739411 -0.038614 0.632643
8.40544 3.45727 2.98273 0.861775 0.107729 0.137626
6.93078 15.51027 7.13658 -1.415594 0.643410 1.406126
7.34998 14.08466 5.84039 -0.482663 -0.742720 0.009193
6.96180 15.45431 5.74757 -0.410496 0.449779 -0.526171
12.60994 1.13195 2.11593 -0.191867 -0.046035 -0.237295
10.92785 1.29413 1.52842 -0.841772 0.296762 0.304857
11.90010 16.89911 1.02489 -0.081919 -0.220496 -0.154301
13.04490 6.08794 3.99038 -3.688448 -0.265859 -2.419803
12.92267 6.74448 5.70081 -3.411577 0.748553 1.808726
11.47609 6.69343 4.66853 -0.966662 -0.598622 0.211573
14.08296 8.28986 9.96074 0.675365 0.062277 -0.645970
12.92850 7.42988 10.97704 -0.500737 -0.487136 -0.381029
14.25396 6.55816 10.20516 0.571628 -0.617901 0.338583
13.42517 10.09313 12.40480 -1.151994 -0.463322 -1.142709
13.79591 8.54796 11.61535 0.252896 -0.154317 0.974106
14.52488 9.99547 10.99867 -0.609243 0.055877 -1.709041
2.25452 4.20608 14.46029 -0.537900 -0.275469 0.376259
2.89953 3.58067 16.01249 0.047773 -0.037809 0.062239
1.25909 3.17560 15.51404 -0.841627 -0.129896 -0.176930
1.36083 7.62220 10.56298 -0.291165 -0.164867 0.171884
16.74149 8.36549 10.69337 -0.278821 -0.154239 0.021308
1.01390 9.08144 9.66149 -0.380167 -0.822137 0.500239
7.87777 5.14436 6.52984 -0.602153 -1.623264 -3.699162
7.70917 4.29819 8.14754 -0.541347 -3.034673 1.033590
9.40138 4.56258 7.41435 2.213196 -3.329573 -1.488194
5.67634 11.04730 16.42186 -0.272930 -2.235045 -0.564134
7.35636 10.35219 16.45824 0.258810 -1.691078 -0.655565
5.96431 9.31943 16.04016 -0.255805 -0.599963 -0.461794
8.72310 15.96949 1.80741 -0.013357 -0.252099 -0.452235
8.65959 0.01677 3.21557 0.266191 -0.233371 -1.063687
8.23043 15.30897 3.37715 0.461090 -0.416049 -0.243969
9.02082 16.92347 4.68797 0.514884 -0.250924 0.735575
7.42194 16.14596 4.49718 0.079211 0.607036 0.690678
7.82343 0.05713 5.97461 0.132472 0.246994 0.369236
4.82927 6.31634 9.81509 -0.011529 -0.326761 0.406847
4.46189 7.90355 9.14553 -0.342539 -0.151642 0.107828
3.67811 7.35330 10.67941 0.047871 0.129015 0.050266
1.42698 2.09134 11.65943 0.362970 0.099317 -0.079698
1.58964 3.37833 12.84713 0.304993 -0.493015 -0.668828
0.26898 3.44186 11.62287 0.197057 -0.592244 -0.639363
6.56178 6.89841 14.02862 0.663982 -0.035921 -0.409742
7.41874 7.55003 12.54019 0.919906 -0.699899 0.576913
7.42919 5.84815 12.88978 0.154949 -1.000764 -0.250642
-----------------------------------------------------------------------------------
total drift: 0.037668 0.027521 -0.063146
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.2878767155 eV
energy without entropy= -1800.2347875020 energy(sigma->0) = -1800.27018031
d Force = 0.3878300E-01[ 0.387E-01, 0.388E-01] d Energy = 0.3877786E-01 0.514E-05
d Force =-0.3913115E-01[-0.392E-01,-0.390E-01] d Ewald =-0.3913200E-01 0.848E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.40E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 110 -------------------------------------------
--------------------------------------------
Iteration 110( 1) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 110( 2) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 110( 3) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 110( 4) number of electron 1312.0000232 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.7864492 -504.3627691 -540.0550441 -5.5644705 -3.6501763 39.0637836
in kB -172.7685403 -164.4776297 -176.1172295 -1.8146282 -1.1903582 12.7390817
external PRESSURE = -171.1211332 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.16 kB
total pressure = -167.96 kB
Total+kin. -169.511 -161.302 -173.067 -2.098 -0.948 12.741
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12415 1.34154 16.78487 0.188946 -0.683523 0.034402
4.13771 1.63339 6.54878 -2.261718 -0.943196 -1.454828
1.37943 3.74793 1.97390 -1.207440 -0.292157 -0.726051
4.15854 4.05760 4.13673 0.850405 0.482159 1.268344
1.77551 1.76777 8.61634 -0.007029 0.958316 0.074790
4.09039 1.03180 14.66356 -0.961262 -0.754764 -1.352144
2.40362 4.13052 10.64688 0.724990 0.880322 -1.581312
4.57929 3.98413 13.03399 0.267469 -0.078148 -0.437215
1.39621 5.47988 16.38607 -1.162376 1.113853 0.750547
4.99596 5.44552 6.84438 -2.448985 1.353118 -1.071191
0.97923 10.59782 2.66091 -0.657523 -0.136624 2.199059
3.99440 10.73352 3.83838 -1.132757 1.023727 -1.790155
2.63084 6.34692 8.69332 0.754046 -2.333884 -0.134278
3.99843 6.59604 15.27501 -0.752670 0.378112 0.534807
1.39945 9.61945 12.04535 1.124954 -0.681713 1.718201
4.21284 9.19396 13.33960 -0.229146 0.326754 -0.567058
1.24304 13.26353 0.27414 -0.172922 1.168141 -0.985979
4.00901 13.25903 5.88329 -1.363248 -0.480594 -0.234215
1.52686 15.85461 2.12624 -0.329164 0.233757 -0.125858
4.10451 16.17436 4.30085 -0.344644 0.053611 -0.374430
1.48787 12.63325 7.77617 -0.663653 -0.315472 -3.319006
3.63112 12.44652 15.00138 -1.522877 -0.783037 -1.341405
1.20512 16.34074 10.87239 -2.720832 2.446015 2.575231
3.83602 15.29466 12.83342 -0.678041 -0.106374 0.263779
6.87895 1.21220 16.74685 0.821999 -0.843497 0.202157
8.16561 2.78655 6.40732 1.705235 -4.927614 -1.592484
7.01192 3.81243 2.00448 -0.728924 0.374930 -1.073908
10.05870 4.15638 4.24774 0.560443 -0.117649 -0.429870
6.65035 1.48751 8.77315 0.995272 -1.252773 1.401451
9.64359 1.55918 14.56473 0.086390 0.137141 -0.404870
7.18998 3.98484 11.03401 0.128892 -0.615406 0.461039
9.97713 4.17280 12.52892 0.312507 0.333198 0.180216
6.73051 6.66258 0.02242 0.721196 -0.249103 0.589704
9.77673 6.67342 6.79571 1.957969 2.976224 -0.282762
6.05868 9.65005 1.45567 -2.238920 -1.614476 0.399941
10.02232 9.58436 5.20697 0.960297 -0.440576 0.531315
7.09491 6.38522 8.92516 -1.904999 1.648982 1.482962
8.99003 7.03131 14.35579 1.999450 -0.046414 0.726823
6.78083 9.00762 11.19316 2.206946 0.084867 0.585558
9.73982 10.00138 12.45656 0.161210 -0.308466 -0.558450
8.04816 13.04906 15.66675 2.377763 0.946970 -0.771604
10.01620 12.21538 6.76182 0.484576 -0.224095 2.946396
6.37888 16.55794 2.34530 -1.616653 0.375582 -1.299911
7.28055 1.58535 4.11669 -2.003807 0.079912 0.068850
7.09570 13.61568 7.76509 0.346680 -1.841668 1.862304
10.46395 13.17052 13.94083 0.130451 -0.215742 0.208105
6.57744 15.69358 10.38954 0.708794 -0.879629 -0.526517
9.59437 15.92129 12.30607 0.400151 -0.353991 0.001877
12.48519 1.94904 16.78281 0.818101 1.019963 -1.358976
16.02411 1.43865 6.61761 0.303508 -0.078604 0.287606
12.97333 4.37038 2.17256 -0.666559 -0.476556 -1.641057
15.86366 3.83983 4.27286 1.262569 -0.257827 0.295591
13.43809 1.47204 8.95129 1.401912 0.184897 2.370206
15.24576 1.38186 14.76174 -0.683694 -0.569483 0.052591
12.79705 4.42241 10.67430 -0.626059 0.458482 -0.229725
14.98678 4.45802 13.25765 -2.415694 0.698998 0.193153
13.58804 7.26112 1.11488 0.684706 -0.908661 1.189182
15.95499 6.64794 5.90668 4.237792 0.598728 0.227197
12.95591 8.57763 4.05662 0.123824 4.282942 -2.327391
15.87336 9.80405 4.92791 0.654599 -0.342063 -0.944823
12.47177 7.05350 8.59808 -4.080791 2.334770 2.405765
15.51094 6.68287 15.65359 -0.387604 -0.354379 0.172248
12.18869 9.87492 10.27048 -2.340518 0.379008 -2.891818
16.31233 9.70947 14.27089 2.223026 -1.332372 2.313261
13.00908 13.74258 15.99199 1.330876 0.146540 -1.272970
15.55911 12.87117 6.47668 0.192180 0.610748 -0.065916
14.10008 14.92531 1.84242 0.337140 0.834739 -0.621171
16.05168 15.64082 4.31508 0.054100 -0.257368 -1.077303
12.71436 12.95795 8.67222 -0.744964 0.014112 0.399261
15.96168 12.85899 15.13258 0.220815 -0.354548 0.232830
12.74230 15.72432 10.85446 0.385309 0.532185 0.232343
15.55636 15.38888 12.82131 0.340213 -0.089945 -0.981858
0.33744 16.97268 1.02389 3.871268 0.443464 -0.139709
3.19340 2.99910 5.51030 3.801775 -1.098819 -0.591119
2.26390 2.50895 0.79859 -4.052585 -0.369413 0.847678
4.97410 5.58059 4.98518 -1.459439 -2.702391 2.008737
5.56482 2.98186 3.19422 -1.220249 7.172595 -0.496963
2.81725 0.57633 7.54423 0.189782 4.123048 0.348886
0.40344 2.59981 7.47383 0.045135 -3.900662 0.567739
0.91941 1.10276 10.22146 2.053284 -2.519298 -2.778029
3.98513 2.09303 12.97807 1.341765 1.945572 3.167879
3.04295 3.05548 9.23547 -3.842545 -0.946787 1.407314
4.06593 4.68483 14.77919 3.088232 3.339384 -3.360733
6.49626 4.10848 12.84530 -2.874018 -0.745833 -3.223484
3.80736 4.98160 11.62587 -0.754001 -3.921536 1.413445
2.18861 0.49778 15.28752 1.352799 2.521098 1.927827
16.53763 2.37352 15.99194 0.200631 -3.971206 -0.845853
0.42110 4.96773 0.90877 3.897348 -1.195163 -0.709397
4.81982 12.46982 4.30234 -3.015781 -1.147317 2.256975
4.24898 10.17132 1.98795 3.639867 0.765961 2.685360
2.09113 10.81424 4.20902 1.889622 -0.926775 -3.852333
3.25134 5.10801 7.45295 2.521986 3.289662 0.846550
1.46328 5.48622 9.85607 3.729551 -1.038623 -0.729105
3.09902 7.77935 14.06675 4.665897 0.000301 1.152547
4.72181 10.71074 14.65444 -3.480254 -0.060737 -2.351322
5.83968 8.26325 12.69878 -3.378907 4.775016 -1.957636
3.28447 9.88916 11.90729 -1.488973 -2.115362 3.574342
2.91036 6.55310 16.80247 -0.204418 -1.697884 -3.841578
0.31274 6.41691 15.16018 -1.775831 -0.546790 4.528160
3.33705 15.05617 5.60998 3.128574 -1.125624 -2.311172
2.44909 14.65193 0.89809 -3.908455 -0.217929 1.292921
5.14108 0.53644 5.29149 -4.356880 -0.990383 1.267699
5.27924 15.27927 3.15226 -0.460111 3.842045 1.075638
2.75325 0.01658 3.15763 0.383679 -3.861821 0.281645
2.36193 12.28210 6.13191 1.983694 2.993373 2.790160
16.84110 13.64897 7.62881 1.055168 -3.320640 -1.826206
3.09629 13.44910 13.37563 2.176482 1.405565 1.667556
4.92218 16.27876 14.17759 -3.718577 1.316442 -1.787274
4.86046 14.87209 11.14008 0.983703 2.169340 1.779150
2.21466 16.42421 12.54143 1.345407 -2.324530 -2.570156
2.05575 11.95416 16.04113 2.223473 3.627310 0.389788
16.70345 14.03997 16.42639 1.616447 -3.941364 -1.220296
6.17154 16.63026 0.52212 1.181497 3.163314 1.975467
9.56531 2.59743 5.25967 -0.737016 2.930981 4.331721
7.90449 2.31248 1.09705 -5.081644 0.385779 -4.260710
10.91049 5.49891 5.57996 -3.836005 -0.976174 0.430614
11.54429 3.33323 3.09676 0.821447 3.602791 0.252098
8.43330 4.95506 3.12204 0.240490 0.164994 0.276017
8.18418 1.43361 7.69133 -3.161587 2.428346 0.081614
5.29536 2.54740 7.90810 -2.137320 -10.118083 3.061308
5.98264 16.76162 8.91033 2.390317 1.369816 2.488997
8.83120 2.86912 13.42686 4.033051 -0.026953 0.461515
7.18069 2.09279 10.55972 -1.151075 2.863078 -2.602628
10.41317 5.74978 13.71942 -2.985187 -0.741730 -1.076780
11.67103 3.31767 11.87510 -1.212042 3.757842 -0.897209
8.97405 4.70812 11.01865 -2.117261 -2.599428 2.871068
8.15497 0.52028 15.38289 0.558546 3.920501 0.884628
6.13612 4.84120 0.50499 2.489292 2.210332 1.329394
8.95797 7.96559 5.66821 3.756866 0.320122 1.369486
6.46181 7.75657 1.65147 -0.214112 1.219580 -3.391491
10.80275 10.47180 6.67402 -2.678593 1.675403 -2.208233
11.26668 9.37710 3.69087 1.124880 -1.133884 3.823960
8.48166 5.58387 7.81635 1.753487 15.062506 7.590973
5.79238 7.00860 7.72049 1.601446 -3.622731 0.038168
6.14348 4.99847 9.86954 4.217027 -0.078233 1.201603
9.69466 8.95101 14.20917 -0.923478 -1.378298 -2.561635
7.89427 7.69905 10.21341 -3.544402 -0.176134 -0.671283
10.88991 11.70080 12.64669 -2.833946 -0.313149 2.355210
10.59922 9.00773 11.05336 0.992242 3.909982 1.718320
7.91891 10.46426 11.86250 1.476135 -3.939791 -0.076454
8.62818 6.65633 16.34003 -2.947199 0.823499 -1.842877
5.69607 7.35978 15.60804 -2.102847 -3.078215 2.242386
6.71085 2.66733 5.42847 4.252723 -2.621781 -1.748306
5.95570 1.15467 3.01066 3.037614 -6.343631 -0.743115
8.21670 12.02395 7.52059 1.081390 3.283851 -0.801342
5.12510 13.11496 7.61320 1.547384 0.602721 -2.602738
9.08513 14.32880 13.26522 4.330211 1.383074 -1.137679
7.57190 14.23429 9.60996 -3.137459 1.664853 -1.720806
10.64601 0.23924 13.46147 -4.027457 0.182208 0.021027
10.75559 15.37429 10.79376 1.588893 1.729263 3.095902
7.80075 16.73344 11.66730 0.795406 -3.543649 -1.244185
9.77172 12.43102 15.46971 -2.054452 2.122316 -3.015138
14.91389 2.59390 5.48883 3.795468 0.313985 -0.265062
13.57682 3.43955 0.49658 -3.137961 -0.812345 1.856725
16.95315 5.10980 5.28499 -3.627671 -0.016428 -0.960041
0.10670 2.79563 3.13951 -0.205846 3.902883 -0.019923
14.55300 4.96165 3.27875 -0.709904 -4.005449 -1.045174
14.97020 0.54282 8.06827 -0.811059 3.728131 -1.418707
13.04274 0.66280 10.66439 0.505013 -2.355514 -2.965897
14.62140 2.52271 13.26595 2.064698 1.719008 2.949954
13.77693 3.38828 9.23598 -2.181307 -1.822819 2.379594
14.32711 5.37115 14.80663 3.288784 0.844012 -1.161075
14.17166 5.35242 11.70638 -1.137511 -4.224854 1.340450
13.59820 0.73952 15.68656 1.433493 3.923066 0.047631
10.82588 2.62683 15.86102 0.698950 -3.231191 -1.177795
12.24284 6.00325 1.66317 4.152861 -0.866291 0.512043
16.88514 8.34298 5.74030 -4.033473 0.341785 -1.711971
14.02461 8.52051 2.48171 -3.262187 -2.539253 0.605561
16.58577 11.57257 5.45178 -3.714247 -0.982881 1.448975
16.25724 9.74119 3.09083 2.536211 1.885705 3.243812
13.95774 9.60739 5.33374 1.521990 -1.437708 -3.240679
10.73351 7.61716 8.16428 -0.463787 -3.549890 -3.677379
11.62400 5.77565 9.82060 3.129794 -2.680060 -0.018100
15.02279 8.54085 15.24381 4.069320 -1.121111 -1.503465
12.60515 9.01814 8.58988 -0.822135 0.884480 3.129679
16.92598 11.19881 15.34008 -3.835624 0.304051 -2.410727
0.84500 8.80242 13.65508 -2.191035 3.272280 -1.353596
15.21073 6.41608 0.51947 -2.730569 2.505213 -2.268703
14.83886 14.34123 5.32046 3.525823 -0.588487 0.613490
13.96650 15.20277 16.91999 -1.527504 -2.756996 1.284918
16.95596 0.05550 5.49098 -3.510710 0.030753 0.080187
0.48635 14.73984 3.40545 -0.419103 4.103766 -0.511202
15.00002 16.35908 2.83938 0.293662 -3.465392 1.010380
14.04621 11.93343 7.52322 0.575545 3.679126 0.090928
11.17298 13.54956 7.62113 0.743043 -3.935383 0.224705
11.95176 11.85565 10.15102 2.147229 -1.216951 -3.096937
16.20268 13.57874 13.32831 -1.777442 2.195998 2.836059
13.63442 14.61696 9.42231 -3.524094 -1.051020 1.187869
16.27217 16.78575 14.08656 -3.390862 0.455977 -1.000371
16.34885 15.64749 11.05661 1.874605 0.691498 3.567258
13.54015 15.32033 12.64079 2.480051 0.950815 -3.214480
14.17154 12.39025 15.48129 1.825263 3.639698 -0.006065
12.03103 14.28451 14.40016 -1.326233 -3.102864 2.028453
2.77898 4.86808 2.92152 -0.192957 -2.609509 0.371194
0.64815 12.32760 1.86323 0.544892 0.703390 -0.173004
5.25523 2.11867 15.97940 0.356733 -2.312910 -0.289963
6.02047 3.95173 7.17253 -2.819939 5.241241 -0.413014
0.60787 11.31103 11.92917 3.843508 0.247189 -0.614608
4.67344 13.55992 16.06638 -0.078570 -0.148115 0.057971
2.13662 15.33639 9.62175 -1.681966 5.243914 1.184695
8.74748 10.79951 4.57850 0.795359 -3.650611 1.058408
8.65293 2.41699 3.14828 -0.704105 -3.103424 -0.232900
7.56157 14.93312 6.49975 1.773542 -2.136087 0.833913
11.91077 0.96109 1.27510 1.208302 -0.012610 -0.594672
12.56151 6.83414 4.66161 -8.536344 5.222184 -2.943272
13.56240 7.36831 10.09413 0.916155 -1.092377 -0.660865
13.63948 9.58255 11.43115 -3.335324 0.913889 0.406069
2.01898 3.93509 15.49509 -0.705385 1.008541 0.213913
0.80887 8.56618 10.60740 0.888470 -0.104782 1.207347
8.30078 4.36731 7.21989 2.996365 -3.190238 -1.246276
6.30817 10.14011 16.65737 -2.570392 -3.502790 -1.215421
8.18226 16.17888 2.73224 -0.191502 -1.109412 -3.174839
7.96876 0.00174 4.90524 -1.091492 2.084386 1.854118
4.05944 7.05606 9.69681 -1.755839 -0.162612 -0.229778
1.30230 3.16636 11.80356 2.057504 -1.016964 -0.797114
7.42215 6.80463 13.34804 1.809860 0.208729 1.235094
4.86641 9.23874 5.08188 -1.435641 -0.151582 1.048848
2.03076 9.37104 1.27145 -1.695633 -1.662465 0.525808
15.50865 6.31351 7.96765 0.267248 -0.805141 0.461218
1.59241 7.89384 7.67022 -0.894318 -1.226910 -0.310469
1.01916 10.76906 8.69653 -0.673618 0.832741 -0.842430
2.84344 13.68837 9.03202 2.885709 -6.754898 -3.126167
7.43309 10.75316 2.64651 -1.676538 -1.452271 -2.913243
7.04473 11.96864 0.19076 2.461964 5.234440 2.052313
9.76757 12.84048 4.73449 4.302393 5.916345 0.684473
8.09521 15.12653 16.16759 1.393411 -0.928484 0.597366
15.14267 13.10801 2.19166 0.633809 0.610487 -0.980828
5.33055 9.80859 9.85108 -0.268401 1.049228 0.711665
7.00966 12.79193 13.81866 -0.795111 -2.075271 -0.251209
12.11930 14.73052 2.60943 -0.634569 2.187050 0.775191
11.72535 1.30383 7.69652 0.756860 0.093588 -1.262604
0.10088 4.74425 13.15719 -3.108156 1.639716 1.730575
14.17651 6.67790 4.84234 13.543864 -0.703987 1.482114
15.29953 10.50438 12.58010 -0.148135 0.822420 4.495055
12.78541 8.35745 16.47341 0.727509 0.578571 -0.015025
11.62292 12.89838 0.35541 0.228560 0.213010 0.536547
3.28091 5.43167 2.15158 0.575576 0.187406 -0.676381
1.69548 12.45805 2.11757 1.572841 -0.606716 -0.243991
4.61904 2.41158 16.83011 -0.033115 -0.186577 0.017608
2.22357 5.59249 3.49998 -0.452230 0.262018 0.627573
0.24807 11.66739 1.10800 0.173115 -1.222798 -1.313919
5.57527 3.01647 15.46250 0.167231 0.303769 -0.274792
6.09873 8.98261 4.66453 0.538178 0.289234 -0.658816
2.28014 10.09692 0.17737 -0.257398 0.877295 -0.092629
15.01586 7.46206 8.51921 0.523765 0.152001 -0.885940
2.43874 8.88633 7.40567 0.882670 -0.121673 0.066755
2.01668 10.46636 9.57497 0.298603 1.014872 -0.559393
3.98068 12.97638 9.13987 0.948621 -1.565537 -0.646818
6.92730 11.99594 2.87932 -0.469732 -0.310962 0.068133
7.27699 12.53834 1.35167 1.155466 2.624917 0.473408
8.51050 13.23633 4.53526 -0.298476 -0.041114 0.333876
6.98980 15.70469 15.68652 -0.363434 -0.809046 -0.441128
14.43336 12.31348 2.96035 -1.222062 -0.061338 0.619965
5.89540 10.04043 8.65515 0.893821 -0.132377 0.008985
6.88776 13.93952 13.15867 0.292998 0.731824 0.364206
11.94487 13.48727 3.05247 0.649422 -0.437479 -0.042717
10.64604 1.04459 8.43326 -0.023673 -0.110326 0.918583
0.34553 5.84156 12.43188 -0.557375 0.403715 -0.235701
13.52868 5.52752 5.11006 3.808076 -2.607266 2.031245
16.00470 10.25891 11.49819 0.615258 -0.608354 0.021218
11.49123 8.11289 16.36416 -0.925963 -0.677949 0.592331
11.72673 11.56421 0.28188 0.401895 -0.353793 -0.755589
6.97627 4.06462 6.73741 -2.115873 0.288567 -0.725110
6.05327 3.78000 8.24532 1.025708 2.339670 0.846292
5.55011 3.09704 6.67026 -0.010381 1.972255 -2.635923
16.95900 11.45322 12.73876 -0.102190 1.059104 1.001136
1.38551 12.07421 11.97641 0.423690 0.342320 -0.072690
0.07455 11.41461 11.00599 -0.206486 0.425877 -0.722462
5.73437 13.51165 15.74925 -0.922036 0.272723 0.037986
4.30762 14.59773 16.02180 -0.102214 -0.144170 -0.129884
4.61064 13.21649 0.10776 -0.078197 0.064583 -0.001597
1.48469 14.58592 9.19232 -2.550858 1.310903 0.535113
2.51418 16.00328 8.83485 0.020617 0.262061 0.009957
2.98305 14.87758 10.13816 0.214108 1.977854 2.137471
7.85610 10.27968 4.26626 -0.228521 -1.145777 1.346943
8.48037 11.47679 5.34811 -1.232409 -0.676260 0.978622
9.16480 11.39031 3.74699 -0.364032 -1.591657 -0.082312
9.56566 2.39889 3.75296 -0.037919 -0.794568 -0.987280
8.81336 1.86298 2.21454 0.738685 -0.035564 0.634500
8.40584 3.45739 2.98307 0.858722 0.108476 0.134351
6.93083 15.51014 7.13648 -1.418161 0.646081 1.409200
7.35000 14.08440 5.84048 -0.481907 -0.739908 0.010591
6.96173 15.45431 5.74746 -0.408637 0.446970 -0.523632
12.61016 1.13194 2.11597 -0.195124 -0.046522 -0.240322
10.92806 1.29431 1.52819 -0.846889 0.298004 0.307211
11.90010 16.89909 1.02484 -0.082324 -0.219327 -0.154044
13.04476 6.08772 3.99016 -3.687359 -0.262837 -2.413667
12.92234 6.74474 5.70101 -3.408519 0.746649 1.803578
11.47586 6.69340 4.66868 -0.966227 -0.598500 0.211949
14.08287 8.28965 9.96079 0.678990 0.069253 -0.646738
12.92835 7.42988 10.97700 -0.500054 -0.486528 -0.381407
14.25376 6.55815 10.20529 0.574992 -0.621493 0.338613
13.42491 10.09320 12.40493 -1.149130 -0.466177 -1.149162
13.79617 8.54823 11.61552 0.252988 -0.162891 0.974556
14.52465 9.99546 10.99868 -0.603513 0.059526 -1.710361
2.25443 4.20624 14.46025 -0.537218 -0.275967 0.376489
2.89941 3.58078 16.01257 0.050318 -0.038904 0.062389
1.25915 3.17565 15.51398 -0.843919 -0.132241 -0.177011
1.36092 7.62225 10.56261 -0.292332 -0.163910 0.173878
16.74146 8.36535 10.69327 -0.278418 -0.154161 0.021338
1.01398 9.08132 9.66144 -0.380948 -0.820743 0.501076
7.87752 5.14424 6.52941 -0.596527 -1.626275 -3.689953
7.70902 4.29758 8.14755 -0.535483 -3.028773 1.029082
9.40197 4.56240 7.41407 2.199448 -3.326067 -1.488057
5.67593 11.04724 16.42159 -0.265771 -2.239672 -0.561349
7.35634 10.35210 16.45801 0.257341 -1.690493 -0.655352
5.96418 9.31923 16.04043 -0.255900 -0.600344 -0.462064
8.72317 15.96955 1.80742 -0.014178 -0.252294 -0.452319
8.65979 0.01666 3.21543 0.266581 -0.230198 -1.060539
8.23040 15.30903 3.37706 0.461161 -0.417431 -0.242683
9.02074 16.92340 4.68822 0.518217 -0.251724 0.733757
7.42177 16.14595 4.49716 0.080392 0.607761 0.691030
7.82331 0.05712 5.97457 0.131905 0.246868 0.372174
4.82925 6.31643 9.81513 -0.008473 -0.330132 0.407330
4.46185 7.90335 9.14529 -0.342419 -0.150627 0.109230
3.67801 7.35318 10.67947 0.048854 0.129749 0.048995
1.42694 2.09131 11.65960 0.362615 0.100286 -0.081055
1.59004 3.37808 12.84713 0.302483 -0.491292 -0.670846
0.26915 3.44199 11.62283 0.195498 -0.591808 -0.638697
6.56181 6.89845 14.02887 0.664951 -0.035151 -0.412833
7.41914 7.54972 12.53988 0.917484 -0.699764 0.579132
7.42911 5.84831 12.88989 0.154878 -1.009795 -0.253589
-----------------------------------------------------------------------------------
total drift: 0.037816 0.024288 -0.060315
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.3270022966 eV
energy without entropy= -1800.2731213983 energy(sigma->0) = -1800.30904200
d Force = 0.3911841E-01[ 0.391E-01, 0.392E-01] d Energy = 0.3912558E-01-0.717E-05
d Force =-0.3849970E-01[-0.386E-01,-0.384E-01] d Ewald =-0.3849908E-01-0.625E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.40E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 111 -------------------------------------------
--------------------------------------------
Iteration 111( 1) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 111( 2) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 111( 3) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 111( 4) number of electron 1312.0000232 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.8381144 -504.3693140 -540.1140107 -5.5606826 -3.6557726 39.0047630
in kB -172.7853888 -164.4797641 -176.1364591 -1.8133930 -1.1921832 12.7198345
external PRESSURE = -171.1338707 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.17 kB
total pressure = -167.96 kB
Total+kin. -169.520 -161.293 -173.081 -2.100 -0.948 12.723
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12416 1.34148 16.78489 0.188493 -0.682193 0.034039
4.13767 1.63338 6.54879 -2.259618 -0.941892 -1.454140
1.37939 3.74790 1.97390 -1.206507 -0.291646 -0.725268
4.15853 4.05761 4.13670 0.851310 0.483033 1.268723
1.77551 1.76777 8.61639 -0.007631 0.957915 0.075387
4.09034 1.03180 14.66356 -0.960533 -0.754588 -1.351703
2.40362 4.13048 10.64687 0.725988 0.882152 -1.582403
4.57923 3.98415 13.03394 0.268308 -0.077747 -0.436437
1.39622 5.47987 16.38612 -1.161830 1.113279 0.749874
4.99598 5.44549 6.84434 -2.450205 1.355544 -1.072137
0.97922 10.59784 2.66090 -0.656613 -0.136851 2.200172
3.99442 10.73354 3.83839 -1.133782 1.022782 -1.790179
2.63087 6.34697 8.69333 0.754191 -2.335309 -0.134423
3.99845 6.59607 15.27501 -0.753591 0.376872 0.534415
1.39940 9.61942 12.04532 1.126511 -0.681246 1.718785
4.21285 9.19393 13.33963 -0.228956 0.326880 -0.568520
1.24301 13.26352 0.27412 -0.172843 1.167787 -0.985602
4.00904 13.25902 5.88326 -1.363200 -0.481463 -0.233927
1.52683 15.85461 2.12621 -0.328820 0.233187 -0.125727
4.10443 16.17433 4.30084 -0.343434 0.053573 -0.375001
1.48790 12.63325 7.77613 -0.660527 -0.315252 -3.316866
3.63117 12.44655 15.00138 -1.523846 -0.784446 -1.342184
1.20514 16.34074 10.87239 -2.721010 2.446958 2.572524
3.83596 15.29472 12.83344 -0.677591 -0.106824 0.263766
6.87890 1.21222 16.74687 0.823058 -0.844063 0.201625
8.16561 2.78653 6.40728 1.705825 -4.926378 -1.590710
7.01192 3.81241 2.00445 -0.726949 0.372535 -1.072855
10.05866 4.15638 4.24772 0.561074 -0.118664 -0.429492
6.65030 1.48749 8.77319 0.994933 -1.251152 1.399763
9.64356 1.55921 14.56473 0.086635 0.137259 -0.403459
7.18997 3.98485 11.03402 0.128954 -0.615287 0.461371
9.97716 4.17279 12.52891 0.311955 0.333075 0.180893
6.73051 6.66259 0.02242 0.719891 -0.249532 0.589885
9.77672 6.67346 6.79571 1.955137 2.973647 -0.281152
6.05867 9.65003 1.45570 -2.239399 -1.612959 0.399452
10.02230 9.58435 5.20702 0.959836 -0.440006 0.532807
7.09491 6.38523 8.92523 -1.904318 1.647457 1.480912
8.98998 7.03130 14.35582 2.000572 -0.047098 0.725219
6.78083 9.00760 11.19315 2.205943 0.085675 0.585952
9.73985 10.00134 12.45651 0.160360 -0.308020 -0.559435
8.04817 13.04905 15.66680 2.377674 0.948841 -0.772688
10.01619 12.21540 6.76191 0.483729 -0.223674 2.944866
6.37885 16.55794 2.34530 -1.615158 0.375978 -1.300333
7.28057 1.58538 4.11670 -2.003100 0.077744 0.068219
7.09567 13.61561 7.76510 0.346687 -1.841521 1.861025
10.46398 13.17056 13.94078 0.129572 -0.216169 0.207780
6.57747 15.69363 10.38954 0.709176 -0.880147 -0.525627
9.59434 15.92126 12.30609 0.400834 -0.353236 0.002662
12.48519 1.94904 16.78277 0.817355 1.019110 -1.358798
16.02414 1.43863 6.61759 0.303213 -0.078675 0.287160
12.97330 4.37036 2.17253 -0.665820 -0.478495 -1.641055
15.86365 3.83982 4.27288 1.263032 -0.257857 0.295724
13.43811 1.47202 8.95126 1.401336 0.185041 2.370170
15.24575 1.38185 14.76170 -0.684895 -0.568916 0.053185
12.79704 4.42246 10.67429 -0.626876 0.458365 -0.229705
14.98677 4.45800 13.25765 -2.415156 0.698502 0.193331
13.58809 7.26115 1.11490 0.685466 -0.909899 1.191085
15.95501 6.64799 5.90671 4.237453 0.598455 0.226447
12.95592 8.57767 4.05668 0.124864 4.279415 -2.325885
15.87341 9.80401 4.92793 0.654500 -0.341622 -0.945761
12.47171 7.05355 8.59806 -4.079724 2.335089 2.406939
15.51096 6.68287 15.65356 -0.386484 -0.355269 0.171458
12.18869 9.87494 10.27046 -2.340634 0.378695 -2.891502
16.31238 9.70946 14.27087 2.223098 -1.331685 2.312497
13.00909 13.74257 15.99197 1.331855 0.148080 -1.273307
15.55912 12.87114 6.47667 0.191974 0.610933 -0.065807
14.10011 14.92530 1.84239 0.335736 0.835303 -0.620093
16.05170 15.64081 4.31512 0.053272 -0.257828 -1.078073
12.71432 12.95796 8.67226 -0.744472 0.013685 0.398691
15.96165 12.85898 15.13257 0.222444 -0.354432 0.233275
12.74232 15.72431 10.85446 0.385178 0.531827 0.232613
15.55636 15.38889 12.82132 0.340229 -0.089116 -0.982330
0.33744 16.97269 1.02392 3.871528 0.443144 -0.139946
3.19344 2.99916 5.51033 3.801471 -1.099697 -0.590893
2.26383 2.50894 0.79854 -4.052292 -0.370287 0.847399
4.97410 5.58050 4.98519 -1.459464 -2.702352 2.008276
5.56476 2.98191 3.19427 -1.218303 7.169482 -0.497895
2.81727 0.57635 7.54421 0.189807 4.122977 0.348854
0.40345 2.59974 7.47390 0.045346 -3.900456 0.567699
0.91937 1.10273 10.22145 2.052958 -2.516914 -2.778320
3.98513 2.09302 12.97809 1.341303 1.945564 3.167414
3.04294 3.05546 9.23549 -3.842360 -0.946916 1.406950
4.06592 4.68493 14.77919 3.087741 3.339042 -3.360411
6.49621 4.10848 12.84528 -2.874063 -0.745819 -3.223652
3.80731 4.98161 11.62591 -0.753846 -3.921836 1.413175
2.18864 0.49776 15.28749 1.352896 2.520818 1.927805
16.53771 2.37351 15.99190 0.200888 -3.971556 -0.845577
0.42114 4.96774 0.90878 3.896913 -1.195440 -0.709547
4.81981 12.46987 4.30238 -3.015415 -1.146458 2.257263
4.24894 10.17137 1.98800 3.640819 0.765879 2.684874
2.09115 10.81425 4.20899 1.889551 -0.926552 -3.851759
3.25132 5.10804 7.45294 2.522236 3.289354 0.846831
1.46329 5.48624 9.85610 3.729349 -1.039251 -0.728960
3.09905 7.77938 14.06673 4.665881 0.000342 1.152612
4.72183 10.71080 14.65448 -3.480223 -0.060012 -2.351100
5.83963 8.26334 12.69870 -3.376941 4.772897 -1.956387
3.28447 9.88918 11.90729 -1.489479 -2.115589 3.574307
2.91035 6.55305 16.80241 -0.204117 -1.697512 -3.841244
0.31275 6.41691 15.16026 -1.776610 -0.546447 4.527360
3.33709 15.05622 5.60997 3.128110 -1.125279 -2.311337
2.44911 14.65185 0.89810 -3.908561 -0.216860 1.292700
5.14104 0.53652 5.29149 -4.357169 -0.990229 1.267983
5.27926 15.27930 3.15222 -0.460931 3.841881 1.076015
2.75327 0.01652 3.15754 0.383204 -3.861531 0.281998
2.36189 12.28211 6.13193 1.983830 2.993425 2.788861
16.84108 13.64893 7.62881 1.054984 -3.319961 -1.826340
3.09628 13.44914 13.37564 2.176368 1.406077 1.667060
4.92219 16.27884 14.17754 -3.719099 1.316061 -1.787203
4.86049 14.87210 11.14014 0.983484 2.169425 1.778842
2.21465 16.42419 12.54138 1.345811 -2.324241 -2.568990
2.05577 11.95415 16.04115 2.223055 3.627502 0.389694
16.70350 14.03994 16.42639 1.615614 -3.940709 -1.220803
6.17155 16.63032 0.52207 1.181074 3.163193 1.975458
9.56525 2.59743 5.25976 -0.736573 2.932059 4.328847
7.90448 2.31250 1.09699 -5.081899 0.387155 -4.258618
10.91047 5.49890 5.57990 -3.837902 -0.978583 0.428470
11.54428 3.33324 3.09675 0.819369 3.603645 0.253091
8.43332 4.95506 3.12208 0.241614 0.167526 0.276865
8.18420 1.43366 7.69141 -3.161873 2.428184 0.081318
5.29537 2.54732 7.90812 -2.134766 -10.116387 3.058791
5.98268 16.76174 8.91030 2.389886 1.368945 2.489520
8.83118 2.86915 13.42690 4.033059 -0.027106 0.460880
7.18067 2.09280 10.55972 -1.151380 2.862705 -2.602985
10.41317 5.74980 13.71941 -2.985240 -0.741551 -1.076686
11.67106 3.31769 11.87510 -1.212062 3.757824 -0.897575
8.97404 4.70808 11.01862 -2.117427 -2.599316 2.871065
8.15501 0.52032 15.38289 0.558179 3.919861 0.884234
6.13613 4.84118 0.50501 2.489961 2.209892 1.330280
8.95791 7.96555 5.66822 3.757692 0.320333 1.368953
6.46182 7.75659 1.65147 -0.212732 1.219165 -3.391511
10.80274 10.47182 6.67396 -2.678470 1.674411 -2.208619
11.26667 9.37710 3.69081 1.124071 -1.133509 3.822516
8.48158 5.58391 7.81640 1.748743 15.046153 7.584225
5.79237 7.00855 7.72051 1.601929 -3.622614 0.038745
6.14342 4.99849 9.86958 4.217685 -0.078288 1.201356
9.69465 8.95098 14.20921 -0.923364 -1.378509 -2.559823
7.89427 7.69907 10.21343 -3.544324 -0.177092 -0.671674
10.88995 11.70081 12.64670 -2.833581 -0.312486 2.355391
10.59920 9.00775 11.05334 0.992310 3.909888 1.718389
7.91890 10.46423 11.86243 1.476389 -3.939809 -0.075961
8.62822 6.65630 16.33999 -2.946857 0.824728 -1.841997
5.69607 7.35975 15.60801 -2.102045 -3.077917 2.243109
6.71091 2.66734 5.42850 4.251781 -2.622211 -1.748832
5.95577 1.15456 3.01060 3.036010 -6.339552 -0.741920
8.21675 12.02387 7.52054 1.081350 3.284137 -0.800907
5.12508 13.11496 7.61318 1.548634 0.602828 -2.603559
9.08514 14.32889 13.26522 4.329803 1.382653 -1.137740
7.57190 14.23426 9.61005 -3.137471 1.665502 -1.720812
10.64600 0.23926 13.46143 -4.027604 0.181513 0.020451
10.75561 15.37424 10.79385 1.588718 1.729494 3.095066
7.80073 16.73341 11.66729 0.795054 -3.543421 -1.244700
9.77166 12.43107 15.46965 -2.052982 2.121393 -3.014046
14.91397 2.59387 5.48882 3.795460 0.313832 -0.264629
13.57679 3.43950 0.49654 -3.137627 -0.810537 1.857448
16.95314 5.10976 5.28501 -3.627729 -0.017426 -0.960383
0.10679 2.79558 3.13959 -0.206161 3.902837 -0.020637
14.55300 4.96156 3.27872 -0.710463 -4.005404 -1.045325
14.97020 0.54278 8.06822 -0.810873 3.728245 -1.418290
13.04272 0.66277 10.66436 0.505139 -2.355543 -2.965730
14.62142 2.52273 13.26606 2.064799 1.718844 2.949166
13.77686 3.38831 9.23591 -2.180540 -1.823326 2.379581
14.32717 5.37115 14.80667 3.288701 0.844830 -1.160845
14.17169 5.35244 11.70637 -1.137448 -4.225300 1.340715
13.59812 0.73962 15.68656 1.434819 3.922198 0.046839
10.82590 2.62680 15.86108 0.698663 -3.230757 -1.178475
12.24283 6.00327 1.66320 4.152649 -0.864731 0.510595
16.88511 8.34292 5.74030 -4.033210 0.342645 -1.711538
14.02456 8.52060 2.48175 -3.262351 -2.539400 0.603043
16.58571 11.57264 5.45178 -3.713831 -0.983066 1.449385
16.25721 9.74120 3.09088 2.535771 1.885721 3.244051
13.95777 9.60733 5.33375 1.521112 -1.436783 -3.241161
10.73347 7.61714 8.16429 -0.463529 -3.549967 -3.677516
11.62401 5.77560 9.82060 3.129997 -2.679994 -0.018121
15.02285 8.54087 15.24382 4.068928 -1.121449 -1.503135
12.60515 9.01815 8.58986 -0.821963 0.883595 3.129857
16.92594 11.19883 15.34009 -3.835513 0.303988 -2.410808
0.84503 8.80242 13.65505 -2.191475 3.272101 -1.353230
15.21068 6.41609 0.51941 -2.731586 2.505983 -2.268249
14.83887 14.34119 5.32046 3.526082 -0.588080 0.613346
13.96648 15.20274 16.92010 -1.527164 -2.757087 1.283619
16.95594 0.05552 5.49098 -3.510122 0.030806 0.080524
0.48634 14.73991 3.40549 -0.418710 4.103413 -0.511244
15.00005 16.35901 2.83934 0.294050 -3.465147 1.010442
14.04616 11.93348 7.52324 0.575644 3.678788 0.091119
11.17297 13.54953 7.62110 0.742663 -3.935317 0.225334
11.95184 11.85569 10.15106 2.146916 -1.216889 -3.096999
16.20269 13.57879 13.32835 -1.777682 2.195722 2.835580
13.63436 14.61694 9.42227 -3.523935 -1.050585 1.188360
16.27211 16.78578 14.08649 -3.390416 0.455527 -1.000238
16.34883 15.64757 11.05660 1.873982 0.690922 3.567913
13.54015 15.32039 12.64073 2.479717 0.950474 -3.214247
14.17153 12.39027 15.48131 1.824421 3.639377 -0.006091
12.03099 14.28450 14.40016 -1.325775 -3.102937 2.028607
2.77903 4.86805 2.92155 -0.194271 -2.611124 0.370231
0.64827 12.32762 1.86323 0.544143 0.703191 -0.173883
5.25524 2.11863 15.97940 0.353603 -2.312552 -0.286802
6.02049 3.95189 7.17247 -2.824392 5.235754 -0.412358
0.60794 11.31105 11.92917 3.852361 0.246099 -0.620491
4.67339 13.55991 16.06630 -0.074723 -0.144332 0.060507
2.13660 15.33647 9.62178 -1.681698 5.253019 1.193319
8.74752 10.79943 4.57855 0.799347 -3.652237 1.049560
8.65296 2.41692 3.14821 -0.701621 -3.103640 -0.232434
7.56159 14.93307 6.49973 1.773805 -2.138944 0.827306
11.91081 0.96110 1.27508 1.216628 -0.014137 -0.594348
12.56136 6.83408 4.66156 -8.529051 5.216566 -2.940201
13.56241 7.36829 10.09419 0.907392 -1.094720 -0.660257
13.63947 9.58252 11.43112 -3.341845 0.921447 0.412609
2.01897 3.93506 15.49502 -0.705827 1.012805 0.213882
0.80882 8.56619 10.60743 0.889913 -0.106720 1.204087
8.30084 4.36729 7.21989 3.001369 -3.178683 -1.242965
6.30819 10.14003 16.65736 -2.574339 -3.495647 -1.214213
8.18225 16.17895 2.73223 -0.192189 -1.110923 -3.177533
7.96876 0.00162 4.90532 -1.096571 2.086570 1.850432
4.05948 7.05602 9.69686 -1.760073 -0.159996 -0.230453
1.30239 3.16641 11.80349 2.059374 -1.019443 -0.792284
7.42208 6.80456 13.34806 1.809250 0.218543 1.238092
4.86647 9.23874 5.08182 -1.438799 -0.150578 1.050124
2.03080 9.37100 1.27153 -1.695794 -1.661102 0.524948
15.50862 6.31347 7.96766 0.265471 -0.800139 0.463575
1.59241 7.89384 7.67021 -0.894487 -1.227384 -0.309937
1.01914 10.76904 8.69650 -0.669603 0.832309 -0.838845
2.84350 13.68835 9.03199 2.896976 -6.767266 -3.125343
7.43310 10.75318 2.64651 -1.676580 -1.448181 -2.911574
7.04473 11.96867 0.19074 2.459128 5.228372 2.048034
9.76758 12.84048 4.73451 4.302754 5.914624 0.685134
8.09519 15.12657 16.16759 1.393674 -0.929106 0.597284
15.14265 13.10801 2.19158 0.637724 0.612976 -0.984806
5.33049 9.80857 9.85110 -0.267670 1.048987 0.710541
7.00970 12.79191 13.81870 -0.794497 -2.078263 -0.250324
12.11927 14.73054 2.60939 -0.633837 2.187654 0.773916
11.72535 1.30388 7.69651 0.756956 0.094109 -1.262584
0.10087 4.74430 13.15721 -3.106872 1.638033 1.729754
14.17657 6.67788 4.84236 13.534125 -0.704402 1.481768
15.29958 10.50439 12.58012 -0.151705 0.823663 4.499050
12.78543 8.35741 16.47342 0.729341 0.580787 -0.014617
11.62296 12.89840 0.35539 0.227635 0.211318 0.537194
3.28064 5.43183 2.15159 0.577044 0.187430 -0.677391
1.69566 12.45800 2.11744 1.573193 -0.607268 -0.243914
4.61904 2.41146 16.83030 -0.031124 -0.187156 0.014316
2.22351 5.59239 3.49991 -0.453062 0.262397 0.629103
0.24858 11.66714 1.10798 0.173752 -1.222464 -1.314146
5.57519 3.01642 15.46247 0.167348 0.304544 -0.274748
6.09862 8.98261 4.66439 0.541428 0.288659 -0.660006
2.27993 10.09706 0.17749 -0.257353 0.876713 -0.092460
15.01592 7.46231 8.51932 0.525729 0.146871 -0.887973
2.43878 8.88627 7.40571 0.883127 -0.120993 0.066522
2.01701 10.46651 9.57495 0.294298 1.015232 -0.562580
3.98081 12.97615 9.13969 0.941293 -1.566775 -0.650133
6.92725 11.99620 2.87921 -0.467613 -0.315145 0.067377
7.27697 12.53845 1.35146 1.155908 2.625874 0.476380
8.51056 13.23629 4.53522 -0.299776 -0.040700 0.333882
6.98967 15.70443 15.68649 -0.363855 -0.808256 -0.441117
14.43356 12.31348 2.96015 -1.225251 -0.064688 0.623587
5.89532 10.04047 8.65510 0.893139 -0.132592 0.010236
6.88741 13.93928 13.15856 0.292977 0.734418 0.363290
11.94493 13.48731 3.05239 0.649336 -0.438675 -0.042132
10.64610 1.04427 8.43316 -0.024185 -0.110717 0.919121
0.34522 5.84163 12.43186 -0.557047 0.403836 -0.235833
13.52892 5.52742 5.11033 3.805681 -2.602176 2.029548
16.00472 10.25899 11.49843 0.617878 -0.609712 0.016317
11.49144 8.11263 16.36402 -0.930273 -0.678781 0.592187
11.72697 11.56424 0.28174 0.401327 -0.354314 -0.755284
6.97608 4.06455 6.73714 -2.111291 0.290249 -0.725022
6.05294 3.78028 8.24530 1.025193 2.337975 0.845127
5.55013 3.09727 6.66997 -0.011027 1.973066 -2.631517
16.95958 11.45343 12.73870 -0.111003 1.060085 1.011329
1.38566 12.07419 11.97629 0.424046 0.341503 -0.073132
0.07453 11.41481 11.00621 -0.208435 0.425900 -0.726046
5.73451 13.51173 15.74926 -0.926499 0.273207 0.038645
4.30746 14.59783 16.02207 -0.100599 -0.148019 -0.130349
4.61066 13.21633 0.10769 -0.078177 0.064948 -0.003143
1.48465 14.58608 9.19230 -2.547349 1.312492 0.536416
2.51429 16.00350 8.83493 0.018969 0.259215 0.012602
2.98308 14.87799 10.13853 0.205143 1.979891 2.130059
7.85608 10.27974 4.26651 -0.230626 -1.146940 1.344161
8.48036 11.47658 5.34788 -1.233637 -0.669354 0.986336
9.16486 11.39041 3.74708 -0.364897 -1.593610 -0.081511
9.56569 2.39874 3.75303 -0.039181 -0.796044 -0.987818
8.81340 1.86270 2.21449 0.738028 -0.032545 0.636806
8.40624 3.45750 2.98340 0.855430 0.106926 0.130907
6.93089 15.51001 7.13638 -1.420731 0.648282 1.411904
7.35003 14.08414 5.84057 -0.481376 -0.736815 0.012328
6.96166 15.45431 5.74736 -0.406181 0.444309 -0.521115
12.61037 1.13192 2.11600 -0.197947 -0.046974 -0.243269
10.92827 1.29448 1.52796 -0.852636 0.299536 0.309480
11.90011 16.89908 1.02479 -0.082566 -0.218609 -0.153740
13.04461 6.08749 3.98994 -3.686199 -0.258763 -2.406675
12.92200 6.74500 5.70120 -3.406558 0.745878 1.795888
11.47564 6.69337 4.66884 -0.964046 -0.597907 0.210328
14.08278 8.28945 9.96085 0.682708 0.076096 -0.647340
12.92820 7.42988 10.97696 -0.499305 -0.485821 -0.381798
14.25355 6.55813 10.20542 0.578308 -0.624974 0.338654
13.42464 10.09328 12.40505 -1.146445 -0.468374 -1.154450
13.79642 8.54849 11.61568 0.253097 -0.171358 0.974908
14.52442 9.99545 10.99868 -0.597507 0.063099 -1.712004
2.25433 4.20640 14.46020 -0.536481 -0.276445 0.376627
2.89928 3.58090 16.01264 0.052936 -0.039960 0.062593
1.25922 3.17569 15.51393 -0.846228 -0.134636 -0.177099
1.36102 7.62231 10.56223 -0.293380 -0.163031 0.175928
16.74142 8.36522 10.69316 -0.278131 -0.154092 0.021384
1.01405 9.08121 9.66140 -0.381708 -0.819335 0.501845
7.87727 5.14412 6.52897 -0.591388 -1.628717 -3.681053
7.70887 4.29696 8.14757 -0.529676 -3.022763 1.024811
9.40257 4.56222 7.41380 2.185971 -3.322584 -1.487816
5.67552 11.04717 16.42133 -0.259280 -2.244022 -0.558359
7.35633 10.35200 16.45777 0.257621 -1.689616 -0.655198
5.96404 9.31904 16.04070 -0.255539 -0.600727 -0.463137
8.72324 15.96962 1.80743 -0.014911 -0.252502 -0.452351
8.66000 0.01656 3.21529 0.267142 -0.226930 -1.057334
8.23037 15.30910 3.37696 0.461255 -0.419024 -0.241268
9.02066 16.92334 4.68846 0.521568 -0.252546 0.731804
7.42160 16.14595 4.49714 0.081254 0.608054 0.691195
7.82318 0.05710 5.97454 0.131222 0.246687 0.375511
4.82923 6.31651 9.81516 -0.005304 -0.333609 0.407841
4.46181 7.90315 9.14505 -0.342232 -0.149462 0.110551
3.67792 7.35307 10.67953 0.049788 0.130547 0.047971
1.42690 2.09128 11.65976 0.362243 0.101351 -0.082342
1.59044 3.37783 12.84714 0.300160 -0.489388 -0.672555
0.26932 3.44212 11.62279 0.193191 -0.591193 -0.638183
6.56184 6.89848 14.02912 0.665833 -0.034387 -0.415921
7.41953 7.54941 12.53957 0.915100 -0.699535 0.581419
7.42903 5.84846 12.89000 0.154826 -1.018830 -0.256488
-----------------------------------------------------------------------------------
total drift: 0.035565 0.023169 -0.062030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.3664546750 eV
energy without entropy= -1800.3129809592 energy(sigma->0) = -1800.34863010
d Force = 0.3945339E-01[ 0.394E-01, 0.395E-01] d Energy = 0.3945238E-01 0.101E-05
d Force =-0.3787262E-01[-0.380E-01,-0.378E-01] d Ewald =-0.3787244E-01-0.178E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.40E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 112 -------------------------------------------
--------------------------------------------
Iteration 112( 1) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 112( 2) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 112( 3) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 112( 4) number of electron 1312.0000232 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.8405768 -504.3827272 -540.1311497 -5.5588743 -3.6538356 38.9980111
in kB -172.7861919 -164.4841382 -176.1420483 -1.8128033 -1.1915515 12.7176327
external PRESSURE = -171.1374595 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.18 kB
total pressure = -167.96 kB
Total+kin. -169.513 -161.285 -173.080 -2.101 -0.946 12.722
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12417 1.34141 16.78490 0.187850 -0.681336 0.033996
4.13764 1.63338 6.54880 -2.257793 -0.940610 -1.452836
1.37935 3.74787 1.97390 -1.205703 -0.291379 -0.724222
4.15851 4.05762 4.13666 0.852883 0.482857 1.268836
1.77551 1.76778 8.61644 -0.007996 0.957946 0.075039
4.09030 1.03179 14.66357 -0.959901 -0.754467 -1.351718
2.40362 4.13043 10.64686 0.727006 0.883708 -1.583588
4.57916 3.98416 13.03389 0.268901 -0.077200 -0.436171
1.39624 5.47986 16.38616 -1.161638 1.112769 0.748839
4.99601 5.44547 6.84431 -2.451588 1.357716 -1.072479
0.97921 10.59787 2.66090 -0.656693 -0.136445 2.201290
3.99444 10.73356 3.83840 -1.134751 1.022192 -1.790220
2.63089 6.34701 8.69334 0.754518 -2.336818 -0.134358
3.99846 6.59610 15.27500 -0.754313 0.375642 0.533614
1.39935 9.61939 12.04528 1.127990 -0.680803 1.719183
4.21286 9.19390 13.33966 -0.228878 0.327182 -0.570392
1.24298 13.26351 0.27411 -0.174082 1.168409 -0.986410
4.00907 13.25901 5.88323 -1.363775 -0.481618 -0.233430
1.52680 15.85461 2.12618 -0.329554 0.232259 -0.124586
4.10435 16.17431 4.30084 -0.342965 0.054079 -0.375379
1.48792 12.63325 7.77608 -0.662128 -0.314475 -3.315885
3.63121 12.44658 15.00138 -1.524851 -0.785943 -1.343399
1.20517 16.34073 10.87238 -2.722468 2.447382 2.573333
3.83590 15.29477 12.83347 -0.677079 -0.107579 0.263423
6.87884 1.21223 16.74688 0.824425 -0.844661 0.201264
8.16561 2.78650 6.40724 1.707481 -4.925259 -1.588764
7.01192 3.81238 2.00443 -0.725586 0.371889 -1.071543
10.05862 4.15638 4.24770 0.562011 -0.118332 -0.429351
6.65025 1.48748 8.77323 0.994227 -1.249273 1.398026
9.64352 1.55925 14.56473 0.086976 0.136872 -0.402559
7.18997 3.98486 11.03403 0.128656 -0.615269 0.461504
9.97720 4.17279 12.52890 0.311401 0.333074 0.181093
6.73051 6.66259 0.02242 0.718651 -0.250849 0.589789
9.77671 6.67350 6.79570 1.953232 2.970572 -0.279745
6.05865 9.65002 1.45574 -2.238166 -1.611029 0.398532
10.02228 9.58435 5.20708 0.960227 -0.439775 0.532790
7.09492 6.38524 8.92529 -1.903778 1.645808 1.478965
8.98993 7.03128 14.35584 2.001607 -0.046596 0.723999
6.78084 9.00759 11.19314 2.204864 0.086843 0.586406
9.73987 10.00130 12.45646 0.160303 -0.306087 -0.559440
8.04817 13.04905 15.66685 2.379888 0.949875 -0.774108
10.01619 12.21542 6.76201 0.482871 -0.223063 2.942179
6.37883 16.55794 2.34530 -1.612953 0.376363 -1.300440
7.28059 1.58540 4.11671 -2.002048 0.075212 0.067683
7.09565 13.61555 7.76512 0.346702 -1.841295 1.860912
10.46401 13.17060 13.94072 0.131761 -0.215955 0.211044
6.57751 15.69367 10.38953 0.709338 -0.880409 -0.524469
9.59431 15.92123 12.30611 0.401266 -0.354289 0.004151
12.48519 1.94904 16.78274 0.817012 1.016953 -1.357221
16.02418 1.43861 6.61756 0.303204 -0.079592 0.286438
12.97327 4.37034 2.17251 -0.665999 -0.480726 -1.640671
15.86364 3.83982 4.27291 1.262442 -0.259362 0.295590
13.43813 1.47200 8.95122 1.400645 0.184954 2.369633
15.24575 1.38184 14.76166 -0.686134 -0.569135 0.053790
12.79704 4.42251 10.67429 -0.627270 0.458010 -0.230334
14.98675 4.45798 13.25766 -2.413641 0.698404 0.193462
13.58815 7.26117 1.11492 0.685183 -0.909876 1.191151
15.95504 6.64804 5.90673 4.240388 0.600866 0.231432
12.95594 8.57770 4.05675 0.122613 4.280858 -2.328514
15.87346 9.80396 4.92794 0.654343 -0.340478 -0.946618
12.47164 7.05359 8.59805 -4.078791 2.335596 2.408768
15.51098 6.68288 15.65353 -0.386137 -0.355235 0.171324
12.18869 9.87495 10.27045 -2.340605 0.377437 -2.890817
16.31242 9.70945 14.27084 2.222865 -1.329820 2.311989
13.00910 13.74256 15.99195 1.328846 0.147275 -1.268259
15.55912 12.87111 6.47666 0.191660 0.612899 -0.067055
14.10015 14.92529 1.84236 0.329120 0.834709 -0.618965
16.05172 15.64080 4.31517 0.049847 -0.257704 -1.081112
12.71428 12.95797 8.67229 -0.743268 0.013487 0.398101
15.96161 12.85896 15.13256 0.219526 -0.354501 0.235014
12.74234 15.72429 10.85445 0.385076 0.531884 0.233589
15.55637 15.38890 12.82133 0.340231 -0.089474 -0.982054
0.33744 16.97269 1.02396 3.872204 0.443282 -0.140594
3.19348 2.99921 5.51037 3.801076 -1.100486 -0.590708
2.26377 2.50892 0.79848 -4.052172 -0.370917 0.847210
4.97409 5.58042 4.98520 -1.459593 -2.702007 2.007253
5.56469 2.98196 3.19431 -1.220006 7.168713 -0.496213
2.81728 0.57636 7.54420 0.190125 4.122897 0.348733
0.40345 2.59967 7.47397 0.045559 -3.900273 0.567670
0.91933 1.10270 10.22145 2.053359 -2.517500 -2.777985
3.98513 2.09302 12.97811 1.340914 1.945430 3.167361
3.04293 3.05545 9.23552 -3.842415 -0.947243 1.406735
4.06592 4.68504 14.77918 3.087312 3.338771 -3.360123
6.49616 4.10848 12.84526 -2.873885 -0.745828 -3.223690
3.80727 4.98162 11.62595 -0.753635 -3.922223 1.412997
2.18866 0.49773 15.28746 1.353172 2.520711 1.927885
16.53779 2.37350 15.99186 0.201067 -3.971940 -0.845279
0.42118 4.96774 0.90880 3.896460 -1.195578 -0.709403
4.81979 12.46992 4.30243 -3.015337 -1.146177 2.257371
4.24889 10.17142 1.98804 3.641406 0.765850 2.684714
2.09116 10.81426 4.20897 1.889866 -0.926363 -3.851217
3.25131 5.10808 7.45293 2.522510 3.289017 0.846776
1.46331 5.48625 9.85612 3.729142 -1.039811 -0.728767
3.09909 7.77941 14.06671 4.666027 0.000387 1.152998
4.72185 10.71086 14.65453 -3.480700 -0.059526 -2.350981
5.83958 8.26343 12.69863 -3.375045 4.770855 -1.955093
3.28448 9.88919 11.90729 -1.490050 -2.115904 3.574504
2.91034 6.55299 16.80235 -0.204014 -1.696958 -3.840689
0.31277 6.41691 15.16035 -1.777127 -0.546033 4.527459
3.33713 15.05628 5.60995 3.127959 -1.125231 -2.311643
2.44914 14.65177 0.89811 -3.908911 -0.215994 1.292806
5.14099 0.53661 5.29149 -4.357503 -0.990416 1.268272
5.27928 15.27934 3.15218 -0.461472 3.841262 1.076200
2.75330 0.01645 3.15745 0.383286 -3.861136 0.282506
2.36186 12.28213 6.13195 1.984438 2.993440 2.788674
16.84106 13.64888 7.62881 1.055220 -3.320008 -1.826263
3.09627 13.44917 13.37564 2.176238 1.406601 1.666854
4.92221 16.27891 14.17750 -3.720047 1.315925 -1.787100
4.86052 14.87210 11.14020 0.982828 2.169891 1.778174
2.21465 16.42417 12.54134 1.346046 -2.324250 -2.568999
2.05579 11.95414 16.04118 2.223040 3.627539 0.389755
16.70355 14.03990 16.42639 1.616834 -3.940319 -1.220728
6.17157 16.63037 0.52203 1.180378 3.162972 1.975748
9.56520 2.59743 5.25984 -0.737168 2.931174 4.327860
7.90446 2.31252 1.09692 -5.081785 0.386617 -4.258233
10.91045 5.49890 5.57984 -3.836176 -0.975778 0.429779
11.54427 3.33325 3.09674 0.821124 3.604265 0.251649
8.43333 4.95506 3.12211 0.241703 0.164778 0.276330
8.18422 1.43371 7.69149 -3.162147 2.427651 0.081105
5.29539 2.54724 7.90814 -2.132710 -10.116440 3.057632
5.98271 16.76187 8.91027 2.389537 1.367826 2.490042
8.83116 2.86918 13.42695 4.033127 -0.027156 0.460439
7.18065 2.09281 10.55973 -1.151692 2.862387 -2.603367
10.41318 5.74982 13.71941 -2.985021 -0.741828 -1.076664
11.67109 3.31771 11.87510 -1.212130 3.757850 -0.897556
8.97403 4.70804 11.01860 -2.117323 -2.599127 2.871264
8.15504 0.52036 15.38289 0.557973 3.920009 0.883779
6.13615 4.84116 0.50503 2.489761 2.211541 1.328671
8.95785 7.96550 5.66823 3.758205 0.320833 1.368676
6.46183 7.75662 1.65146 -0.211977 1.218843 -3.391256
10.80273 10.47184 6.67391 -2.678040 1.673741 -2.208099
11.26665 9.37709 3.69075 1.123469 -1.133897 3.822960
8.48150 5.58395 7.81645 1.744006 15.030422 7.578330
5.79235 7.00850 7.72053 1.602547 -3.622093 0.039225
6.14337 4.99850 9.86963 4.218474 -0.078148 1.200992
9.69465 8.95094 14.20926 -0.923573 -1.379536 -2.559091
7.89427 7.69909 10.21345 -3.544024 -0.178116 -0.672316
10.89000 11.70081 12.64671 -2.833689 -0.313300 2.354040
10.59918 9.00778 11.05331 0.992576 3.909544 1.718040
7.91889 10.46419 11.86237 1.476441 -3.940108 -0.075920
8.62826 6.65628 16.33995 -2.946679 0.825325 -1.841301
5.69607 7.35971 15.60797 -2.101791 -3.077632 2.243841
6.71097 2.66735 5.42852 4.250902 -2.622891 -1.750219
5.95584 1.15446 3.01054 3.035389 -6.337087 -0.741361
8.21680 12.02379 7.52049 1.081530 3.284454 -0.800235
5.12505 13.11496 7.61316 1.548497 0.602636 -2.603023
9.08516 14.32898 13.26522 4.328574 1.383485 -1.138975
7.57190 14.23422 9.61014 -3.137547 1.666062 -1.721365
10.64599 0.23928 13.46140 -4.027864 0.181667 0.020148
10.75562 15.37418 10.79395 1.588804 1.729837 3.093965
7.80071 16.73337 11.66729 0.794797 -3.543304 -1.245412
9.77160 12.43111 15.46959 -2.054518 2.120804 -3.013764
14.91404 2.59383 5.48880 3.795652 0.314355 -0.264205
13.57676 3.43944 0.49650 -3.136961 -0.808630 1.857566
16.95313 5.10972 5.28504 -3.630181 -0.013920 -0.960069
0.10688 2.79554 3.13967 -0.206272 3.903070 -0.021443
14.55299 4.96147 3.27869 -0.710271 -4.004325 -1.044851
14.97019 0.54274 8.06817 -0.810672 3.728632 -1.417678
13.04271 0.66274 10.66432 0.505344 -2.355705 -2.965627
14.62145 2.52276 13.26616 2.064754 1.718796 2.948454
13.77679 3.38834 9.23584 -2.179809 -1.823463 2.379919
14.32723 5.37114 14.80671 3.288252 0.845202 -1.160851
14.17172 5.35247 11.70636 -1.137577 -4.225707 1.341107
13.59804 0.73971 15.68656 1.436187 3.922055 0.045738
10.82592 2.62678 15.86113 0.698022 -3.229900 -1.179350
12.24282 6.00329 1.66324 4.152257 -0.864099 0.509964
16.88508 8.34287 5.74031 -4.033336 0.341795 -1.711417
14.02451 8.52069 2.48178 -3.261626 -2.540032 0.602861
16.58565 11.57270 5.45177 -3.713376 -0.984008 1.450027
16.25717 9.74121 3.09094 2.535995 1.885293 3.244472
13.95779 9.60727 5.33377 1.520730 -1.438576 -3.241100
10.73343 7.61712 8.16430 -0.463216 -3.549513 -3.677473
11.62403 5.77554 9.82060 3.130034 -2.679725 -0.018105
15.02291 8.54089 15.24383 4.068676 -1.122099 -1.503024
12.60515 9.01815 8.58985 -0.821856 0.883437 3.129823
16.92590 11.19884 15.34010 -3.834577 0.302986 -2.411340
0.84505 8.80242 13.65502 -2.191816 3.272035 -1.353147
15.21062 6.41611 0.51936 -2.731281 2.506111 -2.267347
14.83888 14.34116 5.32046 3.526961 -0.588707 0.614633
13.96647 15.20272 16.92021 -1.524710 -2.755622 1.281304
16.95593 0.05553 5.49098 -3.509092 0.031127 0.081389
0.48633 14.73998 3.40552 -0.416733 4.102854 -0.511620
15.00009 16.35893 2.83931 0.297173 -3.463592 1.011895
14.04611 11.93354 7.52326 0.575469 3.678328 0.091782
11.17297 13.54950 7.62108 0.742052 -3.935795 0.226183
11.95193 11.85572 10.15111 2.146732 -1.216711 -3.097649
16.20269 13.57884 13.32839 -1.777325 2.196312 2.834227
13.63429 14.61693 9.42224 -3.524040 -1.050731 1.188618
16.27205 16.78581 14.08642 -3.390079 0.455761 -1.000188
16.34880 15.64764 11.05659 1.874541 0.690653 3.567693
13.54015 15.32045 12.64067 2.479497 0.950182 -3.214501
14.17152 12.39029 15.48133 1.827344 3.638079 -0.008024
12.03096 14.28449 14.40017 -1.326607 -3.101756 2.024853
2.77909 4.86802 2.92157 -0.195852 -2.612399 0.369446
0.64838 12.32765 1.86323 0.543981 0.701650 -0.174630
5.25526 2.11858 15.97941 0.350554 -2.312234 -0.283641
6.02051 3.95205 7.17241 -2.828962 5.230397 -0.412949
0.60802 11.31107 11.92917 3.861216 0.245525 -0.626311
4.67334 13.55990 16.06621 -0.071290 -0.140219 0.063244
2.13658 15.33654 9.62180 -1.673737 5.247084 1.188745
8.74756 10.79934 4.57860 0.800842 -3.656639 1.041794
8.65300 2.41685 3.14814 -0.699672 -3.103548 -0.232418
7.56160 14.93303 6.49971 1.773355 -2.141884 0.820497
11.91085 0.96111 1.27507 1.225088 -0.015148 -0.594698
12.56122 6.83402 4.66151 -8.504455 5.212882 -2.937808
13.56243 7.36827 10.09425 0.898717 -1.097248 -0.659810
13.63945 9.58249 11.43110 -3.349694 0.929469 0.418596
2.01897 3.93504 15.49494 -0.706196 1.017015 0.214030
0.80877 8.56619 10.60747 0.891235 -0.108523 1.200645
8.30091 4.36727 7.21990 3.006061 -3.166966 -1.240166
6.30821 10.13996 16.65735 -2.578794 -3.490453 -1.215386
8.18225 16.17902 2.73222 -0.193300 -1.112583 -3.180341
7.96876 0.00151 4.90540 -1.101275 2.088292 1.846757
4.05952 7.05598 9.69692 -1.764344 -0.157195 -0.231284
1.30249 3.16646 11.80343 2.060805 -1.022483 -0.788097
7.42202 6.80450 13.34809 1.808732 0.228170 1.240936
4.86654 9.23875 5.08177 -1.442040 -0.149644 1.051646
2.03084 9.37097 1.27161 -1.696087 -1.659865 0.524226
15.50860 6.31344 7.96767 0.263297 -0.795291 0.465313
1.59241 7.89384 7.67021 -0.894830 -1.227742 -0.309521
1.01911 10.76903 8.69647 -0.664813 0.832129 -0.835164
2.84357 13.68834 9.03197 2.894156 -6.756905 -3.120803
7.43310 10.75321 2.64651 -1.679189 -1.444118 -2.909854
7.04474 11.96869 0.19072 2.457293 5.224917 2.044648
9.76760 12.84048 4.73454 4.303513 5.914882 0.686691
8.09518 15.12660 16.16759 1.393050 -0.929627 0.596897
15.14262 13.10801 2.19150 0.642674 0.615040 -0.988111
5.33044 9.80855 9.85112 -0.267133 1.049012 0.709326
7.00975 12.79188 13.81873 -0.794563 -2.080606 -0.249739
12.11925 14.73056 2.60935 -0.630992 2.190348 0.774117
11.72535 1.30394 7.69650 0.757452 0.094565 -1.262380
0.10086 4.74435 13.15724 -3.106831 1.637231 1.728624
14.17663 6.67786 4.84238 13.511658 -0.709741 1.475820
15.29964 10.50439 12.58014 -0.153921 0.824531 4.504177
12.78544 8.35737 16.47343 0.732370 0.581667 -0.013870
11.62301 12.89842 0.35538 0.229472 0.210671 0.536253
3.28038 5.43200 2.15159 0.578364 0.187440 -0.678235
1.69583 12.45795 2.11730 1.573428 -0.607677 -0.243733
4.61904 2.41134 16.83048 -0.029071 -0.187746 0.010961
2.22345 5.59228 3.49983 -0.453897 0.262819 0.630643
0.24909 11.66688 1.10796 0.174062 -1.221619 -1.314018
5.57510 3.01636 15.46243 0.167419 0.305244 -0.274644
6.09852 8.98261 4.66424 0.544639 0.288019 -0.661170
2.27972 10.09721 0.17760 -0.257283 0.876110 -0.092413
15.01598 7.46257 8.51943 0.527516 0.142242 -0.890178
2.43881 8.88621 7.40576 0.883485 -0.120282 0.066333
2.01733 10.46665 9.57493 0.290038 1.015570 -0.565636
3.98094 12.97592 9.13950 0.939771 -1.563402 -0.648993
6.92721 11.99645 2.87910 -0.465315 -0.319282 0.066008
7.27694 12.53855 1.35125 1.156179 2.627212 0.479342
8.51061 13.23624 4.53519 -0.300737 -0.040616 0.334052
6.98954 15.70417 15.68647 -0.363834 -0.807724 -0.441049
14.43376 12.31348 2.95995 -1.228201 -0.067739 0.626823
5.89524 10.04050 8.65506 0.892448 -0.132809 0.011523
6.88705 13.93904 13.15845 0.292743 0.736720 0.362403
11.94498 13.48735 3.05231 0.649396 -0.439909 -0.042614
10.64617 1.04395 8.43306 -0.024662 -0.111062 0.919688
0.34491 5.84171 12.43183 -0.556868 0.403646 -0.235689
13.52917 5.52733 5.11059 3.802728 -2.598007 2.026530
16.00475 10.25906 11.49867 0.620374 -0.611013 0.011679
11.49165 8.11236 16.36389 -0.934254 -0.679585 0.591999
11.72721 11.56428 0.28160 0.400806 -0.354587 -0.755976
6.97590 4.06448 6.73687 -2.106902 0.291937 -0.724762
6.05262 3.78057 8.24527 1.024688 2.336168 0.843632
5.55015 3.09751 6.66968 -0.011251 1.975065 -2.626653
16.96015 11.45364 12.73864 -0.119453 1.061046 1.021022
1.38580 12.07416 11.97617 0.424472 0.340704 -0.073753
0.07451 11.41501 11.00642 -0.210431 0.426004 -0.729662
5.73465 13.51180 15.74926 -0.930912 0.273674 0.039260
4.30730 14.59793 16.02233 -0.099109 -0.151798 -0.130822
4.61068 13.21616 0.10762 -0.078198 0.065327 -0.004549
1.48462 14.58624 9.19228 -2.547858 1.309737 0.534777
2.51439 16.00373 8.83500 0.017696 0.256905 0.014212
2.98312 14.87840 10.13890 0.205256 1.975699 2.126450
7.85607 10.27979 4.26676 -0.230530 -1.148006 1.342961
8.48036 11.47637 5.34765 -1.234474 -0.662706 0.993884
9.16492 11.39051 3.74716 -0.365545 -1.595497 -0.080620
9.56572 2.39860 3.75309 -0.040041 -0.797094 -0.988078
8.81344 1.86241 2.21443 0.737494 -0.029532 0.638989
8.40664 3.45762 2.98374 0.852303 0.107375 0.127675
6.93094 15.50989 7.13627 -1.423230 0.650544 1.414624
7.35005 14.08388 5.84066 -0.480687 -0.733745 0.013968
6.96158 15.45432 5.74725 -0.403794 0.441663 -0.518574
12.61059 1.13190 2.11603 -0.201234 -0.047575 -0.246814
10.92848 1.29466 1.52773 -0.857691 0.300921 0.311595
11.90012 16.89906 1.02474 -0.082655 -0.217297 -0.153145
13.04446 6.08726 3.98972 -3.685039 -0.256592 -2.400988
12.92166 6.74526 5.70140 -3.402228 0.742976 1.793416
11.47542 6.69334 4.66899 -0.965645 -0.598328 0.212419
14.08268 8.28924 9.96090 0.686442 0.083135 -0.648071
12.92805 7.42988 10.97692 -0.498592 -0.485125 -0.381959
14.25334 6.55812 10.20554 0.581734 -0.628486 0.338723
13.42438 10.09335 12.40518 -1.143695 -0.470845 -1.160421
13.79668 8.54876 11.61585 0.253147 -0.179740 0.975237
14.52418 9.99544 10.99869 -0.591642 0.066679 -1.713466
2.25424 4.20656 14.46016 -0.535770 -0.276927 0.376858
2.89916 3.58102 16.01272 0.055451 -0.041014 0.062721
1.25928 3.17574 15.51387 -0.848488 -0.136967 -0.177172
1.36112 7.62236 10.56185 -0.294526 -0.162020 0.177913
16.74138 8.36508 10.69305 -0.277737 -0.153966 0.021399
1.01412 9.08109 9.66136 -0.382460 -0.817929 0.502619
7.87702 5.14400 6.52853 -0.585745 -1.631688 -3.671753
7.70872 4.29634 8.14758 -0.523712 -3.016674 1.020215
9.40316 4.56204 7.41352 2.172184 -3.319067 -1.487717
5.67511 11.04710 16.42106 -0.252096 -2.248658 -0.555552
7.35632 10.35189 16.45754 0.256233 -1.688948 -0.655006
5.96391 9.31884 16.04097 -0.255404 -0.600902 -0.463364
8.72330 15.96968 1.80743 -0.015751 -0.252697 -0.451742
8.66020 0.01646 3.21514 0.267529 -0.224075 -1.054267
8.23033 15.30916 3.37687 0.461500 -0.420282 -0.240145
9.02058 16.92327 4.68871 0.524348 -0.253439 0.729997
7.42143 16.14594 4.49711 0.082413 0.608759 0.691522
7.82306 0.05709 5.97451 0.130656 0.246588 0.378389
4.82920 6.31659 9.81520 -0.002255 -0.337011 0.408309
4.46177 7.90294 9.14481 -0.342078 -0.148359 0.111915
3.67783 7.35295 10.67958 0.050744 0.131313 0.046779
1.42685 2.09125 11.65992 0.362035 0.102594 -0.083657
1.59084 3.37757 12.84714 0.297558 -0.487632 -0.674710
0.26949 3.44224 11.62275 0.191976 -0.590879 -0.637458
6.56186 6.89851 14.02937 0.666796 -0.033639 -0.419100
7.41993 7.54910 12.53926 0.912706 -0.699352 0.583754
7.42896 5.84861 12.89011 0.154668 -1.027777 -0.259396
-----------------------------------------------------------------------------------
total drift: 0.037891 0.025375 -0.062708
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.4062271710 eV
energy without entropy= -1800.3534357550 energy(sigma->0) = -1800.38863003
d Force = 0.3978701E-01[ 0.397E-01, 0.398E-01] d Energy = 0.3977250E-01 0.145E-04
d Force =-0.3725070E-01[-0.374E-01,-0.371E-01] d Ewald =-0.3725120E-01 0.497E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.40E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 113 -------------------------------------------
--------------------------------------------
Iteration 113( 1) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 113( 2) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 113( 3) number of electron 1312.0000232 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.8758391 -504.4172088 -540.1722082 -5.5596210 -3.6678249 38.9482742
in kB -172.7976913 -164.4953830 -176.1554379 -1.8130468 -1.1961136 12.7014130
external PRESSURE = -171.1495040 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.19 kB
total pressure = -167.96 kB
Total+kin. -169.516 -161.285 -173.087 -2.104 -0.949 12.707
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12419 1.34135 16.78492 0.187356 -0.680850 0.034146
4.13760 1.63337 6.54881 -2.256231 -0.939575 -1.451641
1.37931 3.74784 1.97390 -1.204919 -0.291523 -0.723468
4.15849 4.05763 4.13663 0.853790 0.483161 1.269737
1.77551 1.76778 8.61649 -0.008454 0.958032 0.074669
4.09025 1.03178 14.66358 -0.959400 -0.754234 -1.351820
2.40363 4.13039 10.64686 0.728103 0.885796 -1.585287
4.57910 3.98418 13.03384 0.269468 -0.076617 -0.435983
1.39625 5.47985 16.38620 -1.161554 1.112099 0.747414
4.99603 5.44544 6.84427 -2.453370 1.359962 -1.072693
0.97919 10.59789 2.66090 -0.657174 -0.135680 2.202362
3.99446 10.73358 3.83840 -1.135456 1.022085 -1.790860
2.63092 6.34706 8.69335 0.754549 -2.338603 -0.133929
3.99848 6.59613 15.27499 -0.754630 0.374414 0.532512
1.39929 9.61936 12.04524 1.129464 -0.680758 1.719843
4.21287 9.19386 13.33969 -0.229037 0.327429 -0.572352
1.24296 13.26350 0.27409 -0.175599 1.169784 -0.988042
4.00911 13.25899 5.88321 -1.364561 -0.481348 -0.232513
1.52676 15.85460 2.12615 -0.330429 0.231486 -0.123151
4.10427 16.17429 4.30083 -0.342850 0.054854 -0.375771
1.48795 12.63325 7.77604 -0.662703 -0.313991 -3.314406
3.63126 12.44661 15.00138 -1.525431 -0.787155 -1.344556
1.20520 16.34073 10.87238 -2.724069 2.448183 2.573217
3.83584 15.29483 12.83350 -0.676372 -0.108241 0.263170
6.87879 1.21224 16.74690 0.824931 -0.845223 0.200810
8.16561 2.78648 6.40720 1.708108 -4.924165 -1.586392
7.01192 3.81235 2.00440 -0.723800 0.370670 -1.070199
10.05858 4.15638 4.24768 0.562781 -0.118493 -0.428358
6.65019 1.48747 8.77327 0.994280 -1.247724 1.396447
9.64349 1.55928 14.56472 0.087167 0.136054 -0.402376
7.18996 3.98487 11.03404 0.128171 -0.615509 0.461453
9.97724 4.17279 12.52888 0.310970 0.333431 0.181003
6.73052 6.66260 0.02242 0.719279 -0.250755 0.589668
9.77670 6.67354 6.79570 1.950743 2.967718 -0.278388
6.05863 9.65001 1.45577 -2.237284 -1.610642 0.397496
10.02227 9.58435 5.20713 0.962534 -0.440999 0.531229
7.09492 6.38525 8.92536 -1.903187 1.643945 1.476907
8.98988 7.03127 14.35587 2.002203 -0.045492 0.724187
6.78084 9.00758 11.19312 2.203962 0.087885 0.587117
9.73989 10.00126 12.45641 0.160587 -0.303864 -0.558118
8.04818 13.04904 15.66690 2.385169 0.949618 -0.777511
10.01619 12.21544 6.76210 0.482083 -0.222872 2.940005
6.37881 16.55794 2.34530 -1.611575 0.377115 -1.300673
7.28061 1.58542 4.11672 -2.001750 0.073470 0.067474
7.09562 13.61548 7.76513 0.346351 -1.840738 1.860818
10.46404 13.17064 13.94067 0.134959 -0.215413 0.216051
6.57754 15.69371 10.38952 0.709594 -0.880353 -0.523039
9.59429 15.92119 12.30613 0.401618 -0.356279 0.005561
12.48518 1.94904 16.78271 0.817323 1.015069 -1.355801
16.02421 1.43859 6.61754 0.303373 -0.080979 0.286031
12.97324 4.37032 2.17248 -0.666090 -0.479906 -1.640995
15.86364 3.83981 4.27293 1.263734 -0.258052 0.297728
13.43816 1.47198 8.95119 1.399727 0.184678 2.368905
15.24575 1.38184 14.76162 -0.686881 -0.569589 0.054087
12.79703 4.42255 10.67428 -0.627692 0.457559 -0.231535
14.98674 4.45795 13.25767 -2.413333 0.698282 0.193879
13.58821 7.26119 1.11495 0.683572 -0.908337 1.189429
15.95507 6.64809 5.90676 4.234039 0.595536 0.222161
12.95595 8.57774 4.05681 0.126127 4.271382 -2.324844
15.87350 9.80392 4.92796 0.652724 -0.340254 -0.946748
12.47158 7.05363 8.59803 -4.076167 2.334415 2.407752
15.51100 6.68289 15.65350 -0.387204 -0.354181 0.172215
12.18868 9.87496 10.27043 -2.341783 0.376922 -2.889993
16.31246 9.70944 14.27081 2.222861 -1.329598 2.313915
13.00910 13.74255 15.99193 1.323958 0.144983 -1.261437
15.55913 12.87108 6.47665 0.191377 0.615494 -0.068539
14.10018 14.92527 1.84233 0.321387 0.833766 -0.618497
16.05174 15.64079 4.31521 0.046103 -0.257175 -1.084811
12.71424 12.95798 8.67233 -0.741746 0.013783 0.397672
15.96158 12.85894 15.13254 0.214723 -0.354693 0.237139
12.74236 15.72428 10.85444 0.384760 0.532405 0.234858
15.55637 15.38891 12.82135 0.340049 -0.090290 -0.981797
0.33744 16.97269 1.02400 3.872751 0.443659 -0.141429
3.19352 2.99926 5.51040 3.800818 -1.100879 -0.590935
2.26370 2.50891 0.79843 -4.051917 -0.371266 0.847090
4.97408 5.58033 4.98522 -1.459781 -2.701439 2.006225
5.56462 2.98201 3.19435 -1.218003 7.165716 -0.497242
2.81729 0.57637 7.54419 0.190507 4.123105 0.348415
0.40346 2.59961 7.47403 0.045727 -3.899685 0.567393
0.91929 1.10267 10.22144 2.053575 -2.516818 -2.777372
3.98514 2.09301 12.97814 1.340611 1.945398 3.167484
3.04292 3.05543 9.23554 -3.842270 -0.947303 1.406246
4.06592 4.68515 14.77918 3.086883 3.338580 -3.359484
6.49611 4.10848 12.84524 -2.873717 -0.745847 -3.223722
3.80722 4.98163 11.62599 -0.753156 -3.922557 1.413048
2.18869 0.49771 15.28743 1.353368 2.520713 1.928088
16.53787 2.37349 15.99182 0.201072 -3.972221 -0.844901
0.42122 4.96775 0.90881 3.896018 -1.195580 -0.708939
4.81977 12.46996 4.30248 -3.015086 -1.146370 2.257198
4.24885 10.17148 1.98809 3.641734 0.766116 2.685227
2.09117 10.81427 4.20894 1.890291 -0.926499 -3.850947
3.25129 5.10811 7.45292 2.522886 3.288691 0.846478
1.46333 5.48627 9.85615 3.728880 -1.040186 -0.728821
3.09913 7.77943 14.06669 4.666122 0.000347 1.153602
4.72187 10.71092 14.65458 -3.481224 -0.058956 -2.350554
5.83953 8.26352 12.69855 -3.372979 4.769005 -1.953808
3.28448 9.88921 11.90729 -1.490236 -2.116229 3.574783
2.91032 6.55294 16.80228 -0.203904 -1.696266 -3.839737
0.31279 6.41690 15.16043 -1.777101 -0.546025 4.526781
3.33717 15.05633 5.60994 3.127979 -1.125433 -2.312140
2.44917 14.65170 0.89812 -3.908990 -0.215551 1.292812
5.14095 0.53669 5.29148 -4.357679 -0.990514 1.268246
5.27930 15.27937 3.15213 -0.461739 3.841122 1.076357
2.75333 0.01639 3.15737 0.383594 -3.860835 0.282903
2.36183 12.28215 6.13197 1.985042 2.993204 2.787317
16.84104 13.64884 7.62881 1.054971 -3.320044 -1.826325
3.09626 13.44921 13.37564 2.176212 1.407428 1.666742
4.92222 16.27898 14.17745 -3.721022 1.315714 -1.786975
4.86055 14.87210 11.14027 0.982913 2.170293 1.778203
2.21464 16.42414 12.54129 1.346635 -2.324172 -2.567867
2.05582 11.95414 16.04120 2.223273 3.627185 0.390193
16.70360 14.03986 16.42639 1.618837 -3.939899 -1.220187
6.17158 16.63043 0.52198 1.180128 3.163259 1.976470
9.56515 2.59743 5.25993 -0.736710 2.932175 4.324412
7.90445 2.31255 1.09685 -5.081762 0.387667 -4.256700
10.91043 5.49889 5.57979 -3.838983 -0.980269 0.429713
11.54426 3.33325 3.09672 0.818934 3.604730 0.252721
8.43334 4.95506 3.12215 0.242686 0.166744 0.277123
8.18424 1.43376 7.69156 -3.162651 2.427673 0.080239
5.29540 2.54716 7.90817 -2.129648 -10.113078 3.053918
5.98275 16.76199 8.91024 2.389491 1.366627 2.490896
8.83114 2.86921 13.42699 4.033497 -0.027225 0.460522
7.18063 2.09282 10.55974 -1.151958 2.862402 -2.603658
10.41318 5.74984 13.71941 -2.984745 -0.742601 -1.076880
11.67112 3.31773 11.87510 -1.212311 3.757937 -0.897120
8.97402 4.70800 11.01857 -2.117129 -2.598847 2.871748
8.15508 0.52041 15.38289 0.558151 3.919833 0.883682
6.13616 4.84114 0.50504 2.490476 2.210607 1.329919
8.95780 7.96546 5.66824 3.758369 0.321203 1.369041
6.46185 7.75665 1.65146 -0.212498 1.218710 -3.390958
10.80272 10.47185 6.67385 -2.678058 1.673623 -2.207042
11.26664 9.37709 3.69069 1.122857 -1.133904 3.824897
8.48142 5.58399 7.81650 1.739302 15.013954 7.571520
5.79234 7.00844 7.72055 1.603118 -3.621586 0.039348
6.14331 4.99852 9.86967 4.219338 -0.078021 1.200696
9.69464 8.95091 14.20930 -0.924047 -1.380772 -2.559621
7.89426 7.69911 10.21347 -3.543873 -0.178694 -0.672727
10.89004 11.70082 12.64673 -2.834065 -0.314767 2.351786
10.59916 9.00780 11.05328 0.993149 3.909215 1.717593
7.91887 10.46415 11.86231 1.476419 -3.940579 -0.076209
8.62830 6.65625 16.33990 -2.947097 0.824903 -1.841340
5.69607 7.35968 15.60794 -2.101686 -3.077117 2.244479
6.71103 2.66737 5.42855 4.250012 -2.623439 -1.750996
5.95590 1.15435 3.01048 3.034325 -6.333468 -0.740269
8.21685 12.02372 7.52044 1.081786 3.284481 -0.799477
5.12503 13.11497 7.61314 1.549232 0.602170 -2.603512
9.08517 14.32907 13.26523 4.327075 1.385007 -1.140502
7.57190 14.23419 9.61023 -3.137414 1.666373 -1.721882
10.64599 0.23930 13.46136 -4.028337 0.182339 0.020293
10.75563 15.37413 10.79404 1.588883 1.730041 3.092800
7.80070 16.73333 11.66728 0.794240 -3.542897 -1.246106
9.77154 12.43116 15.46953 -2.056933 2.120752 -3.013748
14.91411 2.59380 5.48879 3.795309 0.315263 -0.264470
13.57674 3.43939 0.49646 -3.136729 -0.807363 1.857746
16.95312 5.10969 5.28506 -3.626431 -0.018877 -0.960800
0.10697 2.79549 3.13974 -0.206542 3.903365 -0.022484
14.55299 4.96138 3.27867 -0.710396 -4.004388 -1.044332
14.97019 0.54269 8.06811 -0.810447 3.728805 -1.417207
13.04269 0.66271 10.66429 0.505438 -2.355754 -2.965170
14.62147 2.52278 13.26627 2.064498 1.718625 2.947987
13.77671 3.38837 9.23577 -2.179024 -1.822969 2.380324
14.32729 5.37113 14.80675 3.287856 0.844815 -1.161441
14.17175 5.35249 11.70634 -1.137866 -4.225848 1.341636
13.59796 0.73981 15.68656 1.437123 3.922416 0.044831
10.82594 2.62675 15.86118 0.697529 -3.229253 -1.180194
12.24281 6.00331 1.66328 4.152404 -0.865512 0.510151
16.88505 8.34281 5.74031 -4.032577 0.343811 -1.711400
14.02446 8.52078 2.48181 -3.260447 -2.540795 0.602783
16.58559 11.57277 5.45176 -3.712927 -0.985267 1.450258
16.25714 9.74123 3.09099 2.536589 1.884509 3.244561
13.95782 9.60721 5.33378 1.520472 -1.435825 -3.240298
10.73339 7.61710 8.16431 -0.464757 -3.548557 -3.677380
11.62404 5.77548 9.82060 3.129665 -2.679619 -0.017106
15.02296 8.54091 15.24383 4.068996 -1.122844 -1.503383
12.60515 9.01816 8.58984 -0.821485 0.883493 3.129890
16.92586 11.19886 15.34012 -3.833345 0.301634 -2.412512
0.84507 8.80241 13.65499 -2.192011 3.272069 -1.353115
15.21056 6.41612 0.51930 -2.729806 2.505615 -2.266321
14.83889 14.34113 5.32046 3.527403 -0.589725 0.616175
13.96645 15.20269 16.92032 -1.521478 -2.753172 1.279217
16.95591 0.05555 5.49098 -3.508131 0.031632 0.082111
0.48633 14.74005 3.40556 -0.414554 4.102267 -0.512225
15.00012 16.35885 2.83927 0.300698 -3.461447 1.013769
14.04605 11.93359 7.52328 0.574981 3.677586 0.092446
11.17297 13.54947 7.62105 0.741434 -3.936268 0.226928
11.95201 11.85576 10.15115 2.146485 -1.216514 -3.098371
16.20270 13.57889 13.32843 -1.776766 2.197008 2.832502
13.63422 14.61691 9.42220 -3.524132 -1.051303 1.188608
16.27199 16.78583 14.08635 -3.389788 0.456351 -0.999814
16.34878 15.64772 11.05658 1.874623 0.690428 3.567884
13.54015 15.32051 12.64061 2.479086 0.949797 -3.214542
14.17151 12.39031 15.48135 1.831961 3.636968 -0.010727
12.03092 14.28448 14.40017 -1.327947 -3.100006 2.019433
2.77915 4.86799 2.92160 -0.197222 -2.613171 0.368426
0.64850 12.32767 1.86323 0.543643 0.699545 -0.175175
5.25528 2.11854 15.97942 0.347611 -2.311830 -0.280418
6.02053 3.95221 7.17235 -2.833329 5.224803 -0.411724
0.60810 11.31108 11.92917 3.869341 0.243793 -0.632590
4.67329 13.55988 16.06612 -0.067557 -0.136206 0.066152
2.13656 15.33662 9.62182 -1.668442 5.246977 1.188016
8.74760 10.79925 4.57864 0.806451 -3.655530 1.033558
8.65304 2.41678 3.14807 -0.696746 -3.104429 -0.232090
7.56161 14.93298 6.49969 1.773640 -2.144953 0.813616
11.91089 0.96111 1.27506 1.232839 -0.016105 -0.594894
12.56108 6.83397 4.66145 -8.518895 5.204411 -2.932490
13.56244 7.36825 10.09430 0.889285 -1.099576 -0.659245
13.63943 9.58247 11.43107 -3.353650 0.936712 0.426424
2.01896 3.93502 15.49487 -0.706544 1.021279 0.214294
0.80872 8.56620 10.60750 0.892538 -0.110381 1.197400
8.30097 4.36725 7.21990 3.011444 -3.155841 -1.236987
6.30823 10.13988 16.65734 -2.582950 -3.481891 -1.212929
8.18225 16.17908 2.73222 -0.193969 -1.114258 -3.183382
7.96875 0.00140 4.90548 -1.106001 2.090184 1.843037
4.05956 7.05594 9.69698 -1.768518 -0.154524 -0.232097
1.30258 3.16651 11.80336 2.062365 -1.024207 -0.783261
7.42196 6.80443 13.34811 1.808385 0.237671 1.243597
4.86660 9.23876 5.08171 -1.444837 -0.148905 1.052772
2.03087 9.37094 1.27168 -1.696464 -1.658898 0.523391
15.50857 6.31340 7.96769 0.261874 -0.789666 0.467513
1.59241 7.89383 7.67020 -0.895068 -1.228164 -0.309344
1.01909 10.76901 8.69645 -0.660721 0.831610 -0.831729
2.84363 13.68832 9.03194 2.895637 -6.753668 -3.117920
7.43311 10.75323 2.64651 -1.679842 -1.439410 -2.907652
7.04475 11.96872 0.19069 2.451994 5.218790 2.041787
9.76761 12.84048 4.73457 4.302939 5.911468 0.688062
8.09516 15.12664 16.16760 1.392000 -0.929919 0.597258
15.14260 13.10801 2.19142 0.648204 0.616995 -0.991315
5.33039 9.80854 9.85115 -0.266162 1.048753 0.708033
7.00979 12.79186 13.81877 -0.794677 -2.083194 -0.248806
12.11922 14.73057 2.60932 -0.628321 2.193775 0.775178
11.72535 1.30399 7.69649 0.757806 0.095090 -1.262728
0.10085 4.74440 13.15726 -3.104917 1.635293 1.727983
14.17669 6.67784 4.84240 13.519701 -0.703101 1.483735
15.29970 10.50440 12.58016 -0.158635 0.826815 4.505282
12.78546 8.35734 16.47344 0.736925 0.581243 -0.013384
11.62306 12.89845 0.35537 0.231837 0.211164 0.534452
3.28011 5.43217 2.15159 0.579795 0.187564 -0.679172
1.69600 12.45790 2.11717 1.573925 -0.607920 -0.243417
4.61904 2.41122 16.83066 -0.026969 -0.188327 0.007636
2.22338 5.59218 3.49976 -0.454831 0.263583 0.632224
0.24960 11.66662 1.10795 0.174085 -1.220797 -1.314045
5.57501 3.01631 15.46240 0.167547 0.305980 -0.274550
6.09841 8.98261 4.66410 0.547748 0.287319 -0.662407
2.27951 10.09735 0.17772 -0.257165 0.875360 -0.092311
15.01604 7.46282 8.51954 0.529481 0.136825 -0.892141
2.43885 8.88615 7.40580 0.883888 -0.119531 0.066172
2.01766 10.46680 9.57491 0.285672 1.015787 -0.568712
3.98107 12.97569 9.13932 0.936695 -1.561605 -0.649083
6.92717 11.99671 2.87900 -0.463745 -0.323573 0.065649
7.27693 12.53866 1.35104 1.156582 2.627559 0.481789
8.51066 13.23620 4.53515 -0.302245 -0.040143 0.334363
6.98941 15.70391 15.68644 -0.364439 -0.807015 -0.440936
14.43397 12.31348 2.95975 -1.231154 -0.070863 0.630030
5.89516 10.04053 8.65502 0.891901 -0.133079 0.012733
6.88669 13.93880 13.15834 0.292279 0.739270 0.361577
11.94503 13.48739 3.05224 0.649369 -0.441134 -0.043495
10.64623 1.04363 8.43297 -0.025053 -0.111349 0.920113
0.34461 5.84179 12.43181 -0.556461 0.403978 -0.236048
13.52941 5.52723 5.11085 3.801596 -2.590649 2.026699
16.00477 10.25914 11.49890 0.622978 -0.612616 0.006377
11.49186 8.11209 16.36375 -0.937612 -0.680458 0.591556
11.72745 11.56431 0.28146 0.400542 -0.354318 -0.756945
6.97571 4.06440 6.73659 -2.101976 0.293506 -0.724770
6.05230 3.78086 8.24525 1.024024 2.334496 0.842741
5.55017 3.09774 6.66938 -0.012215 1.975020 -2.622370
16.96072 11.45384 12.73858 -0.128884 1.062159 1.031949
1.38595 12.07414 11.97606 0.424651 0.340098 -0.073901
0.07449 11.41521 11.00664 -0.212406 0.426053 -0.733382
5.73478 13.51188 15.74927 -0.935580 0.274126 0.039922
4.30714 14.59804 16.02259 -0.097539 -0.155715 -0.131259
4.61071 13.21600 0.10755 -0.078117 0.065732 -0.006057
1.48458 14.58640 9.19227 -2.547756 1.307831 0.533647
2.51450 16.00396 8.83507 0.016475 0.254937 0.015689
2.98315 14.87881 10.13928 0.203244 1.973182 2.122064
7.85605 10.27984 4.26701 -0.234075 -1.149151 1.338789
8.48035 11.47616 5.34742 -1.236389 -0.655509 1.001672
9.16498 11.39060 3.74725 -0.366305 -1.597491 -0.080198
9.56575 2.39845 3.75315 -0.041292 -0.798694 -0.988505
8.81348 1.86213 2.21437 0.736934 -0.026570 0.641425
8.40705 3.45773 2.98408 0.849053 0.106012 0.124286
6.93099 15.50976 7.13617 -1.425889 0.652955 1.417506
7.35008 14.08362 5.84075 -0.480113 -0.730954 0.015404
6.96151 15.45432 5.74715 -0.401567 0.439150 -0.516249
12.61081 1.13188 2.11606 -0.204174 -0.048199 -0.249822
10.92868 1.29483 1.52751 -0.863310 0.302443 0.313870
11.90012 16.89905 1.02469 -0.082804 -0.216419 -0.152558
13.04430 6.08704 3.98949 -3.683884 -0.249420 -2.392121
12.92131 6.74553 5.70160 -3.403995 0.744838 1.778239
11.47519 6.69330 4.66915 -0.957365 -0.595898 0.205464
14.08259 8.28903 9.96095 0.690135 0.089773 -0.648484
12.92790 7.42988 10.97688 -0.497698 -0.484359 -0.382153
14.25313 6.55810 10.20567 0.584893 -0.631607 0.338932
13.42411 10.09342 12.40531 -1.141044 -0.472382 -1.164374
13.79694 8.54902 11.61602 0.253170 -0.188224 0.975612
14.52395 9.99543 10.99869 -0.585237 0.070243 -1.715436
2.25414 4.20673 14.46011 -0.535037 -0.277364 0.377034
2.89903 3.58113 16.01280 0.058049 -0.042100 0.062914
1.25935 3.17578 15.51381 -0.850749 -0.139307 -0.177232
1.36121 7.62241 10.56148 -0.295571 -0.161183 0.179927
16.74135 8.36494 10.69295 -0.277518 -0.153879 0.021487
1.01419 9.08098 9.66132 -0.383206 -0.816451 0.503280
7.87677 5.14388 6.52808 -0.580698 -1.633938 -3.662845
7.70857 4.29572 8.14760 -0.517700 -3.010559 1.015835
9.40376 4.56186 7.41324 2.158389 -3.315634 -1.487398
5.67470 11.04703 16.42079 -0.245982 -2.252693 -0.552301
7.35631 10.35179 16.45731 0.256595 -1.687855 -0.654632
5.96378 9.31864 16.04123 -0.254715 -0.601327 -0.464851
8.72337 15.96975 1.80744 -0.016433 -0.253005 -0.451335
8.66040 0.01635 3.21500 0.268131 -0.221041 -1.051107
8.23030 15.30922 3.37677 0.461781 -0.421690 -0.239067
9.02050 16.92320 4.68896 0.527901 -0.254348 0.728030
7.42126 16.14593 4.49709 0.083287 0.609088 0.691674
7.82293 0.05708 5.97448 0.130016 0.246506 0.381691
4.82918 6.31667 9.81523 0.000923 -0.340562 0.408782
4.46174 7.90274 9.14456 -0.341888 -0.147180 0.113189
3.67773 7.35283 10.67964 0.051643 0.132105 0.045755
1.42681 2.09122 11.66008 0.361514 0.103110 -0.085002
1.59123 3.37732 12.84714 0.295395 -0.485763 -0.676038
0.26966 3.44237 11.62271 0.189399 -0.590236 -0.637021
6.56189 6.89854 14.02962 0.667750 -0.032900 -0.422161
7.42033 7.54879 12.53895 0.910316 -0.699114 0.585973
7.42888 5.84876 12.89022 0.154438 -1.036721 -0.262336
-----------------------------------------------------------------------------------
total drift: 0.038146 0.033641 -0.065720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.4463498103 eV
energy without entropy= -1800.3945997322 energy(sigma->0) = -1800.42909978
d Force = 0.4011741E-01[ 0.401E-01, 0.402E-01] d Energy = 0.4012264E-01-0.523E-05
d Force =-0.3663373E-01[-0.367E-01,-0.365E-01] d Ewald =-0.3663411E-01 0.374E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.40E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 114 -------------------------------------------
--------------------------------------------
Iteration 114( 1) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 114( 2) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 114( 3) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 114( 4) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 114( 5) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 114( 6) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 114( 7) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 114( 8) number of electron 1312.0000233 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.9167004 -504.4652415 -540.2216904 -5.5491295 -3.6715113 38.9306316
in kB -172.8110165 -164.5110470 -176.1715745 -1.8096254 -1.1973157 12.6956596
external PRESSURE = -171.1645460 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.20 kB
total pressure = -167.97 kB
Total+kin. -169.521 -161.289 -173.097 -2.103 -0.949 12.703
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12420 1.34129 16.78493 0.187293 -0.679815 0.033875
4.13756 1.63336 6.54883 -2.254056 -0.938753 -1.450120
1.37927 3.74782 1.97390 -1.204533 -0.291811 -0.723191
4.15847 4.05763 4.13659 0.855295 0.482314 1.270055
1.77550 1.76779 8.61654 -0.008850 0.957598 0.074670
4.09020 1.03177 14.66359 -0.959051 -0.754359 -1.351436
2.40363 4.13034 10.64685 0.728961 0.886727 -1.586403
4.57904 3.98419 13.03379 0.270024 -0.076549 -0.435521
1.39627 5.47984 16.38624 -1.162300 1.111654 0.745991
4.99605 5.44541 6.84423 -2.454010 1.361455 -1.072898
0.97918 10.59791 2.66090 -0.657005 -0.135211 2.203290
3.99448 10.73360 3.83841 -1.135771 1.022470 -1.791655
2.63094 6.34711 8.69335 0.754391 -2.340278 -0.133755
3.99849 6.59615 15.27498 -0.754518 0.373323 0.532088
1.39924 9.61933 12.04520 1.130282 -0.680157 1.720393
4.21288 9.19383 13.33972 -0.229550 0.327719 -0.573896
1.24293 13.26349 0.27408 -0.174893 1.169699 -0.987147
4.00914 13.25898 5.88318 -1.364958 -0.481095 -0.232265
1.52673 15.85460 2.12613 -0.329034 0.231855 -0.123265
4.10420 16.17426 4.30082 -0.342393 0.054990 -0.375825
1.48797 12.63325 7.77599 -0.662892 -0.313450 -3.313341
3.63131 12.44664 15.00139 -1.526705 -0.787991 -1.345764
1.20522 16.34072 10.87238 -2.725183 2.448847 2.573123
3.83578 15.29488 12.83352 -0.675996 -0.108302 0.262782
6.87873 1.21225 16.74691 0.825413 -0.845288 0.200626
8.16561 2.78645 6.40716 1.709351 -4.923146 -1.583661
7.01193 3.81232 2.00438 -0.722113 0.370695 -1.069205
10.05854 4.15638 4.24766 0.562945 -0.117519 -0.428199
6.65014 1.48746 8.77332 0.993523 -1.246151 1.394455
9.64346 1.55932 14.56472 0.086263 0.135292 -0.402674
7.18995 3.98488 11.03405 0.127974 -0.616078 0.461321
9.97727 4.17279 12.52887 0.310965 0.333958 0.181025
6.73052 6.66260 0.02243 0.720361 -0.250597 0.590147
9.77670 6.67358 6.79569 1.947911 2.965899 -0.278126
6.05861 9.65000 1.45580 -2.235260 -1.609879 0.396931
10.02225 9.58435 5.20718 0.963878 -0.441191 0.529528
7.09492 6.38526 8.92543 -1.902177 1.641402 1.474377
8.98983 7.03125 14.35590 2.002460 -0.046159 0.725801
6.78085 9.00757 11.19311 2.203101 0.087973 0.587783
9.73992 10.00122 12.45636 0.159770 -0.305211 -0.557558
8.04818 13.04903 15.66695 2.383471 0.950929 -0.776441
10.01618 12.21546 6.76220 0.481455 -0.223751 2.937757
6.37879 16.55794 2.34530 -1.611520 0.377404 -1.300821
7.28062 1.58544 4.11673 -2.001148 0.071630 0.067045
7.09560 13.61542 7.76514 0.346434 -1.840182 1.860412
10.46407 13.17068 13.94062 0.132362 -0.215967 0.214975
6.57757 15.69375 10.38951 0.709872 -0.880507 -0.522584
9.59426 15.92116 12.30616 0.402003 -0.355151 0.004342
12.48518 1.94904 16.78268 0.818652 1.016790 -1.357274
16.02425 1.43857 6.61752 0.303146 -0.080652 0.287072
12.97321 4.37030 2.17246 -0.666636 -0.477712 -1.640638
15.86363 3.83981 4.27295 1.263280 -0.258515 0.296952
13.43818 1.47196 8.95115 1.399557 0.184572 2.369208
15.24575 1.38183 14.76158 -0.686095 -0.568208 0.053571
12.79703 4.42260 10.67428 -0.627873 0.456891 -0.232071
14.98673 4.45793 13.25767 -2.411659 0.698876 0.194905
13.58826 7.26122 1.11497 0.682458 -0.908161 1.188962
15.95510 6.64814 5.90679 4.235266 0.597264 0.225547
12.95596 8.57777 4.05688 0.122288 4.272262 -2.328353
15.87355 9.80387 4.92798 0.651370 -0.339981 -0.947149
12.47151 7.05367 8.59801 -4.075686 2.335008 2.409573
15.51102 6.68290 15.65346 -0.387839 -0.353896 0.173465
12.18868 9.87498 10.27042 -2.340567 0.376195 -2.890432
16.31251 9.70943 14.27078 2.221788 -1.329913 2.312724
13.00911 13.74253 15.99191 1.325596 0.145722 -1.264156
15.55914 12.87105 6.47663 0.192276 0.614800 -0.066748
14.10022 14.92526 1.84230 0.324949 0.834526 -0.619053
16.05176 15.64077 4.31526 0.048684 -0.257689 -1.083051
12.71420 12.95800 8.67237 -0.740884 0.014116 0.397538
15.96154 12.85893 15.13253 0.218536 -0.355101 0.236304
12.74238 15.72427 10.85443 0.384523 0.532785 0.234647
15.55638 15.38891 12.82136 0.340080 -0.089197 -0.983246
0.33744 16.97269 1.02403 3.872384 0.443080 -0.141379
3.19356 2.99931 5.51043 3.800455 -1.100991 -0.590952
2.26363 2.50890 0.79837 -4.051448 -0.371451 0.847146
4.97408 5.58025 4.98523 -1.460125 -2.700530 2.005054
5.56455 2.98207 3.19439 -1.218996 7.164027 -0.496227
2.81731 0.57639 7.54418 0.190884 4.123455 0.348121
0.40347 2.59954 7.47410 0.045765 -3.899409 0.566987
0.91925 1.10264 10.22144 2.054149 -2.516681 -2.777406
3.98514 2.09301 12.97816 1.340276 1.945643 3.167188
3.04291 3.05541 9.23557 -3.842100 -0.947140 1.406122
4.06592 4.68525 14.77917 3.086437 3.338390 -3.359135
6.49606 4.10848 12.84522 -2.873471 -0.745665 -3.223635
3.80717 4.98164 11.62603 -0.752822 -3.922633 1.412887
2.18872 0.49769 15.28740 1.353495 2.520581 1.927948
16.53795 2.37347 15.99178 0.200616 -3.972474 -0.844688
0.42126 4.96775 0.90882 3.895841 -1.195527 -0.708384
4.81975 12.47001 4.30253 -3.015086 -1.146617 2.257362
4.24880 10.17153 1.98814 3.641460 0.765935 2.685542
2.09119 10.81428 4.20891 1.890430 -0.926644 -3.850423
3.25127 5.10814 7.45291 2.523297 3.288688 0.846311
1.46334 5.48628 9.85617 3.728951 -1.040443 -0.728840
3.09917 7.77946 14.06667 4.666211 0.000477 1.153777
4.72188 10.71097 14.65462 -3.481285 -0.058526 -2.350620
5.83948 8.26361 12.69848 -3.370914 4.767245 -1.952890
3.28448 9.88923 11.90729 -1.490125 -2.116739 3.574936
2.91031 6.55288 16.80222 -0.203534 -1.695584 -3.838831
0.31280 6.41690 15.16052 -1.776779 -0.545790 4.526857
3.33722 15.05639 5.60993 3.127511 -1.125462 -2.312378
2.44920 14.65162 0.89813 -3.909592 -0.215090 1.292512
5.14090 0.53677 5.29148 -4.357296 -0.990038 1.268628
5.27932 15.27940 3.15209 -0.461284 3.840551 1.076137
2.75335 0.01632 3.15728 0.382861 -3.860546 0.283189
2.36180 12.28216 6.13200 1.985488 2.993073 2.787126
16.84102 13.64879 7.62881 1.054215 -3.319937 -1.827292
3.09626 13.44925 13.37564 2.176334 1.407408 1.666737
4.92223 16.27905 14.17740 -3.721307 1.315326 -1.786755
4.86058 14.87211 11.14033 0.982563 2.170414 1.778092
2.21463 16.42412 12.54124 1.346922 -2.324046 -2.567418
2.05584 11.95413 16.04123 2.222875 3.627257 0.390207
16.70364 14.03983 16.42639 1.617062 -3.939795 -1.220570
6.17160 16.63048 0.52193 1.180116 3.162688 1.976536
9.56510 2.59743 5.26001 -0.736115 2.931062 4.322458
7.90444 2.31257 1.09678 -5.081109 0.387405 -4.255826
10.91041 5.49889 5.57973 -3.838239 -0.978961 0.429761
11.54425 3.33326 3.09671 0.819797 3.603316 0.252197
8.43336 4.95505 3.12218 0.242335 0.164569 0.277541
8.18426 1.43381 7.69164 -3.162958 2.427642 0.079506
5.29542 2.54708 7.90819 -2.128277 -10.114510 3.053442
5.98279 16.76211 8.91020 2.389201 1.365654 2.491468
8.83112 2.86924 13.42704 4.033664 -0.027425 0.460638
7.18061 2.09283 10.55975 -1.152357 2.862373 -2.603810
10.41318 5.74986 13.71941 -2.984616 -0.743049 -1.077310
11.67115 3.31775 11.87509 -1.212547 3.758053 -0.896866
8.97401 4.70796 11.01855 -2.117168 -2.598444 2.871989
8.15512 0.52045 15.38289 0.558389 3.919529 0.883452
6.13617 4.84113 0.50506 2.489736 2.210632 1.329483
8.95774 7.96542 5.66825 3.758528 0.320553 1.370529
6.46186 7.75668 1.65146 -0.213959 1.218118 -3.390700
10.80271 10.47187 6.67380 -2.677730 1.673589 -2.205486
11.26663 9.37709 3.69063 1.123842 -1.133265 3.826902
8.48134 5.58403 7.81656 1.735188 14.998155 7.565032
5.79233 7.00839 7.72057 1.603399 -3.620657 0.039759
6.14325 4.99853 9.86971 4.219887 -0.077532 1.200436
9.69463 8.95087 14.20934 -0.924119 -1.380100 -2.560995
7.89426 7.69913 10.21349 -3.543756 -0.178805 -0.672905
10.89009 11.70082 12.64674 -2.833863 -0.313611 2.352535
10.59914 9.00782 11.05325 0.992634 3.909337 1.718139
7.91886 10.46412 11.86224 1.476601 -3.940224 -0.076250
8.62834 6.65622 16.33986 -2.947673 0.824499 -1.842421
5.69607 7.35964 15.60790 -2.102478 -3.076852 2.244319
6.71109 2.66738 5.42858 4.248944 -2.623793 -1.752468
5.95597 1.15425 3.01042 3.033893 -6.330265 -0.739492
8.21690 12.02364 7.52038 1.081727 3.284613 -0.798641
5.12501 13.11497 7.61313 1.549519 0.601745 -2.603307
9.08518 14.32917 13.26523 4.327324 1.383740 -1.140000
7.57190 14.23416 9.61032 -3.137594 1.666588 -1.721959
10.64598 0.23933 13.46132 -4.028218 0.182056 0.020756
10.75565 15.37408 10.79414 1.588554 1.729899 3.093040
7.80068 16.73330 11.66728 0.794142 -3.542850 -1.245979
9.77148 12.43120 15.46947 -2.054021 2.120861 -3.013327
14.91418 2.59377 5.48878 3.794915 0.314926 -0.264488
13.57671 3.43933 0.49642 -3.137058 -0.808657 1.857409
16.95311 5.10965 5.28509 -3.628021 -0.016522 -0.960842
0.10706 2.79545 3.13982 -0.206752 3.903491 -0.023068
14.55298 4.96129 3.27864 -0.709989 -4.004041 -1.043287
14.97018 0.54265 8.06806 -0.810306 3.728979 -1.417481
13.04268 0.66268 10.66426 0.505552 -2.355883 -2.965516
14.62150 2.52280 13.26637 2.064155 1.717967 2.947623
13.77664 3.38840 9.23570 -2.178680 -1.823076 2.380493
14.32735 5.37112 14.80679 3.287530 0.844503 -1.162167
14.17178 5.35252 11.70633 -1.138043 -4.226181 1.341838
13.59788 0.73990 15.68656 1.436587 3.921123 0.045648
10.82596 2.62673 15.86124 0.698220 -3.229504 -1.179377
12.24280 6.00333 1.66332 4.153260 -0.867234 0.510391
16.88501 8.34276 5.74032 -4.031989 0.343513 -1.711591
14.02441 8.52087 2.48185 -3.259509 -2.541104 0.603513
16.58552 11.57284 5.45176 -3.712764 -0.985356 1.450209
16.25711 9.74124 3.09104 2.536843 1.884383 3.244613
13.95785 9.60715 5.33379 1.521363 -1.436548 -3.239907
10.73335 7.61708 8.16432 -0.463660 -3.548918 -3.677642
11.62405 5.77543 9.82059 3.129919 -2.679076 -0.017237
15.02302 8.54092 15.24384 4.069167 -1.122540 -1.503793
12.60515 9.01817 8.58983 -0.821469 0.882644 3.130185
16.92582 11.19888 15.34013 -3.833617 0.302693 -2.411971
0.84509 8.80241 13.65497 -2.191783 3.272041 -1.353080
15.21050 6.41613 0.51925 -2.728489 2.505118 -2.265788
14.83890 14.34109 5.32046 3.526878 -0.588650 0.614760
13.96643 15.20266 16.92044 -1.522587 -2.753280 1.280040
16.95589 0.05556 5.49098 -3.508877 0.031155 0.081531
0.48632 14.74012 3.40560 -0.416161 4.101904 -0.511987
15.00015 16.35877 2.83924 0.297460 -3.461911 1.012962
14.04600 11.93365 7.52330 0.574900 3.677400 0.092197
11.17296 13.54944 7.62103 0.741338 -3.936135 0.227117
11.95210 11.85579 10.15120 2.145843 -1.216936 -3.098329
16.20271 13.57894 13.32847 -1.777440 2.196547 2.833137
13.63416 14.61690 9.42217 -3.524146 -1.051341 1.188800
16.27193 16.78586 14.08628 -3.389923 0.456054 -0.999195
16.34875 15.64780 11.05657 1.874593 0.689935 3.568714
13.54015 15.32058 12.64055 2.479126 0.949134 -3.213861
14.17149 12.39032 15.48136 1.829426 3.637644 -0.009570
12.03089 14.28448 14.40017 -1.326982 -3.100701 2.021960
2.77921 4.86796 2.92162 -0.198570 -2.613583 0.367672
0.64862 12.32769 1.86323 0.542916 0.698495 -0.175760
5.25529 2.11850 15.97942 0.344728 -2.311357 -0.277409
6.02055 3.95237 7.17229 -2.837856 5.220153 -0.412781
0.60817 11.31110 11.92916 3.878388 0.243011 -0.638274
4.67324 13.55987 16.06604 -0.064026 -0.132385 0.068693
2.13654 15.33669 9.62185 -1.662240 5.244855 1.186929
8.74765 10.79917 4.57869 0.808235 -3.658941 1.026001
8.65307 2.41671 3.14800 -0.694129 -3.105285 -0.231798
7.56163 14.93293 6.49968 1.773229 -2.147682 0.806528
11.91093 0.96112 1.27504 1.240387 -0.018563 -0.593466
12.56093 6.83391 4.66140 -8.497581 5.199041 -2.928815
13.56246 7.36823 10.09436 0.880924 -1.102047 -0.658600
13.63942 9.58244 11.43104 -3.362057 0.944471 0.432373
2.01896 3.93499 15.49480 -0.706833 1.025618 0.214486
0.80867 8.56620 10.60754 0.893958 -0.112410 1.193982
8.30103 4.36723 7.21991 3.015876 -3.144132 -1.234358
6.30825 10.13980 16.65733 -2.588116 -3.475625 -1.213532
8.18225 16.17915 2.73221 -0.193643 -1.116199 -3.185740
7.96875 0.00129 4.90556 -1.110771 2.091838 1.839091
4.05960 7.05590 9.69703 -1.772567 -0.151639 -0.232873
1.30267 3.16656 11.80330 2.064046 -1.027668 -0.779141
7.42189 6.80437 13.34814 1.808071 0.247423 1.245886
4.86666 9.23876 5.08166 -1.447918 -0.148549 1.054268
2.03091 9.37091 1.27176 -1.696904 -1.658038 0.522736
15.50855 6.31337 7.96770 0.259471 -0.784530 0.469171
1.59241 7.89383 7.67019 -0.895123 -1.228722 -0.309190
1.01906 10.76899 8.69642 -0.656218 0.831142 -0.828228
2.84370 13.68830 9.03191 2.896309 -6.749162 -3.113978
7.43311 10.75326 2.64651 -1.682196 -1.434226 -2.905371
7.04475 11.96875 0.19067 2.449954 5.214540 2.036504
9.76763 12.84048 4.73460 4.303774 5.911728 0.688724
8.09514 15.12668 16.16760 1.392663 -0.930359 0.596725
15.14257 13.10801 2.19133 0.650686 0.620668 -0.995155
5.33034 9.80852 9.85117 -0.265185 1.048725 0.706576
7.00984 12.79184 13.81880 -0.793862 -2.085821 -0.248208
12.11919 14.73059 2.60928 -0.629412 2.193885 0.774407
11.72535 1.30405 7.69647 0.758078 0.095587 -1.263473
0.10084 4.74445 13.15729 -3.105570 1.634841 1.726672
14.17675 6.67783 4.84242 13.499695 -0.706948 1.479212
15.29975 10.50440 12.58019 -0.160894 0.827546 4.510901
12.78547 8.35730 16.47345 0.741380 0.582171 -0.013343
11.62310 12.89847 0.35535 0.230399 0.210622 0.535022
3.27984 5.43234 2.15160 0.581202 0.187768 -0.680002
1.69618 12.45785 2.11704 1.573909 -0.608590 -0.243618
4.61903 2.41110 16.83085 -0.024924 -0.188904 0.004327
2.22332 5.59208 3.49969 -0.455723 0.264527 0.633816
0.25011 11.66636 1.10793 0.175253 -1.220598 -1.314252
5.57492 3.01626 15.46237 0.167713 0.306739 -0.274430
6.09831 8.98261 4.66395 0.550900 0.286614 -0.663565
2.27930 10.09750 0.17783 -0.257002 0.874570 -0.092082
15.01610 7.46308 8.51965 0.531329 0.132083 -0.894337
2.43889 8.88608 7.40584 0.884244 -0.118764 0.066007
2.01799 10.46695 9.57488 0.281346 1.016136 -0.571767
3.98120 12.97546 9.13913 0.933444 -1.559276 -0.649174
6.92712 11.99697 2.87889 -0.462205 -0.327889 0.064747
7.27691 12.53878 1.35083 1.157188 2.628687 0.484952
8.51072 13.23615 4.53512 -0.303096 -0.039885 0.334164
6.98928 15.70365 15.68641 -0.364496 -0.806164 -0.440820
14.43417 12.31348 2.95956 -1.234477 -0.074334 0.633584
5.89508 10.04057 8.65497 0.891326 -0.133276 0.013899
6.88634 13.93856 13.15824 0.292458 0.741529 0.360512
11.94509 13.48742 3.05216 0.648812 -0.442179 -0.042158
10.64629 1.04331 8.43287 -0.025463 -0.111707 0.920257
0.34429 5.84186 12.43178 -0.556391 0.403559 -0.235648
13.52967 5.52713 5.11112 3.798852 -2.586013 2.024035
16.00479 10.25921 11.49914 0.625496 -0.613637 0.001672
11.49207 8.11182 16.36362 -0.940809 -0.681403 0.591039
11.72769 11.56435 0.28132 0.400593 -0.353837 -0.756130
6.97552 4.06433 6.73632 -2.097587 0.295436 -0.724602
6.05198 3.78115 8.24522 1.023521 2.332642 0.840714
5.55020 3.09798 6.66908 -0.012297 1.977384 -2.617261
16.96130 11.45405 12.73852 -0.137275 1.062998 1.041613
1.38610 12.07411 11.97594 0.425141 0.339242 -0.074562
0.07447 11.41541 11.00685 -0.214348 0.426069 -0.736919
5.73492 13.51195 15.74927 -0.939876 0.274502 0.040646
4.30698 14.59814 16.02285 -0.096046 -0.159552 -0.131809
4.61073 13.21584 0.10748 -0.078066 0.066064 -0.007542
1.48455 14.58657 9.19225 -2.546883 1.306211 0.532873
2.51461 16.00418 8.83514 0.015117 0.252429 0.017618
2.98318 14.87922 10.13966 0.200671 1.970577 2.117143
7.85603 10.27989 4.26726 -0.234760 -1.150497 1.337181
8.48033 11.47595 5.34720 -1.237556 -0.648435 1.009504
9.16504 11.39070 3.74734 -0.367135 -1.599681 -0.079351
9.56578 2.39831 3.75321 -0.042367 -0.799721 -0.988721
8.81353 1.86185 2.21432 0.736189 -0.023522 0.643413
8.40745 3.45785 2.98441 0.846043 0.106127 0.120990
6.93104 15.50964 7.13607 -1.428312 0.655194 1.420277
7.35010 14.08336 5.84084 -0.479527 -0.727992 0.017026
6.96143 15.45432 5.74704 -0.399411 0.436181 -0.513432
12.61102 1.13186 2.11609 -0.207540 -0.048765 -0.252782
10.92889 1.29501 1.52728 -0.868222 0.303556 0.316278
11.90013 16.89903 1.02464 -0.083251 -0.215046 -0.152190
13.04414 6.08681 3.98926 -3.682860 -0.246655 -2.385866
12.92096 6.74579 5.70180 -3.400295 0.742249 1.773747
11.47496 6.69327 4.66930 -0.957679 -0.595766 0.206445
14.08250 8.28883 9.96100 0.693859 0.096723 -0.649136
12.92775 7.42987 10.97684 -0.497061 -0.483661 -0.382309
14.25293 6.55809 10.20580 0.588211 -0.635176 0.338916
13.42385 10.09350 12.40543 -1.138204 -0.475011 -1.170328
13.79720 8.54928 11.61619 0.253181 -0.196600 0.976070
14.52372 9.99542 10.99869 -0.579506 0.073887 -1.716838
2.25404 4.20689 14.46007 -0.534333 -0.277836 0.377160
2.89891 3.58125 16.01288 0.060625 -0.043244 0.063084
1.25941 3.17583 15.51376 -0.853004 -0.141618 -0.177287
1.36131 7.62246 10.56110 -0.296701 -0.160294 0.181957
16.74131 8.36481 10.69284 -0.277162 -0.153782 0.021556
1.01426 9.08086 9.66128 -0.383981 -0.814942 0.504011
7.87652 5.14375 6.52763 -0.574992 -1.636920 -3.653428
7.70842 4.29510 8.14761 -0.511749 -3.004582 1.011116
9.40436 4.56167 7.41296 2.144484 -3.311958 -1.487200
5.67429 11.04696 16.42053 -0.239329 -2.256964 -0.549393
7.35629 10.35169 16.45707 0.255160 -1.687212 -0.654318
5.96365 9.31844 16.04150 -0.254566 -0.601714 -0.465441
8.72344 15.96981 1.80745 -0.017232 -0.253272 -0.451359
8.66061 0.01625 3.21486 0.268535 -0.217866 -1.047894
8.23027 15.30929 3.37668 0.461897 -0.423040 -0.237919
9.02042 16.92313 4.68920 0.531480 -0.255203 0.726222
7.42109 16.14593 4.49708 0.084470 0.609731 0.692017
7.82280 0.05706 5.97445 0.129491 0.246362 0.384498
4.82916 6.31676 9.81527 0.003996 -0.343956 0.409253
4.46170 7.90253 9.14432 -0.341751 -0.146165 0.114558
3.67764 7.35272 10.67970 0.052580 0.132842 0.044543
1.42677 2.09119 11.66024 0.361505 0.104666 -0.086421
1.59163 3.37706 12.84715 0.292665 -0.483980 -0.678394
0.26983 3.44249 11.62266 0.188630 -0.589979 -0.636152
6.56192 6.89857 14.02987 0.668685 -0.032137 -0.425122
7.42073 7.54848 12.53864 0.907843 -0.698914 0.588011
7.42880 5.84892 12.89033 0.154265 -1.045618 -0.265291
-----------------------------------------------------------------------------------
total drift: 0.035177 0.029784 -0.061224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.4867694973 eV
energy without entropy= -1800.4346174394 energy(sigma->0) = -1800.46938548
d Force = 0.4044836E-01[ 0.404E-01, 0.405E-01] d Energy = 0.4041969E-01 0.287E-04
d Force =-0.3602179E-01[-0.361E-01,-0.359E-01] d Ewald =-0.3602175E-01-0.366E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.41E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 115 -------------------------------------------
--------------------------------------------
Iteration 115( 1) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 115( 2) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 115( 3) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 115( 4) number of electron 1312.0000233 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -529.9673633 -504.5150177 -540.2863118 -5.5330375 -3.6885809 38.8839503
in kB -172.8275382 -164.5272795 -176.1926482 -1.8043776 -1.2028823 12.6804363
external PRESSURE = -171.1824886 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.20 kB
total pressure = -167.98 kB
Total+kin. -169.530 -161.293 -173.112 -2.100 -0.953 12.689
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12422 1.34122 16.78495 0.187474 -0.678391 0.033242
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8.48032 11.47574 5.34697 -1.238890 -0.641033 1.017584
9.16510 11.39079 3.74743 -0.368075 -1.601859 -0.078579
9.56581 2.39816 3.75327 -0.043559 -0.800980 -0.988996
8.81357 1.86156 2.21426 0.735359 -0.020631 0.645204
8.40785 3.45796 2.98475 0.842929 0.105460 0.117532
6.93109 15.50951 7.13597 -1.430741 0.657441 1.423026
7.35013 14.08310 5.84092 -0.479036 -0.725029 0.018670
6.96135 15.45432 5.74694 -0.397317 0.433126 -0.510520
12.61124 1.13184 2.11612 -0.210892 -0.049284 -0.255492
10.92909 1.29518 1.52705 -0.873026 0.304586 0.318717
11.90014 16.89901 1.02460 -0.083930 -0.213658 -0.151999
13.04398 6.08658 3.98903 -3.681646 -0.242030 -2.378433
12.92061 6.74605 5.70201 -3.398714 0.741660 1.764495
11.47474 6.69324 4.66946 -0.954496 -0.594544 0.204003
14.08242 8.28862 9.96105 0.697535 0.103549 -0.649691
12.92759 7.42987 10.97680 -0.496216 -0.482995 -0.382513
14.25272 6.55807 10.20593 0.591454 -0.638525 0.339074
13.42358 10.09357 12.40556 -1.135448 -0.477247 -1.175376
13.79745 8.54955 11.61636 0.253244 -0.205166 0.976541
14.52349 9.99542 10.99868 -0.573482 0.077585 -1.718474
2.25395 4.20705 14.46002 -0.533626 -0.278311 0.377265
2.89878 3.58136 16.01295 0.063197 -0.044391 0.063254
1.25947 3.17587 15.51370 -0.855223 -0.143899 -0.177355
1.36140 7.62251 10.56072 -0.297805 -0.159412 0.184012
16.74127 8.36467 10.69274 -0.276753 -0.153689 0.021645
1.01433 9.08074 9.66124 -0.384735 -0.813413 0.504752
7.87627 5.14362 6.52718 -0.569651 -1.639484 -3.644161
7.70827 4.29447 8.14763 -0.505767 -2.998597 1.006507
9.40496 4.56148 7.41268 2.130664 -3.308239 -1.486850
5.67388 11.04689 16.42026 -0.233057 -2.260934 -0.546445
7.35628 10.35158 16.45684 0.254402 -1.686475 -0.653997
5.96351 9.31823 16.04177 -0.254437 -0.602325 -0.466434
8.72351 15.96987 1.80746 -0.017967 -0.253536 -0.451842
8.66081 0.01615 3.21471 0.269084 -0.214433 -1.044618
8.23024 15.30935 3.37658 0.461920 -0.424526 -0.236634
9.02035 16.92306 4.68945 0.535580 -0.256006 0.724339
7.42092 16.14593 4.49706 0.085517 0.610143 0.692332
7.82268 0.05705 5.97442 0.128919 0.246145 0.387495
4.82914 6.31684 9.81531 0.007102 -0.347354 0.409748
4.46166 7.90233 9.14408 -0.341639 -0.145151 0.115879
3.67755 7.35260 10.67976 0.053529 0.133594 0.043378
1.42673 2.09116 11.66040 0.360603 0.104918 -0.087726
1.59203 3.37681 12.84715 0.290807 -0.482089 -0.679433
0.27000 3.44262 11.62262 0.185123 -0.589030 -0.635903
6.56195 6.89860 14.03012 0.669583 -0.031351 -0.428010
7.42113 7.54817 12.53833 0.905358 -0.698745 0.590022
7.42873 5.84907 12.89044 0.154154 -1.054435 -0.268194
-----------------------------------------------------------------------------------
total drift: 0.038605 0.025510 -0.057934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.5276145194 eV
energy without entropy= -1800.4743337705 energy(sigma->0) = -1800.50985427
d Force = 0.4078114E-01[ 0.407E-01, 0.408E-01] d Energy = 0.4084502E-01-0.639E-04
d Force =-0.3541510E-01[-0.355E-01,-0.353E-01] d Ewald =-0.3541449E-01-0.605E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.41E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 116 -------------------------------------------
--------------------------------------------
Iteration 116( 1) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 116( 2) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 116( 3) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 116( 4) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 116( 5) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 116( 6) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 116( 7) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 116( 8) number of electron 1312.0000233 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.0014809 -504.5400259 -540.3331152 -5.5358854 -3.6866600 38.8665632
in kB -172.8386643 -164.5354349 -176.2079112 -1.8053064 -1.2022559 12.6747662
external PRESSURE = -171.1940035 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.21 kB
total pressure = -167.98 kB
Total+kin. -169.532 -161.289 -173.121 -2.104 -0.951 12.685
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12423 1.34116 16.78497 0.186763 -0.677663 0.033297
4.13749 1.63335 6.54885 -2.250032 -0.936847 -1.447958
1.37919 3.74776 1.97390 -1.203222 -0.291731 -0.722067
4.15843 4.05765 4.13653 0.857604 0.482200 1.270886
1.77550 1.76780 8.61664 -0.009596 0.956902 0.074541
4.09010 1.03175 14.66361 -0.958073 -0.754327 -1.350817
2.40364 4.13025 10.64684 0.730996 0.889789 -1.588931
4.57891 3.98422 13.03369 0.271325 -0.076040 -0.434461
1.39629 5.47981 16.38633 -1.162471 1.110433 0.743816
4.99610 5.44536 6.84415 -2.456384 1.365574 -1.073866
0.97916 10.59795 2.66090 -0.656309 -0.134672 2.205427
3.99453 10.73363 3.83843 -1.137160 1.022224 -1.792636
2.63099 6.34721 8.69337 0.754414 -2.343446 -0.133592
3.99852 6.59621 15.27497 -0.755193 0.370954 0.531076
1.39914 9.61927 12.04512 1.132786 -0.679387 1.721530
4.21290 9.19376 13.33978 -0.229998 0.328213 -0.577061
1.24287 13.26347 0.27404 -0.174422 1.169759 -0.986625
4.00921 13.25896 5.88312 -1.365553 -0.481331 -0.231763
1.52667 15.85459 2.12607 -0.327579 0.231631 -0.122882
4.10404 16.17422 4.30080 -0.341072 0.055372 -0.376350
1.48802 12.63325 7.77590 -0.662827 -0.312420 -3.311062
3.63141 12.44670 15.00139 -1.528867 -0.790203 -1.347894
1.20527 16.34071 10.87237 -2.727414 2.450127 2.572720
3.83566 15.29499 12.83358 -0.675049 -0.108949 0.262331
6.87863 1.21228 16.74694 0.826895 -0.845913 0.199932
8.16561 2.78640 6.40708 1.711307 -4.921000 -1.578877
7.01193 3.81227 2.00433 -0.718576 0.368725 -1.067052
10.05846 4.15638 4.24761 0.563794 -0.117258 -0.427440
6.65004 1.48744 8.77340 0.992822 -1.243176 1.390974
9.64340 1.55939 14.56471 0.085486 0.134238 -0.401891
7.18994 3.98490 11.03408 0.127664 -0.616757 0.461437
9.97735 4.17278 12.52885 0.310418 0.334416 0.181429
6.73052 6.66261 0.02243 0.720557 -0.250759 0.590772
9.77668 6.67366 6.79568 1.942845 2.961681 -0.275760
6.05857 9.64997 1.45586 -2.233033 -1.607758 0.395624
10.02221 9.58434 5.20729 0.965331 -0.441018 0.528402
7.09493 6.38528 8.92556 -1.900568 1.637219 1.469793
8.98973 7.03122 14.35596 2.003686 -0.047023 0.726299
6.78085 9.00754 11.19309 2.201153 0.088976 0.588924
9.73997 10.00114 12.45626 0.158400 -0.305485 -0.557320
8.04819 13.04902 15.66705 2.382919 0.953573 -0.777046
10.01618 12.21550 6.76239 0.480084 -0.224262 2.933688
6.37875 16.55793 2.34530 -1.609961 0.378145 -1.301417
7.28066 1.58548 4.11674 -1.999903 0.067728 0.066146
7.09555 13.61529 7.76516 0.346493 -1.839537 1.859481
10.46414 13.17077 13.94051 0.129776 -0.216875 0.215238
6.57764 15.69384 10.38950 0.710500 -0.881081 -0.521058
9.59421 15.92109 12.30620 0.403075 -0.354125 0.004070
12.48518 1.94904 16.78262 0.819516 1.017130 -1.358067
16.02432 1.43853 6.61747 0.302702 -0.080816 0.287740
12.97315 4.37026 2.17241 -0.666630 -0.476817 -1.640222
15.86362 3.83979 4.27299 1.263757 -0.258471 0.296994
13.43822 1.47192 8.95108 1.398605 0.184360 2.369225
15.24575 1.38182 14.76150 -0.686222 -0.566589 0.053459
12.79702 4.42269 10.67426 -0.628944 0.456186 -0.233067
14.98670 4.45789 13.25769 -2.410554 0.698676 0.196024
13.58838 7.26126 1.11501 0.681499 -0.908310 1.189374
15.95515 6.64824 5.90684 4.234277 0.596853 0.225498
12.95599 8.57784 4.05701 0.120584 4.267586 -2.329432
15.87365 9.80378 4.92801 0.649457 -0.339368 -0.948333
12.47138 7.05375 8.59798 -4.071110 2.334316 2.409013
15.51106 6.68292 15.65340 -0.388125 -0.353899 0.174524
12.18867 9.87500 10.27039 -2.340048 0.375276 -2.890502
16.31260 9.70941 14.27073 2.220967 -1.330195 2.312338
13.00913 13.74251 15.99187 1.325794 0.145919 -1.264448
15.55915 12.87099 6.47661 0.192921 0.614841 -0.065215
14.10029 14.92523 1.84225 0.324516 0.834647 -0.617906
16.05180 15.64075 4.31535 0.049759 -0.258458 -1.082703
12.71413 12.95802 8.67244 -0.739102 0.014373 0.396858
15.96148 12.85890 15.13250 0.222120 -0.355259 0.236361
12.74242 15.72424 10.85441 0.384118 0.533088 0.234943
15.55639 15.38893 12.82139 0.340034 -0.087731 -0.984784
0.33744 16.97270 1.02411 3.872587 0.442388 -0.141824
3.19365 2.99942 5.51050 3.799687 -1.101808 -0.590979
2.26350 2.50887 0.79826 -4.050762 -0.372412 0.846993
4.97407 5.58008 4.98526 -1.460621 -2.699367 2.003264
5.56441 2.98217 3.19448 -1.218129 7.159548 -0.496064
2.81733 0.57641 7.54415 0.191182 4.123742 0.347785
0.40349 2.59941 7.47423 0.045919 -3.898776 0.566365
0.91917 1.10258 10.22143 2.054719 -2.515372 -2.776941
3.98515 2.09300 12.97820 1.339515 1.945895 3.166596
3.04289 3.05538 9.23562 -3.841920 -0.947043 1.405631
4.06593 4.68546 14.77917 3.085430 3.337922 -3.358488
6.49596 4.10847 12.84518 -2.873155 -0.745452 -3.223711
3.80707 4.98166 11.62611 -0.752266 -3.923048 1.412465
2.18877 0.49764 15.28734 1.353701 2.520143 1.927844
16.53812 2.37345 15.99171 0.200217 -3.973022 -0.843986
0.42134 4.96776 0.90884 3.895014 -1.195630 -0.707713
4.81972 12.47010 4.30263 -3.014651 -1.146147 2.257604
4.24871 10.17164 1.98824 3.641882 0.765780 2.685404
2.09122 10.81430 4.20884 1.890416 -0.926551 -3.849050
3.25124 5.10821 7.45289 2.523783 3.288408 0.846328
1.46338 5.48631 9.85623 3.728728 -1.041189 -0.728827
3.09925 7.77951 14.06663 4.666384 0.000722 1.154117
4.72192 10.71109 14.65471 -3.481641 -0.057568 -2.350356
5.83938 8.26378 12.69832 -3.366737 4.763533 -1.950780
3.28449 9.88926 11.90729 -1.490456 -2.117534 3.575174
2.91029 6.55277 16.80209 -0.202978 -1.694363 -3.837500
0.31283 6.41689 15.16069 -1.776928 -0.545312 4.525198
3.33730 15.05650 5.60991 3.126576 -1.125242 -2.312806
2.44926 14.65147 0.89815 -3.910352 -0.213668 1.292118
5.14081 0.53693 5.29147 -4.357272 -0.989719 1.269158
5.27936 15.27946 3.15201 -0.461331 3.839879 1.076207
2.75341 0.01619 3.15711 0.381764 -3.859929 0.283857
2.36173 12.28220 6.13204 1.986064 2.992668 2.785857
16.84097 13.64870 7.62881 1.053098 -3.319212 -1.828408
3.09624 13.44932 13.37565 2.176345 1.408112 1.666283
4.92226 16.27919 14.17730 -3.722405 1.314564 -1.786533
4.86063 14.87211 11.14046 0.981998 2.170781 1.777714
2.21461 16.42407 12.54114 1.347578 -2.323750 -2.566061
2.05589 11.95411 16.04128 2.222264 3.627299 0.390321
16.70374 14.03975 16.42640 1.615385 -3.939386 -1.221334
6.17163 16.63059 0.52184 1.179725 3.162161 1.977028
9.56499 2.59743 5.26018 -0.735197 2.930814 4.317547
7.90441 2.31262 1.09664 -5.080586 0.388247 -4.253148
10.91037 5.49888 5.57962 -3.838807 -0.980355 0.429042
11.54423 3.33327 3.09668 0.818921 3.602795 0.252493
8.43339 4.95505 3.12225 0.243078 0.164459 0.278528
8.18429 1.43391 7.69179 -3.163376 2.427319 0.078249
5.29545 2.54691 7.90825 -2.123090 -10.111176 3.048496
5.98286 16.76236 8.91014 2.388522 1.363608 2.492765
8.83109 2.86929 13.42712 4.033927 -0.027727 0.460273
7.18057 2.09285 10.55976 -1.152956 2.862172 -2.604172
10.41319 5.74990 13.71940 -2.984224 -0.743506 -1.077654
11.67120 3.31779 11.87509 -1.212722 3.758013 -0.896742
8.97399 4.70788 11.01850 -2.117217 -2.597691 2.872191
8.15519 0.52053 15.38289 0.558625 3.918926 0.882936
6.13620 4.84109 0.50510 2.489818 2.210352 1.329895
8.95763 7.96533 5.66827 3.759206 0.320093 1.371561
6.46189 7.75673 1.65145 -0.214387 1.217138 -3.390347
10.80269 10.47191 6.67369 -2.676581 1.672569 -2.203546
11.26661 9.37709 3.69051 1.124222 -1.132523 3.828147
8.48118 5.58411 7.81666 1.726220 14.965343 7.551606
5.79230 7.00829 7.72061 1.604176 -3.619359 0.040627
6.14314 4.99857 9.86980 4.221142 -0.076985 1.199921
9.69462 8.95080 14.20943 -0.924227 -1.379940 -2.561428
7.89425 7.69917 10.21353 -3.543463 -0.179765 -0.673494
10.89018 11.70083 12.64677 -2.833487 -0.312222 2.352732
10.59910 9.00787 11.05320 0.992354 3.909131 1.718547
7.91883 10.46404 11.86211 1.477069 -3.940078 -0.076037
8.62841 6.65616 16.33977 -2.947981 0.824903 -1.842872
5.69607 7.35957 15.60783 -2.102666 -3.076276 2.244871
6.71121 2.66740 5.42863 4.247285 -2.624871 -1.754585
5.95610 1.15404 3.01030 3.032455 -6.323573 -0.737552
8.21701 12.02348 7.52028 1.081687 3.284702 -0.797158
5.12498 13.11498 7.61309 1.550317 0.601218 -2.603165
9.08520 14.32935 13.26523 4.327460 1.382537 -1.139774
7.57190 14.23410 9.61050 -3.137574 1.667343 -1.722159
10.64596 0.23937 13.46125 -4.028263 0.181491 0.020768
10.75568 15.37397 10.79432 1.588065 1.729865 3.092264
7.80064 16.73323 11.66727 0.793698 -3.542668 -1.246454
9.77136 12.43130 15.46935 -2.051956 2.120668 -3.013417
14.91433 2.59370 5.48875 3.794293 0.314695 -0.264172
13.57665 3.43922 0.49635 -3.137014 -0.808448 1.857476
16.95309 5.10958 5.28514 -3.628126 -0.016158 -0.960906
0.10724 2.79536 3.13997 -0.207327 3.903526 -0.024420
14.55297 4.96111 3.27859 -0.709984 -4.003248 -1.042047
14.97018 0.54257 8.06796 -0.809893 3.729163 -1.417437
13.04265 0.66262 10.66419 0.505804 -2.355820 -2.965465
14.62155 2.52284 13.26658 2.063645 1.717047 2.946420
13.77649 3.38846 9.23556 -2.177400 -1.823149 2.380641
14.32748 5.37110 14.80687 3.286746 0.844603 -1.162816
14.17183 5.35257 11.70631 -1.138278 -4.226530 1.342158
13.59772 0.74010 15.68655 1.437050 3.919742 0.045618
10.82601 2.62668 15.86134 0.698628 -3.229092 -1.179147
12.24278 6.00338 1.66340 4.153569 -0.868067 0.509555
16.88495 8.34265 5.74032 -4.030987 0.344090 -1.711326
14.02430 8.52105 2.48191 -3.257962 -2.541356 0.602689
16.58540 11.57298 5.45175 -3.712079 -0.985782 1.450396
16.25704 9.74127 3.09115 2.536662 1.883915 3.244765
13.95790 9.60702 5.33381 1.521106 -1.435771 -3.239309
10.73327 7.61703 8.16433 -0.465072 -3.547856 -3.676878
11.62408 5.77531 9.82059 3.129598 -2.678544 -0.016306
15.02314 8.54096 15.24385 4.068955 -1.122500 -1.504036
12.60515 9.01818 8.58980 -0.821362 0.881636 3.130088
16.92573 11.19891 15.34015 -3.833763 0.303440 -2.412039
0.84514 8.80240 13.65491 -2.191943 3.271938 -1.352742
15.21039 6.41616 0.51914 -2.727336 2.504943 -2.264277
14.83892 14.34103 5.32046 3.527148 -0.587440 0.613882
13.96640 15.20260 16.92066 -1.522695 -2.753493 1.279739
16.95586 0.05559 5.49098 -3.509338 0.030682 0.081187
0.48631 14.74026 3.40567 -0.416830 4.101378 -0.511745
15.00022 16.35861 2.83917 0.296110 -3.462257 1.012242
14.04589 11.93376 7.52334 0.574686 3.676427 0.092007
11.17296 13.54939 7.62098 0.740700 -3.935841 0.227895
11.95227 11.85586 10.15129 2.144731 -1.217250 -3.098473
16.20272 13.57903 13.32856 -1.778342 2.195942 2.833216
13.63402 14.61687 9.42210 -3.523821 -1.051247 1.189220
16.27182 16.78592 14.08614 -3.389742 0.455614 -0.998319
16.34870 15.64795 11.05656 1.874366 0.688959 3.569626
13.54015 15.32070 12.64042 2.479158 0.948431 -3.213271
14.17147 12.39036 15.48140 1.827928 3.639192 -0.009247
12.03082 14.28446 14.40017 -1.325714 -3.101438 2.023171
2.77932 4.86790 2.92167 -0.201276 -2.615227 0.365998
0.64885 12.32774 1.86323 0.541656 0.696510 -0.177035
5.25533 2.11841 15.97944 0.338816 -2.310452 -0.271329
6.02060 3.95269 7.17217 -2.847226 5.209327 -0.411944
0.60833 11.31113 11.92916 3.895777 0.240617 -0.650251
4.67314 13.55985 16.06586 -0.056864 -0.124724 0.073805
2.13650 15.33684 9.62190 -1.651256 5.243226 1.186131
8.74773 10.79899 4.57879 0.813438 -3.664947 1.010128
8.65314 2.41657 3.14786 -0.688880 -3.106697 -0.231059
7.56166 14.93283 6.49964 1.773155 -2.153022 0.793049
11.91101 0.96114 1.27502 1.255955 -0.023694 -0.591214
12.56065 6.83380 4.66129 -8.475396 5.187030 -2.921389
13.56248 7.36818 10.09447 0.862107 -1.107313 -0.658247
13.63938 9.58238 11.43098 -3.375226 0.959092 0.445610
2.01894 3.93495 15.49465 -0.707560 1.034146 0.214827
0.80857 8.56621 10.60760 0.896782 -0.116520 1.187329
8.30115 4.36720 7.21992 3.025421 -3.120825 -1.228193
6.30829 10.13964 16.65730 -2.597000 -3.462852 -1.213573
8.18225 16.17928 2.73219 -0.193151 -1.119913 -3.191154
7.96874 0.00107 4.90572 -1.119830 2.095419 1.831494
4.05968 7.05581 9.69715 -1.780835 -0.146124 -0.234308
1.30286 3.16666 11.80317 2.067295 -1.032081 -0.770062
7.42177 6.80424 13.34819 1.807350 0.266749 1.250935
4.86679 9.23877 5.08155 -1.454309 -0.147495 1.057394
2.03099 9.37085 1.27192 -1.697433 -1.656197 0.521237
15.50849 6.31330 7.96773 0.256380 -0.774587 0.473158
1.59241 7.89383 7.67018 -0.895277 -1.229615 -0.308570
1.01901 10.76896 8.69637 -0.647331 0.830141 -0.821223
2.84382 13.68826 9.03186 2.899498 -6.742974 -3.107022
7.43312 10.75331 2.64652 -1.684995 -1.425202 -2.901449
7.04477 11.96880 0.19063 2.445646 5.204806 2.027668
9.76766 12.84049 4.73466 4.305889 5.910802 0.689723
8.09511 15.12676 16.16760 1.393380 -0.931568 0.596183
15.14253 13.10801 2.19117 0.656723 0.626641 -1.001368
5.33023 9.80849 9.85122 -0.263522 1.048475 0.703958
7.00993 12.79179 13.81887 -0.792680 -2.090767 -0.246772
12.11914 14.73063 2.60921 -0.627293 2.192849 0.773362
11.72536 1.30416 7.69645 0.758761 0.096442 -1.264902
0.10082 4.74455 13.15734 -3.102721 1.631781 1.724814
14.17688 6.67779 4.84245 13.475033 -0.709219 1.477479
15.29986 10.50441 12.58023 -0.167878 0.830601 4.518238
12.78550 8.35722 16.47347 0.748207 0.585383 -0.012936
11.62320 12.89851 0.35533 0.230067 0.207057 0.533224
3.27931 5.43268 2.15160 0.583892 0.187884 -0.681583
1.69653 12.45775 2.11677 1.574208 -0.609724 -0.243719
4.61903 2.41086 16.83121 -0.020894 -0.190040 -0.002259
2.22320 5.59188 3.49954 -0.457341 0.265763 0.636821
0.25114 11.66583 1.10788 0.176777 -1.219750 -1.314497
5.57474 3.01616 15.46230 0.167969 0.308203 -0.274212
6.09810 8.98261 4.66366 0.557319 0.285238 -0.665926
2.27888 10.09779 0.17806 -0.256731 0.873335 -0.091963
15.01622 7.46359 8.51986 0.534928 0.122024 -0.898525
2.43896 8.88596 7.40592 0.884983 -0.117373 0.065673
2.01864 10.46725 9.57484 0.272806 1.016738 -0.577870
3.98147 12.97498 9.13875 0.926643 -1.555401 -0.649777
6.92704 11.99748 2.87867 -0.458625 -0.336197 0.062923
7.27687 12.53901 1.35041 1.158047 2.630599 0.490812
8.51083 13.23607 4.53505 -0.305111 -0.039219 0.333962
6.98901 15.70312 15.68635 -0.364661 -0.804623 -0.440596
14.43457 12.31349 2.95916 -1.240494 -0.080664 0.640265
5.89493 10.04063 8.65489 0.889980 -0.133719 0.016463
6.88563 13.93808 13.15803 0.292487 0.746052 0.358673
11.94520 13.48750 3.05200 0.648445 -0.442755 -0.041424
10.64641 1.04267 8.43268 -0.026221 -0.112425 0.920705
0.34367 5.84202 12.43173 -0.555756 0.403723 -0.235924
13.53019 5.52693 5.11166 3.794029 -2.575039 2.020178
16.00485 10.25936 11.49961 0.630675 -0.616144 -0.008233
11.49248 8.11128 16.36335 -0.947902 -0.683042 0.590332
11.72817 11.56441 0.28103 0.399757 -0.351791 -0.755373
6.97513 4.06419 6.73577 -2.088020 0.298823 -0.724450
6.05134 3.78175 8.24518 1.022348 2.328973 0.838101
5.55024 3.09846 6.66848 -0.013602 1.979305 -2.607981
16.96244 11.45447 12.73840 -0.154843 1.064934 1.062003
1.38640 12.07407 11.97571 0.425975 0.337805 -0.075459
0.07443 11.41582 11.00727 -0.218165 0.426114 -0.744058
5.73519 13.51210 15.74928 -0.948426 0.275332 0.041941
4.30666 14.59834 16.02337 -0.093025 -0.167123 -0.132830
4.61077 13.21552 0.10734 -0.077999 0.066754 -0.010493
1.48446 14.58690 9.19222 -2.545248 1.303185 0.531351
2.51482 16.00464 8.83529 0.012458 0.247753 0.021221
2.98325 14.88006 10.14041 0.195195 1.965971 2.107365
7.85600 10.27999 4.26776 -0.237035 -1.153082 1.333059
8.48031 11.47553 5.34675 -1.239915 -0.634300 1.025083
9.16515 11.39088 3.74751 -0.368642 -1.603640 -0.077900
9.56583 2.39801 3.75333 -0.044516 -0.802279 -0.989320
8.81361 1.86128 2.21421 0.734833 -0.017618 0.647505
8.40826 3.45808 2.98509 0.839730 0.104971 0.114291
6.93114 15.50939 7.13588 -1.433228 0.659703 1.425693
7.35015 14.08283 5.84101 -0.478384 -0.722083 0.020170
6.96128 15.45432 5.74683 -0.394958 0.430595 -0.508128
12.61146 1.13182 2.11615 -0.214040 -0.050016 -0.258906
10.92930 1.29536 1.52682 -0.878063 0.305926 0.320793
11.90014 16.89900 1.02455 -0.083996 -0.212576 -0.151246
13.04382 6.08636 3.98880 -3.680496 -0.238732 -2.371971
12.92025 6.74632 5.70221 -3.395767 0.739746 1.759722
11.47451 6.69320 4.66961 -0.953703 -0.594422 0.204107
14.08233 8.28841 9.96110 0.701071 0.110062 -0.650156
12.92744 7.42987 10.97676 -0.495104 -0.482309 -0.382869
14.25252 6.55805 10.20606 0.594534 -0.641594 0.339192
13.42331 10.09364 12.40568 -1.132821 -0.479045 -1.180062
13.79771 8.54981 11.61654 0.253302 -0.213651 0.976817
14.52325 9.99541 10.99868 -0.567260 0.081140 -1.720183
2.25385 4.20721 14.45998 -0.532863 -0.278739 0.377359
2.89866 3.58148 16.01303 0.065779 -0.045448 0.063429
1.25954 3.17592 15.51364 -0.857474 -0.146222 -0.177417
1.36150 7.62256 10.56035 -0.298892 -0.158512 0.185994
16.74123 8.36453 10.69263 -0.276394 -0.153589 0.021682
1.01440 9.08063 9.66120 -0.385455 -0.811938 0.505375
7.87601 5.14349 6.52672 -0.564061 -1.642243 -3.634821
7.70812 4.29384 8.14765 -0.499676 -2.992291 1.001858
9.40557 4.56128 7.41240 2.116826 -3.304650 -1.486668
5.67347 11.04681 16.41999 -0.226060 -2.265350 -0.543545
7.35627 10.35147 16.45660 0.253514 -1.685624 -0.653759
5.96338 9.31803 16.04203 -0.254137 -0.602490 -0.466897
8.72357 15.96994 1.80746 -0.018696 -0.253777 -0.451212
8.66102 0.01604 3.21457 0.269579 -0.211581 -1.041534
8.23021 15.30941 3.37648 0.462256 -0.425759 -0.235581
9.02027 16.92300 4.68970 0.538466 -0.256916 0.722455
7.42075 16.14592 4.49704 0.086562 0.610681 0.692492
7.82255 0.05704 5.97439 0.128317 0.246086 0.390513
4.82911 6.31692 9.81534 0.010155 -0.350763 0.410203
4.46162 7.90212 9.14384 -0.341435 -0.144011 0.117239
3.67745 7.35249 10.67982 0.054467 0.134353 0.042212
1.42669 2.09113 11.66057 0.360685 0.106371 -0.089130
1.59243 3.37655 12.84715 0.287992 -0.480291 -0.681716
0.27017 3.44274 11.62258 0.184430 -0.588837 -0.635041
6.56198 6.89864 14.03037 0.670447 -0.030596 -0.431126
7.42153 7.54786 12.53802 0.902960 -0.698444 0.592292
7.42865 5.84921 12.89055 0.153982 -1.063349 -0.271072
-----------------------------------------------------------------------------------
total drift: 0.039521 0.024707 -0.062341
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.5686585829 eV
energy without entropy= -1800.5165464767 energy(sigma->0) = -1800.55128788
d Force = 0.4111157E-01[ 0.411E-01, 0.412E-01] d Energy = 0.4104406E-01 0.675E-04
d Force =-0.3481362E-01[-0.349E-01,-0.347E-01] d Ewald =-0.3481405E-01 0.432E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.41E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 117 -------------------------------------------
--------------------------------------------
Iteration 117( 1) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 117( 2) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 117( 3) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 117( 4) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 117( 5) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 117( 6) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 117( 7) number of electron 1312.0000234 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.0491086 -504.5890442 -540.3877856 -5.5370932 -3.6916176 38.8343317
in kB -172.8541961 -164.5514202 -176.2257398 -1.8057002 -1.2038726 12.6642552
external PRESSURE = -171.2104520 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.22 kB
total pressure = -167.99 kB
Total+kin. -169.539 -161.293 -173.133 -2.107 -0.951 12.676
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12424 1.34110 16.78498 0.186244 -0.676858 0.033276
4.13745 1.63334 6.54886 -2.248178 -0.935659 -1.446683
1.37915 3.74773 1.97390 -1.202497 -0.291644 -0.721195
4.15841 4.05765 4.13649 0.858913 0.482169 1.271375
1.77550 1.76781 8.61668 -0.010039 0.956960 0.074417
4.09006 1.03174 14.66362 -0.957548 -0.754115 -1.350830
2.40364 4.13021 10.64683 0.732012 0.891362 -1.590195
4.57885 3.98424 13.03364 0.271869 -0.075539 -0.434268
1.39631 5.47980 16.38637 -1.162511 1.109907 0.742577
4.99612 5.44533 6.84411 -2.457903 1.367760 -1.074153
0.97914 10.59797 2.66090 -0.656498 -0.134253 2.206485
3.99455 10.73365 3.83844 -1.137900 1.021851 -1.792918
2.63101 6.34726 8.69338 0.754569 -2.345120 -0.133371
3.99854 6.59623 15.27496 -0.755712 0.369683 0.530182
1.39908 9.61925 12.04509 1.134096 -0.678961 1.722018
4.21291 9.19373 13.33981 -0.230064 0.328383 -0.578998
1.24284 13.26346 0.27403 -0.175540 1.170488 -0.987319
4.00925 13.25895 5.88309 -1.366130 -0.481290 -0.231052
1.52663 15.85459 2.12604 -0.328093 0.231034 -0.121809
4.10396 16.17419 4.30079 -0.340635 0.055936 -0.376669
1.48805 12.63325 7.77586 -0.663198 -0.311897 -3.309642
3.63146 12.44673 15.00139 -1.529767 -0.791514 -1.349174
1.20530 16.34071 10.87237 -2.728636 2.450949 2.572563
3.83560 15.29505 12.83360 -0.674526 -0.109477 0.261972
6.87857 1.21229 16.74695 0.827803 -0.846319 0.199637
8.16561 2.78638 6.40703 1.712707 -4.919744 -1.576592
7.01193 3.81224 2.00430 -0.717094 0.367965 -1.065859
10.05842 4.15638 4.24759 0.564719 -0.116932 -0.426769
6.64999 1.48743 8.77345 0.992393 -1.241403 1.389246
9.64336 1.55942 14.56470 0.085687 0.133790 -0.401331
7.18993 3.98491 11.03409 0.127282 -0.616888 0.461463
9.97738 4.17278 12.52884 0.309941 0.334618 0.181514
6.73052 6.66262 0.02243 0.720141 -0.251462 0.590662
9.77667 6.67370 6.79568 1.940424 2.958441 -0.274810
6.05855 9.64996 1.45589 -2.232114 -1.606615 0.394837
10.02219 9.58434 5.20735 0.966779 -0.441720 0.527925
7.09494 6.38529 8.92563 -1.899897 1.635375 1.467690
8.98968 7.03120 14.35599 2.004445 -0.046577 0.725784
6.78086 9.00753 11.19307 2.200165 0.089857 0.589471
9.73999 10.00110 12.45622 0.158278 -0.304070 -0.556969
8.04820 13.04901 15.66710 2.385545 0.954224 -0.778820
10.01617 12.21552 6.76249 0.479222 -0.223962 2.931323
6.37873 16.55793 2.34530 -1.608144 0.378520 -1.301467
7.28068 1.58550 4.11675 -1.998717 0.065385 0.065806
7.09553 13.61522 7.76517 0.346289 -1.839092 1.859188
10.46417 13.17081 13.94046 0.131637 -0.216623 0.218152
6.57768 15.69388 10.38949 0.710653 -0.881189 -0.519924
9.59418 15.92106 12.30622 0.403435 -0.355003 0.005150
12.48518 1.94905 16.78259 0.819587 1.015564 -1.356907
16.02435 1.43851 6.61745 0.302717 -0.081578 0.287281
12.97312 4.37024 2.17238 -0.666691 -0.477562 -1.639996
15.86361 3.83979 4.27301 1.263937 -0.258687 0.297689
13.43825 1.47189 8.95105 1.397964 0.184313 2.368686
15.24575 1.38181 14.76146 -0.687113 -0.566590 0.053871
12.79702 4.42274 10.67426 -0.629204 0.455705 -0.233776
14.98668 4.45787 13.25769 -2.409140 0.698717 0.196404
13.58844 7.26129 1.11504 0.680747 -0.907853 1.188838
15.95518 6.64830 5.90687 4.233360 0.596198 0.224429
12.95600 8.57788 4.05708 0.120529 4.264319 -2.329387
15.87370 9.80373 4.92803 0.648665 -0.338801 -0.948779
12.47132 7.05379 8.59796 -4.070716 2.334849 2.411387
15.51108 6.68293 15.65337 -0.388201 -0.353633 0.174793
12.18867 9.87502 10.27037 -2.339850 0.373974 -2.889898
16.31264 9.70940 14.27070 2.220517 -1.328817 2.311813
13.00913 13.74249 15.99185 1.323731 0.145486 -1.260748
15.55915 12.87096 6.47660 0.192822 0.616658 -0.066186
14.10032 14.92522 1.84222 0.319603 0.834876 -0.617626
16.05183 15.64073 4.31539 0.046951 -0.258186 -1.085293
12.71409 12.95803 8.67248 -0.737880 0.014342 0.396345
15.96144 12.85888 15.13248 0.219785 -0.355557 0.237818
12.74244 15.72423 10.85441 0.383938 0.533285 0.235859
15.55639 15.38893 12.82140 0.340019 -0.087896 -0.984826
0.33744 16.97270 1.02414 3.872941 0.442432 -0.142361
3.19369 2.99947 5.51053 3.799332 -1.102347 -0.590967
2.26343 2.50886 0.79821 -4.050489 -0.372827 0.846828
4.97406 5.58000 4.98527 -1.460725 -2.698805 2.002103
5.56434 2.98223 3.19452 -1.218345 7.157255 -0.495458
2.81735 0.57643 7.54414 0.191521 4.124025 0.347587
0.40349 2.59934 7.47429 0.046068 -3.898560 0.566241
0.91913 1.10256 10.22143 2.055096 -2.515041 -2.776733
3.98515 2.09300 12.97822 1.339031 1.945838 3.166455
3.04288 3.05537 9.23565 -3.841540 -0.947251 1.405231
4.06593 4.68557 14.77916 3.084935 3.337727 -3.357992
6.49591 4.10847 12.84516 -2.872832 -0.745411 -3.223530
3.80702 4.98167 11.62615 -0.751954 -3.923199 1.412394
2.18880 0.49762 15.28731 1.353867 2.520085 1.927849
16.53820 2.37344 15.99167 0.200288 -3.973126 -0.843756
0.42138 4.96777 0.90885 3.894591 -1.195696 -0.707473
4.81970 12.47014 4.30268 -3.014561 -1.146187 2.257632
4.24866 10.17169 1.98829 3.642116 0.765736 2.685535
2.09123 10.81431 4.20881 1.890873 -0.926708 -3.848967
3.25122 5.10825 7.45288 2.524252 3.288217 0.846203
1.46339 5.48633 9.85625 3.727576 -1.041449 -0.728509
3.09929 7.77954 14.06661 4.666499 0.000700 1.154548
4.72193 10.71115 14.65475 -3.482124 -0.056964 -2.350266
5.83933 8.26387 12.69825 -3.364826 4.761554 -1.949551
3.28449 9.88928 11.90728 -1.490849 -2.118018 3.575539
2.91027 6.55272 16.80203 -0.202784 -1.693821 -3.836837
0.31285 6.41688 15.16077 -1.776908 -0.545003 4.524484
3.33735 15.05655 5.60990 3.126428 -1.125259 -2.313188
2.44928 14.65140 0.89816 -3.910973 -0.213067 1.292071
5.14076 0.53701 5.29147 -4.357377 -0.989557 1.269305
5.27938 15.27950 3.15197 -0.461563 3.838416 1.076064
2.75344 0.01613 3.15702 0.381653 -3.859403 0.284251
2.36170 12.28221 6.13206 1.986727 2.992825 2.785392
16.84095 13.64865 7.62881 1.053036 -3.319643 -1.828824
3.09624 13.44936 13.37565 2.176325 1.408636 1.666199
4.92227 16.27926 14.17726 -3.723111 1.314322 -1.786358
4.86066 14.87212 11.14052 0.981780 2.171254 1.777603
2.21460 16.42404 12.54110 1.347969 -2.323593 -2.565375
2.05591 11.95411 16.04131 2.222283 3.627561 0.390502
16.70379 14.03972 16.42640 1.616409 -3.939890 -1.221450
6.17164 16.63065 0.52179 1.179056 3.161700 1.977078
9.56494 2.59743 5.26027 -0.734843 2.930355 4.315344
7.90440 2.31264 1.09657 -5.080149 0.388418 -4.252115
10.91035 5.49888 5.57956 -3.839283 -0.980669 0.429764
11.54422 3.33328 3.09667 0.819012 3.602714 0.252080
8.43340 4.95505 3.12228 0.243461 0.163537 0.278588
8.18431 1.43396 7.69187 -3.163418 2.426902 0.077818
5.29546 2.54683 7.90827 -2.120442 -10.109595 3.046041
5.98290 16.76249 8.91011 2.388245 1.362576 2.493426
8.83107 2.86932 13.42717 4.033935 -0.027773 0.460040
7.18055 2.09287 10.55977 -1.153256 2.861955 -2.604370
10.41320 5.74991 13.71940 -2.983943 -0.743898 -1.077730
11.67123 3.31781 11.87509 -1.212830 3.758039 -0.896536
8.97399 4.70784 11.01847 -2.117041 -2.597396 2.872450
8.15523 0.52057 15.38289 0.558487 3.918754 0.882538
6.13622 4.84108 0.50511 2.489556 2.210652 1.329314
8.95757 7.96529 5.66829 3.759516 0.320284 1.371794
6.46190 7.75676 1.65145 -0.214448 1.216683 -3.389901
10.80268 10.47192 6.67363 -2.676475 1.672138 -2.202770
11.26659 9.37709 3.69045 1.123989 -1.132541 3.829335
8.48109 5.58415 7.81672 1.721468 14.948828 7.544820
5.79229 7.00823 7.72063 1.604764 -3.618960 0.041057
6.14309 4.99858 9.86985 4.221848 -0.076778 1.199597
9.69461 8.95077 14.20947 -0.924469 -1.380780 -2.561343
7.89425 7.69919 10.21355 -3.543213 -0.180525 -0.673948
10.89022 11.70083 12.64679 -2.833858 -0.312936 2.351833
10.59908 9.00790 11.05317 0.992583 3.908804 1.718324
7.91882 10.46400 11.86205 1.477181 -3.940368 -0.076016
8.62845 6.65613 16.33972 -2.947987 0.824936 -1.842592
5.69607 7.35954 15.60779 -2.102661 -3.076165 2.245449
6.71127 2.66741 5.42866 4.244655 -2.624567 -1.755731
5.95617 1.15393 3.01024 3.030687 -6.319568 -0.736912
8.21706 12.02341 7.52023 1.081839 3.284881 -0.796394
5.12496 13.11498 7.61307 1.550884 0.600984 -2.603402
9.08521 14.32944 13.26523 4.326458 1.383188 -1.140785
7.57190 14.23407 9.61059 -3.137597 1.667760 -1.722522
10.64595 0.23939 13.46122 -4.028421 0.181682 0.020715
10.75569 15.37391 10.79442 1.588151 1.730167 3.091519
7.80062 16.73319 11.66727 0.793344 -3.542386 -1.246997
9.77129 12.43134 15.46929 -2.051718 2.120467 -3.012549
14.91440 2.59367 5.48873 3.794359 0.315158 -0.264116
13.57662 3.43917 0.49631 -3.136497 -0.807020 1.857514
16.95308 5.10954 5.28517 -3.628541 -0.016235 -0.961205
0.10733 2.79532 3.14004 -0.207575 3.903736 -0.025318
14.55297 4.96102 3.27856 -0.709956 -4.002969 -1.041630
14.97017 0.54252 8.06790 -0.809773 3.729635 -1.416986
13.04264 0.66259 10.66416 0.505978 -2.356029 -2.965440
14.62157 2.52287 13.26669 2.063520 1.716865 2.945689
13.77642 3.38850 9.23548 -2.176802 -1.823235 2.381064
14.32754 5.37110 14.80691 3.286058 0.844575 -1.162972
14.17186 5.35259 11.70630 -1.138372 -4.226838 1.342582
13.59764 0.74019 15.68655 1.438059 3.919456 0.044825
10.82603 2.62666 15.86139 0.698165 -3.228322 -1.179836
12.24277 6.00340 1.66344 4.153480 -0.868426 0.509228
16.88492 8.34260 5.74033 -4.030849 0.344511 -1.711327
14.02425 8.52114 2.48195 -3.257374 -2.542117 0.602386
16.58534 11.57305 5.45174 -3.711991 -0.986735 1.450922
16.25701 9.74128 3.09120 2.537220 1.883591 3.245147
13.95793 9.60696 5.33383 1.521141 -1.435687 -3.239418
10.73323 7.61701 8.16434 -0.464152 -3.547823 -3.677118
11.62409 5.77526 9.82059 3.129680 -2.678115 -0.016425
15.02320 8.54098 15.24386 4.068720 -1.122937 -1.504121
12.60515 9.01819 8.58979 -0.821262 0.881241 3.130297
16.92569 11.19893 15.34016 -3.832964 0.302752 -2.412367
0.84516 8.80240 13.65488 -2.192022 3.271510 -1.352530
15.21033 6.41617 0.51908 -2.726446 2.504588 -2.263318
14.83894 14.34099 5.32046 3.527664 -0.587875 0.614585
13.96638 15.20257 16.92077 -1.521280 -2.752655 1.278388
16.95585 0.05560 5.49098 -3.508661 0.031044 0.081847
0.48630 14.74033 3.40571 -0.415653 4.100957 -0.512266
15.00025 16.35853 2.83913 0.297703 -3.461284 1.013972
14.04584 11.93381 7.52336 0.574485 3.676134 0.092663
11.17296 13.54936 7.62096 0.740300 -3.936269 0.228533
11.95235 11.85590 10.15133 2.144514 -1.217214 -3.099030
16.20272 13.57908 13.32860 -1.778347 2.196583 2.832421
13.63396 14.61685 9.42206 -3.524022 -1.051432 1.189509
16.27176 16.78594 14.08607 -3.389513 0.455827 -0.998154
16.34868 15.64802 11.05655 1.874524 0.688693 3.570155
13.54015 15.32076 12.64036 2.478943 0.948039 -3.213379
14.17146 12.39038 15.48142 1.829835 3.638313 -0.010418
12.03079 14.28445 14.40018 -1.326792 -3.101109 2.020782
2.77938 4.86787 2.92169 -0.202727 -2.616045 0.365012
0.64896 12.32777 1.86324 0.541141 0.694998 -0.177819
5.25535 2.11837 15.97945 0.335870 -2.309941 -0.268170
6.02062 3.95286 7.17212 -2.851800 5.203750 -0.411647
0.60841 11.31115 11.92916 3.904366 0.239971 -0.655890
4.67309 13.55984 16.06577 -0.053394 -0.120687 0.076649
2.13648 15.33692 9.62192 -1.645593 5.242170 1.185313
8.74777 10.79891 4.57883 0.817091 -3.666231 1.002006
8.65318 2.41650 3.14779 -0.686589 -3.106824 -0.230871
7.56168 14.93279 6.49962 1.772632 -2.155742 0.786062
11.91105 0.96115 1.27500 1.263831 -0.024527 -0.591341
12.56050 6.83375 4.66124 -8.465793 5.180841 -2.917118
13.56250 7.36816 10.09453 0.853945 -1.109827 -0.657448
13.63937 9.58235 11.43096 -3.382939 0.966990 0.451632
2.01894 3.93493 15.49458 -0.708034 1.038337 0.215071
0.80852 8.56622 10.60764 0.897993 -0.118486 1.184051
8.30122 4.36718 7.21992 3.030256 -3.109187 -1.225068
6.30831 10.13956 16.65729 -2.601230 -3.456073 -1.212934
8.18225 16.17935 2.73218 -0.194132 -1.121704 -3.193898
7.96874 0.00095 4.90580 -1.124532 2.097232 1.827657
4.05972 7.05577 9.69720 -1.784994 -0.143401 -0.235115
1.30295 3.16671 11.80310 2.068873 -1.035008 -0.765729
7.42170 6.80417 13.34822 1.806951 0.276157 1.253630
4.86685 9.23878 5.08150 -1.457052 -0.146673 1.058567
2.03102 9.37081 1.27200 -1.697825 -1.654943 0.520409
15.50847 6.31326 7.96774 0.253835 -0.769420 0.474915
1.59241 7.89383 7.67017 -0.895470 -1.230029 -0.308267
1.01899 10.76895 8.69634 -0.642999 0.829803 -0.817697
2.84389 13.68824 9.03184 2.901008 -6.739558 -3.103656
7.43313 10.75333 2.64652 -1.686460 -1.420659 -2.899536
7.04477 11.96883 0.19061 2.442186 5.200113 2.024406
9.76768 12.84049 4.73469 4.305443 5.909079 0.691277
8.09510 15.12680 16.16760 1.392719 -0.931830 0.596035
15.14250 13.10801 2.19109 0.661651 0.628638 -1.005294
5.33018 9.80848 9.85124 -0.262723 1.048354 0.702642
7.00998 12.79177 13.81891 -0.792482 -2.093353 -0.246105
12.11911 14.73065 2.60918 -0.626037 2.196179 0.773419
11.72536 1.30421 7.69644 0.758929 0.097020 -1.264565
0.10081 4.74460 13.15737 -3.102395 1.630531 1.723845
14.17694 6.67777 4.84247 13.464156 -0.709708 1.477147
15.29992 10.50442 12.58025 -0.170153 0.831300 4.523311
12.78551 8.35718 16.47348 0.751564 0.585626 -0.012171
11.62324 12.89853 0.35531 0.230935 0.207387 0.533452
3.27904 5.43285 2.15160 0.585158 0.187861 -0.682311
1.69671 12.45770 2.11663 1.574557 -0.610159 -0.243580
4.61903 2.41073 16.83140 -0.018813 -0.190622 -0.005590
2.22314 5.59178 3.49947 -0.458106 0.266219 0.638248
0.25165 11.66557 1.10786 0.177218 -1.219109 -1.314538
5.57466 3.01610 15.46227 0.168044 0.308846 -0.274064
6.09800 8.98261 4.66351 0.560279 0.284628 -0.667053
2.27867 10.09794 0.17818 -0.256670 0.872483 -0.091653
15.01628 7.46385 8.51996 0.536830 0.117234 -0.900584
2.43900 8.88590 7.40597 0.885268 -0.116691 0.065500
2.01897 10.46740 9.57481 0.268480 1.017009 -0.580915
3.98160 12.97475 9.13857 0.923235 -1.553321 -0.649945
6.92699 11.99774 2.87856 -0.456687 -0.340423 0.062121
7.27686 12.53913 1.35021 1.158431 2.631421 0.493371
8.51088 13.23602 4.53501 -0.306295 -0.038959 0.334152
6.98888 15.70286 15.68632 -0.365004 -0.803931 -0.440528
14.43477 12.31349 2.95897 -1.243608 -0.083755 0.643437
5.89486 10.04066 8.65484 0.889362 -0.133960 0.017697
6.88527 13.93784 13.15792 0.292284 0.748456 0.357756
11.94525 13.48753 3.05192 0.648365 -0.444490 -0.041461
10.64647 1.04235 8.43259 -0.026573 -0.112703 0.921133
0.34336 5.84209 12.43170 -0.555534 0.403665 -0.235871
13.53045 5.52682 5.11194 3.791760 -2.568967 2.018206
16.00487 10.25943 11.49985 0.633159 -0.617428 -0.012909
11.49268 8.11101 16.36321 -0.951432 -0.683901 0.589994
11.72842 11.56445 0.28089 0.399742 -0.352247 -0.755832
6.97493 4.06412 6.73549 -2.083125 0.300454 -0.724392
6.05103 3.78204 8.24516 1.021754 2.327125 0.836703
5.55026 3.09871 6.66817 -0.014166 1.980379 -2.603350
16.96302 11.45469 12.73835 -0.163231 1.065821 1.071637
1.38655 12.07404 11.97559 0.426307 0.336883 -0.076045
0.07441 11.41602 11.00748 -0.220121 0.426176 -0.747475
5.73532 13.51218 15.74929 -0.952791 0.275764 0.042549
4.30650 14.59844 16.02363 -0.091489 -0.170947 -0.133320
4.61079 13.21535 0.10727 -0.077957 0.067139 -0.011961
1.48442 14.58707 9.19221 -2.544523 1.301554 0.530483
2.51492 16.00486 8.83536 0.011094 0.245410 0.023039
2.98329 14.88048 10.14080 0.192629 1.963543 2.102563
7.85598 10.28003 4.26802 -0.239116 -1.154321 1.330229
8.48029 11.47532 5.34652 -1.241330 -0.627198 1.032984
9.16521 11.39097 3.74760 -0.369244 -1.605372 -0.077547
9.56586 2.39787 3.75339 -0.045626 -0.803443 -0.989605
8.81366 1.86100 2.21416 0.734201 -0.014502 0.649812
8.40866 3.45819 2.98543 0.836601 0.104504 0.111030
6.93119 15.50927 7.13578 -1.435622 0.661753 1.428281
7.35017 14.08257 5.84110 -0.477783 -0.719086 0.021827
6.96120 15.45433 5.74672 -0.392565 0.427869 -0.505500
12.61167 1.13181 2.11618 -0.217177 -0.050625 -0.262127
10.92950 1.29553 1.52660 -0.883075 0.307203 0.322979
11.90015 16.89898 1.02450 -0.084134 -0.211409 -0.150711
13.04365 6.08613 3.98856 -3.679259 -0.234271 -2.364401
12.91989 6.74658 5.70242 -3.393899 0.738685 1.750848
11.47428 6.69316 4.66977 -0.951135 -0.593694 0.202467
14.08224 8.28821 9.96114 0.704793 0.117075 -0.650864
12.92729 7.42987 10.97672 -0.494512 -0.481572 -0.383047
14.25232 6.55804 10.20619 0.597853 -0.645075 0.339215
13.42304 10.09371 12.40580 -1.129965 -0.481524 -1.185981
13.79797 8.55007 11.61671 0.253313 -0.221858 0.977160
14.52302 9.99540 10.99867 -0.561531 0.084708 -1.721478
2.25375 4.20737 14.45993 -0.532130 -0.279178 0.377463
2.89853 3.58159 16.01311 0.068302 -0.046537 0.063570
1.25960 3.17596 15.51358 -0.859685 -0.148509 -0.177477
1.36160 7.62261 10.55997 -0.300006 -0.157622 0.188006
16.74120 8.36440 10.69252 -0.276040 -0.153485 0.021734
1.01447 9.08051 9.66116 -0.386194 -0.810433 0.506005
7.87576 5.14336 6.52626 -0.558468 -1.644967 -3.625331
7.70797 4.29321 8.14767 -0.493446 -2.986024 0.997064
9.40617 4.56108 7.41211 2.102730 -3.301022 -1.486387
5.67306 11.04673 16.41972 -0.219558 -2.269441 -0.540554
7.35626 10.35136 16.45637 0.252990 -1.684723 -0.653425
5.96325 9.31783 16.04230 -0.253681 -0.602699 -0.467719
8.72364 15.97000 1.80747 -0.019643 -0.253959 -0.450573
8.66122 0.01594 3.21442 0.269929 -0.208731 -1.038433
8.23018 15.30947 3.37639 0.462460 -0.426852 -0.234613
9.02019 16.92293 4.68995 0.541193 -0.257775 0.720648
7.42059 16.14592 4.49702 0.087752 0.611400 0.692787
7.82243 0.05702 5.97436 0.127776 0.245993 0.393198
4.82909 6.31700 9.81538 0.013214 -0.354177 0.410670
4.46158 7.90192 9.14360 -0.341242 -0.142905 0.118588
3.67736 7.35237 10.67987 0.055388 0.135098 0.041062
1.42665 2.09110 11.66073 0.360478 0.107503 -0.090458
1.59284 3.37630 12.84715 0.285479 -0.478451 -0.683583
0.27034 3.44286 11.62254 0.182874 -0.588430 -0.634341
6.56201 6.89867 14.03061 0.671306 -0.029857 -0.434181
7.42193 7.54754 12.53771 0.900524 -0.698130 0.594440
7.42857 5.84936 12.89066 0.153800 -1.072205 -0.273941
-----------------------------------------------------------------------------------
total drift: 0.033930 0.026805 -0.061281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.6101009524 eV
energy without entropy= -1800.5585713180 energy(sigma->0) = -1800.59292441
d Force = 0.4143907E-01[ 0.414E-01, 0.415E-01] d Energy = 0.4144237E-01-0.330E-05
d Force =-0.3421707E-01[-0.343E-01,-0.341E-01] d Ewald =-0.3421753E-01 0.453E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.41E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 118 -------------------------------------------
--------------------------------------------
Iteration 118( 1) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 118( 2) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 118( 3) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 118( 4) number of electron 1312.0000234 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.0762201 -504.6034307 -540.4622463 -5.5410804 -3.6813875 38.8197320
in kB -172.8630375 -164.5561118 -176.2500221 -1.8070005 -1.2005364 12.6594941
external PRESSURE = -171.2230571 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.23 kB
total pressure = -167.99 kB
Total+kin. -169.540 -161.285 -173.151 -2.110 -0.946 12.673
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12426 1.34103 16.78500 0.185877 -0.675782 0.033056
4.13742 1.63334 6.54888 -2.246186 -0.934476 -1.445222
1.37911 3.74770 1.97390 -1.201996 -0.291694 -0.720659
4.15839 4.05766 4.13646 0.860129 0.481983 1.271750
1.77550 1.76781 8.61673 -0.010763 0.956599 0.074677
4.09001 1.03173 14.66363 -0.957149 -0.754066 -1.350617
2.40365 4.13016 10.64682 0.733297 0.893749 -1.591896
4.57878 3.98425 13.03359 0.272344 -0.075153 -0.433798
1.39632 5.47979 16.38641 -1.162327 1.108805 0.741602
4.99614 5.44530 6.84408 -2.458925 1.369625 -1.074467
0.97913 10.59799 2.66089 -0.656437 -0.133874 2.207471
3.99457 10.73367 3.83845 -1.138633 1.021746 -1.793474
2.63103 6.34731 8.69339 0.754448 -2.346693 -0.133227
3.99855 6.59626 15.27496 -0.755986 0.368460 0.529556
1.39903 9.61922 12.04505 1.135306 -0.678895 1.722652
4.21292 9.19370 13.33984 -0.230427 0.328553 -0.580579
1.24281 13.26344 0.27401 -0.175591 1.170605 -0.987224
4.00928 13.25894 5.88307 -1.366744 -0.481490 -0.230349
1.52660 15.85459 2.12601 -0.327668 0.230899 -0.121588
4.10389 16.17417 4.30079 -0.340331 0.056276 -0.376834
1.48807 12.63325 7.77581 -0.660963 -0.311505 -3.307466
3.63151 12.44676 15.00140 -1.531067 -0.792690 -1.350348
1.20532 16.34070 10.87237 -2.729119 2.451886 2.570303
3.83554 15.29511 12.83363 -0.674257 -0.109729 0.261617
6.87852 1.21230 16.74697 0.828561 -0.846488 0.199082
8.16561 2.78635 6.40699 1.713445 -4.918694 -1.574333
7.01194 3.81221 2.00428 -0.715318 0.367157 -1.064736
10.05838 4.15638 4.24757 0.564879 -0.117107 -0.427029
6.64994 1.48742 8.77349 0.991572 -1.239695 1.387396
9.64333 1.55946 14.56470 0.085233 0.133325 -0.401019
7.18992 3.98492 11.03410 0.127077 -0.617173 0.461564
9.97742 4.17278 12.52883 0.309717 0.334943 0.181683
6.73052 6.66262 0.02244 0.720321 -0.251591 0.590799
9.77667 6.67374 6.79567 1.937730 2.957097 -0.272732
6.05853 9.64994 1.45593 -2.229278 -1.604797 0.393879
10.02217 9.58434 5.20740 0.966636 -0.440641 0.526453
7.09494 6.38530 8.92570 -1.899167 1.633161 1.465405
8.98963 7.03119 14.35602 2.005100 -0.046871 0.726189
6.78086 9.00752 11.19306 2.199117 0.090319 0.590084
9.74002 10.00106 12.45617 0.157702 -0.304180 -0.556593
8.04820 13.04901 15.66715 2.383896 0.955844 -0.777638
10.01617 12.21554 6.76258 0.478602 -0.224061 2.928244
6.37870 16.55793 2.34530 -1.607541 0.379196 -1.301824
7.28069 1.58553 4.11676 -1.998678 0.063819 0.065311
7.09550 13.61515 7.76519 0.346066 -1.838360 1.858391
10.46420 13.17085 13.94040 0.130679 -0.216940 0.218406
6.57771 15.69392 10.38948 0.710885 -0.881379 -0.519135
9.59416 15.92103 12.30625 0.403870 -0.354547 0.005021
12.48517 1.94905 16.78256 0.820251 1.015764 -1.357286
16.02439 1.43849 6.61742 0.302564 -0.081640 0.287545
12.97309 4.37022 2.17236 -0.666887 -0.476695 -1.639935
15.86360 3.83978 4.27304 1.262843 -0.260508 0.296465
13.43827 1.47187 8.95101 1.397626 0.184224 2.368660
15.24575 1.38180 14.76142 -0.687198 -0.565693 0.053738
12.79701 4.42279 10.67425 -0.629822 0.455673 -0.234364
14.98667 4.45785 13.25770 -2.411963 0.697644 0.196731
13.58849 7.26131 1.11506 0.680083 -0.907948 1.188758
15.95521 6.64835 5.90690 4.238151 0.600385 0.233448
12.95602 8.57791 4.05714 0.115403 4.269092 -2.335043
15.87374 9.80369 4.92805 0.647951 -0.337941 -0.949551
12.47125 7.05383 8.59795 -4.067009 2.333201 2.408180
15.51110 6.68294 15.65334 -0.389134 -0.353324 0.175654
12.18867 9.87503 10.27035 -2.340673 0.374420 -2.889848
16.31269 9.70939 14.27068 2.220514 -1.330269 2.313162
13.00914 13.74248 15.99183 1.323857 0.145758 -1.260626
15.55916 12.87093 6.47659 0.193184 0.616924 -0.065668
14.10035 14.92521 1.84219 0.319541 0.834912 -0.617311
16.05185 15.64072 4.31544 0.047345 -0.258507 -1.085221
12.71405 12.95804 8.67252 -0.736842 0.014352 0.396104
15.96141 12.85886 15.13247 0.221239 -0.355504 0.237976
12.74246 15.72421 10.85440 0.383881 0.533533 0.236203
15.55639 15.38894 12.82141 0.340037 -0.087274 -0.985682
0.33744 16.97271 1.02418 3.873238 0.442156 -0.142665
3.19373 2.99952 5.51056 3.798993 -1.102876 -0.590967
2.26337 2.50885 0.79816 -4.050176 -0.373250 0.846833
4.97405 5.57991 4.98528 -1.461032 -2.698271 2.001201
5.56428 2.98228 3.19456 -1.218143 7.155324 -0.495111
2.81736 0.57644 7.54413 0.191838 4.123852 0.347344
0.40350 2.59928 7.47436 0.046183 -3.898179 0.565952
0.91909 1.10253 10.22142 2.055073 -2.512717 -2.776164
3.98516 2.09299 12.97825 1.338654 1.945888 3.166296
3.04287 3.05535 9.23567 -3.841845 -0.947142 1.405336
4.06593 4.68568 14.77916 3.084427 3.337422 -3.357615
6.49586 4.10847 12.84514 -2.872716 -0.745386 -3.223684
3.80697 4.98168 11.62619 -0.751817 -3.923703 1.412236
2.18883 0.49759 15.28728 1.354115 2.519922 1.927814
16.53828 2.37342 15.99163 0.200086 -3.973623 -0.843480
0.42142 4.96777 0.90886 3.894292 -1.195797 -0.707119
4.81968 12.47019 4.30272 -3.014322 -1.146002 2.257596
4.24862 10.17174 1.98834 3.642197 0.765612 2.685471
2.09125 10.81431 4.20878 1.890852 -0.926594 -3.848063
3.25121 5.10828 7.45287 2.524396 3.287804 0.846078
1.46341 5.48634 9.85628 3.728542 -1.042178 -0.728590
3.09933 7.77956 14.06659 4.666332 0.000873 1.154763
4.72195 10.71121 14.65480 -3.482251 -0.056541 -2.350065
5.83928 8.26396 12.69817 -3.362622 4.759581 -1.948371
3.28449 9.88930 11.90729 -1.490928 -2.118144 3.575404
2.91026 6.55266 16.80197 -0.202677 -1.693096 -3.836069
0.31286 6.41688 15.16086 -1.777330 -0.545754 4.521874
3.33739 15.05661 5.60988 3.125855 -1.125135 -2.313393
2.44931 14.65132 0.89817 -3.910877 -0.212354 1.291838
5.14072 0.53710 5.29147 -4.357172 -0.989404 1.269569
5.27940 15.27953 3.15192 -0.461653 3.838947 1.076212
2.75346 0.01606 3.15693 0.381375 -3.859190 0.284668
2.36167 12.28223 6.13209 1.986881 2.992381 2.783726
16.84093 13.64861 7.62881 1.052451 -3.318782 -1.828840
3.09623 13.44940 13.37565 2.176152 1.408579 1.666210
4.92228 16.27933 14.17721 -3.723707 1.314094 -1.786029
4.86069 14.87212 11.14059 0.981278 2.171257 1.776984
2.21459 16.42402 12.54105 1.348186 -2.323353 -2.564562
2.05594 11.95410 16.04133 2.221849 3.627020 0.390602
16.70383 14.03968 16.42640 1.615774 -3.938598 -1.221478
6.17166 16.63070 0.52174 1.178891 3.161802 1.977628
9.56489 2.59743 5.26035 -0.734755 2.930507 4.313215
7.90438 2.31267 1.09650 -5.080148 0.388642 -4.251025
10.91033 5.49887 5.57951 -3.837720 -0.978589 0.426652
11.54421 3.33329 3.09666 0.818781 3.602921 0.252159
8.43342 4.95505 3.12232 0.243951 0.162989 0.279039
8.18433 1.43401 7.69194 -3.163833 2.426754 0.077109
5.29547 2.54675 7.90830 -2.118746 -10.109957 3.045077
5.98293 16.76261 8.91008 2.387924 1.361642 2.493658
8.83105 2.86935 13.42721 4.034232 -0.027990 0.459902
7.18053 2.09288 10.55977 -1.153551 2.861783 -2.604676
10.41320 5.74993 13.71940 -2.983828 -0.744301 -1.077908
11.67126 3.31783 11.87509 -1.212987 3.758069 -0.896453
8.97398 4.70780 11.01845 -2.117078 -2.597181 2.872744
8.15527 0.52062 15.38288 0.558557 3.919227 0.882307
6.13623 4.84106 0.50513 2.489806 2.210805 1.329553
8.95752 7.96524 5.66830 3.759987 0.320130 1.372279
6.46191 7.75679 1.65145 -0.214842 1.216303 -3.389774
10.80267 10.47194 6.67358 -2.675859 1.671737 -2.201561
11.26658 9.37708 3.69040 1.124010 -1.132451 3.830380
8.48101 5.58420 7.81677 1.716974 14.931912 7.538176
5.79227 7.00818 7.72065 1.605212 -3.618017 0.041438
6.14303 4.99860 9.86989 4.222580 -0.076468 1.199219
9.69460 8.95074 14.20952 -0.924628 -1.380859 -2.561723
7.89425 7.69922 10.21357 -3.542987 -0.181131 -0.674388
10.89027 11.70084 12.64680 -2.833471 -0.312347 2.351138
10.59906 9.00792 11.05315 0.992644 3.908772 1.718552
7.91881 10.46397 11.86198 1.477274 -3.940112 -0.075996
8.62849 6.65610 16.33968 -2.948362 0.825172 -1.842954
5.69606 7.35950 15.60776 -2.102824 -3.075886 2.245701
6.71133 2.66743 5.42868 4.245539 -2.626098 -1.757065
5.95623 1.15383 3.01018 3.030722 -6.317068 -0.735871
8.21711 12.02333 7.52018 1.081951 3.284873 -0.795632
5.12494 13.11499 7.61305 1.552137 0.600629 -2.603877
9.08523 14.32954 13.26523 4.325991 1.382649 -1.140967
7.57190 14.23404 9.61068 -3.137387 1.668082 -1.722987
10.64594 0.23941 13.46118 -4.028491 0.181642 0.020733
10.75570 15.37386 10.79451 1.587839 1.730178 3.090799
7.80060 16.73315 11.66727 0.793325 -3.542165 -1.247149
9.77123 12.43139 15.46923 -2.051448 2.119922 -3.012495
14.91448 2.59364 5.48872 3.794132 0.315381 -0.263817
13.57660 3.43911 0.49627 -3.136553 -0.806707 1.857636
16.95307 5.10950 5.28519 -3.631600 -0.010952 -0.961037
0.10742 2.79528 3.14012 -0.207800 3.904040 -0.026009
14.55296 4.96093 3.27854 -0.709588 -4.002134 -1.040767
14.97017 0.54248 8.06785 -0.809522 3.729695 -1.416707
13.04262 0.66256 10.66413 0.506097 -2.355958 -2.965190
14.62160 2.52289 13.26680 2.063554 1.716516 2.945333
13.77634 3.38853 9.23541 -2.176109 -1.823235 2.381276
14.32760 5.37109 14.80695 3.286659 0.844548 -1.163942
14.17189 5.35261 11.70629 -1.138727 -4.227431 1.342803
13.59756 0.74029 15.68655 1.438309 3.918993 0.044589
10.82605 2.62663 15.86145 0.698233 -3.228075 -1.179926
12.24276 6.00342 1.66348 4.154109 -0.869263 0.509068
16.88488 8.34254 5.74033 -4.030491 0.343163 -1.711477
14.02420 8.52122 2.48198 -3.256228 -2.542564 0.603018
16.58528 11.57312 5.45174 -3.711286 -0.987157 1.451044
16.25697 9.74130 3.09125 2.537357 1.883109 3.245111
13.95796 9.60690 5.33384 1.521416 -1.437626 -3.238786
10.73319 7.61699 8.16435 -0.466622 -3.547367 -3.676777
11.62411 5.77520 9.82059 3.129790 -2.678528 -0.014982
15.02326 8.54100 15.24387 4.069335 -1.123324 -1.504517
12.60515 9.01819 8.58978 -0.820870 0.880671 3.130362
16.92564 11.19894 15.34017 -3.832645 0.302777 -2.412913
0.84518 8.80240 13.65486 -2.192396 3.271923 -1.352545
15.21027 6.41619 0.51903 -2.725938 2.504722 -2.262825
14.83895 14.34096 5.32046 3.527748 -0.587484 0.614589
13.96636 15.20254 16.92089 -1.520246 -2.751498 1.277288
16.95583 0.05561 5.49098 -3.508421 0.030772 0.081790
0.48629 14.74041 3.40575 -0.415439 4.100286 -0.512066
15.00028 16.35844 2.83910 0.297687 -3.460498 1.013244
14.04579 11.93387 7.52338 0.574323 3.675460 0.092808
11.17296 13.54933 7.62093 0.739755 -3.936163 0.229147
11.95244 11.85593 10.15137 2.144053 -1.217236 -3.099296
16.20273 13.57913 13.32865 -1.778378 2.196071 2.831698
13.63389 14.61683 9.42203 -3.523761 -1.051525 1.189663
16.27170 16.78597 14.08600 -3.389192 0.455724 -0.997774
16.34865 15.64810 11.05654 1.873990 0.688029 3.570612
13.54015 15.32082 12.64030 2.478741 0.947688 -3.213147
14.17145 12.39040 15.48144 1.829604 3.638308 -0.010913
12.03075 14.28444 14.40018 -1.325861 -3.100330 2.020011
2.77943 4.86784 2.92172 -0.204166 -2.616567 0.364167
0.64908 12.32779 1.86324 0.541065 0.693387 -0.178834
5.25536 2.11832 15.97945 0.332883 -2.309443 -0.265120
6.02063 3.95302 7.17206 -2.856737 5.198301 -0.412219
0.60849 11.31116 11.92916 3.912393 0.237974 -0.662637
4.67304 13.55983 16.06569 -0.050041 -0.116731 0.079271
2.13646 15.33699 9.62194 -1.644015 5.248157 1.191822
8.74782 10.79882 4.57888 0.814787 -3.674578 0.995287
8.65321 2.41642 3.14772 -0.683913 -3.107533 -0.230502
7.56169 14.93274 6.49960 1.772470 -2.158220 0.779488
11.91109 0.96116 1.27499 1.271507 -0.026170 -0.590798
12.56035 6.83370 4.66118 -8.431481 5.176844 -2.915499
13.56251 7.36814 10.09458 0.844305 -1.111862 -0.657237
13.63935 9.58233 11.43093 -3.385590 0.973407 0.459513
2.01893 3.93490 15.49450 -0.708600 1.042521 0.215150
0.80848 8.56622 10.60767 0.899218 -0.120618 1.180814
8.30128 4.36716 7.21993 3.034649 -3.096744 -1.221950
6.30833 10.13948 16.65728 -2.606074 -3.452545 -1.216337
8.18224 16.17942 2.73217 -0.194145 -1.123468 -3.196533
7.96874 0.00084 4.90588 -1.129231 2.099354 1.824099
4.05976 7.05573 9.69726 -1.789161 -0.140742 -0.235744
1.30305 3.16675 11.80304 2.070266 -1.033716 -0.759461
7.42164 6.80411 13.34824 1.806662 0.285628 1.256080
4.86692 9.23879 5.08144 -1.460287 -0.146289 1.060096
2.03106 9.37078 1.27207 -1.698110 -1.654025 0.519684
15.50844 6.31323 7.96775 0.253666 -0.764879 0.476731
1.59241 7.89383 7.67016 -0.895722 -1.230408 -0.308110
1.01896 10.76893 8.69632 -0.639172 0.829223 -0.814251
2.84395 13.68822 9.03181 2.909762 -6.747609 -3.102025
7.43313 10.75336 2.64652 -1.691018 -1.416270 -2.897520
7.04478 11.96885 0.19059 2.442660 5.197787 2.019608
9.76770 12.84050 4.73472 4.307432 5.912174 0.692259
8.09508 15.12683 16.16761 1.392860 -0.932416 0.595072
15.14248 13.10800 2.19101 0.664728 0.631738 -1.008482
5.33013 9.80846 9.85126 -0.261938 1.048218 0.701343
7.01002 12.79174 13.81894 -0.792042 -2.095493 -0.245453
12.11909 14.73067 2.60914 -0.625116 2.196194 0.772965
11.72536 1.30427 7.69643 0.759254 0.097525 -1.264997
0.10080 4.74465 13.15739 -3.095494 1.626224 1.723498
14.17700 6.67775 4.84249 13.433086 -0.718395 1.467748
15.29998 10.50443 12.58027 -0.176086 0.833847 4.523425
12.78553 8.35714 16.47349 0.755388 0.586655 -0.012063
11.62329 12.89856 0.35530 0.230966 0.205968 0.532737
3.27878 5.43302 2.15160 0.586465 0.187932 -0.683067
1.69689 12.45764 2.11650 1.574217 -0.610752 -0.243741
4.61903 2.41061 16.83158 -0.016858 -0.191147 -0.008824
2.22307 5.59167 3.49940 -0.458938 0.266901 0.639730
0.25216 11.66530 1.10783 0.178240 -1.218287 -1.314238
5.57457 3.01605 15.46224 0.168190 0.309633 -0.273954
6.09790 8.98261 4.66336 0.563481 0.283913 -0.668223
2.27846 10.09809 0.17829 -0.256560 0.871818 -0.091598
15.01635 7.46411 8.52007 0.538517 0.112333 -0.902986
2.43904 8.88583 7.40601 0.885628 -0.116007 0.065363
2.01930 10.46755 9.57479 0.264233 1.017297 -0.583937
3.98174 12.97451 9.13838 0.916714 -1.553701 -0.652478
6.92695 11.99800 2.87846 -0.454519 -0.344510 0.060281
7.27684 12.53925 1.35000 1.158739 2.633030 0.496737
8.51093 13.23598 4.53498 -0.306663 -0.039086 0.334009
6.98875 15.70259 15.68629 -0.364460 -0.803372 -0.440362
14.43496 12.31349 2.95877 -1.246406 -0.086928 0.646774
5.89478 10.04069 8.65480 0.888686 -0.134199 0.018986
6.88492 13.93760 13.15782 0.292343 0.750519 0.356758
11.94531 13.48757 3.05185 0.648078 -0.444938 -0.041015
10.64653 1.04203 8.43250 -0.026956 -0.113042 0.921406
0.34305 5.84217 12.43168 -0.554619 0.404844 -0.237367
13.53072 5.52671 5.11221 3.788193 -2.565465 2.014347
16.00490 10.25950 11.50009 0.635924 -0.618969 -0.018521
11.49289 8.11073 16.36308 -0.955036 -0.684855 0.589626
11.72866 11.56448 0.28074 0.399292 -0.351286 -0.755525
6.97473 4.06404 6.73521 -2.078513 0.302323 -0.724308
6.05071 3.78235 8.24514 1.021152 2.325146 0.834780
5.55028 3.09895 6.66787 -0.014424 1.982451 -2.598189
16.96359 11.45490 12.73829 -0.172900 1.066991 1.082955
1.38670 12.07402 11.97548 0.426684 0.336524 -0.076168
0.07438 11.41623 11.00769 -0.222066 0.426197 -0.751290
5.73545 13.51226 15.74929 -0.956899 0.276155 0.043211
4.30634 14.59855 16.02389 -0.090041 -0.174730 -0.133834
4.61081 13.21519 0.10721 -0.077968 0.067512 -0.013440
1.48437 14.58724 9.19220 -2.541390 1.302483 0.531353
2.51503 16.00509 8.83543 0.009447 0.242586 0.025607
2.98332 14.88090 10.14118 0.184963 1.964501 2.095535
7.85596 10.28008 4.26827 -0.235567 -1.154874 1.331095
8.48028 11.47511 5.34630 -1.241204 -0.621345 1.039366
9.16527 11.39106 3.74769 -0.370323 -1.607848 -0.075369
9.56589 2.39772 3.75345 -0.046625 -0.804731 -0.989880
8.81370 1.86071 2.21410 0.733536 -0.011595 0.651772
8.40907 3.45831 2.98576 0.833476 0.104095 0.107609
6.93123 15.50914 7.13569 -1.438028 0.663521 1.430632
7.35019 14.08230 5.84119 -0.477397 -0.715884 0.023722
6.96112 15.45433 5.74661 -0.389934 0.425030 -0.502614
12.61189 1.13179 2.11621 -0.220399 -0.051034 -0.265306
10.92970 1.29571 1.52637 -0.888095 0.308563 0.325159
11.90016 16.89896 1.02445 -0.084448 -0.209981 -0.150311
13.04347 6.08590 3.98833 -3.677997 -0.233495 -2.359656
12.91953 6.74685 5.70263 -3.387850 0.734395 1.752922
11.47405 6.69313 4.66992 -0.955377 -0.594668 0.206599
14.08215 8.28800 9.96119 0.708382 0.123309 -0.651035
12.92713 7.42986 10.97668 -0.493298 -0.480795 -0.383325
14.25211 6.55802 10.20632 0.600809 -0.648000 0.339314
13.42277 10.09378 12.40592 -1.127445 -0.482592 -1.188853
13.79823 8.55034 11.61688 0.253467 -0.230549 0.977579
14.52278 9.99539 10.99867 -0.554712 0.088417 -1.723817
2.25365 4.20753 14.45989 -0.531433 -0.279619 0.377538
2.89841 3.58171 16.01319 0.070840 -0.047615 0.063715
1.25966 3.17600 15.51353 -0.861878 -0.150745 -0.177563
1.36169 7.62267 10.55960 -0.301116 -0.156717 0.190070
16.74116 8.36426 10.69242 -0.275665 -0.153385 0.021827
1.01453 9.08039 9.66113 -0.386948 -0.808878 0.506629
7.87551 5.14323 6.52580 -0.552836 -1.647667 -3.615993
7.70781 4.29257 8.14769 -0.487563 -2.979808 0.992467
9.40678 4.56088 7.41183 2.089267 -3.297149 -1.486160
5.67265 11.04665 16.41946 -0.211820 -2.274088 -0.537931
7.35625 10.35125 16.45613 0.249921 -1.684229 -0.653113
5.96311 9.31763 16.04256 -0.253869 -0.602741 -0.467072
8.72371 15.97007 1.80748 -0.020425 -0.254189 -0.450461
8.66143 0.01583 3.21427 0.270454 -0.205500 -1.035181
8.23015 15.30954 3.37629 0.462602 -0.428324 -0.233348
9.02011 16.92286 4.69020 0.544687 -0.258571 0.718754
7.42042 16.14592 4.49701 0.088645 0.611652 0.693022
7.82230 0.05701 5.97433 0.127163 0.245804 0.396348
4.82907 6.31708 9.81542 0.016281 -0.357578 0.411143
4.46154 7.90171 9.14336 -0.341098 -0.141803 0.119889
3.67727 7.35225 10.67993 0.056298 0.135863 0.039955
1.42661 2.09107 11.66089 0.358823 0.106535 -0.091609
1.59324 3.37604 12.84715 0.284186 -0.476464 -0.683473
0.27051 3.44299 11.62249 0.177222 -0.586981 -0.634597
6.56205 6.89870 14.03086 0.672143 -0.029096 -0.437143
7.42234 7.54723 12.53740 0.898067 -0.697889 0.596569
7.42850 5.84951 12.89077 0.153639 -1.080976 -0.276773
-----------------------------------------------------------------------------------
total drift: 0.037632 0.026037 -0.065141
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.6518760305 eV
energy without entropy= -1800.6003329387 energy(sigma->0) = -1800.63469500
d Force = 0.4176889E-01[ 0.417E-01, 0.418E-01] d Energy = 0.4177508E-01-0.619E-05
d Force =-0.3362621E-01[-0.337E-01,-0.335E-01] d Ewald =-0.3362617E-01-0.376E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.41E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 119 -------------------------------------------
--------------------------------------------
Iteration 119( 1) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 119( 2) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 119( 3) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 119( 4) number of electron 1312.0000235 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.1056757 -504.6349441 -540.4767828 -5.5234478 -3.7020587 38.7661290
in kB -172.8726432 -164.5663886 -176.2547626 -1.8012503 -1.2072775 12.6420137
external PRESSURE = -171.2312648 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.24 kB
total pressure = -167.99 kB
Total+kin. -169.541 -161.283 -173.149 -2.107 -0.951 12.657
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12427 1.34097 16.78501 0.185807 -0.674715 0.032781
4.13738 1.63333 6.54889 -2.243842 -0.933788 -1.444341
1.37907 3.74767 1.97390 -1.201371 -0.291754 -0.720354
4.15837 4.05767 4.13643 0.861284 0.481912 1.272251
1.77550 1.76782 8.61678 -0.011255 0.956013 0.075039
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8.40948 3.45842 2.98610 0.830308 0.103026 0.104254
6.93128 15.50902 7.13560 -1.440042 0.665506 1.433020
7.35022 14.08204 5.84128 -0.476738 -0.712710 0.025456
6.96105 15.45433 5.74651 -0.387597 0.421934 -0.499660
12.61211 1.13177 2.11624 -0.223045 -0.051522 -0.267475
10.92990 1.29589 1.52615 -0.893779 0.309936 0.327645
11.90016 16.89895 1.02439 -0.084953 -0.209605 -0.150108
13.04330 6.08567 3.98809 -3.676589 -0.227713 -2.351002
12.91917 6.74712 5.70284 -3.387977 0.734909 1.738523
11.47382 6.69309 4.67008 -0.949621 -0.592693 0.201709
14.08206 8.28779 9.96124 0.712015 0.130886 -0.652220
12.92698 7.42986 10.97663 -0.493046 -0.480226 -0.383693
14.25191 6.55800 10.20645 0.604212 -0.651900 0.339249
13.42250 10.09385 12.40604 -1.124388 -0.486608 -1.197804
13.79848 8.55060 11.61706 0.253352 -0.238513 0.977921
14.52255 9.99538 10.99866 -0.550142 0.091909 -1.724113
2.25355 4.20769 14.45984 -0.530632 -0.280122 0.377801
2.89828 3.58183 16.01326 0.073283 -0.048687 0.063842
1.25972 3.17605 15.51347 -0.863901 -0.152894 -0.177556
1.36178 7.62272 10.55922 -0.302218 -0.155775 0.192062
16.74112 8.36413 10.69231 -0.275220 -0.153279 0.021829
1.01460 9.08027 9.66109 -0.387651 -0.807362 0.507272
7.87525 5.14309 6.52533 -0.547357 -1.650218 -3.606440
7.70766 4.29194 8.14771 -0.481232 -2.973635 0.987593
9.40739 4.56068 7.41154 2.074975 -3.293452 -1.485703
5.67224 11.04657 16.41919 -0.206579 -2.277625 -0.534609
7.35624 10.35114 16.45590 0.251252 -1.683109 -0.652760
5.96298 9.31742 16.04283 -0.253031 -0.603215 -0.469162
8.72378 15.97013 1.80748 -0.020946 -0.254564 -0.450972
8.66163 0.01573 3.21412 0.271174 -0.201885 -1.031733
8.23012 15.30960 3.37619 0.462686 -0.429973 -0.231943
9.02004 16.92279 4.69045 0.548414 -0.259476 0.716830
7.42025 16.14592 4.49699 0.089700 0.612104 0.693186
7.82218 0.05700 5.97430 0.126551 0.245667 0.399252
4.82904 6.31716 9.81546 0.019411 -0.360975 0.411598
4.46150 7.90150 9.14312 -0.340867 -0.140701 0.121209
3.67718 7.35214 10.67999 0.057257 0.136630 0.038786
1.42656 2.09104 11.66105 0.360200 0.110191 -0.093237
1.59364 3.37578 12.84715 0.280494 -0.474697 -0.687509
0.27068 3.44311 11.62245 0.179772 -0.587512 -0.632991
6.56208 6.89873 14.03111 0.673058 -0.028309 -0.440121
7.42274 7.54692 12.53710 0.895592 -0.697664 0.598678
7.42842 5.84965 12.89087 0.153507 -1.089609 -0.279570
-----------------------------------------------------------------------------------
total drift: 0.039972 0.025315 -0.061248
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.6939706178 eV
energy without entropy= -1800.6427665035 energy(sigma->0) = -1800.67690258
d Force = 0.4210001E-01[ 0.421E-01, 0.421E-01] d Energy = 0.4209459E-01 0.542E-05
d Force =-0.3304028E-01[-0.332E-01,-0.329E-01] d Ewald =-0.3304057E-01 0.290E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.42E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 120 -------------------------------------------
--------------------------------------------
Iteration 120( 1) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 120( 2) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 120( 3) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 120( 4) number of electron 1312.0000235 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.1468720 -504.6961205 -540.5059569 -5.5023953 -3.7169256 38.7471666
in kB -172.8860777 -164.5863388 -176.2642766 -1.7943849 -1.2121258 12.6358298
external PRESSURE = -171.2455644 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.25 kB
total pressure = -168.00 kB
Total+kin. -169.546 -161.290 -173.152 -2.103 -0.955 12.652
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12428 1.34090 16.78503 0.185649 -0.673550 0.032344
4.13734 1.63332 6.54890 -2.241742 -0.932873 -1.442963
1.37903 3.74764 1.97390 -1.200777 -0.291765 -0.719922
4.15835 4.05767 4.13639 0.862888 0.481186 1.272216
1.77550 1.76782 8.61683 -0.011092 0.955707 0.074129
4.08991 1.03172 14.66365 -0.956198 -0.754306 -1.349704
2.40366 4.13007 10.64681 0.735076 0.895666 -1.593955
4.57866 3.98428 13.03349 0.273857 -0.074997 -0.432550
1.39635 5.47976 16.38650 -1.163189 1.108279 0.739164
4.99619 5.44525 6.84400 -2.460647 1.373575 -1.075482
0.97911 10.59803 2.66089 -0.655238 -0.133561 2.209512
3.99461 10.73370 3.83846 -1.139703 1.021798 -1.794677
2.63108 6.34740 8.69340 0.754322 -2.349734 -0.133114
3.99858 6.59632 15.27494 -0.756318 0.366263 0.528872
1.39893 9.61916 12.04497 1.137467 -0.677535 1.723837
4.21294 9.19363 13.33990 -0.230931 0.329091 -0.583486
1.24276 13.26342 0.27398 -0.173967 1.170253 -0.985877
4.00935 13.25891 5.88301 -1.366765 -0.481459 -0.230735
1.52654 15.85458 2.12596 -0.324931 0.231142 -0.121845
4.10373 16.17412 4.30077 -0.338787 0.056049 -0.377394
1.48812 12.63325 7.77572 -0.663966 -0.310262 -3.306611
3.63161 12.44681 15.00140 -1.533169 -0.794544 -1.352147
1.20537 16.34069 10.87237 -2.732173 2.452733 2.572875
3.83543 15.29522 12.83368 -0.673202 -0.110197 0.261379
6.87841 1.21233 16.74699 0.830016 -0.847069 0.198784
8.16562 2.78630 6.40691 1.715493 -4.916653 -1.569526
7.01194 3.81216 2.00423 -0.711809 0.365946 -1.062929
10.05830 4.15638 4.24753 0.565864 -0.115380 -0.425849
6.64984 1.48739 8.77357 0.990844 -1.236812 1.383731
9.64327 1.55953 14.56469 0.083998 0.132182 -0.400693
7.18991 3.98493 11.03412 0.126996 -0.618086 0.461501
9.97749 4.17277 12.52881 0.309422 0.335460 0.182153
6.73053 6.66263 0.02244 0.721122 -0.251600 0.591879
9.77665 6.67383 6.79566 1.932734 2.952071 -0.272420
6.05849 9.64992 1.45599 -2.228409 -1.603817 0.393193
10.02213 9.58433 5.20751 0.969235 -0.441549 0.525929
7.09495 6.38532 8.92583 -1.896944 1.628643 1.460441
8.98953 7.03116 14.35607 2.006064 -0.048454 0.727671
6.78087 9.00749 11.19304 2.197473 0.090926 0.591367
9.74007 10.00098 12.45607 0.156032 -0.305875 -0.556687
8.04821 13.04899 15.66725 2.382707 0.958304 -0.778349
10.01616 12.21558 6.76278 0.477291 -0.225433 2.925507
6.37866 16.55793 2.34530 -1.606818 0.379659 -1.302323
7.28073 1.58557 4.11678 -1.997886 0.060125 0.064333
7.09545 13.61502 7.76521 0.346739 -1.838101 1.857733
10.46427 13.17094 13.94029 0.125876 -0.218063 0.216447
6.57778 15.69400 10.38947 0.711821 -0.881971 -0.517929
9.59410 15.92096 12.30629 0.405065 -0.352580 0.003585
12.48517 1.94905 16.78250 0.821542 1.018023 -1.359612
16.02446 1.43845 6.61737 0.301997 -0.081265 0.289098
12.97302 4.37018 2.17231 -0.667238 -0.475075 -1.639231
15.86359 3.83977 4.27308 1.264682 -0.257966 0.297513
13.43831 1.47183 8.95094 1.396786 0.184033 2.369340
15.24575 1.38179 14.76134 -0.686617 -0.563439 0.053141
12.79700 4.42288 10.67424 -0.630621 0.454439 -0.235053
14.98664 4.45781 13.25771 -2.407419 0.698710 0.198459
13.58861 7.26135 1.11510 0.679029 -0.908300 1.189364
15.95526 6.64845 5.90696 4.230886 0.595574 0.223493
12.95604 8.57799 4.05727 0.117435 4.256907 -2.331090
15.87384 9.80360 4.92808 0.645326 -0.338299 -0.950383
12.47112 7.05392 8.59792 -4.066852 2.335067 2.413264
15.51114 6.68295 15.65328 -0.388970 -0.353641 0.176851
12.18866 9.87506 10.27032 -2.338444 0.372923 -2.890498
16.31278 9.70937 14.27062 2.218785 -1.329665 2.310280
13.00916 13.74246 15.99179 1.326408 0.147353 -1.265112
15.55917 12.87087 6.47657 0.194321 0.615448 -0.062471
14.10042 14.92518 1.84213 0.324059 0.836086 -0.617396
16.05189 15.64069 4.31552 0.051281 -0.259668 -1.082791
12.71397 12.95806 8.67259 -0.735504 0.014798 0.395717
15.96134 12.85883 15.13244 0.228149 -0.356019 0.236741
12.74250 15.72419 10.85438 0.383313 0.533756 0.235741
15.55640 15.38895 12.82144 0.339909 -0.085113 -0.987731
0.33744 16.97271 1.02426 3.872919 0.441115 -0.142670
3.19382 2.99963 5.51063 3.798165 -1.103372 -0.590958
2.26323 2.50882 0.79805 -4.049582 -0.374121 0.846708
4.97404 5.57974 4.98531 -1.461652 -2.696873 1.999295
5.56414 2.98239 3.19465 -1.218834 7.151759 -0.493833
2.81739 0.57647 7.54411 0.192091 4.124635 0.346987
0.40352 2.59914 7.47449 0.046372 -3.897455 0.565164
0.91901 1.10247 10.22141 2.056339 -2.513944 -2.776171
3.98517 2.09298 12.97829 1.338083 1.946490 3.165710
3.04285 3.05532 9.23572 -3.841763 -0.946845 1.404686
4.06593 4.68589 14.77914 3.083451 3.337137 -3.357040
6.49576 4.10847 12.84510 -2.872597 -0.745059 -3.223834
3.80687 4.98170 11.62627 -0.751204 -3.923959 1.411659
2.18888 0.49755 15.28723 1.354381 2.519748 1.927802
16.53844 2.37340 15.99155 0.199585 -3.974268 -0.842806
0.42151 4.96778 0.90889 3.893670 -1.195842 -0.706289
4.81964 12.47028 4.30282 -3.014412 -1.145848 2.258510
4.24853 10.17185 1.98844 3.642633 0.765435 2.685829
2.09128 10.81433 4.20872 1.890759 -0.926595 -3.846779
3.25117 5.10835 7.45285 2.524643 3.287609 0.846034
1.46345 5.48637 9.85633 3.728517 -1.042716 -0.728910
3.09941 7.77961 14.06656 4.666851 0.001158 1.154975
4.72198 10.71132 14.65489 -3.482378 -0.055390 -2.349944
5.83918 8.26415 12.69802 -3.358544 4.756060 -1.946568
3.28449 9.88933 11.90729 -1.491128 -2.119077 3.575532
2.91023 6.55255 16.80184 -0.201928 -1.692014 -3.834670
0.31289 6.41687 15.16103 -1.777364 -0.544536 4.523656
3.33748 15.05672 5.60986 3.125240 -1.125048 -2.313996
2.44937 14.65117 0.89820 -3.912062 -0.211116 1.291316
5.14062 0.53726 5.29147 -4.357185 -0.988796 1.270306
5.27944 15.27960 3.15184 -0.461405 3.838946 1.076368
2.75352 0.01592 3.15676 0.379797 -3.858988 0.285275
2.36161 12.28227 6.13213 1.987658 2.992189 2.784189
16.84089 13.64851 7.62880 1.051180 -3.318279 -1.830613
3.09622 13.44947 13.37566 2.176538 1.409573 1.665498
4.92231 16.27948 14.17711 -3.725017 1.313270 -1.786153
4.86075 14.87213 11.14072 0.980661 2.171690 1.776891
2.21457 16.42397 12.54095 1.348961 -2.323419 -2.564118
2.05599 11.95409 16.04138 2.221066 3.627378 0.390650
16.70393 14.03960 16.42640 1.612554 -3.937987 -1.222256
6.17169 16.63081 0.52165 1.179056 3.161176 1.978125
9.56478 2.59743 5.26053 -0.734228 2.928916 4.309170
7.90435 2.31271 1.09636 -5.079654 0.388865 -4.248772
10.91028 5.49886 5.57940 -3.839411 -0.981295 0.430731
11.54420 3.33330 3.09663 0.819474 3.601046 0.251554
8.43345 4.95504 3.12239 0.243984 0.160722 0.279685
8.18437 1.43412 7.69210 -3.164537 2.426635 0.075931
5.29550 2.54658 7.90835 -2.113916 -10.107515 3.040759
5.98301 16.76286 8.91001 2.387540 1.359806 2.495486
8.83102 2.86940 13.42730 4.034587 -0.028312 0.459667
7.18049 2.09290 10.55979 -1.154292 2.861849 -2.605166
10.41321 5.74997 13.71939 -2.983648 -0.744644 -1.078421
11.67132 3.31787 11.87509 -1.213241 3.758255 -0.896407
8.97396 4.70771 11.01840 -2.117317 -2.596365 2.872835
8.15535 0.52070 15.38288 0.558873 3.917873 0.881834
6.13626 4.84103 0.50517 2.489147 2.210979 1.329202
8.95741 7.96516 5.66832 3.760760 0.319244 1.374002
6.46194 7.75684 1.65144 -0.215752 1.215412 -3.389627
10.80265 10.47198 6.67347 -2.675176 1.670927 -2.199847
11.26656 9.37708 3.69028 1.125037 -1.131258 3.831777
8.48085 5.58429 7.81688 1.707993 14.899038 7.524262
5.79225 7.00807 7.72070 1.605652 -3.616514 0.042267
6.14293 4.99863 9.86998 4.223553 -0.075803 1.198906
9.69458 8.95067 14.20960 -0.924581 -1.379982 -2.562630
7.89424 7.69926 10.21361 -3.542962 -0.181532 -0.674632
10.89035 11.70085 12.64683 -2.832835 -0.310256 2.352297
10.59902 9.00797 11.05309 0.991774 3.908819 1.719373
7.91878 10.46389 11.86186 1.477707 -3.939825 -0.075770
8.62857 6.65605 16.33958 -2.948862 0.825516 -1.843958
5.69606 7.35943 15.60769 -2.103500 -3.075190 2.245762
6.71145 2.66745 5.42874 4.243997 -2.627130 -1.759256
5.95637 1.15361 3.01006 3.029868 -6.310705 -0.734065
8.21721 12.02318 7.52007 1.081887 3.285467 -0.794376
5.12490 13.11500 7.61301 1.551515 0.600064 -2.602834
9.08525 14.32972 13.26522 4.326466 1.380663 -1.140070
7.57190 14.23398 9.61086 -3.138154 1.669068 -1.722902
10.64592 0.23946 13.46111 -4.028568 0.180735 0.020959
10.75573 15.37375 10.79471 1.587286 1.730151 3.090855
7.80056 16.73308 11.66726 0.792718 -3.542306 -1.247562
9.77111 12.43148 15.46911 -2.046557 2.119279 -3.011463
14.91463 2.59357 5.48869 3.793067 0.314623 -0.263545
13.57654 3.43900 0.49620 -3.136806 -0.807746 1.857252
16.95305 5.10943 5.28525 -3.627860 -0.015829 -0.961261
0.10760 2.79519 3.14027 -0.208333 3.903882 -0.027237
14.55295 4.96074 3.27848 -0.709605 -4.001481 -1.039175
14.97016 0.54240 8.06774 -0.809031 3.729870 -1.417227
13.04260 0.66250 10.66406 0.506350 -2.355947 -2.965652
14.62165 2.52294 13.26701 2.062886 1.715397 2.944466
13.77619 3.38859 9.23527 -2.174884 -1.823450 2.381085
14.32772 5.37107 14.80703 3.285604 0.844839 -1.164367
14.17194 5.35266 11.70627 -1.138924 -4.227712 1.343044
13.59740 0.74048 15.68655 1.438131 3.916777 0.045418
10.82610 2.62658 15.86155 0.699311 -3.228152 -1.178909
12.24274 6.00347 1.66355 4.154735 -0.870290 0.508520
16.88482 8.34243 5.74034 -4.029349 0.345048 -1.710996
14.02409 8.52140 2.48205 -3.254777 -2.542586 0.601996
16.58515 11.57326 5.45172 -3.710832 -0.987027 1.451180
16.25691 9.74133 3.09136 2.536942 1.882735 3.245339
13.95801 9.60678 5.33386 1.521128 -1.434898 -3.237976
10.73312 7.61694 8.16436 -0.463961 -3.547096 -3.676816
11.62413 5.77509 9.82059 3.129524 -2.677114 -0.015732
15.02338 8.54103 15.24388 4.069105 -1.122935 -1.504695
12.60515 9.01821 8.58976 -0.820854 0.879094 3.130714
16.92556 11.19898 15.34020 -3.833325 0.304421 -2.411995
0.84523 8.80239 13.65480 -2.192236 3.271907 -1.352410
15.21015 6.41621 0.51892 -2.724707 2.504446 -2.261456
14.83897 14.34089 5.32046 3.527013 -0.585351 0.612296
13.96633 15.20248 16.92111 -1.521309 -2.751386 1.277899
16.95579 0.05564 5.49098 -3.509519 0.030051 0.080972
0.48628 14.74055 3.40582 -0.417915 4.099785 -0.511519
15.00035 16.35828 2.83903 0.293249 -3.460723 1.011748
14.04568 11.93398 7.52342 0.574320 3.674863 0.092133
11.17295 13.54926 7.62088 0.739510 -3.935997 0.229450
11.95261 11.85600 10.15146 2.142874 -1.218046 -3.099332
16.20274 13.57923 13.32873 -1.779654 2.195273 2.832644
13.63375 14.61680 9.42196 -3.523780 -1.051318 1.190189
16.27158 16.78602 14.08586 -3.389457 0.455020 -0.996792
16.34860 15.64825 11.05653 1.874510 0.687201 3.571559
13.54015 15.32094 12.64018 2.478919 0.946701 -3.212074
14.17143 12.39044 15.48147 1.825354 3.639201 -0.009194
12.03068 14.28442 14.40018 -1.323610 -3.101130 2.023647
2.77955 4.86778 2.92177 -0.206874 -2.617783 0.362554
0.64931 12.32784 1.86324 0.539454 0.691471 -0.180316
5.25540 2.11823 15.97947 0.327052 -2.308423 -0.259202
6.02067 3.95335 7.17194 -2.866408 5.187770 -0.411369
0.60864 11.31119 11.92915 3.930277 0.236905 -0.673856
4.67294 13.55980 16.06551 -0.043008 -0.109291 0.084428
2.13642 15.33715 9.62199 -1.626827 5.234798 1.181655
8.74790 10.79864 4.57898 0.823930 -3.675365 0.978785
8.65329 2.41628 3.14758 -0.678907 -3.108645 -0.229634
7.56172 14.93264 6.49956 1.771486 -2.163340 0.765793
11.91118 0.96118 1.27496 1.286577 -0.031134 -0.588284
12.56006 6.83359 4.66107 -8.433185 5.162345 -2.904686
13.56254 7.36809 10.09469 0.827987 -1.117297 -0.655988
13.63931 9.58227 11.43087 -3.403139 0.988631 0.470466
2.01892 3.93486 15.49435 -0.709248 1.050813 0.215738
0.80838 8.56623 10.60774 0.901935 -0.124788 1.174085
8.30140 4.36712 7.21994 3.044159 -3.073819 -1.215785
6.30837 10.13932 16.65725 -2.614855 -3.437361 -1.213041
8.18224 16.17955 2.73216 -0.193772 -1.127364 -3.201367
7.96873 0.00062 4.90604 -1.138596 2.102607 1.816567
4.05984 7.05565 9.69737 -1.797347 -0.135256 -0.237117
1.30324 3.16685 11.80291 2.073803 -1.042106 -0.752552
7.42152 6.80398 13.34830 1.806149 0.304745 1.260800
4.86704 9.23880 5.08133 -1.466277 -0.145098 1.062968
2.03114 9.37072 1.27223 -1.698767 -1.651832 0.518265
15.50839 6.31316 7.96778 0.248127 -0.754286 0.480389
1.59241 7.89383 7.67015 -0.895693 -1.231356 -0.307475
1.01891 10.76890 8.69626 -0.629524 0.828557 -0.807361
2.84408 13.68818 9.03176 2.902782 -6.725308 -3.092009
7.43314 10.75341 2.64652 -1.691150 -1.406533 -2.893349
7.04479 11.96891 0.19055 2.435833 5.185567 2.010638
9.76773 12.84050 4.73478 4.307724 5.908012 0.692904
8.09505 15.12691 16.16761 1.393766 -0.933496 0.594845
15.14243 13.10800 2.19084 0.670658 0.638174 -1.015730
5.33002 9.80843 9.85131 -0.260142 1.048173 0.698414
7.01011 12.79169 13.81901 -0.790557 -2.100909 -0.244124
12.11903 14.73070 2.60907 -0.626455 2.195923 0.771355
11.72536 1.30438 7.69640 0.759605 0.098501 -1.266166
0.10078 4.74475 13.15744 -3.099002 1.626876 1.720837
14.17713 6.67771 4.84252 13.427699 -0.712971 1.474521
15.30009 10.50444 12.58032 -0.179713 0.835011 4.535140
12.78556 8.35706 16.47352 0.761854 0.589810 -0.011629
11.62338 12.89860 0.35527 0.227574 0.203785 0.533737
3.27825 5.43337 2.15160 0.589003 0.187986 -0.684402
1.69726 12.45754 2.11623 1.573720 -0.611972 -0.244044
4.61903 2.41037 16.83195 -0.012838 -0.192305 -0.015418
2.22295 5.59147 3.49926 -0.460436 0.268111 0.642631
0.25319 11.66476 1.10778 0.180462 -1.217329 -1.314119
5.57439 3.01595 15.46217 0.168437 0.310968 -0.273696
6.09769 8.98262 4.66306 0.569623 0.282631 -0.670483
2.27803 10.09839 0.17852 -0.256298 0.870376 -0.091103
15.01647 7.46462 8.52027 0.542251 0.102557 -0.906793
2.43913 8.88571 7.40609 0.886265 -0.114689 0.065013
2.01995 10.46786 9.57473 0.255712 1.017887 -0.589970
3.98201 12.97402 9.13800 0.913474 -1.546198 -0.650141
6.92685 11.99851 2.87824 -0.451562 -0.353073 0.059502
7.27682 12.53951 1.34959 1.159767 2.634122 0.501985
8.51104 13.23589 4.53491 -0.308978 -0.038091 0.333787
6.98848 15.70206 15.68623 -0.365276 -0.801518 -0.440177
14.43535 12.31349 2.95838 -1.252789 -0.093704 0.653850
5.89464 10.04076 8.65471 0.887339 -0.134590 0.021518
6.88421 13.93713 13.15761 0.292485 0.755086 0.354929
11.94542 13.48764 3.05169 0.647187 -0.446875 -0.038720
10.64665 1.04139 8.43232 -0.027582 -0.113767 0.921650
0.34242 5.84233 12.43162 -0.554702 0.403735 -0.236037
13.53126 5.52649 5.11277 3.784440 -2.551688 2.012098
16.00495 10.25964 11.50056 0.640774 -0.620982 -0.027471
11.49329 8.11019 16.36282 -0.961614 -0.686533 0.588828
11.72915 11.56455 0.28045 0.398838 -0.350931 -0.753987
6.97433 4.06390 6.73466 -2.068478 0.305888 -0.724289
6.05008 3.78296 8.24510 1.019897 2.321313 0.831596
5.55032 3.09945 6.66724 -0.015625 1.984719 -2.588561
16.96473 11.45533 12.73818 -0.189013 1.068604 1.101532
1.38700 12.07397 11.97524 0.427457 0.334483 -0.077583
0.07434 11.41663 11.00811 -0.225654 0.426188 -0.757740
5.73572 13.51241 15.74930 -0.965327 0.276944 0.044522
4.30601 14.59875 16.02442 -0.086978 -0.182388 -0.134882
4.61086 13.21487 0.10707 -0.077861 0.068159 -0.016474
1.48426 14.58758 9.19217 -2.542042 1.296129 0.527853
2.51524 16.00555 8.83558 0.007133 0.238256 0.028469
2.98339 14.88175 10.14196 0.185546 1.955247 2.087965
7.85593 10.28017 4.26879 -0.242112 -1.158043 1.324215
8.48024 11.47468 5.34586 -1.244681 -0.606153 1.056061
9.16538 11.39124 3.74786 -0.371602 -1.611352 -0.075230
9.56595 2.39742 3.75356 -0.048553 -0.806947 -0.990207
8.81380 1.86015 2.21400 0.732054 -0.005745 0.655482
8.40988 3.45854 2.98644 0.827303 0.103739 0.100942
6.93132 15.50890 7.13550 -1.442478 0.668076 1.435951
7.35024 14.08177 5.84137 -0.476039 -0.710203 0.026579
6.96097 15.45434 5.74640 -0.385935 0.419188 -0.497196
12.61232 1.13175 2.11627 -0.226788 -0.052177 -0.270965
10.93010 1.29606 1.52592 -0.897711 0.310792 0.329738
11.90017 16.89893 1.02434 -0.085312 -0.207498 -0.149572
13.04312 6.08544 3.98785 -3.675246 -0.222222 -2.343008
12.91880 6.74739 5.70305 -3.387044 0.734895 1.728288
11.47359 6.69305 4.67024 -0.944941 -0.591406 0.198639
14.08198 8.28759 9.96128 0.715810 0.137455 -0.652489
12.92682 7.42986 10.97659 -0.492144 -0.479412 -0.383779
14.25171 6.55798 10.20658 0.607435 -0.655104 0.339375
13.42223 10.09392 12.40616 -1.121702 -0.487897 -1.201170
13.79874 8.55086 11.61723 0.253501 -0.246998 0.978283
14.52231 9.99538 10.99865 -0.543672 0.095520 -1.726091
2.25345 4.20785 14.45980 -0.529885 -0.280494 0.377635
2.89816 3.58194 16.01334 0.075989 -0.049854 0.064102
1.25977 3.17609 15.51341 -0.866191 -0.155246 -0.177647
1.36188 7.62277 10.55885 -0.303294 -0.154907 0.194072
16.74108 8.36399 10.69220 -0.274803 -0.153161 0.021918
1.01467 9.08014 9.66105 -0.388341 -0.805717 0.507811
7.87500 5.14296 6.52486 -0.541621 -1.652920 -3.597005
7.70751 4.29130 8.14773 -0.475149 -2.967370 0.982986
9.40800 4.56047 7.41125 2.061009 -3.289677 -1.485353
5.67183 11.04648 16.41892 -0.200089 -2.281313 -0.531822
7.35623 10.35102 16.45566 0.250457 -1.682265 -0.652554
5.96285 9.31722 16.04309 -0.253058 -0.603871 -0.469853
8.72385 15.97019 1.80749 -0.021995 -0.254712 -0.450489
8.66184 0.01562 3.21397 0.271502 -0.199037 -1.028646
8.23009 15.30966 3.37610 0.462789 -0.430869 -0.231042
9.01996 16.92272 4.69071 0.551821 -0.260269 0.714973
7.42008 16.14592 4.49698 0.090769 0.612603 0.693435
7.82205 0.05699 5.97428 0.125972 0.245528 0.402243
4.82902 6.31724 9.81550 0.022407 -0.364301 0.412070
4.46146 7.90130 9.14288 -0.340763 -0.139640 0.122533
3.67708 7.35202 10.68005 0.058208 0.137374 0.037553
1.42653 2.09101 11.66121 0.359414 0.110169 -0.094580
1.59404 3.37552 12.84715 0.278402 -0.472893 -0.688598
0.27085 3.44323 11.62240 0.176997 -0.586786 -0.632565
6.56211 6.89876 14.03136 0.673782 -0.027529 -0.443014
7.42315 7.54660 12.53679 0.893116 -0.697326 0.600660
7.42834 5.84980 12.89098 0.153365 -1.098406 -0.282448
-----------------------------------------------------------------------------------
total drift: 0.036881 0.026027 -0.058947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.7364131140 eV
energy without entropy= -1800.6842583772 energy(sigma->0) = -1800.71902820
d Force = 0.4242691E-01[ 0.424E-01, 0.425E-01] d Energy = 0.4244250E-01-0.156E-04
d Force =-0.3246102E-01[-0.326E-01,-0.323E-01] d Ewald =-0.3246100E-01-0.190E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.42E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 121 -------------------------------------------
--------------------------------------------
Iteration 121( 1) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 121( 2) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 121( 3) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 121( 4) number of electron 1312.0000235 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.1828275 -504.7149157 -540.5548830 -5.5055609 -3.7206315 38.7113875
in kB -172.8978032 -164.5924681 -176.2802319 -1.7954172 -1.2133343 12.6241619
external PRESSURE = -171.2568344 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.26 kB
total pressure = -168.00 kB
Total+kin. -169.549 -161.284 -173.162 -2.106 -0.954 12.642
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12430 1.34084 16.78504 0.185306 -0.672533 0.032204
4.13731 1.63332 6.54891 -2.239620 -0.931675 -1.441866
1.37899 3.74762 1.97390 -1.199958 -0.291631 -0.719197
4.15833 4.05768 4.13636 0.863950 0.481450 1.272751
1.77549 1.76783 8.61688 -0.011715 0.955374 0.074431
4.08986 1.03171 14.66365 -0.955574 -0.754145 -1.349405
2.40366 4.13003 10.64680 0.735963 0.896944 -1.594910
4.57859 3.98430 13.03344 0.274525 -0.074625 -0.432065
1.39636 5.47975 16.38654 -1.163177 1.107689 0.738061
4.99621 5.44522 6.84396 -2.461899 1.375680 -1.076030
0.97909 10.59805 2.66089 -0.654926 -0.133299 2.210616
3.99463 10.73372 3.83847 -1.140414 1.021392 -1.795024
2.63110 6.34745 8.69341 0.754544 -2.351313 -0.133130
3.99860 6.59634 15.27494 -0.756815 0.365027 0.528300
1.39887 9.61913 12.04493 1.138663 -0.676878 1.724423
4.21295 9.19360 13.33993 -0.230987 0.329272 -0.585106
1.24273 13.26341 0.27397 -0.174318 1.170456 -0.985946
4.00938 13.25890 5.88298 -1.367122 -0.481734 -0.230121
1.52650 15.85458 2.12593 -0.324695 0.230846 -0.121312
4.10365 16.17410 4.30076 -0.338026 0.056407 -0.377735
1.48814 12.63325 7.77568 -0.662388 -0.309756 -3.304794
3.63166 12.44684 15.00140 -1.534107 -0.795730 -1.353216
1.20539 16.34069 10.87236 -2.733039 2.453798 2.571316
3.83537 15.29527 12.83371 -0.672678 -0.110592 0.261103
6.87836 1.21234 16.74701 0.830724 -0.847510 0.198396
8.16562 2.78627 6.40687 1.716576 -4.915522 -1.567147
7.01194 3.81213 2.00420 -0.710066 0.364532 -1.061816
10.05826 4.15638 4.24751 0.566328 -0.115748 -0.425265
6.64979 1.48738 8.77362 0.990435 -1.235105 1.381852
9.64324 1.55957 14.56468 0.083926 0.131731 -0.400098
7.18990 3.98494 11.03414 0.126853 -0.618315 0.461577
9.97753 4.17277 12.52879 0.309048 0.335552 0.182293
6.73053 6.66264 0.02244 0.720823 -0.251771 0.592074
9.77664 6.67387 6.79566 1.929671 2.949542 -0.271130
6.05847 9.64990 1.45602 -2.227635 -1.602541 0.392254
10.02212 9.58433 5.20756 0.969663 -0.441321 0.525539
7.09495 6.38533 8.92590 -1.896179 1.626703 1.458162
8.98948 7.03114 14.35610 2.006838 -0.048586 0.727304
6.78088 9.00748 11.19302 2.196479 0.091613 0.591834
9.74009 10.00094 12.45602 0.155551 -0.305256 -0.556617
8.04822 13.04899 15.66730 2.383690 0.959414 -0.779463
10.01616 12.21560 6.76287 0.476493 -0.225386 2.923390
6.37864 16.55792 2.34530 -1.605621 0.380051 -1.302602
7.28074 1.58559 4.11679 -1.996732 0.057807 0.063821
7.09543 13.61496 7.76522 0.346499 -1.837728 1.856970
10.46430 13.17098 13.94024 0.125771 -0.218241 0.217664
6.57781 15.69405 10.38946 0.712101 -0.882218 -0.516969
9.59408 15.92093 12.30631 0.405572 -0.352555 0.004056
12.48517 1.94905 16.78247 0.821742 1.017558 -1.359684
16.02450 1.43842 6.61735 0.301809 -0.081629 0.289028
12.97299 4.37016 2.17228 -0.667019 -0.475292 -1.639161
15.86358 3.83977 4.27310 1.264673 -0.258543 0.297428
13.43834 1.47181 8.95091 1.396162 0.184034 2.369134
15.24574 1.38179 14.76130 -0.687200 -0.562990 0.053404
12.79700 4.42293 10.67424 -0.631110 0.453920 -0.235625
14.98663 4.45779 13.25772 -2.405691 0.698849 0.198895
13.58867 7.26138 1.11513 0.678707 -0.908305 1.189568
15.95529 6.64850 5.90698 4.231674 0.596193 0.224785
12.95606 8.57802 4.05734 0.116201 4.255841 -2.332303
15.87389 9.80355 4.92810 0.644679 -0.337719 -0.950987
12.47106 7.05396 8.59790 -4.066247 2.335733 2.415874
15.51116 6.68296 15.65324 -0.388724 -0.353747 0.177074
12.18866 9.87507 10.27031 -2.337855 0.371798 -2.890305
16.31282 9.70936 14.27060 2.218130 -1.328589 2.309237
13.00917 13.74244 15.99177 1.325628 0.147401 -1.263706
15.55918 12.87085 6.47656 0.194445 0.616244 -0.062442
14.10046 14.92517 1.84210 0.321792 0.836129 -0.616780
16.05191 15.64068 4.31557 0.050405 -0.259902 -1.083758
12.71393 12.95807 8.67263 -0.734573 0.014857 0.395272
15.96131 12.85882 15.13242 0.228332 -0.356085 0.237336
12.74253 15.72417 10.85437 0.383119 0.533919 0.236229
15.55641 15.38896 12.82145 0.339841 -0.084658 -0.988354
0.33744 16.97271 1.02429 3.873186 0.440917 -0.143139
3.19386 2.99968 5.51066 3.797863 -1.104037 -0.590932
2.26316 2.50881 0.79799 -4.049239 -0.374737 0.846470
4.97403 5.57966 4.98533 -1.461729 -2.696501 1.998384
5.56407 2.98245 3.19469 -1.217684 7.149072 -0.494296
2.81740 0.57649 7.54409 0.192354 4.124543 0.346794
0.40353 2.59908 7.47455 0.046558 -3.897189 0.564992
0.91898 1.10244 10.22140 2.055917 -2.511885 -2.776048
3.98517 2.09298 12.97831 1.337658 1.946478 3.165467
3.04284 3.05530 9.23575 -3.841387 -0.946912 1.404437
4.06593 4.68600 14.77914 3.082979 3.336855 -3.356625
6.49571 4.10847 12.84507 -2.872425 -0.745007 -3.223730
3.80682 4.98170 11.62631 -0.750939 -3.924210 1.411574
2.18891 0.49753 15.28720 1.354545 2.519578 1.927814
16.53852 2.37338 15.99151 0.199612 -3.974646 -0.842579
0.42155 4.96779 0.90890 3.893355 -1.195982 -0.706267
4.81962 12.47032 4.30287 -3.014058 -1.145579 2.258428
4.24849 10.17190 1.98849 3.643245 0.765469 2.685607
2.09129 10.81434 4.20869 1.890810 -0.926444 -3.846255
3.25116 5.10839 7.45284 2.525121 3.287360 0.846089
1.46346 5.48639 9.85635 3.727753 -1.043219 -0.728459
3.09945 7.77964 14.06654 4.666942 0.001205 1.155291
4.72200 10.71138 14.65493 -3.482563 -0.054867 -2.349692
5.83913 8.26424 12.69794 -3.356430 4.754033 -1.945257
3.28449 9.88935 11.90729 -1.491408 -2.119340 3.575677
2.91022 6.55249 16.80177 -0.201648 -1.691501 -3.834224
0.31291 6.41686 15.16112 -1.777597 -0.544233 4.523447
3.33752 15.05677 5.60985 3.124687 -1.124828 -2.314224
2.44939 14.65109 0.89821 -3.912386 -0.210373 1.291196
5.14057 0.53734 5.29146 -4.357187 -0.988731 1.270502
5.27946 15.27963 3.15180 -0.461622 3.838060 1.076304
2.75355 0.01586 3.15667 0.379480 -3.858577 0.285591
2.36157 12.28229 6.13216 1.987810 2.991753 2.782461
16.84087 13.64847 7.62880 1.050700 -3.317967 -1.830916
3.09621 13.44951 13.37566 2.176419 1.409912 1.665346
4.92232 16.27955 14.17706 -3.725512 1.312933 -1.785903
4.86078 14.87213 11.14078 0.980609 2.171830 1.776851
2.21457 16.42394 12.54090 1.349421 -2.323058 -2.562611
2.05601 11.95408 16.04141 2.220986 3.627485 0.390734
16.70398 14.03957 16.42640 1.612466 -3.937741 -1.222547
6.17170 16.63087 0.52160 1.178644 3.160810 1.978019
9.56473 2.59743 5.26061 -0.733692 2.929676 4.306086
7.90434 2.31274 1.09629 -5.079746 0.389820 -4.247178
10.91026 5.49886 5.57934 -3.841132 -0.982792 0.429164
11.54419 3.33331 3.09662 0.818336 3.601545 0.252034
8.43346 4.95504 3.12242 0.244672 0.161049 0.280230
8.18438 1.43417 7.69217 -3.164613 2.426323 0.075370
5.29551 2.54649 7.90838 -2.111180 -10.105605 3.038137
5.98305 16.76298 8.90998 2.387173 1.358641 2.496015
8.83100 2.86943 13.42735 4.034712 -0.028434 0.459466
7.18047 2.09291 10.55979 -1.154604 2.861597 -2.605280
10.41321 5.74999 13.71939 -2.983594 -0.744893 -1.078444
11.67135 3.31790 11.87509 -1.213407 3.758300 -0.896212
8.97395 4.70767 11.01837 -2.117326 -2.596110 2.873144
8.15538 0.52075 15.38288 0.558776 3.917453 0.881569
6.13628 4.84101 0.50519 2.489729 2.210803 1.329804
8.95735 7.96512 5.66833 3.761076 0.319385 1.374122
6.46195 7.75687 1.65144 -0.215552 1.214986 -3.389739
10.80263 10.47200 6.67341 -2.675134 1.670561 -2.199355
11.26655 9.37708 3.69022 1.124635 -1.130713 3.832152
8.48077 5.58433 7.81694 1.703110 14.881598 7.516845
5.79223 7.00802 7.72072 1.606206 -3.616061 0.042764
6.14287 4.99865 9.87003 4.224255 -0.075611 1.198588
9.69458 8.95063 14.20965 -0.924748 -1.380405 -2.562317
7.89423 7.69928 10.21363 -3.542888 -0.182229 -0.674987
10.89040 11.70085 12.64685 -2.832728 -0.310140 2.351729
10.59900 9.00800 11.05307 0.991871 3.908804 1.719512
7.91877 10.46385 11.86179 1.477850 -3.939789 -0.075586
8.62860 6.65602 16.33954 -2.949216 0.825915 -1.843970
5.69606 7.35939 15.60766 -2.103285 -3.074988 2.246443
6.71151 2.66746 5.42876 4.242554 -2.627218 -1.760293
5.95643 1.15350 3.01000 3.028481 -6.306723 -0.733079
8.21727 12.02310 7.52002 1.081909 3.285570 -0.793652
5.12488 13.11500 7.61299 1.552605 0.599842 -2.603194
9.08527 14.32981 13.26522 4.325969 1.380616 -1.140391
7.57190 14.23395 9.61095 -3.137982 1.669475 -1.723045
10.64591 0.23948 13.46107 -4.028735 0.180589 0.020901
10.75575 15.37370 10.79480 1.587098 1.730257 3.090227
7.80054 16.73304 11.66725 0.792413 -3.542104 -1.247918
9.77105 12.43153 15.46905 -2.046258 2.119086 -3.011211
14.91470 2.59354 5.48868 3.793052 0.314709 -0.263577
13.57651 3.43895 0.49616 -3.136762 -0.806825 1.857533
16.95304 5.10939 5.28527 -3.628496 -0.015531 -0.961655
0.10769 2.79515 3.14035 -0.208715 3.903967 -0.028147
14.55295 4.96065 3.27846 -0.709768 -4.001885 -1.039132
14.97016 0.54236 8.06769 -0.808823 3.729944 -1.416934
13.04258 0.66246 10.66403 0.506474 -2.356070 -2.965513
14.62167 2.52296 13.26712 2.062879 1.715240 2.943814
13.77612 3.38862 9.23520 -2.174219 -1.823720 2.381463
14.32778 5.37106 14.80707 3.285479 0.845013 -1.164685
14.17197 5.35268 11.70626 -1.138794 -4.228115 1.343676
13.59733 0.74058 15.68655 1.438875 3.916133 0.044879
10.82612 2.62656 15.86160 0.699172 -3.227739 -1.179321
12.24274 6.00349 1.66359 4.154794 -0.870602 0.507779
16.88478 8.34238 5.74034 -4.028765 0.345968 -1.710984
14.02404 8.52149 2.48208 -3.254435 -2.542854 0.600763
16.58509 11.57333 5.45172 -3.710454 -0.987608 1.451385
16.25688 9.74134 3.09141 2.537150 1.882764 3.245484
13.95804 9.60671 5.33387 1.521179 -1.434130 -3.238186
10.73308 7.61692 8.16437 -0.463649 -3.546708 -3.677047
11.62415 5.77503 9.82059 3.129428 -2.676779 -0.015672
15.02344 8.54105 15.24389 4.068829 -1.123119 -1.504833
12.60515 9.01821 8.58975 -0.820922 0.878877 3.131143
16.92551 11.19900 15.34021 -3.832935 0.304330 -2.412193
0.84525 8.80239 13.65477 -2.192470 3.271775 -1.352153
15.21010 6.41623 0.51886 -2.724352 2.504481 -2.260950
14.83898 14.34086 5.32046 3.527065 -0.585177 0.612413
13.96631 15.20245 16.92123 -1.520312 -2.750610 1.276625
16.95578 0.05565 5.49098 -3.509194 0.030081 0.081163
0.48627 14.74062 3.40586 -0.417280 4.099391 -0.511696
15.00038 16.35820 2.83900 0.293797 -3.459912 1.011899
14.04563 11.93404 7.52344 0.574159 3.674485 0.092439
11.17295 13.54923 7.62086 0.739127 -3.936022 0.230099
11.95270 11.85603 10.15151 2.142477 -1.218151 -3.099570
16.20274 13.57928 13.32878 -1.779785 2.195111 2.832218
13.63369 14.61679 9.42193 -3.523705 -1.051334 1.190469
16.27152 16.78605 14.08579 -3.389141 0.454965 -0.996396
16.34858 15.64833 11.05652 1.873874 0.686597 3.572107
13.54015 15.32101 12.64012 2.478668 0.946309 -3.211788
14.17142 12.39046 15.48149 1.825914 3.639281 -0.009823
12.03065 14.28441 14.40019 -1.323470 -3.100750 2.022578
2.77961 4.86775 2.92179 -0.208009 -2.618573 0.361321
0.64942 12.32787 1.86324 0.539255 0.690017 -0.181504
5.25541 2.11819 15.97947 0.324122 -2.307769 -0.256121
6.02069 3.95351 7.17188 -2.871163 5.182168 -0.410624
0.60872 11.31121 11.92915 3.938655 0.236278 -0.679108
4.67289 13.55979 16.06543 -0.039439 -0.105392 0.087199
2.13640 15.33723 9.62202 -1.624817 5.241405 1.186027
8.74794 10.79855 4.57902 0.827155 -3.677230 0.970576
8.65332 2.41621 3.14752 -0.676438 -3.108905 -0.229400
7.56174 14.93259 6.49954 1.771170 -2.165785 0.759206
11.91122 0.96119 1.27495 1.294140 -0.032812 -0.587773
12.55991 6.83354 4.66102 -8.420233 5.156479 -2.901570
13.56255 7.36807 10.09475 0.819676 -1.119813 -0.655046
13.63930 9.58224 11.43084 -3.411244 0.996726 0.476664
2.01891 3.93484 15.49428 -0.709780 1.054951 0.215865
0.80833 8.56624 10.60778 0.903125 -0.126821 1.171063
8.30147 4.36709 7.21994 3.048846 -3.061616 -1.212388
6.30839 10.13924 16.65724 -2.618682 -3.430542 -1.212372
8.18224 16.17962 2.73215 -0.194156 -1.129170 -3.204252
7.96873 0.00051 4.90612 -1.142985 2.104690 1.812773
4.05988 7.05560 9.69743 -1.801396 -0.132592 -0.237834
1.30333 3.16690 11.80284 2.075223 -1.045413 -0.747992
7.42146 6.80392 13.34832 1.805817 0.314087 1.263502
4.86710 9.23880 5.08128 -1.469172 -0.144324 1.064219
2.03117 9.37069 1.27231 -1.699005 -1.650656 0.517128
15.50837 6.31312 7.96779 0.246327 -0.749529 0.482904
1.59241 7.89383 7.67014 -0.895663 -1.231743 -0.307017
1.01888 10.76888 8.69624 -0.625779 0.827865 -0.803764
2.84414 13.68816 9.03173 2.909479 -6.730624 -3.090086
7.43315 10.75343 2.64652 -1.692119 -1.402170 -2.891323
7.04480 11.96894 0.19053 2.432894 5.179962 2.006702
9.76775 12.84050 4.73481 4.308071 5.906472 0.693711
8.09504 15.12695 16.16761 1.393710 -0.933947 0.594688
15.14240 13.10800 2.19076 0.674218 0.640703 -1.019100
5.32997 9.80841 9.85133 -0.259218 1.047905 0.697234
7.01016 12.79167 13.81905 -0.790087 -2.103483 -0.243291
12.11901 14.73072 2.60904 -0.625188 2.196957 0.770958
11.72536 1.30443 7.69639 0.759713 0.098876 -1.266402
0.10076 4.74480 13.15747 -3.099575 1.626283 1.719361
14.17719 6.67770 4.84254 13.412870 -0.715726 1.471506
15.30014 10.50444 12.58034 -0.181963 0.835417 4.540753
12.78557 8.35702 16.47353 0.764700 0.590877 -0.011344
11.62343 12.89862 0.35526 0.227977 0.202667 0.533208
3.27799 5.43354 2.15159 0.590280 0.187895 -0.685112
1.69745 12.45748 2.11610 1.573534 -0.612553 -0.244131
4.61903 2.41025 16.83213 -0.010652 -0.192915 -0.018903
2.22288 5.59137 3.49919 -0.461121 0.268524 0.644000
0.25370 11.66450 1.10775 0.181364 -1.216414 -1.313766
5.57431 3.01590 15.46214 0.168424 0.311391 -0.273379
6.09759 8.98262 4.66291 0.572751 0.282032 -0.671688
2.27782 10.09854 0.17864 -0.256212 0.869628 -0.090873
15.01653 7.46487 8.52037 0.544163 0.097715 -0.908738
2.43917 8.88565 7.40613 0.886608 -0.114036 0.064837
2.02028 10.46802 9.57471 0.251439 1.018104 -0.592962
3.98215 12.97378 9.13781 0.908562 -1.546257 -0.651815
6.92681 11.99876 2.87814 -0.449719 -0.357241 0.058723
7.27681 12.53964 1.34938 1.160121 2.634759 0.504521
8.51109 13.23584 4.53488 -0.310265 -0.037727 0.333790
6.98835 15.70179 15.68620 -0.365478 -0.800790 -0.440043
14.43555 12.31349 2.95819 -1.255704 -0.096784 0.657078
5.89456 10.04079 8.65467 0.886714 -0.134835 0.022771
6.88385 13.93690 13.15751 0.292380 0.757493 0.354029
11.94548 13.48767 3.05161 0.647009 -0.447928 -0.038476
10.64671 1.04107 8.43223 -0.027940 -0.114102 0.921975
0.34211 5.84241 12.43159 -0.554666 0.402955 -0.235435
13.53154 5.52637 5.11305 3.781561 -2.546522 2.009663
16.00498 10.25971 11.50080 0.643127 -0.622158 -0.031902
11.49349 8.10991 16.36268 -0.965109 -0.687325 0.588534
11.72939 11.56458 0.28030 0.398477 -0.350582 -0.753998
6.97413 4.06383 6.73438 -2.063544 0.307607 -0.724238
6.04977 3.78326 8.24508 1.019222 2.319345 0.829954
5.55034 3.09970 6.66693 -0.016212 1.985686 -2.583738
16.96530 11.45554 12.73813 -0.197100 1.069388 1.110788
1.38715 12.07395 11.97513 0.427661 0.333358 -0.078191
0.07432 11.41684 11.00832 -0.227447 0.426205 -0.760783
5.73585 13.51249 15.74931 -0.969507 0.277339 0.045124
4.30585 14.59885 16.02468 -0.085431 -0.186164 -0.135369
4.61088 13.21471 0.10700 -0.077797 0.068536 -0.017958
1.48421 14.58775 9.19216 -2.540440 1.295908 0.527779
2.51535 16.00577 8.83565 0.005809 0.236265 0.030163
2.98343 14.88217 10.14235 0.180230 1.955203 2.082303
7.85591 10.28021 4.26905 -0.243361 -1.158881 1.321610
8.48022 11.47447 5.34564 -1.245760 -0.599524 1.063182
9.16544 11.39132 3.74795 -0.372567 -1.613479 -0.074101
9.56598 2.39726 3.75361 -0.049725 -0.808207 -0.990483
8.81384 1.85986 2.21395 0.731357 -0.002652 0.657732
8.41029 3.45865 2.98678 0.824129 0.102598 0.097607
6.93136 15.50878 7.13541 -1.444687 0.669912 1.438238
7.35026 14.08151 5.84145 -0.475527 -0.707051 0.028312
6.96089 15.45434 5.74629 -0.383371 0.416397 -0.494471
12.61254 1.13173 2.11630 -0.229364 -0.052594 -0.273477
10.93030 1.29624 1.52569 -0.903443 0.312323 0.332062
11.90017 16.89891 1.02429 -0.085595 -0.207035 -0.149303
13.04294 6.08521 3.98760 -3.673797 -0.218829 -2.336174
12.91843 6.74765 5.70326 -3.384079 0.733051 1.721977
11.47335 6.69302 4.67039 -0.943805 -0.590840 0.198023
14.08189 8.28738 9.96133 0.719439 0.144407 -0.653102
12.92667 7.42985 10.97655 -0.491363 -0.478651 -0.383929
14.25151 6.55796 10.20671 0.610592 -0.658332 0.339490
13.42195 10.09399 12.40628 -1.118785 -0.490396 -1.207168
13.79900 8.55112 11.61741 0.253488 -0.255014 0.978611
14.52207 9.99537 10.99864 -0.538158 0.099078 -1.727146
2.25335 4.20801 14.45976 -0.529120 -0.280964 0.377817
2.89804 3.58206 16.01342 0.078376 -0.050854 0.064158
1.25983 3.17613 15.51335 -0.868205 -0.157326 -0.177715
1.36197 7.62282 10.55847 -0.304396 -0.153995 0.196153
16.74104 8.36385 10.69210 -0.274377 -0.153050 0.022004
1.01474 9.08002 9.66101 -0.389065 -0.804154 0.508385
7.87475 5.14282 6.52439 -0.535977 -1.655553 -3.587367
7.70736 4.29065 8.14775 -0.468878 -2.960990 0.978066
9.40862 4.56026 7.41096 2.046905 -3.285877 -1.485019
5.67142 11.04639 16.41865 -0.193375 -2.285531 -0.528779
7.35622 10.35091 16.45542 0.249529 -1.681350 -0.652123
5.96271 9.31701 16.04336 -0.252541 -0.603842 -0.470452
8.72391 15.97025 1.80749 -0.022616 -0.255011 -0.450598
8.66205 0.01552 3.21382 0.272167 -0.195583 -1.025298
8.23006 15.30972 3.37600 0.462964 -0.432591 -0.229632
9.01989 16.92265 4.69096 0.555023 -0.261130 0.713091
7.41991 16.14592 4.49696 0.091676 0.612860 0.693527
7.82193 0.05698 5.97425 0.125345 0.245428 0.405336
4.82900 6.31732 9.81554 0.025490 -0.367698 0.412546
4.46142 7.90109 9.14264 -0.340532 -0.138504 0.123859
3.67699 7.35191 10.68011 0.059119 0.138140 0.036488
1.42649 2.09098 11.66137 0.359324 0.111915 -0.095957
1.59444 3.37527 12.84715 0.275563 -0.471055 -0.690991
0.27102 3.44335 11.62236 0.176227 -0.586520 -0.631589
6.56215 6.89879 14.03160 0.674608 -0.026766 -0.446009
7.42355 7.54629 12.53648 0.890646 -0.697030 0.602849
7.42827 5.84994 12.89109 0.153211 -1.107047 -0.285169
-----------------------------------------------------------------------------------
total drift: 0.034918 0.028517 -0.060656
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.7791556658 eV
energy without entropy= -1800.7275557719 energy(sigma->0) = -1800.76195570
d Force = 0.4275293E-01[ 0.427E-01, 0.428E-01] d Energy = 0.4274255E-01 0.104E-04
d Force =-0.3188605E-01[-0.320E-01,-0.318E-01] d Ewald =-0.3188612E-01 0.735E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.42E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 122 -------------------------------------------
--------------------------------------------
Iteration 122( 1) number of electron 1312.0000236 magnetization
--------------------------------------------
Iteration 122( 2) number of electron 1312.0000236 magnetization
--------------------------------------------
Iteration 122( 3) number of electron 1312.0000236 magnetization
--------------------------------------------
Iteration 122( 4) number of electron 1312.0000236 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.1992877 -504.7177602 -540.6055465 -5.5164674 -3.7142668 38.7022739
in kB -172.9031710 -164.5933958 -176.2967537 -1.7989739 -1.2112587 12.6211899
external PRESSURE = -171.2644402 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.27 kB
total pressure = -168.00 kB
Total+kin. -169.545 -161.272 -173.171 -2.112 -0.951 12.640
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12431 1.34078 16.78506 0.184647 -0.671680 0.032241
4.13727 1.63331 6.54892 -2.237851 -0.930235 -1.440382
1.37895 3.74759 1.97389 -1.199243 -0.291423 -0.718136
4.15832 4.05769 4.13632 0.865432 0.481337 1.272952
1.77549 1.76784 8.61693 -0.012493 0.955325 0.074607
4.08981 1.03170 14.66366 -0.955028 -0.753985 -1.349482
2.40366 4.12998 10.64679 0.737025 0.899041 -1.596508
4.57853 3.98431 13.03339 0.275021 -0.073953 -0.431777
1.39638 5.47974 16.38659 -1.162848 1.106954 0.737059
4.99624 5.44519 6.84392 -2.463427 1.377921 -1.076330
0.97908 10.59807 2.66089 -0.655262 -0.132776 2.211706
3.99465 10.73374 3.83848 -1.141451 1.020843 -1.795138
2.63113 6.34750 8.69342 0.754614 -2.352881 -0.133009
3.99861 6.59637 15.27493 -0.757442 0.363752 0.527401
1.39882 9.61910 12.04490 1.140205 -0.676778 1.724829
4.21296 9.19357 13.33996 -0.230979 0.329551 -0.587008
1.24270 13.26340 0.27395 -0.175830 1.171153 -0.986772
4.00942 13.25889 5.88295 -1.367987 -0.482063 -0.229146
1.52647 15.85458 2.12590 -0.325653 0.229800 -0.120121
4.10358 16.17408 4.30075 -0.337799 0.057013 -0.378063
1.48817 12.63325 7.77563 -0.660680 -0.309249 -3.302441
3.63171 12.44687 15.00141 -1.535150 -0.797254 -1.354453
1.20542 16.34068 10.87236 -2.733400 2.454363 2.568817
3.83531 15.29533 12.83374 -0.672327 -0.111252 0.260680
6.87830 1.21235 16.74702 0.832003 -0.848013 0.197934
8.16562 2.78625 6.40683 1.717826 -4.914383 -1.565219
7.01195 3.81210 2.00418 -0.708677 0.363887 -1.060407
10.05822 4.15638 4.24749 0.567102 -0.115777 -0.425393
6.64974 1.48737 8.77366 0.989654 -1.233096 1.380028
9.64320 1.55960 14.56468 0.084254 0.131269 -0.399313
7.18989 3.98495 11.03415 0.126515 -0.618272 0.461702
9.97757 4.17277 12.52878 0.308561 0.335707 0.182417
6.73053 6.66264 0.02245 0.719905 -0.252864 0.591920
9.77664 6.67391 6.79565 1.927461 2.947001 -0.269077
6.05846 9.64989 1.45605 -2.225932 -1.600683 0.391304
10.02210 9.58433 5.20762 0.970351 -0.441258 0.524877
7.09495 6.38534 8.92597 -1.895648 1.624999 1.456152
8.98943 7.03113 14.35613 2.007811 -0.047867 0.726389
6.78088 9.00747 11.19301 2.195325 0.092749 0.592362
9.74012 10.00090 12.45597 0.155602 -0.303249 -0.556194
8.04822 13.04898 15.66735 2.386073 0.960290 -0.780814
10.01616 12.21562 6.76297 0.475671 -0.224803 2.920306
6.37862 16.55792 2.34531 -1.603547 0.380666 -1.302722
7.28076 1.58561 4.11680 -1.996240 0.055711 0.063334
7.09540 13.61489 7.76523 0.346238 -1.836976 1.856323
10.46433 13.17102 13.94019 0.128438 -0.217910 0.221312
6.57785 15.69409 10.38945 0.712242 -0.882414 -0.515788
9.59405 15.92089 12.30634 0.405999 -0.353834 0.005577
12.48516 1.94906 16.78244 0.821563 1.015312 -1.357910
16.02453 1.43840 6.61733 0.301792 -0.082626 0.288266
12.97296 4.37014 2.17226 -0.667216 -0.476854 -1.638825
15.86358 3.83976 4.27312 1.263400 -0.260976 0.296706
13.43836 1.47179 8.95087 1.395471 0.183916 2.368424
15.24574 1.38178 14.76126 -0.688338 -0.563250 0.053964
12.79699 4.42298 10.67423 -0.631577 0.453727 -0.236485
14.98661 4.45777 13.25773 -2.405656 0.698405 0.198958
13.58872 7.26140 1.11515 0.678093 -0.907956 1.189255
15.95532 6.64855 5.90701 4.237065 0.600612 0.234089
12.95607 8.57806 4.05740 0.111707 4.260551 -2.337447
15.87394 9.80351 4.92812 0.644470 -0.336284 -0.951941
12.47099 7.05400 8.59788 -4.064010 2.334801 2.414904
15.51118 6.68297 15.65321 -0.388972 -0.353351 0.177218
12.18865 9.87509 10.27029 -2.338984 0.371323 -2.889432
16.31287 9.70935 14.27057 2.218289 -1.327952 2.310400
13.00917 13.74243 15.99175 1.322471 0.146422 -1.258169
15.55919 12.87082 6.47655 0.194113 0.618376 -0.063937
14.10049 14.92515 1.84208 0.314954 0.835374 -0.615849
16.05193 15.64067 4.31561 0.046651 -0.259641 -1.087050
12.71389 12.95808 8.67266 -0.733189 0.014661 0.394670
15.96127 12.85880 15.13241 0.224731 -0.356066 0.239314
12.74255 15.72416 10.85436 0.383052 0.534118 0.237355
15.55641 15.38897 12.82146 0.339810 -0.085191 -0.988197
0.33744 16.97272 1.02433 3.873799 0.441133 -0.143805
3.19391 2.99973 5.51069 3.797582 -1.104804 -0.590760
2.26309 2.50879 0.79794 -4.049051 -0.375328 0.846280
4.97403 5.57957 4.98534 -1.461866 -2.696159 1.997352
5.56400 2.98250 3.19473 -1.218872 7.148004 -0.492815
2.81741 0.57650 7.54408 0.192747 4.124535 0.346606
0.40353 2.59901 7.47462 0.046801 -3.897000 0.564993
0.91894 1.10241 10.22140 2.056299 -2.510906 -2.776213
3.98517 2.09297 12.97834 1.337286 1.946282 3.165434
3.04282 3.05528 9.23577 -3.841544 -0.947181 1.404201
4.06593 4.68610 14.77913 3.082503 3.336502 -3.356245
6.49566 4.10847 12.84505 -2.872240 -0.745055 -3.223810
3.80677 4.98171 11.62635 -0.750657 -3.924636 1.411474
2.18893 0.49750 15.28717 1.354833 2.519400 1.927860
16.53861 2.37337 15.99148 0.199706 -3.974999 -0.842262
0.42159 4.96779 0.90891 3.892934 -1.196100 -0.706015
4.81960 12.47037 4.30292 -3.013874 -1.145249 2.258433
4.24844 10.17196 1.98854 3.643613 0.765419 2.685550
2.09131 10.81435 4.20866 1.891278 -0.926439 -3.845848
3.25114 5.10843 7.45283 2.525401 3.286969 0.845987
1.46348 5.48640 9.85638 3.728114 -1.043864 -0.728456
3.09950 7.77967 14.06652 4.666895 0.001223 1.155642
4.72201 10.71144 14.65498 -3.482937 -0.054368 -2.349501
5.83908 8.26433 12.69787 -3.354443 4.751941 -1.943935
3.28450 9.88937 11.90729 -1.491871 -2.119638 3.575864
2.91021 6.55244 16.80171 -0.201570 -1.690833 -3.833483
0.31292 6.41686 15.16121 -1.778138 -0.544216 4.522460
3.33757 15.05683 5.60983 3.124654 -1.124894 -2.314572
2.44942 14.65102 0.89822 -3.912365 -0.209515 1.291200
5.14053 0.53742 5.29146 -4.357408 -0.988834 1.270720
5.27949 15.27967 3.15176 -0.462293 3.837825 1.076655
2.75357 0.01579 3.15658 0.379767 -3.858221 0.286110
2.36154 12.28230 6.13218 1.988568 2.992071 2.781598
16.84085 13.64842 7.62880 1.050903 -3.317863 -1.830725
3.09621 13.44955 13.37566 2.176324 1.410295 1.665290
4.92233 16.27962 14.17701 -3.726315 1.312860 -1.785710
4.86081 14.87214 11.14085 0.980005 2.172309 1.776164
2.21456 16.42392 12.54085 1.349796 -2.323093 -2.562287
2.05603 11.95408 16.04143 2.221014 3.627233 0.390816
16.70403 14.03953 16.42640 1.613883 -3.937142 -1.222305
6.17172 16.63093 0.52155 1.178045 3.160854 1.978516
9.56467 2.59743 5.26070 -0.734212 2.928872 4.304722
7.90432 2.31276 1.09622 -5.079402 0.389322 -4.246643
10.91024 5.49885 5.57928 -3.838514 -0.979186 0.428305
11.54418 3.33332 3.09661 0.819414 3.601926 0.250998
8.43348 4.95504 3.12246 0.244865 0.159444 0.279913
8.18440 1.43422 7.69225 -3.165165 2.425972 0.075058
5.29553 2.54641 7.90840 -2.108999 -10.105589 3.036911
5.98308 16.76311 8.90995 2.386849 1.357518 2.496481
8.83098 2.86946 13.42739 4.034771 -0.028519 0.459144
7.18045 2.09293 10.55980 -1.154908 2.861258 -2.605715
10.41321 5.75001 13.71938 -2.983322 -0.745341 -1.078510
11.67137 3.31792 11.87509 -1.213539 3.758345 -0.896123
8.97394 4.70763 11.01835 -2.117208 -2.595930 2.873407
8.15542 0.52079 15.38288 0.558647 3.917608 0.881152
6.13629 4.84100 0.50520 2.489430 2.211864 1.328519
8.95730 7.96507 5.66834 3.761589 0.319754 1.374142
6.46197 7.75690 1.65143 -0.215186 1.214563 -3.389227
10.80262 10.47201 6.67336 -2.674597 1.669974 -2.198457
11.26654 9.37708 3.69017 1.124143 -1.131186 3.833190
8.48069 5.58438 7.81699 1.698306 14.864414 7.510239
5.79222 7.00796 7.72074 1.606908 -3.615479 0.043275
6.14282 4.99866 9.87007 4.225131 -0.075433 1.198226
9.69457 8.95059 14.20969 -0.925052 -1.381478 -2.561755
7.89423 7.69930 10.21365 -3.542418 -0.183304 -0.675710
10.89044 11.70085 12.64686 -2.832902 -0.311099 2.350170
10.59899 9.00802 11.05304 0.992222 3.908365 1.719037
7.91876 10.46381 11.86173 1.477816 -3.940088 -0.075696
8.62864 6.65599 16.33949 -2.949068 0.826147 -1.843323
5.69606 7.35935 15.60762 -2.102943 -3.074490 2.246924
6.71157 2.66747 5.42879 4.242268 -2.628242 -1.761381
5.95650 1.15340 3.00994 3.028044 -6.304392 -0.732366
8.21732 12.02302 7.51997 1.082102 3.285676 -0.792877
5.12486 13.11500 7.61298 1.553683 0.599748 -2.603862
9.08528 14.32991 13.26522 4.324484 1.381681 -1.141778
7.57190 14.23392 9.61104 -3.137945 1.669890 -1.723649
10.64590 0.23950 13.46104 -4.028954 0.180860 0.020732
10.75576 15.37364 10.79490 1.587160 1.730498 3.089065
7.80052 16.73300 11.66725 0.792174 -3.541877 -1.248551
9.77099 12.43158 15.46899 -2.047826 2.118537 -3.010709
14.91478 2.59351 5.48866 3.793211 0.315299 -0.263217
13.57648 3.43889 0.49612 -3.136125 -0.805077 1.857685
16.95303 5.10936 5.28530 -3.632304 -0.009847 -0.961317
0.10778 2.79511 3.14042 -0.208771 3.904247 -0.028881
14.55294 4.96056 3.27843 -0.709490 -4.000707 -1.038618
14.97015 0.54231 8.06764 -0.808685 3.730311 -1.416337
13.04257 0.66243 10.66399 0.506604 -2.356236 -2.965254
14.62170 2.52298 13.26722 2.062784 1.715116 2.943242
13.77604 3.38865 9.23513 -2.173610 -1.823591 2.381790
14.32784 5.37106 14.80711 3.285222 0.845164 -1.164923
14.17200 5.35271 11.70625 -1.139132 -4.228498 1.343982
13.59725 0.74068 15.68654 1.440170 3.916148 0.043808
10.82614 2.62653 15.86165 0.698474 -3.226927 -1.180193
12.24273 6.00351 1.66363 4.154687 -0.870376 0.507373
16.88475 8.34233 5.74034 -4.028646 0.344454 -1.710927
14.02399 8.52158 2.48212 -3.253418 -2.543742 0.601081
16.58502 11.57340 5.45171 -3.709941 -0.988616 1.451921
16.25685 9.74136 3.09146 2.537458 1.882167 3.245749
13.95807 9.60665 5.33388 1.521109 -1.436941 -3.237882
10.73304 7.61690 8.16438 -0.464607 -3.546429 -3.676687
11.62416 5.77497 9.82059 3.129491 -2.676667 -0.015154
15.02350 8.54106 15.24389 4.069051 -1.123984 -1.504854
12.60515 9.01822 8.58974 -0.820649 0.878030 3.131234
16.92547 11.19901 15.34022 -3.831889 0.303090 -2.413076
0.84527 8.80239 13.65475 -2.192790 3.271875 -1.352140
15.21004 6.41624 0.51880 -2.723966 2.504588 -2.260114
14.83899 14.34083 5.32046 3.527886 -0.586024 0.613806
13.96629 15.20242 16.92134 -1.517825 -2.749019 1.274367
16.95576 0.05567 5.49098 -3.508134 0.030498 0.082045
0.48626 14.74069 3.40590 -0.415197 4.098798 -0.512193
15.00041 16.35812 2.83896 0.297170 -3.458309 1.013714
14.04557 11.93410 7.52346 0.573790 3.673944 0.093163
11.17295 13.54920 7.62084 0.738445 -3.936413 0.230928
11.95278 11.85607 10.15155 2.142251 -1.217748 -3.100207
16.20275 13.57933 13.32882 -1.779297 2.195793 2.830565
13.63362 14.61677 9.42190 -3.523821 -1.051578 1.190638
16.27146 16.78608 14.08572 -3.388783 0.455275 -0.996272
16.34856 15.64840 11.05652 1.874095 0.686343 3.572503
13.54015 15.32107 12.64006 2.478273 0.946023 -3.212054
14.17141 12.39048 15.48151 1.829378 3.637597 -0.012011
12.03062 14.28440 14.40019 -1.324717 -3.099493 2.018382
2.77966 4.86772 2.92182 -0.209603 -2.619437 0.360502
0.64954 12.32789 1.86324 0.539104 0.688326 -0.182500
5.25543 2.11815 15.97948 0.321131 -2.307448 -0.253097
6.02071 3.95368 7.17182 -2.876237 5.176473 -0.410961
0.60880 11.31123 11.92915 3.946874 0.234915 -0.685764
4.67284 13.55978 16.06534 -0.036289 -0.101278 0.089905
2.13638 15.33731 9.62204 -1.621900 5.243763 1.191266
8.74799 10.79846 4.57907 0.828144 -3.682121 0.963409
8.65336 2.41614 3.14745 -0.674456 -3.108814 -0.229223
7.56175 14.93254 6.49952 1.770271 -2.168407 0.752749
11.91126 0.96119 1.27493 1.302128 -0.033862 -0.588229
12.55976 6.83349 4.66096 -8.383965 5.153044 -2.899647
13.56257 7.36805 10.09480 0.810530 -1.122281 -0.654894
13.63928 9.58222 11.43081 -3.415436 1.003568 0.483572
2.01891 3.93481 15.49421 -0.710300 1.058967 0.216145
0.80828 8.56624 10.60781 0.904321 -0.128886 1.167844
8.30153 4.36707 7.21995 3.053158 -3.049135 -1.209090
6.30841 10.13916 16.65723 -2.623136 -3.425975 -1.213760
8.18224 16.17968 2.73214 -0.195346 -1.130893 -3.207019
7.96872 0.00040 4.90620 -1.147704 2.106803 1.809124
4.05992 7.05556 9.69748 -1.805619 -0.129909 -0.238556
1.30343 3.16695 11.80278 2.076894 -1.047194 -0.743149
7.42139 6.80385 13.34835 1.805546 0.323325 1.266109
4.86717 9.23881 5.08122 -1.472267 -0.143517 1.065656
2.03121 9.37065 1.27239 -1.699282 -1.649440 0.516260
15.50834 6.31309 7.96780 0.244945 -0.744937 0.484546
1.59240 7.89382 7.67013 -0.895926 -1.231966 -0.306774
1.01886 10.76886 8.69621 -0.621473 0.827675 -0.800317
2.84421 13.68814 9.03170 2.916921 -6.736243 -3.088076
7.43315 10.75346 2.64652 -1.695169 -1.398032 -2.889568
7.04481 11.96897 0.19051 2.431124 5.176788 2.003520
9.76776 12.84051 4.73484 4.308965 5.907023 0.695310
8.09502 15.12699 16.16762 1.393117 -0.934400 0.594305
15.14238 13.10800 2.19068 0.679076 0.642411 -1.022156
5.32991 9.80840 9.85136 -0.258534 1.047873 0.695894
7.01020 12.79165 13.81908 -0.790114 -2.105572 -0.242809
12.11898 14.73074 2.60900 -0.622435 2.199653 0.771360
11.72536 1.30449 7.69638 0.760066 0.099346 -1.266210
0.10075 4.74485 13.15749 -3.097105 1.624093 1.718443
14.17726 6.67768 4.84256 13.380324 -0.724654 1.461636
15.30020 10.50445 12.58036 -0.186480 0.837456 4.542156
12.78559 8.35699 16.47354 0.768178 0.591464 -0.010673
11.62348 12.89864 0.35524 0.230110 0.202083 0.532188
3.27772 5.43371 2.15159 0.591443 0.187771 -0.685727
1.69763 12.45742 2.11596 1.573668 -0.612951 -0.243989
4.61902 2.41012 16.83231 -0.008730 -0.193444 -0.022108
2.22282 5.59127 3.49912 -0.461876 0.268866 0.645431
0.25421 11.66422 1.10772 0.181687 -1.215339 -1.313451
5.57422 3.01585 15.46210 0.168515 0.312120 -0.273307
6.09749 8.98262 4.66276 0.575782 0.281367 -0.672784
2.27761 10.09869 0.17875 -0.256185 0.868869 -0.090660
15.01660 7.46513 8.52047 0.545867 0.093045 -0.911113
2.43922 8.88558 7.40618 0.886873 -0.113419 0.064708
2.02061 10.46817 9.57468 0.247166 1.018434 -0.596055
3.98229 12.97353 9.13761 0.901891 -1.545685 -0.654042
6.92676 11.99902 2.87803 -0.447464 -0.361384 0.057246
7.27680 12.53977 1.34917 1.160305 2.635986 0.507220
8.51114 13.23580 4.53485 -0.310980 -0.037711 0.334003
6.98821 15.70152 15.68617 -0.365364 -0.800275 -0.439961
14.43574 12.31349 2.95800 -1.258532 -0.099770 0.660196
5.89449 10.04082 8.65463 0.885985 -0.135076 0.024128
6.88350 13.93666 13.15740 0.292109 0.759598 0.353192
11.94554 13.48770 3.05153 0.647044 -0.449233 -0.039062
10.64677 1.04075 8.43214 -0.028213 -0.114383 0.922394
0.34179 5.84249 12.43157 -0.554234 0.403342 -0.235959
13.53182 5.52625 5.11333 3.777781 -2.542679 2.005482
16.00501 10.25978 11.50103 0.645748 -0.623711 -0.037123
11.49369 8.10964 16.36255 -0.968591 -0.688080 0.588301
11.72964 11.56461 0.28015 0.397996 -0.350822 -0.754756
6.97392 4.06376 6.73410 -2.058576 0.309382 -0.724192
6.04946 3.78357 8.24506 1.018604 2.317286 0.828144
5.55036 3.09995 6.66661 -0.016575 1.987664 -2.578624
16.96588 11.45576 12.73808 -0.206281 1.070507 1.121490
1.38730 12.07393 11.97501 0.427948 0.332745 -0.078507
0.07430 11.41704 11.00853 -0.229324 0.426266 -0.764344
5.73598 13.51256 15.74931 -0.973749 0.277773 0.045699
4.30569 14.59895 16.02494 -0.083937 -0.190035 -0.135860
4.61090 13.21455 0.10693 -0.077816 0.068947 -0.019473
1.48415 14.58793 9.19215 -2.536426 1.297164 0.529005
2.51546 16.00600 8.83572 0.003837 0.232603 0.033455
2.98346 14.88260 10.14274 0.172334 1.955764 2.074720
7.85589 10.28025 4.26931 -0.242996 -1.160046 1.320595
8.48020 11.47425 5.34542 -1.246506 -0.592872 1.070620
9.16549 11.39140 3.74804 -0.373089 -1.615186 -0.073358
9.56600 2.39711 3.75367 -0.050461 -0.809382 -0.990613
8.81389 1.85958 2.21390 0.730830 0.000190 0.659707
8.41070 3.45877 2.98711 0.820969 0.102759 0.094286
6.93140 15.50866 7.13533 -1.446764 0.671303 1.440206
7.35028 14.08124 5.84154 -0.475058 -0.703598 0.030398
6.96081 15.45435 5.74618 -0.380435 0.413532 -0.491458
12.61275 1.13171 2.11633 -0.232612 -0.053215 -0.276967
10.93050 1.29642 1.52547 -0.908056 0.313570 0.334047
11.90018 16.89889 1.02424 -0.085669 -0.205536 -0.148627
13.04275 6.08499 3.98736 -3.672400 -0.217912 -2.330965
12.91805 6.74792 5.70348 -3.377909 0.728634 1.723371
11.47312 6.69298 4.67055 -0.948286 -0.592061 0.202591
14.08181 8.28718 9.96138 0.723051 0.150935 -0.653544
12.92651 7.42985 10.97651 -0.490439 -0.477878 -0.384214
14.25130 6.55794 10.20684 0.613674 -0.661502 0.339494
13.42168 10.09405 12.40640 -1.116198 -0.491773 -1.210899
13.79926 8.55139 11.61759 0.253609 -0.263584 0.978919
14.52183 9.99536 10.99862 -0.531617 0.102726 -1.729110
2.25325 4.20817 14.45972 -0.528353 -0.281361 0.377761
2.89791 3.58217 16.01350 0.080932 -0.051934 0.064327
1.25989 3.17618 15.51329 -0.870399 -0.159620 -0.177783
1.36207 7.62287 10.55810 -0.305539 -0.152980 0.198183
16.74100 8.36371 10.69199 -0.273905 -0.152897 0.022051
1.01480 9.07990 9.66098 -0.389772 -0.802592 0.508968
7.87449 5.14268 6.52391 -0.530153 -1.658300 -3.577737
7.70720 4.29000 8.14778 -0.462740 -2.954532 0.973257
9.40924 4.56005 7.41067 2.033244 -3.281943 -1.484743
5.67100 11.04630 16.41838 -0.186439 -2.289568 -0.526075
7.35621 10.35079 16.45518 0.248123 -1.680636 -0.651945
5.96258 9.31681 16.04362 -0.252469 -0.604083 -0.470609
8.72398 15.97032 1.80749 -0.023513 -0.255211 -0.449965
8.66225 0.01541 3.21367 0.272601 -0.192657 -1.022072
8.23004 15.30978 3.37590 0.463163 -0.433695 -0.228577
9.01981 16.92258 4.69121 0.557910 -0.261977 0.711204
7.41974 16.14592 4.49695 0.092678 0.613289 0.693738
7.82181 0.05696 5.97422 0.124725 0.245273 0.408261
4.82897 6.31740 9.81558 0.028543 -0.371089 0.412999
4.46137 7.90089 9.14240 -0.340347 -0.137316 0.125148
3.67690 7.35179 10.68017 0.060012 0.138930 0.035391
1.42645 2.09095 11.66153 0.358672 0.112333 -0.097203
1.59484 3.37501 12.84715 0.273543 -0.469076 -0.692016
0.27119 3.44347 11.62231 0.173061 -0.585668 -0.631276
6.56218 6.89882 14.03185 0.675320 -0.026001 -0.448979
7.42396 7.54597 12.53618 0.888211 -0.696606 0.604931
7.42819 5.85009 12.89120 0.153038 -1.115810 -0.287992
-----------------------------------------------------------------------------------
total drift: 0.037341 0.025034 -0.060916
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.8222188014 eV
energy without entropy= -1800.7714206875 energy(sigma->0) = -1800.80528610
d Force = 0.4308021E-01[ 0.430E-01, 0.431E-01] d Energy = 0.4306314E-01 0.171E-04
d Force =-0.3131704E-01[-0.314E-01,-0.312E-01] d Ewald =-0.3131660E-01-0.440E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.42E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 123 -------------------------------------------
--------------------------------------------
Iteration 123( 1) number of electron 1312.0000236 magnetization
--------------------------------------------
Iteration 123( 2) number of electron 1312.0000236 magnetization
--------------------------------------------
Iteration 123( 3) number of electron 1312.0000236 magnetization
--------------------------------------------
Iteration 123( 4) number of electron 1312.0000236 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.2364798 -504.7478798 -540.6543894 -5.5133386 -3.7207054 38.6573921
in kB -172.9152997 -164.6032181 -176.3126819 -1.7979536 -1.2133584 12.6065535
external PRESSURE = -171.2770666 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.28 kB
total pressure = -168.00 kB
Total+kin. -169.549 -161.269 -173.181 -2.114 -0.951 12.627
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12433 1.34071 16.78508 0.184113 -0.670995 0.032312
4.13723 1.63330 6.54894 -2.236003 -0.928982 -1.439153
1.37891 3.74756 1.97389 -1.198416 -0.291344 -0.717271
4.15830 4.05770 4.13629 0.866405 0.481832 1.273712
1.77549 1.76784 8.61698 -0.013013 0.955415 0.074595
4.08977 1.03169 14.66367 -0.954358 -0.753733 -1.349480
2.40367 4.12994 10.64678 0.737960 0.900485 -1.597686
4.57847 3.98433 13.03334 0.275682 -0.073391 -0.431547
1.39639 5.47973 16.38663 -1.162837 1.106537 0.735714
4.99626 5.44517 6.84388 -2.465034 1.380235 -1.076622
0.97907 10.59809 2.66089 -0.655484 -0.132153 2.212701
3.99467 10.73376 3.83849 -1.142259 1.020417 -1.795543
2.63115 6.34755 8.69343 0.754899 -2.354567 -0.132723
3.99863 6.59640 15.27492 -0.757956 0.362543 0.526408
1.39877 9.61907 12.04486 1.141652 -0.676318 1.725372
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14.08173 8.28697 9.96142 0.726594 0.157949 -0.654365
12.92636 7.42984 10.97646 -0.489784 -0.477220 -0.384539
14.25110 6.55791 10.20697 0.616810 -0.664872 0.339482
13.42140 10.09412 12.40651 -1.113325 -0.494608 -1.217652
13.79952 8.55165 11.61777 0.253544 -0.271682 0.979186
14.52160 9.99535 10.99861 -0.526237 0.106233 -1.730044
2.25315 4.20833 14.45968 -0.527554 -0.281789 0.377895
2.89779 3.58229 16.01357 0.083431 -0.052979 0.064464
1.25995 3.17622 15.51324 -0.872422 -0.161745 -0.177804
1.36216 7.62292 10.55772 -0.306590 -0.152131 0.200188
16.74096 8.36358 10.69188 -0.273552 -0.152794 0.022087
1.01487 9.07978 9.66094 -0.390450 -0.801001 0.509445
7.87423 5.14254 6.52343 -0.524587 -1.660762 -3.568104
7.70705 4.28935 8.14780 -0.456278 -2.948038 0.968329
9.40985 4.55983 7.41038 2.018997 -3.278207 -1.484287
5.67059 11.04621 16.41811 -0.180046 -2.293474 -0.522975
7.35620 10.35067 16.45494 0.247759 -1.679568 -0.651471
5.96244 9.31660 16.04388 -0.251821 -0.604132 -0.471502
8.72405 15.97038 1.80750 -0.024299 -0.255462 -0.449492
8.66246 0.01531 3.21352 0.273165 -0.189544 -1.018817
8.23001 15.30984 3.37580 0.463404 -0.434983 -0.227494
9.01974 16.92251 4.69147 0.560853 -0.262868 0.709301
7.41957 16.14592 4.49693 0.093639 0.613667 0.693872
7.82168 0.05695 5.97419 0.124121 0.245174 0.411193
4.82895 6.31748 9.81562 0.031570 -0.374462 0.413427
4.46133 7.90068 9.14216 -0.340101 -0.136174 0.126463
3.67681 7.35168 10.68022 0.060972 0.139665 0.034202
1.42641 2.09092 11.66169 0.358832 0.114166 -0.098635
1.59525 3.37475 12.84715 0.270747 -0.467212 -0.694381
0.27136 3.44359 11.62226 0.172526 -0.585490 -0.630346
6.56222 6.89886 14.03209 0.676105 -0.025246 -0.451995
7.42437 7.54565 12.53587 0.885739 -0.696244 0.607087
7.42812 5.85023 12.89130 0.152845 -1.124429 -0.290731
-----------------------------------------------------------------------------------
total drift: 0.038563 0.027984 -0.063923
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.8656395085 eV
energy without entropy= -1800.8160268389 energy(sigma->0) = -1800.84910195
d Force = 0.4340569E-01[ 0.434E-01, 0.435E-01] d Energy = 0.4342071E-01-0.150E-04
d Force =-0.3075359E-01[-0.309E-01,-0.306E-01] d Ewald =-0.3075324E-01-0.353E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.42E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 124 -------------------------------------------
--------------------------------------------
Iteration 124( 1) number of electron 1312.0000237 magnetization
--------------------------------------------
Iteration 124( 2) number of electron 1312.0000237 magnetization
--------------------------------------------
Iteration 124( 3) number of electron 1312.0000237 magnetization
--------------------------------------------
Iteration 124( 4) number of electron 1312.0000237 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.2690770 -504.8069632 -540.6800315 -5.4973080 -3.7375299 38.6282799
in kB -172.9259300 -164.6224858 -176.3210440 -1.7927259 -1.2188450 12.5970597
external PRESSURE = -171.2898199 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.29 kB
total pressure = -168.00 kB
Total+kin. -169.550 -161.276 -173.182 -2.111 -0.955 12.619
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12434 1.34065 16.78509 0.183772 -0.670201 0.032137
4.13719 1.63330 6.54895 -2.234051 -0.927999 -1.437777
1.37887 3.74753 1.97389 -1.197789 -0.291435 -0.716655
4.15828 4.05770 4.13626 0.867825 0.481429 1.274169
1.77549 1.76785 8.61703 -0.013006 0.955342 0.073838
4.08972 1.03168 14.66368 -0.953865 -0.753668 -1.349395
2.40367 4.12990 10.64678 0.739005 0.902113 -1.599163
4.57840 3.98434 13.03329 0.276257 -0.073036 -0.431236
1.39641 5.47972 16.38667 -1.162965 1.106066 0.734307
4.99628 5.44514 6.84384 -2.466325 1.382347 -1.076845
0.97905 10.59811 2.66089 -0.655485 -0.131613 2.213736
3.99469 10.73377 3.83850 -1.142905 1.020419 -1.796063
2.63118 6.34759 8.69344 0.754809 -2.356205 -0.132450
3.99864 6.59643 15.27492 -0.758207 0.361372 0.525591
1.39872 9.61904 12.04482 1.142958 -0.675884 1.725874
4.21298 9.19350 13.34002 -0.231152 0.330032 -0.590754
1.24264 13.26338 0.27392 -0.177364 1.172406 -0.988037
4.00948 13.25887 5.88290 -1.368989 -0.481791 -0.228126
1.52641 15.85457 2.12584 -0.326169 0.228603 -0.118208
4.10342 16.17403 4.30073 -0.336986 0.057965 -0.378731
1.48822 12.63325 7.77554 -0.663974 -0.307980 -3.300597
3.63180 12.44693 15.00141 -1.536790 -0.799703 -1.356682
1.20547 16.34068 10.87236 -2.736574 2.455803 2.570725
3.83519 15.29544 12.83379 -0.671046 -0.112429 0.260202
6.87820 1.21238 16.74705 0.833538 -0.848888 0.197206
8.16562 2.78619 6.40674 1.719746 -4.911885 -1.560611
7.01195 3.81205 2.00413 -0.705261 0.361860 -1.057981
10.05813 4.15638 4.24744 0.568639 -0.115565 -0.423894
6.64963 1.48735 8.77375 0.988857 -1.229632 1.376525
9.64314 1.55967 14.56467 0.084314 0.130212 -0.398347
7.18988 3.98497 11.03417 0.125803 -0.618700 0.461714
9.97764 4.17276 12.52876 0.307615 0.336301 0.182746
6.73054 6.66265 0.02245 0.720020 -0.253423 0.591944
9.77662 6.67399 6.79564 1.922036 2.940587 -0.267660
6.05842 9.64986 1.45612 -2.224104 -1.598949 0.389564
10.02206 9.58432 5.20772 0.973274 -0.442481 0.523550
7.09496 6.38536 8.92611 -1.894120 1.621216 1.451818
8.98934 7.03109 14.35619 2.009117 -0.047171 0.726063
6.78089 9.00744 11.19299 2.193273 0.094488 0.593560
9.74017 10.00082 12.45587 0.155058 -0.300966 -0.555251
8.04823 13.04897 15.66745 2.391001 0.961465 -0.784551
10.01615 12.21566 6.76316 0.474089 -0.224625 2.916031
6.37857 16.55792 2.34531 -1.600726 0.381537 -1.303119
7.28079 1.58565 4.11681 -1.994749 0.051620 0.062621
7.09536 13.61476 7.76526 0.346170 -1.836328 1.856114
10.46439 13.17111 13.94008 0.130847 -0.217800 0.226539
6.57792 15.69417 10.38944 0.712679 -0.882706 -0.513557
9.59400 15.92083 12.30638 0.406697 -0.355312 0.007295
12.48516 1.94906 16.78238 0.821798 1.012964 -1.356175
16.02460 1.43836 6.61728 0.301913 -0.084203 0.287747
12.97290 4.37010 2.17221 -0.667372 -0.476959 -1.638779
15.86357 3.83975 4.27317 1.264892 -0.259597 0.299217
13.43841 1.47175 8.95080 1.394120 0.183628 2.367341
15.24574 1.38177 14.76118 -0.689691 -0.563075 0.054560
12.79698 4.42307 10.67422 -0.632096 0.452573 -0.237858
14.98658 4.45773 13.25774 -2.402192 0.698816 0.200068
13.58884 7.26145 1.11519 0.676288 -0.906774 1.188145
15.95538 6.64866 5.90707 4.229900 0.595122 0.223798
12.95610 8.57813 4.05753 0.115138 4.247897 -2.333366
15.87403 9.80342 4.92815 0.642142 -0.335622 -0.952648
12.47086 7.05408 8.59785 -4.062130 2.335981 2.419331
15.51122 6.68299 15.65315 -0.389397 -0.352621 0.178090
12.18865 9.87512 10.27026 -2.338025 0.368284 -2.888493
16.31296 9.70933 14.27052 2.217181 -1.325126 2.309100
13.00919 13.74241 15.99171 1.317958 0.144899 -1.250971
15.55920 12.87076 6.47652 0.193986 0.621532 -0.065224
14.10056 14.92513 1.84202 0.306181 0.834693 -0.614420
16.05198 15.64064 4.31570 0.042397 -0.259412 -1.091225
12.71381 12.95810 8.67274 -0.730851 0.014776 0.393562
15.96121 12.85877 15.13238 0.221389 -0.356619 0.241907
12.74259 15.72413 10.85435 0.382541 0.534559 0.238830
15.55642 15.38898 12.82149 0.339808 -0.085382 -0.988312
0.33745 16.97272 1.02440 3.874592 0.441309 -0.144871
3.19399 2.99983 5.51076 3.796846 -1.105676 -0.590891
2.26296 2.50877 0.79783 -4.048491 -0.376157 0.846166
4.97401 5.57940 4.98537 -1.462237 -2.695014 1.995180
5.56386 2.98262 3.19482 -1.217564 7.143042 -0.492979
2.81744 0.57653 7.54406 0.193448 4.125050 0.345983
0.40355 2.59887 7.47475 0.046958 -3.896188 0.564458
0.91886 1.10235 10.22139 2.056927 -2.511332 -2.775361
3.98518 2.09297 12.97838 1.336627 1.946318 3.165366
3.04280 3.05525 9.23583 -3.841330 -0.947349 1.403372
4.06594 4.68632 14.77912 3.081504 3.336029 -3.355183
6.49556 4.10846 12.84501 -2.871783 -0.744993 -3.223827
3.80667 4.98173 11.62644 -0.749803 -3.925142 1.411259
2.18899 0.49746 15.28711 1.355110 2.519249 1.928081
16.53877 2.37334 15.99140 0.199630 -3.975489 -0.841548
0.42168 4.96780 0.90893 3.891911 -1.196108 -0.705155
4.81956 12.47046 4.30302 -3.013442 -1.145300 2.258386
4.24836 10.17206 1.98864 3.644187 0.765551 2.685960
2.09134 10.81437 4.20859 1.891802 -0.926428 -3.844722
3.25111 5.10850 7.45281 2.526150 3.286452 0.845566
1.46352 5.48643 9.85643 3.727365 -1.044501 -0.728520
3.09958 7.77972 14.06648 4.667142 0.001234 1.156568
4.72204 10.71156 14.65506 -3.483672 -0.053233 -2.348976
5.83897 8.26451 12.69771 -3.350289 4.747993 -1.941475
3.28450 9.88940 11.90729 -1.492333 -2.120483 3.576318
2.91018 6.55232 16.80158 -0.201180 -1.689610 -3.831713
0.31295 6.41685 15.16138 -1.778268 -0.543479 4.522867
3.33766 15.05694 5.60981 3.124476 -1.124857 -2.315490
2.44947 14.65086 0.89824 -3.912902 -0.208177 1.291126
5.14043 0.53758 5.29146 -4.357723 -0.988735 1.271019
5.27953 15.27973 3.15167 -0.462672 3.836862 1.076709
2.75363 0.01565 3.15641 0.379626 -3.857481 0.286867
2.36148 12.28234 6.13223 1.989632 2.991703 2.780377
16.84080 13.64832 7.62880 1.050246 -3.317903 -1.831378
3.09620 13.44963 13.37567 2.176290 1.411603 1.664993
4.92235 16.27977 14.17692 -3.727879 1.312375 -1.785430
4.86087 14.87215 11.14098 0.979779 2.173131 1.775973
2.21454 16.42387 12.54075 1.350514 -2.322968 -2.561076
2.05608 11.95406 16.04149 2.220861 3.627028 0.391252
16.70412 14.03945 16.42640 1.615220 -3.936521 -1.222207
6.17175 16.63104 0.52146 1.177284 3.160578 1.979264
9.56457 2.59744 5.26088 -0.733530 2.929390 4.299380
7.90429 2.31281 1.09607 -5.078961 0.390422 -4.243945
10.91019 5.49884 5.57917 -3.841200 -0.983581 0.429748
11.54416 3.33334 3.09658 0.817814 3.602463 0.251548
8.43351 4.95504 3.12253 0.246001 0.159921 0.280822
8.18443 1.43433 7.69240 -3.165591 2.425689 0.073755
5.29555 2.54623 7.90846 -2.103321 -10.101711 3.031432
5.98316 16.76336 8.90989 2.386603 1.355392 2.497829
8.83095 2.86952 13.42748 4.035129 -0.028720 0.458809
7.18041 2.09295 10.55981 -1.155427 2.861061 -2.606318
10.41322 5.75004 13.71938 -2.982694 -0.746265 -1.078848
11.67143 3.31796 11.87508 -1.213716 3.758443 -0.895872
8.97391 4.70755 11.01830 -2.116852 -2.595372 2.873854
8.15550 0.52088 15.38288 0.558719 3.917117 0.880675
6.13632 4.84097 0.50524 2.489963 2.211614 1.329139
8.95719 7.96499 5.66836 3.762357 0.320057 1.374761
6.46199 7.75696 1.65142 -0.215371 1.213854 -3.388540
10.80260 10.47205 6.67325 -2.674069 1.669025 -2.196731
11.26651 9.37707 3.69005 1.123558 -1.131319 3.835364
8.48053 5.58448 7.81711 1.688686 14.830008 7.495704
5.79220 7.00785 7.72078 1.608009 -3.614461 0.043833
6.14271 4.99869 9.87016 4.226710 -0.075075 1.197529
9.69455 8.95052 14.20977 -0.925425 -1.382763 -2.562020
7.89422 7.69934 10.21369 -3.541985 -0.184679 -0.676606
10.89053 11.70086 12.64689 -2.833132 -0.311936 2.348200
10.59895 9.00807 11.05299 0.992438 3.907843 1.718646
7.91873 10.46373 11.86160 1.478206 -3.940531 -0.075727
8.62872 6.65593 16.33940 -2.949368 0.826265 -1.843078
5.69605 7.35928 15.60756 -2.102804 -3.073879 2.248091
6.71170 2.66749 5.42884 4.239992 -2.629006 -1.763528
5.95663 1.15318 3.00981 3.026038 -6.297199 -0.730457
8.21742 12.02287 7.51986 1.082456 3.285856 -0.791524
5.12482 13.11501 7.61294 1.553962 0.599048 -2.603524
9.08531 14.33009 13.26522 4.322980 1.382663 -1.143392
7.57190 14.23386 9.61122 -3.137841 1.670770 -1.724376
10.64588 0.23955 13.46096 -4.029425 0.181198 0.020657
10.75579 15.37354 10.79509 1.587208 1.730952 3.087332
7.80049 16.73293 11.66724 0.791590 -3.541440 -1.249636
9.77086 12.43167 15.46887 -2.048970 2.118181 -3.010256
14.91493 2.59344 5.48863 3.792796 0.316496 -0.263080
13.57642 3.43878 0.49605 -3.135471 -0.802987 1.857867
16.95300 5.10928 5.28535 -3.628533 -0.014649 -0.961947
0.10796 2.79503 3.14057 -0.209203 3.904652 -0.030623
14.55293 4.96038 3.27838 -0.709615 -4.000246 -1.037380
14.97014 0.54223 8.06753 -0.808408 3.730950 -1.415519
13.04254 0.66237 10.66393 0.506889 -2.356369 -2.964906
14.62175 2.52303 13.26744 2.062216 1.714574 2.942018
13.77590 3.38871 9.23499 -2.172286 -1.823366 2.382239
14.32797 5.37104 14.80718 3.283912 0.845139 -1.165322
14.17206 5.35275 11.70622 -1.139560 -4.228840 1.344617
13.59709 0.74087 15.68654 1.441787 3.915615 0.042617
10.82619 2.62648 15.86176 0.697957 -3.225732 -1.181173
12.24271 6.00355 1.66371 4.154426 -0.871479 0.507086
16.88468 8.34222 5.74035 -4.027737 0.346546 -1.710674
14.02388 8.52176 2.48218 -3.251789 -2.544726 0.600463
16.58490 11.57354 5.45170 -3.709228 -0.990348 1.452502
16.25678 9.74139 3.09157 2.537939 1.880976 3.246144
13.95812 9.60653 5.33390 1.520326 -1.434279 -3.236847
10.73296 7.61685 8.16439 -0.462669 -3.545895 -3.677169
11.62419 5.77486 9.82059 3.129444 -2.675521 -0.015476
15.02362 8.54110 15.24390 4.068816 -1.124848 -1.504885
12.60516 9.01824 8.58972 -0.820507 0.878038 3.130831
16.92538 11.19905 15.34024 -3.830364 0.302132 -2.413395
0.84531 8.80238 13.65469 -2.192886 3.271279 -1.351684
15.20992 6.41627 0.51869 -2.722041 2.504017 -2.258193
14.83902 14.34076 5.32046 3.528826 -0.586695 0.615246
13.96626 15.20236 16.92157 -1.514463 -2.746690 1.271455
16.95572 0.05569 5.49098 -3.506905 0.030929 0.082914
0.48625 14.74084 3.40597 -0.412887 4.097887 -0.512769
15.00048 16.35796 2.83889 0.300456 -3.456150 1.015411
14.04547 11.93421 7.52350 0.573262 3.672760 0.093992
11.17294 13.54914 7.62079 0.737467 -3.937026 0.232300
11.95295 11.85614 10.15163 2.141504 -1.217707 -3.101103
16.20276 13.57943 13.32891 -1.779140 2.196504 2.828776
13.63348 14.61674 9.42183 -3.523916 -1.051975 1.191055
16.27134 16.78613 14.08558 -3.388434 0.455676 -0.995647
16.34851 15.64856 11.05650 1.874354 0.685725 3.572814
13.54016 15.32119 12.63993 2.477851 0.945241 -3.212012
14.17139 12.39053 15.48155 1.833047 3.636648 -0.014599
12.03055 14.28438 14.40019 -1.325621 -3.098061 2.013390
2.77978 4.86766 2.92187 -0.212325 -2.620367 0.358466
0.64977 12.32794 1.86324 0.538672 0.684528 -0.184302
5.25547 2.11806 15.97949 0.315353 -2.306296 -0.246905
6.02075 3.95401 7.17170 -2.885965 5.165020 -0.409210
0.60896 11.31126 11.92915 3.964034 0.233889 -0.696940
4.67274 13.55975 16.06516 -0.029478 -0.093321 0.095634
2.13634 15.33746 9.62209 -1.606442 5.233941 1.182492
8.74807 10.79829 4.57917 0.835965 -3.684209 0.947518
8.65343 2.41599 3.14731 -0.669438 -3.109565 -0.228640
7.56179 14.93244 6.49948 1.768953 -2.173239 0.739265
11.91134 0.96121 1.27491 1.317112 -0.036547 -0.587948
12.55946 6.83338 4.66085 -8.387339 5.138339 -2.888747
13.56260 7.36800 10.09492 0.793620 -1.127974 -0.653813
13.63924 9.58216 11.43076 -3.432553 1.018943 0.494574
2.01890 3.93477 15.49406 -0.711217 1.067030 0.216973
0.80819 8.56625 10.60788 0.906684 -0.133043 1.161351
8.30166 4.36703 7.21995 3.062994 -3.025633 -1.202420
6.30845 10.13899 16.65720 -2.631105 -3.412125 -1.211484
8.18224 16.17981 2.73212 -0.196456 -1.134669 -3.212640
7.96872 0.00018 4.90636 -1.156470 2.110500 1.801729
4.05999 7.05548 9.69760 -1.813815 -0.124641 -0.240107
1.30362 3.16704 11.80265 2.080047 -1.053544 -0.735300
7.42127 6.80372 13.34840 1.805144 0.341703 1.271123
4.86729 9.23882 5.08112 -1.477803 -0.142205 1.068156
2.03128 9.37059 1.27254 -1.699919 -1.647337 0.514574
15.50829 6.31302 7.96783 0.239390 -0.734456 0.487938
1.59240 7.89382 7.67012 -0.896268 -1.232758 -0.306339
1.01881 10.76883 8.69616 -0.612545 0.826780 -0.793592
2.84434 13.68809 9.03165 2.911970 -6.716801 -3.079254
7.43316 10.75351 2.64652 -1.697187 -1.389101 -2.885242
7.04482 11.96902 0.19047 2.423746 5.165966 1.996943
9.76780 12.84052 4.73490 4.308679 5.902860 0.697451
8.09499 15.12706 16.16762 1.392208 -0.935193 0.594276
15.14233 13.10800 2.19052 0.687539 0.646984 -1.028673
5.32981 9.80837 9.85140 -0.256623 1.047511 0.693077
7.01029 12.79160 13.81915 -0.789584 -2.110395 -0.241373
12.11893 14.73078 2.60893 -0.619091 2.203549 0.771400
11.72537 1.30460 7.69636 0.760394 0.100415 -1.266405
0.10073 4.74495 13.15754 -3.097599 1.622818 1.716304
14.17739 6.67764 4.84260 13.375764 -0.719165 1.469013
15.30031 10.50446 12.58041 -0.190313 0.839068 4.553235
12.78561 8.35691 16.47356 0.774941 0.592391 -0.009565
11.62357 12.89869 0.35522 0.231762 0.201475 0.530518
3.27720 5.43405 2.15158 0.593816 0.187575 -0.686866
1.69801 12.45731 2.11569 1.573443 -0.613895 -0.243947
4.61902 2.40988 16.83268 -0.004547 -0.194591 -0.028788
2.22268 5.59107 3.49899 -0.463259 0.269795 0.648125
0.25524 11.66368 1.10766 0.183007 -1.213266 -1.312654
5.57405 3.01575 15.46203 0.168607 0.313170 -0.272853
6.09729 8.98263 4.66246 0.581759 0.280069 -0.675061
2.27718 10.09900 0.17898 -0.255955 0.867303 -0.090232
15.01673 7.46565 8.52067 0.549523 0.083247 -0.914943
2.43931 8.88546 7.40626 0.887401 -0.112152 0.064371
2.02127 10.46849 9.57462 0.238663 1.018802 -0.601959
3.98257 12.97304 9.13723 0.898373 -1.538967 -0.651877
6.92667 11.99953 2.87781 -0.443949 -0.369664 0.055940
7.27678 12.54004 1.34877 1.160936 2.637065 0.511968
8.51124 13.23571 4.53478 -0.313447 -0.037008 0.334268
6.98794 15.70098 15.68611 -0.365996 -0.798816 -0.439747
14.43612 12.31349 2.95761 -1.264210 -0.105731 0.666442
5.89435 10.04088 8.65454 0.884695 -0.135580 0.026719
6.88279 13.93620 13.15720 0.291629 0.764148 0.351557
11.94566 13.48777 3.05138 0.646893 -0.451165 -0.039494
10.64689 1.04011 8.43197 -0.028769 -0.114928 0.922982
0.34116 5.84265 12.43151 -0.553922 0.402850 -0.235403
13.53240 5.52601 5.11391 3.773793 -2.528348 2.003176
16.00507 10.25992 11.50150 0.650604 -0.626119 -0.046234
11.49409 8.10909 16.36229 -0.975195 -0.689717 0.587621
11.73013 11.56467 0.27986 0.397346 -0.350167 -0.755324
6.97350 4.06362 6.73353 -2.048073 0.312792 -0.724271
6.04884 3.78420 8.24503 1.017131 2.313322 0.824830
5.55040 3.10046 6.66597 -0.017895 1.989393 -2.568877
16.96702 11.45620 12.73798 -0.222441 1.072209 1.140122
1.38761 12.07389 11.97478 0.428608 0.330686 -0.079818
0.07425 11.41746 11.00894 -0.232979 0.426340 -0.770711
5.73623 13.51272 15.74932 -0.982094 0.278587 0.046860
4.30536 14.59915 16.02546 -0.080889 -0.197653 -0.136826
4.61094 13.21422 0.10679 -0.077698 0.069697 -0.022379
1.48402 14.58828 9.19213 -2.537160 1.291108 0.525471
2.51567 16.00646 8.83587 0.001574 0.228771 0.035955
2.98354 14.88346 10.14353 0.172441 1.947190 2.067159
7.85585 10.28033 4.26984 -0.247504 -1.162368 1.314335
8.48016 11.47382 5.34498 -1.249375 -0.578636 1.086091
9.16560 11.39156 3.74821 -0.374383 -1.618644 -0.072518
9.56606 2.39681 3.75377 -0.052500 -0.812009 -0.991081
8.81399 1.85901 2.21380 0.729576 0.006116 0.663982
8.41152 3.45900 2.98779 0.814608 0.101035 0.087624
6.93148 15.50843 7.13515 -1.451092 0.675270 1.444951
7.35032 14.08070 5.84172 -0.473804 -0.697725 0.033400
6.96065 15.45436 5.74596 -0.375773 0.408066 -0.486194
12.61318 1.13167 2.11638 -0.238708 -0.054343 -0.283103
10.93090 1.29677 1.52502 -0.918000 0.316167 0.338307
11.90019 16.89886 1.02414 -0.086107 -0.203169 -0.147515
13.04236 6.08453 3.98686 -3.669296 -0.206337 -2.313789
12.91729 6.74846 5.70391 -3.377053 0.729146 1.698378
11.47265 6.69290 4.67086 -0.937602 -0.588807 0.194202
14.08164 8.28677 9.96146 0.730201 0.164695 -0.654891
12.92620 7.42983 10.97642 -0.488921 -0.476488 -0.384762
14.25090 6.55789 10.20710 0.619961 -0.668038 0.339588
13.42112 10.09419 12.40663 -1.110506 -0.496669 -1.222742
13.79978 8.55191 11.61795 0.253584 -0.280004 0.979522
14.52136 9.99535 10.99859 -0.520315 0.109832 -1.731396
2.25305 4.20849 14.45963 -0.526769 -0.282185 0.377902
2.89766 3.58240 16.01365 0.085959 -0.054071 0.064622
1.26000 3.17626 15.51318 -0.874511 -0.163925 -0.177856
1.36225 7.62297 10.55735 -0.307668 -0.151239 0.202187
16.74092 8.36344 10.69178 -0.273110 -0.152677 0.022143
1.01494 9.07965 9.66091 -0.391104 -0.799338 0.509896
7.87398 5.14240 6.52295 -0.518862 -1.663312 -3.558450
7.70689 4.28870 8.14783 -0.449912 -2.941553 0.963456
9.41047 4.55961 7.41008 2.004726 -3.274379 -1.483824
5.67018 11.04612 16.41783 -0.173879 -2.297069 -0.520036
7.35619 10.35055 16.45470 0.247373 -1.678602 -0.651193
5.96231 9.31640 16.04414 -0.251466 -0.604522 -0.472448
8.72412 15.97044 1.80750 -0.025088 -0.255707 -0.449236
8.66267 0.01520 3.21336 0.273735 -0.186385 -1.015528
8.22998 15.30990 3.37571 0.463573 -0.436251 -0.226370
9.01967 16.92244 4.69172 0.563979 -0.263679 0.707415
7.41940 16.14592 4.49692 0.094610 0.614031 0.693990
7.82156 0.05694 5.97417 0.123498 0.245091 0.414232
4.82893 6.31756 9.81566 0.034641 -0.377861 0.413873
4.46129 7.90047 9.14192 -0.339893 -0.134999 0.127735
3.67671 7.35156 10.68028 0.061877 0.140439 0.033075
1.42637 2.09089 11.66185 0.358584 0.114793 -0.100040
1.59565 3.37449 12.84714 0.268307 -0.465359 -0.695919
0.27154 3.44371 11.62221 0.170900 -0.585057 -0.629670
6.56225 6.89889 14.03234 0.676850 -0.024475 -0.454910
7.42477 7.54534 12.53557 0.883261 -0.695855 0.609117
7.42804 5.85037 12.89141 0.152663 -1.133027 -0.293493
-----------------------------------------------------------------------------------
total drift: 0.040050 0.034412 -0.061751
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.9093740650 eV
energy without entropy= -1800.8597783593 energy(sigma->0) = -1800.89284216
d Force = 0.4372872E-01[ 0.437E-01, 0.438E-01] d Energy = 0.4373456E-01-0.584E-05
d Force =-0.3019670E-01[-0.303E-01,-0.301E-01] d Ewald =-0.3019683E-01 0.132E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.43E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 125 -------------------------------------------
--------------------------------------------
Iteration 125( 1) number of electron 1312.0000237 magnetization
--------------------------------------------
Iteration 125( 2) number of electron 1312.0000237 magnetization
--------------------------------------------
Iteration 125( 3) number of electron 1312.0000237 magnetization
--------------------------------------------
Iteration 125( 4) number of electron 1312.0000237 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.3328595 -504.8580937 -540.7551025 -5.4954710 -3.7428406 38.5952738
in kB -172.9467301 -164.6391599 -176.3455254 -1.7921268 -1.2205769 12.5862961
external PRESSURE = -171.3104718 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.30 kB
total pressure = -168.01 kB
Total+kin. -169.562 -161.280 -173.200 -2.113 -0.955 12.610
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12435 1.34059 16.78511 0.183732 -0.668928 0.031671
4.13716 1.63329 6.54896 -2.231641 -0.927183 -1.436542
1.37883 3.74750 1.97389 -1.197318 -0.291589 -0.716481
4.15826 4.05771 4.13622 0.869063 0.480984 1.274454
1.77549 1.76785 8.61708 -0.013510 0.954692 0.074197
4.08967 1.03167 14.66369 -0.953519 -0.753771 -1.348811
2.40367 4.12985 10.64677 0.740082 0.903364 -1.600245
4.57834 3.98436 13.03324 0.276890 -0.073030 -0.430537
1.39642 5.47970 16.38672 -1.163425 1.105396 0.733226
4.99630 5.44511 6.84380 -2.467151 1.384172 -1.077301
0.97904 10.59813 2.66089 -0.654864 -0.131497 2.214703
3.99471 10.73379 3.83850 -1.143332 1.020634 -1.796796
2.63120 6.34764 8.69344 0.754766 -2.357765 -0.132418
3.99866 6.59645 15.27491 -0.758231 0.360265 0.525363
1.39866 9.61901 12.04478 1.143825 -0.675381 1.726543
4.21299 9.19347 13.34005 -0.231611 0.330226 -0.592077
1.24262 13.26337 0.27391 -0.176084 1.171956 -0.986821
4.00952 13.25885 5.88287 -1.369090 -0.481861 -0.228022
1.52637 15.85457 2.12582 -0.324292 0.229175 -0.118733
4.10334 16.17401 4.30073 -0.336161 0.057937 -0.378922
1.48824 12.63325 7.77550 -0.662038 -0.307589 -3.298971
3.63185 12.44696 15.00141 -1.538090 -0.800583 -1.357729
1.20549 16.34067 10.87236 -2.737337 2.456753 2.569358
3.83513 15.29549 12.83382 -0.670709 -0.112398 0.259982
6.87814 1.21239 16.74707 0.834092 -0.848917 0.197013
8.16562 2.78617 6.40670 1.720931 -4.910952 -1.557885
7.01195 3.81202 2.00410 -0.703351 0.361174 -1.057188
10.05809 4.15639 4.24742 0.568680 -0.115204 -0.423658
6.64958 1.48733 8.77379 0.988384 -1.228124 1.374536
9.64311 1.55971 14.56466 0.083393 0.129660 -0.398338
7.18987 3.98498 11.03418 0.125826 -0.619284 0.461708
9.97768 4.17276 12.52875 0.307625 0.336669 0.182965
6.73054 6.66266 0.02246 0.720867 -0.253018 0.592474
9.77661 6.67403 6.79564 1.919168 2.939167 -0.266594
6.05840 9.64985 1.45615 -2.222615 -1.598079 0.389080
10.02204 9.58432 5.20778 0.973971 -0.442177 0.522561
7.09496 6.38536 8.92617 -1.892966 1.618659 1.449157
8.98929 7.03108 14.35622 2.009487 -0.048371 0.727407
6.78090 9.00743 11.19297 2.192435 0.094447 0.594256
9.74019 10.00078 12.45582 0.153995 -0.302756 -0.555149
8.04824 13.04896 15.66750 2.388285 0.963077 -0.783344
10.01615 12.21568 6.76326 0.473536 -0.225482 2.914129
6.37855 16.55792 2.34531 -1.600517 0.381661 -1.303366
7.28081 1.58568 4.11682 -1.993847 0.049548 0.062054
7.09533 13.61469 7.76527 0.346279 -1.835838 1.855186
10.46443 13.17115 13.94003 0.126998 -0.218696 0.224237
6.57795 15.69421 10.38943 0.713122 -0.882999 -0.513166
9.59397 15.92079 12.30640 0.407297 -0.353513 0.005883
12.48516 1.94906 16.78235 0.822881 1.015038 -1.358131
16.02464 1.43834 6.61726 0.301481 -0.083549 0.288878
12.97287 4.37008 2.17218 -0.667521 -0.475031 -1.638551
15.86356 3.83974 4.27319 1.264800 -0.259711 0.298292
13.43843 1.47173 8.95077 1.393885 0.183586 2.367893
15.24574 1.38176 14.76114 -0.688959 -0.561357 0.054028
12.79698 4.42312 10.67422 -0.632719 0.452251 -0.238158
14.98657 4.45771 13.25775 -2.402424 0.698720 0.200953
13.58890 7.26147 1.11522 0.675726 -0.907132 1.188405
15.95541 6.64871 5.90709 4.230733 0.596357 0.226327
12.95611 8.57817 4.05760 0.112209 4.247826 -2.335808
15.87408 9.80337 4.92817 0.640917 -0.335539 -0.953184
12.47079 7.05412 8.59784 -4.060530 2.335680 2.418894
15.51124 6.68300 15.65312 -0.389841 -0.352726 0.179114
12.18864 9.87513 10.27024 -2.337564 0.368648 -2.889156
16.31301 9.70932 14.27049 2.216462 -1.326764 2.308772
13.00920 13.74239 15.99169 1.320648 0.146114 -1.255394
15.55921 12.87073 6.47651 0.194826 0.620045 -0.062871
14.10060 14.92512 1.84199 0.311195 0.835728 -0.614773
16.05200 15.64063 4.31575 0.045965 -0.260242 -1.088642
12.71377 12.95811 8.67278 -0.730282 0.015039 0.393507
15.96117 12.85875 15.13236 0.226792 -0.356827 0.240543
12.74261 15.72412 10.85434 0.382353 0.534702 0.238319
15.55642 15.38899 12.82150 0.339721 -0.083750 -0.989995
0.33745 16.97273 1.02444 3.874215 0.440497 -0.144782
3.19404 2.99988 5.51079 3.796515 -1.105909 -0.590945
2.26289 2.50875 0.79777 -4.047945 -0.376513 0.846117
4.97401 5.57932 4.98538 -1.462609 -2.694293 1.994244
5.56379 2.98267 3.19486 -1.217461 7.140624 -0.492830
2.81745 0.57655 7.54405 0.193542 4.125144 0.345809
0.40356 2.59880 7.47482 0.047059 -3.895981 0.564087
0.91882 1.10232 10.22138 2.057057 -2.509538 -2.775275
3.98519 2.09296 12.97841 1.336190 1.946558 3.164864
3.04279 3.05523 9.23585 -3.840972 -0.947193 1.403208
4.06594 4.68643 14.77911 3.080998 3.335806 -3.354947
6.49550 4.10846 12.84499 -2.871631 -0.744819 -3.223756
3.80662 4.98174 11.62648 -0.749615 -3.925205 1.411022
2.18902 0.49744 15.28708 1.355196 2.518984 1.927871
16.53885 2.37333 15.99136 0.199280 -3.975779 -0.841330
0.42172 4.96780 0.90894 3.891756 -1.196160 -0.704814
4.81954 12.47050 4.30307 -3.013257 -1.145179 2.258606
4.24831 10.17212 1.98869 3.644230 0.765394 2.685914
2.09135 10.81438 4.20856 1.891692 -0.926446 -3.844128
3.25110 5.10853 7.45280 2.526403 3.286398 0.845549
1.46354 5.48645 9.85646 3.727478 -1.044872 -0.728375
3.09962 7.77974 14.06646 4.667296 0.001445 1.156589
4.72206 10.71161 14.65511 -3.483593 -0.052771 -2.348945
5.83892 8.26460 12.69764 -3.348135 4.746276 -1.940590
3.28450 9.88942 11.90729 -1.492237 -2.120800 3.576321
2.91017 6.55227 16.80151 -0.200733 -1.688998 -3.831092
0.31297 6.41684 15.16147 -1.778069 -0.543429 4.521378
3.33770 15.05699 5.60979 3.123588 -1.124795 -2.315383
2.44950 14.65079 0.89825 -3.913522 -0.207631 1.290744
5.14038 0.53766 5.29145 -4.357369 -0.988265 1.271339
5.27955 15.27977 3.15163 -0.462234 3.836385 1.076566
2.75366 0.01559 3.15632 0.378625 -3.857187 0.287090
2.36145 12.28236 6.13225 1.989749 2.991439 2.779510
16.84078 13.64828 7.62880 1.049485 -3.317377 -1.832259
3.09619 13.44966 13.37567 2.176296 1.411620 1.664689
4.92236 16.27984 14.17687 -3.728081 1.311803 -1.785311
4.86090 14.87215 11.14104 0.979516 2.172970 1.775912
2.21453 16.42384 12.54070 1.350871 -2.322635 -2.559944
2.05611 11.95406 16.04151 2.220308 3.627160 0.391217
16.70417 14.03941 16.42640 1.612838 -3.936517 -1.222933
6.17176 16.63110 0.52141 1.177386 3.159885 1.979246
9.56452 2.59744 5.26096 -0.732662 2.928903 4.296743
7.90427 2.31283 1.09600 -5.078572 0.390763 -4.242592
10.91017 5.49884 5.57912 -3.841739 -0.983723 0.428732
11.54415 3.33335 3.09657 0.817566 3.601251 0.251611
8.43352 4.95504 3.12256 0.246065 0.159059 0.281477
8.18445 1.43438 7.69248 -3.165620 2.425419 0.073180
5.29557 2.54614 7.90848 -2.101017 -10.100234 3.029329
5.98320 16.76348 8.90986 2.386111 1.354324 2.498496
8.83093 2.86954 13.42752 4.035235 -0.028964 0.458812
7.18039 2.09297 10.55981 -1.155828 2.860961 -2.606322
10.41322 5.75006 13.71937 -2.982685 -0.746451 -1.079138
11.67146 3.31798 11.87508 -1.213887 3.758352 -0.895688
8.97390 4.70751 11.01828 -2.117080 -2.594939 2.873936
8.15553 0.52092 15.38288 0.558919 3.916533 0.880451
6.13634 4.84095 0.50526 2.489570 2.211188 1.329394
8.95714 7.96494 5.66837 3.762433 0.319462 1.375775
6.46200 7.75699 1.65142 -0.216349 1.213411 -3.388590
10.80259 10.47207 6.67319 -2.673742 1.668897 -2.195640
11.26650 9.37707 3.69000 1.124153 -1.130035 3.836195
8.48045 5.58453 7.81716 1.684036 14.812357 7.488050
5.79218 7.00780 7.72080 1.608223 -3.613582 0.044397
6.14266 4.99871 9.87021 4.227156 -0.074572 1.197362
9.69454 8.95049 14.20982 -0.925422 -1.381843 -2.562930
7.89421 7.69936 10.21371 -3.542099 -0.184741 -0.676636
10.89057 11.70087 12.64691 -2.832774 -0.310231 2.349324
10.59893 9.00810 11.05296 0.991993 3.908113 1.719393
7.91872 10.46369 11.86153 1.478408 -3.940096 -0.075575
8.62875 6.65591 16.33935 -2.949876 0.826290 -1.844006
5.69605 7.35924 15.60752 -2.103436 -3.073720 2.248063
6.71176 2.66750 5.42887 4.239169 -2.629461 -1.764881
5.95670 1.15307 3.00975 3.025348 -6.293445 -0.729504
8.21747 12.02280 7.51981 1.082183 3.285905 -0.790778
5.12480 13.11502 7.61292 1.554782 0.598702 -2.603733
9.08532 14.33019 13.26522 4.323687 1.381030 -1.142382
7.57189 14.23383 9.61131 -3.137938 1.670987 -1.724119
10.64587 0.23957 13.46093 -4.029258 0.180560 0.020885
10.75581 15.37349 10.79518 1.586704 1.730688 3.087658
7.80047 16.73289 11.66724 0.791357 -3.541416 -1.249464
9.77080 12.43172 15.46881 -2.045845 2.118279 -3.010162
14.91500 2.59341 5.48862 3.792386 0.315639 -0.263052
13.57639 3.43872 0.49601 -3.135952 -0.804168 1.857733
16.95299 5.10925 5.28537 -3.629474 -0.013456 -0.962100
0.10805 2.79498 3.14065 -0.209467 3.904533 -0.031205
14.55293 4.96028 3.27835 -0.709425 -4.000264 -1.036810
14.97014 0.54219 8.06748 -0.808137 3.730825 -1.415885
13.04253 0.66234 10.66389 0.506975 -2.356345 -2.965042
14.62178 2.52305 13.26755 2.061985 1.713842 2.941543
13.77582 3.38873 9.23493 -2.171754 -1.823674 2.382307
14.32803 5.37103 14.80722 3.283884 0.845004 -1.166026
14.17208 5.35277 11.70621 -1.139567 -4.229171 1.344781
13.59701 0.74097 15.68654 1.441253 3.914283 0.043277
10.82621 2.62645 15.86181 0.698678 -3.226093 -1.180416
12.24271 6.00357 1.66375 4.155331 -0.872570 0.506743
16.88464 8.34216 5.74035 -4.027074 0.346694 -1.710746
14.02383 8.52184 2.48222 -3.251112 -2.544611 0.600122
16.58483 11.57360 5.45170 -3.709026 -0.990044 1.452366
16.25675 9.74140 3.09163 2.537968 1.881199 3.246084
13.95815 9.60647 5.33391 1.521013 -1.434006 -3.236957
10.73292 7.61683 8.16440 -0.463540 -3.545632 -3.676858
11.62421 5.77480 9.82058 3.129338 -2.675537 -0.014744
15.02368 8.54112 15.24391 4.068840 -1.124269 -1.505318
12.60516 9.01824 8.58971 -0.820369 0.877175 3.131276
16.92533 11.19906 15.34025 -3.831247 0.303484 -2.413212
0.84533 8.80238 13.65466 -2.192907 3.271480 -1.351601
15.20986 6.41629 0.51864 -2.721354 2.503846 -2.257775
14.83903 14.34072 5.32046 3.528283 -0.585166 0.613425
13.96624 15.20233 16.92168 -1.516128 -2.747569 1.272586
16.95570 0.05571 5.49098 -3.507969 0.030292 0.082123
0.48624 14.74091 3.40601 -0.414919 4.097695 -0.512363
15.00051 16.35787 2.83886 0.296853 -3.457272 1.013971
14.04541 11.93427 7.52352 0.573318 3.672593 0.093515
11.17294 13.54911 7.62076 0.737390 -3.936532 0.232348
11.95304 11.85617 10.15168 2.140861 -1.218167 -3.100814
16.20276 13.57948 13.32895 -1.780144 2.195645 2.829824
13.63341 14.61672 9.42179 -3.523692 -1.051763 1.191331
16.27128 16.78616 14.08551 -3.388420 0.455063 -0.995079
16.34848 15.64863 11.05650 1.873849 0.685057 3.573803
13.54016 15.32125 12.63987 2.477973 0.944739 -3.211231
14.17138 12.39055 15.48157 1.829716 3.638469 -0.013025
12.03051 14.28437 14.40020 -1.323999 -3.099340 2.017089
2.77983 4.86763 2.92189 -0.213523 -2.620583 0.357486
0.64989 12.32797 1.86324 0.538041 0.683439 -0.185371
5.25548 2.11801 15.97950 0.312472 -2.305613 -0.244077
6.02077 3.95417 7.17164 -2.891155 5.159638 -0.408837
0.60904 11.31128 11.92914 3.972197 0.232476 -0.703006
4.67269 13.55974 16.06508 -0.026010 -0.089682 0.098203
2.13632 15.33754 9.62211 -1.603714 5.238377 1.187052
8.74812 10.79820 4.57921 0.837612 -3.687529 0.939853
8.65346 2.41592 3.14724 -0.666804 -3.110301 -0.228201
7.56180 14.93239 6.49947 1.768664 -2.175434 0.732668
11.91138 0.96122 1.27489 1.324175 -0.039533 -0.586196
12.55931 6.83333 4.66080 -8.369084 5.132112 -2.885484
13.56261 7.36798 10.09497 0.784979 -1.130083 -0.653088
13.63922 9.58213 11.43073 -3.437792 1.025826 0.501438
2.01889 3.93475 15.49399 -0.711663 1.071156 0.217188
0.80814 8.56626 10.60792 0.907938 -0.135215 1.158314
8.30172 4.36701 7.21996 3.067262 -3.013272 -1.198921
6.30847 10.13891 16.65719 -2.635514 -3.405939 -1.211848
8.18223 16.17988 2.73211 -0.195740 -1.136895 -3.215065
7.96871 0.00007 4.90644 -1.160857 2.112294 1.797755
4.06003 7.05544 9.69765 -1.817793 -0.121902 -0.240689
1.30371 3.16709 11.80258 2.081717 -1.055342 -0.730371
7.42121 6.80366 13.34843 1.804964 0.351089 1.273358
4.86736 9.23883 5.08106 -1.480780 -0.141794 1.069558
2.03132 9.37056 1.27262 -1.700227 -1.646258 0.513653
15.50827 6.31298 7.96784 0.238624 -0.729628 0.490070
1.59240 7.89382 7.67011 -0.895992 -1.233131 -0.306050
1.01878 10.76882 8.69613 -0.608482 0.826295 -0.790148
2.84440 13.68807 9.03162 2.918720 -6.721853 -3.076789
7.43317 10.75353 2.64652 -1.698774 -1.384103 -2.883209
7.04483 11.96905 0.19045 2.422325 5.160914 1.991992
9.76782 12.84052 4.73493 4.309602 5.902754 0.697569
8.09498 15.12710 16.16762 1.393010 -0.935744 0.593732
15.14230 13.10800 2.19043 0.689525 0.650497 -1.032152
5.32976 9.80835 9.85143 -0.255704 1.047426 0.691683
7.01034 12.79157 13.81918 -0.788632 -2.112897 -0.240647
12.11890 14.73080 2.60890 -0.620265 2.202030 0.770413
11.72537 1.30465 7.69634 0.760440 0.100790 -1.267098
0.10072 4.74500 13.15757 -3.095263 1.620991 1.715261
14.17746 6.67762 4.84262 13.357276 -0.722789 1.465118
15.30037 10.50447 12.58043 -0.194649 0.840463 4.555988
12.78563 8.35687 16.47357 0.778330 0.594239 -0.009618
11.62362 12.89871 0.35520 0.229886 0.199321 0.530953
3.27694 5.43422 2.15158 0.595023 0.187567 -0.687421
1.69821 12.45725 2.11555 1.572839 -0.614654 -0.244337
4.61902 2.40976 16.83286 -0.002599 -0.195133 -0.032021
2.22262 5.59098 3.49892 -0.463936 0.270437 0.649483
0.25576 11.66341 1.10763 0.184534 -1.212703 -1.312401
5.57396 3.01570 15.46200 0.168729 0.313846 -0.272693
6.09720 8.98263 4.66231 0.584784 0.279432 -0.676189
2.27697 10.09915 0.17909 -0.255830 0.866502 -0.089932
15.01679 7.46590 8.52077 0.551313 0.078393 -0.917000
2.43935 8.88539 7.40630 0.887687 -0.111550 0.064248
2.02160 10.46865 9.57459 0.234424 1.019074 -0.604927
3.98271 12.97279 9.13704 0.892544 -1.538581 -0.653886
6.92662 11.99978 2.87771 -0.442390 -0.373937 0.055085
7.27677 12.54018 1.34856 1.161389 2.637737 0.514567
8.51129 13.23567 4.53475 -0.314166 -0.036725 0.334008
6.98781 15.70071 15.68607 -0.365895 -0.797985 -0.439544
14.43631 12.31349 2.95742 -1.267335 -0.109068 0.669859
5.89429 10.04092 8.65450 0.883999 -0.135788 0.028024
6.88244 13.93596 13.15710 0.291888 0.766282 0.350580
11.94572 13.48780 3.05130 0.646328 -0.451598 -0.038065
10.64695 1.03979 8.43188 -0.029024 -0.115291 0.922962
0.34084 5.84273 12.43148 -0.553553 0.402887 -0.235601
13.53269 5.52588 5.11420 3.770770 -2.522919 2.000251
16.00510 10.25999 11.50174 0.653125 -0.627259 -0.051191
11.49429 8.10881 16.36216 -0.978280 -0.690577 0.587169
11.73037 11.56470 0.27971 0.397103 -0.349218 -0.754244
6.97329 4.06355 6.73325 -2.042834 0.314618 -0.724340
6.04853 3.78452 8.24501 1.016454 2.311215 0.823144
5.55042 3.10072 6.66564 -0.018564 1.990544 -2.563946
16.96759 11.45642 12.73793 -0.231271 1.073159 1.150433
1.38776 12.07387 11.97466 0.429014 0.330026 -0.080204
0.07423 11.41766 11.00915 -0.234798 0.426308 -0.774097
5.73636 13.51280 15.74933 -0.985868 0.278906 0.047446
4.30520 14.59925 16.02572 -0.079445 -0.201269 -0.137395
4.61096 13.21406 0.10672 -0.077650 0.069951 -0.023720
1.48396 14.58846 9.19212 -2.534935 1.290837 0.525596
2.51578 16.00669 8.83594 0.000246 0.226506 0.037844
2.98357 14.88390 10.14393 0.166590 1.946952 2.060952
7.85583 10.28037 4.27010 -0.248106 -1.163503 1.312474
8.48013 11.47360 5.34477 -1.250313 -0.571696 1.093494
9.16565 11.39164 3.74830 -0.375300 -1.620715 -0.071544
9.56609 2.39665 3.75382 -0.053447 -0.813108 -0.991145
8.81404 1.85873 2.21375 0.728794 0.008997 0.665656
8.41193 3.45912 2.98813 0.811517 0.100578 0.084227
6.93151 15.50831 7.13507 -1.453229 0.677086 1.447268
7.35034 14.08043 5.84181 -0.473371 -0.694737 0.035058
6.96057 15.45436 5.74585 -0.373514 0.405027 -0.483258
12.61340 1.13165 2.11641 -0.241917 -0.054877 -0.285824
10.93109 1.29695 1.52480 -0.922537 0.317149 0.340578
11.90020 16.89884 1.02409 -0.086647 -0.201850 -0.147211
13.04217 6.08430 3.98660 -3.667836 -0.203220 -2.307086
12.91691 6.74874 5.70413 -3.373515 0.726821 1.693331
11.47241 6.69286 4.67102 -0.937312 -0.588382 0.194354
14.08156 8.28656 9.96151 0.733924 0.171434 -0.655245
12.92604 7.42983 10.97637 -0.488093 -0.475659 -0.384809
14.25070 6.55787 10.20723 0.623028 -0.671243 0.339653
13.42084 10.09426 12.40674 -1.107780 -0.498344 -1.226865
13.80004 8.55217 11.61813 0.253663 -0.288283 0.979919
14.52112 9.99534 10.99857 -0.514202 0.113506 -1.733047
2.25295 4.20865 14.45959 -0.525989 -0.282589 0.377787
2.89754 3.58252 16.01373 0.088521 -0.055208 0.064779
1.26005 3.17631 15.51312 -0.876622 -0.166108 -0.177902
1.36234 7.62302 10.55697 -0.308787 -0.150323 0.204274
16.74088 8.36330 10.69167 -0.272596 -0.152543 0.022258
1.01500 9.07953 9.66087 -0.391810 -0.797664 0.510417
7.87372 5.14226 6.52246 -0.513043 -1.665963 -3.548618
7.70674 4.28805 8.14786 -0.443627 -2.935146 0.958463
9.41110 4.55939 7.40979 1.990689 -3.270328 -1.483374
5.66977 11.04602 16.41756 -0.167339 -2.300865 -0.517120
7.35618 10.35042 16.45446 0.246057 -1.677728 -0.650749
5.96217 9.31619 16.04441 -0.251215 -0.604741 -0.472957
8.72418 15.97050 1.80750 -0.025968 -0.255937 -0.449196
8.66288 0.01510 3.21321 0.274146 -0.183225 -1.012286
8.22996 15.30996 3.37561 0.463651 -0.437378 -0.225337
9.01959 16.92236 4.69198 0.567612 -0.264527 0.705541
7.41923 16.14592 4.49691 0.095631 0.614355 0.694165
7.82143 0.05693 5.97414 0.122929 0.244927 0.417083
4.82891 6.31764 9.81570 0.037595 -0.381107 0.414339
4.46125 7.90027 9.14168 -0.339733 -0.133993 0.129106
3.67662 7.35145 10.68034 0.062836 0.141160 0.031831
1.42633 2.09086 11.66201 0.357963 0.115584 -0.101375
1.59605 3.37423 12.84714 0.266076 -0.463466 -0.697352
0.27171 3.44383 11.62217 0.168339 -0.584325 -0.629127
6.56229 6.89892 14.03258 0.677532 -0.023682 -0.457705
7.42518 7.54502 12.53527 0.880728 -0.695464 0.611011
7.42797 5.85051 12.89152 0.152526 -1.141611 -0.296253
-----------------------------------------------------------------------------------
total drift: 0.039045 0.028346 -0.061705
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.9533949248 eV
energy without entropy= -1800.9032396373 energy(sigma->0) = -1800.93667650
d Force = 0.4405237E-01[ 0.440E-01, 0.441E-01] d Energy = 0.4402086E-01 0.315E-04
d Force =-0.2964519E-01[-0.298E-01,-0.295E-01] d Ewald =-0.2964504E-01-0.158E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.43E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 126 -------------------------------------------
--------------------------------------------
Iteration 126( 1) number of electron 1312.0000238 magnetization
--------------------------------------------
Iteration 126( 2) number of electron 1312.0000238 magnetization
--------------------------------------------
Iteration 126( 3) number of electron 1312.0000238 magnetization
--------------------------------------------
Iteration 126( 4) number of electron 1312.0000238 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.3889491 -504.9159236 -540.8155764 -5.4808447 -3.7541978 38.5701952
in kB -172.9650214 -164.6580188 -176.3652465 -1.7873570 -1.2242806 12.5781177
external PRESSURE = -171.3294289 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.31 kB
total pressure = -168.02 kB
Total+kin. -169.571 -161.285 -173.213 -2.111 -0.957 12.603
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12437 1.34052 16.78512 0.183726 -0.667603 0.031176
4.13712 1.63328 6.54897 -2.229181 -0.926250 -1.435284
1.37879 3.74747 1.97389 -1.196811 -0.291667 -0.716178
4.15824 4.05772 4.13619 0.870465 0.480396 1.274571
1.77549 1.76786 8.61713 -0.013845 0.953972 0.074214
4.08962 1.03166 14.66370 -0.953135 -0.753931 -1.348206
2.40368 4.12981 10.64676 0.741045 0.904550 -1.601403
4.57828 3.98437 13.03319 0.277571 -0.073047 -0.429763
1.39643 5.47969 16.38676 -1.163775 1.104817 0.732133
4.99633 5.44508 6.84377 -2.467730 1.385971 -1.077898
0.97903 10.59815 2.66089 -0.654116 -0.131605 2.215814
3.99473 10.73381 3.83851 -1.143826 1.020730 -1.797385
2.63122 6.34769 8.69345 0.754451 -2.359239 -0.132469
3.99867 6.59648 15.27490 -0.758278 0.359117 0.525216
1.39861 9.61898 12.04474 1.144807 -0.674755 1.727152
4.21300 9.19343 13.34009 -0.231987 0.330463 -0.593388
1.24259 13.26336 0.27389 -0.174738 1.171500 -0.985744
4.00955 13.25884 5.88284 -1.369185 -0.481997 -0.228129
1.52634 15.85456 2.12579 -0.322393 0.229659 -0.119388
4.10327 16.17399 4.30072 -0.335393 0.057659 -0.379056
1.48827 12.63325 7.77545 -0.662142 -0.306905 -3.298121
3.63190 12.44699 15.00142 -1.539357 -0.801372 -1.358682
1.20552 16.34067 10.87235 -2.738271 2.457109 2.569321
3.83507 15.29555 12.83384 -0.670396 -0.112421 0.259722
6.87809 1.21240 16.74708 0.834747 -0.849078 0.196799
8.16562 2.78614 6.40666 1.721643 -4.909925 -1.555441
7.01195 3.81199 2.00408 -0.701678 0.360760 -1.056363
10.05805 4.15639 4.24740 0.568921 -0.114310 -0.423417
6.64953 1.48732 8.77383 0.987676 -1.226636 1.372586
9.64308 1.55974 14.56466 0.082487 0.129079 -0.398302
7.18986 3.98499 11.03419 0.125871 -0.619823 0.461707
9.97772 4.17276 12.52874 0.307604 0.336920 0.183172
6.73054 6.66266 0.02246 0.721233 -0.252968 0.593089
9.77661 6.67407 6.79563 1.916594 2.937431 -0.265892
6.05838 9.64984 1.45618 -2.221421 -1.597202 0.388682
10.02202 9.58431 5.20783 0.974575 -0.441929 0.522068
7.09497 6.38537 8.92624 -1.891779 1.616198 1.446539
8.98924 7.03106 14.35625 2.009856 -0.049651 0.728438
6.78090 9.00742 11.19296 2.191548 0.094458 0.594873
9.74022 10.00074 12.45578 0.152919 -0.304418 -0.555318
8.04824 13.04895 15.66755 2.385249 0.964932 -0.782131
10.01614 12.21570 6.76335 0.472951 -0.226347 2.912378
6.37853 16.55792 2.34531 -1.600849 0.382037 -1.303749
7.28083 1.58570 4.11683 -1.994031 0.048112 0.061560
7.09531 13.61462 7.76528 0.346586 -1.835547 1.854629
10.46446 13.17119 13.93997 0.123083 -0.219479 0.221546
6.57798 15.69425 10.38942 0.713568 -0.883370 -0.512827
9.59394 15.92076 12.30643 0.407971 -0.351708 0.004485
12.48516 1.94906 16.78232 0.823899 1.017084 -1.360202
16.02467 1.43832 6.61723 0.301027 -0.082884 0.290029
12.97284 4.37006 2.17216 -0.667646 -0.473762 -1.638056
15.86355 3.83974 4.27321 1.264898 -0.259559 0.297520
13.43845 1.47171 8.95074 1.393697 0.183503 2.368540
15.24574 1.38175 14.76110 -0.688221 -0.559753 0.053464
12.79697 4.42316 10.67421 -0.633244 0.451824 -0.238386
14.98655 4.45769 13.25775 -2.401642 0.698817 0.201740
13.58895 7.26149 1.11524 0.675391 -0.907746 1.189098
15.95544 6.64876 5.90712 4.230882 0.597109 0.227732
12.95612 8.57821 4.05766 0.110006 4.246505 -2.337193
15.87413 9.80333 4.92818 0.639810 -0.335529 -0.953681
12.47072 7.05417 8.59782 -4.058983 2.335729 2.419457
15.51126 6.68300 15.65309 -0.389951 -0.353017 0.179874
12.18864 9.87514 10.27023 -2.336698 0.368632 -2.889788
16.31305 9.70931 14.27046 2.215716 -1.327690 2.307875
13.00921 13.74238 15.99167 1.323676 0.147688 -1.260205
15.55921 12.87070 6.47650 0.195751 0.618357 -0.060386
14.10063 14.92510 1.84196 0.316366 0.836878 -0.615124
16.05202 15.64061 4.31579 0.049652 -0.261065 -1.085817
12.71373 12.95812 8.67281 -0.729702 0.015292 0.393470
15.96114 12.85874 15.13235 0.232532 -0.356845 0.239073
12.74263 15.72410 10.85433 0.382150 0.534799 0.237777
15.55643 15.38900 12.82151 0.339716 -0.082183 -0.991461
0.33745 16.97273 1.02448 3.873775 0.439694 -0.144565
3.19408 2.99994 5.51082 3.796044 -1.106180 -0.590860
2.26282 2.50874 0.79772 -4.047591 -0.376888 0.846096
4.97400 5.57923 4.98540 -1.463020 -2.693545 1.993395
5.56372 2.98273 3.19490 -1.218031 7.138977 -0.491769
2.81747 0.57657 7.54403 0.193654 4.125318 0.345812
0.40357 2.59873 7.47488 0.047139 -3.895673 0.563708
0.91878 1.10229 10.22137 2.057578 -2.509263 -2.775190
3.98519 2.09296 12.97843 1.335813 1.946905 3.164362
3.04277 3.05522 9.23588 -3.841176 -0.946904 1.403177
4.06594 4.68654 14.77911 3.080408 3.335535 -3.354794
6.49545 4.10846 12.84497 -2.871606 -0.744638 -3.223887
3.80657 4.98174 11.62652 -0.749472 -3.925361 1.410670
2.18904 0.49742 15.28706 1.355292 2.518797 1.927667
16.53893 2.37331 15.99132 0.198877 -3.976128 -0.841057
0.42177 4.96781 0.90895 3.891539 -1.196211 -0.704459
4.81952 12.47055 4.30312 -3.013408 -1.145033 2.259097
4.24827 10.17217 1.98874 3.644161 0.765121 2.685958
2.09137 10.81439 4.20853 1.891520 -0.926424 -3.843340
3.25108 5.10857 7.45279 2.526463 3.286396 0.845755
1.46356 5.48646 9.85648 3.727645 -1.045249 -0.728508
3.09966 7.77977 14.06644 4.667229 0.001658 1.156438
4.72207 10.71167 14.65515 -3.483582 -0.052246 -2.349092
5.83887 8.26469 12.69756 -3.346035 4.744491 -1.939763
3.28450 9.88943 11.90729 -1.492293 -2.121241 3.576302
2.91016 6.55221 16.80145 -0.200413 -1.688413 -3.830469
0.31298 6.41684 15.16156 -1.778114 -0.543226 4.521056
3.33775 15.05704 5.60978 3.123043 -1.124696 -2.315588
2.44952 14.65071 0.89827 -3.914016 -0.206969 1.290321
5.14033 0.53774 5.29145 -4.357140 -0.987818 1.271772
5.27957 15.27980 3.15159 -0.462121 3.836533 1.076663
2.75368 0.01552 3.15623 0.377602 -3.857133 0.287449
2.36142 12.28238 6.13228 1.989962 2.991152 2.779487
16.84076 13.64823 7.62879 1.048630 -3.316708 -1.833182
3.09619 13.44970 13.37568 2.176459 1.411750 1.664352
4.92237 16.27991 14.17682 -3.728611 1.311371 -1.785351
4.86093 14.87216 11.14111 0.978828 2.173046 1.775542
2.21452 16.42382 12.54065 1.351175 -2.322609 -2.559848
2.05613 11.95405 16.04154 2.219716 3.627302 0.391101
16.70422 14.03937 16.42640 1.610175 -3.935995 -1.223481
6.17178 16.63115 0.52137 1.177490 3.159642 1.979417
9.56446 2.59744 5.26105 -0.732602 2.927922 4.294876
7.90426 2.31286 1.09593 -5.078428 0.390630 -4.241515
10.91014 5.49883 5.57906 -3.841246 -0.982992 0.429552
11.54414 3.33336 3.09656 0.818472 3.600042 0.251099
8.43354 4.95504 3.12259 0.246025 0.157017 0.281677
8.18447 1.43443 7.69256 -3.166180 2.425456 0.072451
5.29558 2.54606 7.90851 -2.098904 -10.100149 3.027829
5.98323 16.76361 8.90983 2.385746 1.353399 2.499257
8.83092 2.86957 13.42757 4.035396 -0.029165 0.458667
7.18037 2.09298 10.55982 -1.156245 2.860952 -2.606520
10.41323 5.75008 13.71937 -2.982669 -0.746533 -1.079400
11.67149 3.31801 11.87508 -1.214046 3.758458 -0.895698
8.97389 4.70746 11.01826 -2.117309 -2.594529 2.874035
8.15557 0.52097 15.38288 0.559050 3.916200 0.880219
6.13635 4.84094 0.50528 2.489133 2.211500 1.329062
8.95708 7.96490 5.66838 3.762718 0.318684 1.376961
6.46202 7.75701 1.65141 -0.217071 1.212684 -3.388419
10.80258 10.47209 6.67313 -2.673055 1.668519 -2.194335
11.26649 9.37707 3.68994 1.125196 -1.129199 3.836795
8.48037 5.58458 7.81722 1.679590 14.795211 7.480817
5.79217 7.00774 7.72082 1.608321 -3.612649 0.044953
6.14261 4.99873 9.87025 4.227516 -0.074122 1.197180
9.69453 8.95045 14.20986 -0.925328 -1.380975 -2.563610
7.89421 7.69938 10.21373 -3.542014 -0.184876 -0.676723
10.89062 11.70087 12.64693 -2.832161 -0.308501 2.350442
10.59891 9.00813 11.05294 0.991382 3.908180 1.720075
7.91871 10.46365 11.86147 1.478624 -3.939685 -0.075400
8.62879 6.65588 16.33931 -2.950078 0.826505 -1.844732
5.69605 7.35921 15.60749 -2.103864 -3.073272 2.247668
6.71182 2.66751 5.42889 4.238384 -2.630146 -1.765920
5.95677 1.15296 3.00969 3.024939 -6.290259 -0.728534
8.21753 12.02272 7.51975 1.082008 3.286161 -0.789959
5.12478 13.11502 7.61290 1.554894 0.598482 -2.603302
9.08534 14.33028 13.26522 4.324214 1.379162 -1.141380
7.57189 14.23380 9.61140 -3.138366 1.671424 -1.724013
10.64586 0.23959 13.46089 -4.029124 0.179899 0.021086
10.75582 15.37343 10.79528 1.586239 1.730523 3.087869
7.80045 16.73285 11.66723 0.791156 -3.541473 -1.249395
9.77074 12.43176 15.46874 -2.041826 2.117787 -3.009470
14.91508 2.59338 5.48860 3.791887 0.314895 -0.262850
13.57636 3.43867 0.49597 -3.136278 -0.805327 1.857512
16.95298 5.10921 5.28540 -3.630190 -0.012269 -0.961869
0.10814 2.79494 3.14073 -0.209793 3.904419 -0.031624
14.55292 4.96019 3.27832 -0.709146 -3.999701 -1.035831
14.97013 0.54215 8.06742 -0.807825 3.730802 -1.416268
13.04251 0.66231 10.66386 0.507139 -2.356251 -2.965338
14.62180 2.52307 13.26765 2.061784 1.713178 2.941099
13.77574 3.38876 9.23486 -2.171132 -1.823946 2.382240
14.32809 5.37103 14.80726 3.283779 0.845127 -1.166552
14.17211 5.35279 11.70620 -1.139626 -4.229460 1.344818
13.59693 0.74107 15.68654 1.440778 3.912929 0.044057
10.82623 2.62643 15.86186 0.699495 -3.226389 -1.179544
12.24270 6.00360 1.66379 4.155816 -0.873274 0.506332
16.88461 8.34211 5.74036 -4.026477 0.346612 -1.710569
14.02377 8.52193 2.48225 -3.250247 -2.544373 0.599884
16.58477 11.57367 5.45169 -3.708653 -0.989599 1.452283
16.25672 9.74142 3.09168 2.537647 1.881221 3.246075
13.95818 9.60640 5.33392 1.521275 -1.434011 -3.236503
10.73288 7.61680 8.16440 -0.463524 -3.545360 -3.676541
11.62422 5.77474 9.82058 3.129300 -2.675170 -0.014515
15.02374 8.54113 15.24392 4.068902 -1.123950 -1.505526
12.60516 9.01825 8.58970 -0.820436 0.876146 3.131620
16.92529 11.19908 15.34026 -3.831720 0.304772 -2.412555
0.84535 8.80238 13.65463 -2.192792 3.271566 -1.351576
15.20980 6.41630 0.51858 -2.720795 2.503760 -2.257298
14.83905 14.34069 5.32046 3.527613 -0.583488 0.611459
13.96622 15.20230 16.92179 -1.517704 -2.747953 1.273556
16.95569 0.05572 5.49098 -3.508861 0.029564 0.081366
0.48624 14.74099 3.40604 -0.417163 4.097460 -0.511843
15.00055 16.35779 2.83882 0.292877 -3.458012 1.012423
14.04536 11.93433 7.52355 0.573459 3.672345 0.092940
11.17294 13.54908 7.62074 0.737379 -3.936151 0.232381
11.95313 11.85621 10.15172 2.140093 -1.218665 -3.100603
16.20277 13.57953 13.32900 -1.780954 2.194718 2.830551
13.63334 14.61671 9.42176 -3.523484 -1.051518 1.191599
16.27122 16.78619 14.08544 -3.388498 0.454476 -0.994499
16.34846 15.64871 11.05649 1.873943 0.684437 3.574309
13.54016 15.32132 12.63981 2.478166 0.944231 -3.210531
14.17137 12.39057 15.48159 1.825500 3.639251 -0.011070
12.03048 14.28436 14.40020 -1.322100 -3.100134 2.020753
2.77989 4.86760 2.92192 -0.214880 -2.620791 0.356717
0.65000 12.32799 1.86324 0.537136 0.682637 -0.186293
5.25550 2.11797 15.97951 0.309575 -2.304960 -0.241238
6.02078 3.95434 7.17158 -2.896338 5.154305 -0.408809
0.60912 11.31129 11.92914 3.980812 0.231491 -0.709239
4.67264 13.55973 16.06499 -0.022813 -0.085946 0.100637
2.13629 15.33762 9.62214 -1.597228 5.235284 1.185443
8.74816 10.79811 4.57926 0.839423 -3.691045 0.932322
8.65350 2.41585 3.14717 -0.664350 -3.110772 -0.227629
7.56182 14.93234 6.49945 1.767585 -2.177541 0.725985
11.91142 0.96123 1.27488 1.331385 -0.042565 -0.584330
12.55916 6.83328 4.66074 -8.352219 5.126091 -2.880909
13.56263 7.36796 10.09503 0.776192 -1.132848 -0.652908
13.63920 9.58211 11.43070 -3.444473 1.032585 0.507433
2.01888 3.93473 15.49391 -0.712184 1.075185 0.217419
0.80809 8.56626 10.60795 0.909215 -0.137561 1.155060
8.30179 4.36699 7.21996 3.071526 -3.001220 -1.195788
6.30849 10.13883 16.65717 -2.640086 -3.400170 -1.212177
8.18223 16.17995 2.73210 -0.195191 -1.138856 -3.217385
7.96871 16.99996 4.90652 -1.165423 2.114197 1.794219
4.06007 7.05540 9.69771 -1.821882 -0.119245 -0.241241
1.30381 3.16714 11.80252 2.083295 -1.058104 -0.726292
7.42115 6.80359 13.34846 1.804847 0.360406 1.275441
4.86742 9.23884 5.08101 -1.483887 -0.141377 1.071187
2.03136 9.37053 1.27270 -1.700493 -1.645126 0.512946
15.50824 6.31295 7.96786 0.236937 -0.724717 0.491909
1.59240 7.89382 7.67010 -0.895945 -1.233566 -0.305722
1.01876 10.76880 8.69611 -0.603702 0.826030 -0.786644
2.84446 13.68805 9.03159 2.919062 -6.716467 -3.072590
7.43317 10.75355 2.64653 -1.700296 -1.379281 -2.881042
7.04483 11.96908 0.19043 2.420658 5.156149 1.986769
9.76783 12.84052 4.73496 4.310644 5.902938 0.697775
8.09496 15.12714 16.16763 1.393830 -0.936332 0.593076
15.14228 13.10800 2.19035 0.691518 0.653899 -1.035657
5.32970 9.80834 9.85145 -0.254884 1.047529 0.690202
7.01039 12.79155 13.81922 -0.787721 -2.115367 -0.240194
12.11887 14.73082 2.60886 -0.621388 2.200546 0.769221
11.72537 1.30471 7.69633 0.760643 0.101161 -1.267820
0.10071 4.74505 13.15760 -3.094576 1.620019 1.713993
14.17752 6.67760 4.84264 13.340047 -0.725362 1.462751
15.30042 10.50447 12.58046 -0.197987 0.841743 4.559728
12.78564 8.35683 16.47358 0.781451 0.596250 -0.009728
11.62367 12.89873 0.35519 0.227655 0.197605 0.531688
3.27668 5.43439 2.15157 0.596158 0.187484 -0.687870
1.69840 12.45720 2.11542 1.572266 -0.615313 -0.244616
4.61902 2.40963 16.83304 -0.000564 -0.195708 -0.035388
2.22255 5.59088 3.49886 -0.464555 0.270934 0.650801
0.25627 11.66313 1.10759 0.185943 -1.212196 -1.312229
5.57387 3.01566 15.46196 0.168801 0.314348 -0.272421
6.09710 8.98264 4.66215 0.587746 0.278790 -0.677246
2.27676 10.09931 0.17921 -0.255707 0.865730 -0.089623
15.01686 7.46616 8.52087 0.553065 0.073611 -0.919048
2.43940 8.88533 7.40635 0.887979 -0.110915 0.064113
2.02193 10.46881 9.57456 0.230248 1.019381 -0.607866
3.98285 12.97253 9.13684 0.889328 -1.535905 -0.653859
6.92657 12.00003 2.87760 -0.440790 -0.378114 0.054232
7.27677 12.54033 1.34836 1.161863 2.638636 0.517413
8.51134 13.23562 4.53472 -0.314924 -0.036395 0.333710
6.98767 15.70044 15.68604 -0.365926 -0.797077 -0.439426
14.43650 12.31349 2.95723 -1.270398 -0.112389 0.673355
5.89422 10.04095 8.65445 0.883263 -0.135979 0.029364
6.88209 13.93573 13.15699 0.292161 0.768324 0.349616
11.94578 13.48783 3.05122 0.645807 -0.452291 -0.036436
10.64701 1.03947 8.43180 -0.029237 -0.115661 0.922921
0.34053 5.84281 12.43145 -0.553346 0.402727 -0.235491
13.53299 5.52575 5.11449 3.767989 -2.516827 1.997649
16.00514 10.26006 11.50198 0.655700 -0.628353 -0.056130
11.49448 8.10853 16.36203 -0.981394 -0.691391 0.586729
11.73062 11.56473 0.27956 0.396938 -0.348602 -0.753034
6.97307 4.06348 6.73297 -2.037675 0.316534 -0.724406
6.04822 3.78484 8.24500 1.015797 2.309084 0.820989
5.55044 3.10098 6.66531 -0.018985 1.992271 -2.558756
16.96816 11.45664 12.73788 -0.239719 1.074016 1.160228
1.38791 12.07385 11.97454 0.429424 0.329209 -0.080776
0.07421 11.41787 11.00935 -0.236471 0.426280 -0.777275
5.73648 13.51287 15.74933 -0.989948 0.279264 0.048116
4.30504 14.59935 16.02598 -0.077908 -0.205196 -0.137957
4.61098 13.21390 0.10665 -0.077614 0.070348 -0.025461
1.48389 14.58864 9.19211 -2.533512 1.289448 0.524993
2.51588 16.00692 8.83602 -0.001282 0.223732 0.040079
2.98361 14.88434 10.14433 0.163816 1.944366 2.055703
7.85581 10.28040 4.27037 -0.248922 -1.164868 1.310703
8.48011 11.47339 5.34455 -1.251353 -0.564559 1.101286
9.16571 11.39172 3.74839 -0.376046 -1.622593 -0.070897
9.56612 2.39650 3.75387 -0.054462 -0.814118 -0.991243
8.81409 1.85845 2.21370 0.727911 0.011965 0.667382
8.41235 3.45923 2.98847 0.808550 0.100495 0.080901
6.93155 15.50819 7.13499 -1.455099 0.678826 1.449399
7.35036 14.08016 5.84190 -0.472770 -0.691563 0.036795
6.96049 15.45437 5.74573 -0.371185 0.401849 -0.480111
12.61361 1.13163 2.11644 -0.245013 -0.055376 -0.288398
10.93129 1.29713 1.52457 -0.927092 0.318153 0.342867
11.90020 16.89882 1.02404 -0.087164 -0.200718 -0.146977
13.04197 6.08407 3.98635 -3.666353 -0.199531 -2.299842
12.91652 6.74901 5.70435 -3.370348 0.724958 1.686586
11.47218 6.69282 4.67118 -0.936046 -0.587845 0.194158
14.08148 8.28636 9.96155 0.737402 0.177999 -0.655761
12.92588 7.42982 10.97633 -0.487116 -0.474956 -0.385199
14.25051 6.55784 10.20736 0.625944 -0.674261 0.339709
13.42056 10.09432 12.40685 -1.105043 -0.500249 -1.231500
13.80030 8.55243 11.61831 0.253748 -0.296658 0.980277
14.52088 9.99533 10.99855 -0.508138 0.117194 -1.734582
2.25284 4.20881 14.45955 -0.525220 -0.283026 0.377782
2.89742 3.58263 16.01381 0.090957 -0.056285 0.064893
1.26011 3.17635 15.51306 -0.878618 -0.168191 -0.177957
1.36244 7.62307 10.55660 -0.309884 -0.149431 0.206307
16.74084 8.36316 10.69156 -0.272054 -0.152414 0.022320
1.01507 9.07940 9.66084 -0.392483 -0.795971 0.510893
7.87346 5.14211 6.52197 -0.507120 -1.668707 -3.538743
7.70658 4.28739 8.14788 -0.437333 -2.928715 0.953454
9.41172 4.55916 7.40949 1.976502 -3.266267 -1.482924
5.66936 11.04592 16.41729 -0.160991 -2.304480 -0.514277
7.35617 10.35030 16.45422 0.245019 -1.676920 -0.650442
5.96204 9.31598 16.04467 -0.251061 -0.605103 -0.473569
8.72425 15.97056 1.80751 -0.026634 -0.256232 -0.449696
8.66308 0.01499 3.21305 0.274834 -0.179587 -1.008806
8.22993 15.31001 3.37551 0.463670 -0.438964 -0.223915
9.01952 16.92229 4.69223 0.571204 -0.265280 0.703662
7.41907 16.14592 4.49690 0.096639 0.614684 0.694326
7.82131 0.05692 5.97412 0.122319 0.244756 0.419991
4.82888 6.31772 9.81574 0.040652 -0.384440 0.414806
4.46120 7.90006 9.14144 -0.339565 -0.132872 0.130361
3.67653 7.35133 10.68040 0.063725 0.141935 0.030734
1.42629 2.09083 11.66217 0.357741 0.116491 -0.102792
1.59645 3.37397 12.84713 0.263648 -0.461558 -0.699014
0.27188 3.44395 11.62212 0.166601 -0.583810 -0.628444
6.56233 6.89895 14.03283 0.678255 -0.022889 -0.460538
7.42559 7.54470 12.53496 0.878190 -0.695137 0.612958
7.42789 5.85065 12.89162 0.152397 -1.150064 -0.298958
-----------------------------------------------------------------------------------
total drift: 0.036037 0.025889 -0.057980
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.9978025593 eV
energy without entropy= -1800.9468571966 energy(sigma->0) = -1800.98082077
d Force = 0.4437720E-01[ 0.443E-01, 0.444E-01] d Energy = 0.4440763E-01-0.304E-04
d Force =-0.2909924E-01[-0.292E-01,-0.290E-01] d Ewald =-0.2909881E-01-0.432E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.43E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 127 -------------------------------------------
--------------------------------------------
Iteration 127( 1) number of electron 1312.0000238 magnetization
--------------------------------------------
Iteration 127( 2) number of electron 1312.0000238 magnetization
--------------------------------------------
Iteration 127( 3) number of electron 1312.0000238 magnetization
--------------------------------------------
Iteration 127( 4) number of electron 1312.0000238 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.4246595 -504.9254961 -540.8750812 -5.4823889 -3.7575295 38.5302418
in kB -172.9766669 -164.6611405 -176.3846516 -1.7878606 -1.2253671 12.5650885
external PRESSURE = -171.3408197 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.32 kB
total pressure = -168.03 kB
Total+kin. -169.574 -161.275 -173.226 -2.114 -0.957 12.592
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12438 1.34046 16.78514 0.183469 -0.666318 0.030891
4.13708 1.63328 6.54898 -2.227029 -0.925067 -1.434184
1.37875 3.74744 1.97389 -1.196081 -0.291470 -0.715537
4.15822 4.05772 4.13616 0.871404 0.480769 1.275014
1.77549 1.76786 8.61718 -0.014615 0.953528 0.074821
4.08957 1.03165 14.66371 -0.952610 -0.753838 -1.347838
2.40368 4.12976 10.64675 0.742065 0.906029 -1.602530
4.57822 3.98439 13.03314 0.278247 -0.072772 -0.429164
1.39645 5.47968 16.38680 -1.163792 1.104112 0.731257
4.99635 5.44506 6.84373 -2.468921 1.388195 -1.078561
0.97902 10.59817 2.66089 -0.653605 -0.131670 2.216959
3.99476 10.73383 3.83852 -1.144504 1.020293 -1.797736
2.63125 6.34774 8.69346 0.754562 -2.360803 -0.132518
3.99869 6.59651 15.27490 -0.758772 0.357850 0.524782
1.39856 9.61895 12.04471 1.145929 -0.674261 1.727724
4.21301 9.19340 13.34012 -0.232126 0.330604 -0.594907
1.24256 13.26335 0.27387 -0.174560 1.171458 -0.985477
4.00958 13.25883 5.88281 -1.369412 -0.482442 -0.227676
1.52631 15.85456 2.12576 -0.321701 0.229616 -0.119179
4.10319 16.17396 4.30071 -0.334540 0.057886 -0.379380
1.48829 12.63325 7.77541 -0.658803 -0.306666 -3.295836
3.63195 12.44702 15.00142 -1.540441 -0.802531 -1.359756
1.20554 16.34066 10.87235 -2.738606 2.458255 2.566364
3.83501 15.29560 12.83387 -0.670000 -0.112617 0.259488
6.87804 1.21241 16.74709 0.835507 -0.849356 0.196393
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1.36253 7.62312 10.55623 -0.311032 -0.148489 0.208358
16.74080 8.36303 10.69146 -0.271476 -0.152288 0.022379
1.01513 9.07927 9.66080 -0.393189 -0.794363 0.511398
7.87321 5.14196 6.52148 -0.501324 -1.671276 -3.528849
7.70643 4.28673 8.14791 -0.430886 -2.922150 0.948379
9.41235 4.55893 7.40919 1.962403 -3.262239 -1.482457
5.66894 11.04582 16.41702 -0.154393 -2.308299 -0.511396
7.35616 10.35017 16.45398 0.243954 -1.676031 -0.650068
5.96190 9.31577 16.04493 -0.250764 -0.605233 -0.474031
8.72432 15.97062 1.80751 -0.027533 -0.256428 -0.449369
8.66329 0.01488 3.21290 0.275316 -0.176446 -1.005549
8.22990 15.31007 3.37541 0.463828 -0.440055 -0.222873
9.01945 16.92222 4.69249 0.574424 -0.266137 0.701772
7.41890 16.14593 4.49689 0.097668 0.615044 0.694483
7.82118 0.05691 5.97409 0.121758 0.244594 0.422762
4.82886 6.31780 9.81578 0.043646 -0.387732 0.415249
4.46116 7.89985 9.14120 -0.339341 -0.131772 0.131688
3.67644 7.35122 10.68046 0.064679 0.142664 0.029531
1.42626 2.09080 11.66234 0.357329 0.117605 -0.104126
1.59686 3.37371 12.84713 0.261338 -0.459589 -0.700547
0.27205 3.44407 11.62207 0.164294 -0.583127 -0.627874
6.56236 6.89898 14.03307 0.678872 -0.022113 -0.463381
7.42601 7.54438 12.53466 0.875703 -0.694655 0.614908
7.42782 5.85078 12.89173 0.152266 -1.158647 -0.301667
-----------------------------------------------------------------------------------
total drift: 0.039024 0.020722 -0.059077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.0425154346 eV
energy without entropy= -1800.9919261197 energy(sigma->0) = -1801.02565233
d Force = 0.4470179E-01[ 0.447E-01, 0.448E-01] d Energy = 0.4471288E-01-0.111E-04
d Force =-0.2855900E-01[-0.287E-01,-0.284E-01] d Ewald =-0.2855894E-01-0.626E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.43E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 128 -------------------------------------------
--------------------------------------------
Iteration 128( 1) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 128( 2) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 128( 3) number of electron 1312.0000239 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.4510571 -504.9485485 -540.8991894 -5.4775789 -3.7663389 38.5031473
in kB -172.9852755 -164.6686581 -176.3925136 -1.7862920 -1.2282399 12.5562528
external PRESSURE = -171.3488157 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.33 kB
total pressure = -168.02 kB
Total+kin. -169.573 -161.270 -173.227 -2.115 -0.958 12.585
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12440 1.34040 16.78516 0.182878 -0.665544 0.030929
4.13704 1.63327 6.54900 -2.225171 -0.923634 -1.432844
1.37870 3.74742 1.97389 -1.195203 -0.291188 -0.714482
4.15820 4.05773 4.13612 0.872714 0.480923 1.275412
1.77548 1.76787 8.61723 -0.014907 0.953605 0.074359
4.08952 1.03165 14.66371 -0.951937 -0.753618 -1.347871
2.40369 4.12972 10.64674 0.742941 0.907831 -1.603929
4.57815 3.98440 13.03309 0.278834 -0.072140 -0.428872
1.39646 5.47967 16.38684 -1.163497 1.103638 0.730103
4.99637 5.44503 6.84369 -2.470522 1.390593 -1.079003
0.97900 10.59819 2.66089 -0.653740 -0.131048 2.217972
3.99478 10.73385 3.83853 -1.145492 1.019653 -1.797848
2.63127 6.34779 8.69347 0.754623 -2.362400 -0.132370
3.99870 6.59654 15.27489 -0.759486 0.356604 0.523837
1.39851 9.61893 12.04467 1.147565 -0.673953 1.728190
4.21301 9.19337 13.34015 -0.232035 0.330873 -0.596824
1.24253 13.26334 0.27386 -0.176100 1.172097 -0.986365
4.00962 13.25882 5.88279 -1.369998 -0.482557 -0.227105
1.52628 15.85456 2.12573 -0.322680 0.228527 -0.117913
4.10311 16.17394 4.30070 -0.334132 0.058329 -0.379799
1.48831 12.63325 7.77536 -0.660764 -0.305902 -3.294859
3.63200 12.44705 15.00142 -1.541243 -0.803960 -1.360821
1.20556 16.34066 10.87235 -2.740236 2.458798 2.567366
3.83495 15.29566 12.83390 -0.669373 -0.113393 0.259272
6.87798 1.21243 16.74711 0.836579 -0.850015 0.195976
8.16562 2.78609 6.40658 1.723550 -4.907474 -1.551045
7.01196 3.81194 2.00403 -0.698451 0.358299 -1.053968
10.05797 4.15639 4.24736 0.570259 -0.114633 -0.422507
6.64943 1.48730 8.77392 0.986651 -1.222964 1.368883
9.64301 1.55981 14.56465 0.082617 0.128242 -0.396931
7.18985 3.98500 11.03422 0.125470 -0.620098 0.461861
9.97779 4.17275 12.52871 0.306721 0.337083 0.183573
6.73054 6.66267 0.02246 0.720107 -0.253918 0.593379
9.77659 6.67416 6.79562 1.911095 2.931841 -0.263325
6.05834 9.64981 1.45624 -2.219966 -1.594687 0.387183
10.02199 9.58431 5.20794 0.976117 -0.442179 0.521734
7.09497 6.38539 8.92638 -1.890259 1.612520 1.442100
8.98914 7.03103 14.35631 2.011622 -0.049435 0.727114
6.78091 9.00739 11.19294 2.189457 0.096192 0.595874
9.74027 10.00067 12.45568 0.152273 -0.302200 -0.555189
8.04825 13.04894 15.66765 2.388364 0.966929 -0.784994
10.01614 12.21574 6.76355 0.471304 -0.225970 2.907875
6.37848 16.55791 2.34531 -1.597846 0.382898 -1.304226
7.28086 1.58574 4.11685 -1.992562 0.043882 0.060637
7.09526 13.61449 7.76531 0.346308 -1.834714 1.853417
10.46452 13.17127 13.93987 0.124702 -0.219475 0.225439
6.57805 15.69434 10.38940 0.714116 -0.883833 -0.510695
9.59389 15.92069 12.30647 0.408976 -0.352529 0.006192
12.48515 1.94907 16.78225 0.823799 1.014865 -1.358930
16.02474 1.43828 6.61719 0.300808 -0.083942 0.289482
12.97278 4.37002 2.17211 -0.667315 -0.475286 -1.637696
15.86354 3.83973 4.27325 1.265121 -0.260423 0.297957
13.43850 1.47167 8.95067 1.392378 0.183452 2.367815
15.24574 1.38174 14.76102 -0.689794 -0.559328 0.054162
12.79696 4.42326 10.67420 -0.634079 0.450904 -0.239590
14.98652 4.45765 13.25777 -2.399391 0.698531 0.202390
13.58907 7.26154 1.11529 0.674755 -0.907681 1.189493
15.95550 6.64886 5.90718 4.231256 0.597641 0.229063
12.95615 8.57828 4.05779 0.108693 4.242636 -2.338191
15.87423 9.80324 4.92822 0.638552 -0.334322 -0.955037
12.47059 7.05425 8.59779 -4.056553 2.336059 2.421855
15.51130 6.68302 15.65302 -0.389565 -0.353011 0.180073
12.18863 9.87517 10.27019 -2.336577 0.366609 -2.888824
16.31314 9.70929 14.27041 2.215084 -1.325532 2.307017
13.00922 13.74235 15.99163 1.320261 0.147161 -1.254505
15.55923 12.87064 6.47648 0.195662 0.620687 -0.061263
14.10070 14.92508 1.84190 0.308599 0.836253 -0.613545
16.05206 15.64059 4.31588 0.045972 -0.261129 -1.089364
12.71365 12.95814 8.67289 -0.727596 0.015153 0.392492
15.96107 12.85870 15.13232 0.230571 -0.357018 0.241127
12.74267 15.72408 10.85432 0.381775 0.535088 0.239158
15.55644 15.38901 12.82154 0.339649 -0.081911 -0.992007
0.33746 16.97274 1.02455 3.874616 0.439628 -0.145442
3.19417 3.00004 5.51088 3.795396 -1.107500 -0.590666
2.26268 2.50871 0.79761 -4.047186 -0.378074 0.845768
4.97398 5.57906 4.98543 -1.463227 -2.692743 1.991532
5.56358 2.98285 3.19498 -1.216964 7.134536 -0.491525
2.81749 0.57660 7.54401 0.194144 4.125833 0.345275
0.40358 2.59860 7.47501 0.047380 -3.894996 0.563261
0.91871 1.10223 10.22136 2.057849 -2.507085 -2.775167
3.98520 2.09295 12.97848 1.335055 1.946967 3.164090
3.04275 3.05518 9.23593 -3.841030 -0.947023 1.402471
4.06595 4.68675 14.77909 3.079382 3.334947 -3.353926
6.49535 4.10845 12.84492 -2.871237 -0.744567 -3.223965
3.80647 4.98176 11.62660 -0.748888 -3.925971 1.410298
2.18910 0.49738 15.28700 1.355642 2.518669 1.927889
16.53910 2.37328 15.99124 0.198918 -3.976757 -0.840405
0.42185 4.96782 0.90897 3.890611 -1.196403 -0.704076
4.81948 12.47064 4.30322 -3.013042 -1.144474 2.259234
4.24818 10.17228 1.98884 3.645076 0.764986 2.685845
2.09140 10.81441 4.20846 1.891739 -0.926369 -3.842378
3.25105 5.10864 7.45277 2.527029 3.285787 0.845650
1.46360 5.48649 9.85653 3.727032 -1.046192 -0.728360
3.09975 7.77982 14.06641 4.667400 0.001717 1.157107
4.72210 10.71179 14.65524 -3.484213 -0.051205 -2.348737
5.83876 8.26488 12.69741 -3.341859 4.740240 -1.937206
3.28450 9.88946 11.90730 -1.492945 -2.122008 3.576515
2.91013 6.55210 16.80132 -0.199995 -1.687282 -3.829183
0.31301 6.41683 15.16174 -1.779031 -0.542747 4.520536
3.33784 15.05715 5.60975 3.122585 -1.124456 -2.316391
2.44957 14.65056 0.89829 -3.914560 -0.205343 1.290217
5.14024 0.53791 5.29145 -4.357482 -0.987688 1.272144
5.27961 15.27987 3.15151 -0.462923 3.835553 1.076932
2.75374 0.01538 3.15606 0.377249 -3.856470 0.288250
2.36136 12.28242 6.13232 1.990769 2.991050 2.777473
16.84072 13.64813 7.62879 1.048013 -3.316468 -1.833757
3.09617 13.44978 13.37568 2.176262 1.412656 1.664077
4.92239 16.28005 14.17672 -3.729986 1.310905 -1.784970
4.86099 14.87217 11.14124 0.978557 2.173707 1.775136
2.21451 16.42376 12.54055 1.351969 -2.322274 -2.558157
2.05619 11.95404 16.04159 2.219430 3.627223 0.391350
16.70432 14.03929 16.42640 1.610916 -3.935028 -1.223526
6.17181 16.63127 0.52127 1.176574 3.159387 1.979897
9.56436 2.59744 5.26123 -0.732069 2.928369 4.289919
7.90422 2.31291 1.09578 -5.078134 0.391715 -4.238809
10.91009 5.49882 5.57895 -3.841712 -0.983691 0.428141
11.54412 3.33338 3.09653 0.817440 3.600957 0.251360
8.43357 4.95503 3.12266 0.247222 0.157204 0.282340
8.18450 1.43454 7.69271 -3.166667 2.425054 0.071429
5.29561 2.54588 7.90856 -2.093370 -10.096708 3.022978
5.98331 16.76386 8.90977 2.385375 1.351405 2.500444
8.83089 2.86963 13.42766 4.035720 -0.029245 0.458097
7.18032 2.09301 10.55983 -1.156778 2.860626 -2.607194
10.41323 5.75012 13.71936 -2.982292 -0.747058 -1.079524
11.67154 3.31805 11.87508 -1.214233 3.758757 -0.895673
8.97387 4.70738 11.01821 -2.117156 -2.594042 2.874469
8.15565 0.52106 15.38288 0.558892 3.915824 0.879541
6.13639 4.84091 0.50531 2.489713 2.211822 1.329168
8.95698 7.96482 5.66841 3.764246 0.318826 1.377142
6.46204 7.75707 1.65140 -0.216280 1.211734 -3.388145
10.80255 10.47212 6.67302 -2.672469 1.667184 -2.193201
11.26647 9.37706 3.68983 1.124627 -1.129642 3.838034
8.48022 5.58469 7.81734 1.669884 14.759378 7.465725
5.79215 7.00763 7.72086 1.609532 -3.611714 0.045863
6.14250 4.99876 9.87034 4.229080 -0.073780 1.196482
9.69452 8.95038 14.20994 -0.925511 -1.382293 -2.562565
7.89419 7.69942 10.21377 -3.541553 -0.186551 -0.677709
10.89070 11.70088 12.64696 -2.831925 -0.309034 2.348603
10.59887 9.00818 11.05289 0.991651 3.907539 1.719673
7.91868 10.46357 11.86134 1.478893 -3.939896 -0.075238
8.62886 6.65582 16.33922 -2.950150 0.827248 -1.844115
5.69604 7.35913 15.60742 -2.103248 -3.072834 2.248888
6.71195 2.66753 5.42894 4.236425 -2.630978 -1.767857
5.95691 1.15274 3.00957 3.022941 -6.283215 -0.726544
8.21763 12.02257 7.51965 1.082370 3.286490 -0.788548
5.12474 13.11503 7.61286 1.556662 0.598135 -2.604181
9.08536 14.33047 13.26522 4.322477 1.379756 -1.142867
7.57189 14.23374 9.61158 -3.138211 1.672393 -1.724756
10.64584 0.23964 13.46082 -4.029450 0.179974 0.020725
10.75585 15.37333 10.79547 1.586214 1.731024 3.086176
7.80041 16.73277 11.66722 0.790635 -3.541047 -1.250515
9.77061 12.43186 15.46862 -2.041918 2.116508 -3.008280
14.91523 2.59331 5.48858 3.791640 0.315739 -0.262441
13.57630 3.43856 0.49590 -3.135602 -0.802596 1.858085
16.95296 5.10914 5.28545 -3.631537 -0.010702 -0.962011
0.10832 2.79486 3.14088 -0.210427 3.904878 -0.033153
14.55291 4.96001 3.27827 -0.709435 -3.998731 -1.034791
14.97012 0.54207 8.06731 -0.807501 3.731399 -1.415610
13.04249 0.66224 10.66379 0.507410 -2.356395 -2.965304
14.62185 2.52312 13.26787 2.061564 1.712964 2.939921
13.77559 3.38882 9.23472 -2.169897 -1.823916 2.382630
14.32822 5.37101 14.80734 3.283143 0.845655 -1.166855
14.17216 5.35284 11.70618 -1.139958 -4.230078 1.345494
13.59677 0.74126 15.68654 1.442689 3.912062 0.042788
10.82628 2.62637 15.86197 0.698954 -3.225069 -1.180580
12.24269 6.00364 1.66387 4.155765 -0.873166 0.505367
16.88454 8.34200 5.74036 -4.026214 0.346677 -1.710312
14.02367 8.52211 2.48232 -3.249064 -2.545700 0.598845
16.58464 11.57381 5.45168 -3.707942 -0.991108 1.452966
16.25666 9.74145 3.09179 2.537748 1.880334 3.246645
13.95824 9.60628 5.33394 1.520604 -1.434530 -3.236264
10.73280 7.61676 8.16441 -0.462334 -3.545554 -3.676879
11.62425 5.77462 9.82058 3.129661 -2.674199 -0.014853
15.02386 8.54117 15.24393 4.068598 -1.124983 -1.505376
12.60515 9.01826 8.58968 -0.820228 0.874635 3.131469
16.92520 11.19912 15.34028 -3.830353 0.303682 -2.412935
0.84539 8.80238 13.65458 -2.193213 3.271040 -1.351067
15.20968 6.41633 0.51846 -2.720285 2.503905 -2.255688
14.83907 14.34062 5.32046 3.528108 -0.583720 0.612512
13.96618 15.20224 16.92202 -1.514395 -2.745301 1.270203
16.95565 0.05575 5.49098 -3.507715 0.029997 0.082158
0.48622 14.74113 3.40612 -0.415077 4.096354 -0.512266
15.00061 16.35763 2.83875 0.295789 -3.455324 1.013847
14.04525 11.93444 7.52359 0.573047 3.671320 0.093663
11.17293 13.54901 7.62069 0.736530 -3.936691 0.233780
11.95330 11.85627 10.15180 2.139488 -1.218629 -3.101552
16.20277 13.57963 13.32909 -1.780782 2.195087 2.828879
13.63320 14.61667 9.42169 -3.523675 -1.051697 1.192028
16.27110 16.78624 14.08530 -3.388045 0.454662 -0.993956
16.34841 15.64886 11.05648 1.873603 0.683725 3.575265
13.54016 15.32144 12.63968 2.477643 0.943538 -3.210436
14.17135 12.39061 15.48162 1.828248 3.637560 -0.013213
12.03041 14.28434 14.40021 -1.322458 -3.098289 2.016273
2.78001 4.86753 2.92196 -0.217644 -2.622007 0.354614
0.65023 12.32805 1.86324 0.536790 0.679321 -0.188677
5.25554 2.11787 15.97952 0.303736 -2.303662 -0.235187
6.02082 3.95467 7.17146 -2.906488 5.142590 -0.407191
0.60928 11.31132 11.92914 3.997436 0.229874 -0.720975
4.67254 13.55971 16.06482 -0.016417 -0.077952 0.106303
2.13625 15.33778 9.62219 -1.588927 5.238072 1.189738
8.74825 10.79793 4.57936 0.845505 -3.695720 0.916810
8.65357 2.41570 3.14703 -0.659632 -3.110893 -0.226980
7.56185 14.93224 6.49941 1.765717 -2.181878 0.713041
11.91151 0.96125 1.27485 1.346368 -0.045169 -0.583966
12.55885 6.83318 4.66063 -8.324683 5.113896 -2.872695
13.56266 7.36791 10.09514 0.759145 -1.138360 -0.652158
13.63916 9.58205 11.43065 -3.458789 1.047033 0.518979
2.01887 3.93468 15.49377 -0.713403 1.083101 0.218099
0.80799 8.56627 10.60802 0.911402 -0.142009 1.148849
8.30192 4.36694 7.21997 3.080784 -2.976538 -1.188678
6.30852 10.13866 16.65715 -2.648024 -3.388461 -1.211495
8.18223 16.18008 2.73207 -0.196600 -1.142482 -3.222776
7.96870 16.99975 4.90669 -1.174216 2.118405 1.786878
4.06015 7.05531 9.69782 -1.830080 -0.114093 -0.242675
1.30400 3.16723 11.80238 2.086485 -1.063439 -0.717612
7.42103 6.80346 13.34851 1.804504 0.378458 1.280480
4.86754 9.23885 5.08090 -1.489627 -0.139975 1.073704
2.03143 9.37046 1.27285 -1.701119 -1.642692 0.510986
15.50819 6.31288 7.96788 0.232356 -0.714969 0.495185
1.59240 7.89382 7.67008 -0.896216 -1.234288 -0.305108
1.01870 10.76877 8.69605 -0.595644 0.824932 -0.779977
2.84459 13.68801 9.03154 2.927528 -6.718378 -3.066963
7.43318 10.75360 2.64653 -1.702537 -1.370891 -2.877082
7.04485 11.96914 0.19038 2.414755 5.146676 1.979950
9.76787 12.84053 4.73502 4.311269 5.900318 0.699756
8.09493 15.12722 16.16763 1.393298 -0.937118 0.592754
15.14223 13.10799 2.19019 0.699475 0.658274 -1.042058
5.32960 9.80831 9.85150 -0.253051 1.047058 0.687449
7.01048 12.79150 13.81929 -0.787101 -2.120068 -0.239019
12.11882 14.73086 2.60879 -0.618118 2.204007 0.769018
11.72537 1.30482 7.69631 0.760840 0.102276 -1.267896
0.10068 4.74515 13.15765 -3.093371 1.617919 1.711660
14.17766 6.67756 4.84267 13.310273 -0.729830 1.458883
15.30053 10.50449 12.58050 -0.203513 0.843796 4.568313
12.78567 8.35675 16.47360 0.786898 0.597908 -0.008666
11.62376 12.89878 0.35516 0.229266 0.195906 0.530692
3.27616 5.43474 2.15156 0.598348 0.187036 -0.688819
1.69879 12.45708 2.11514 1.571717 -0.616437 -0.244739
4.61902 2.40939 16.83341 0.003504 -0.196819 -0.042025
2.22242 5.59068 3.49873 -0.465769 0.271376 0.653350
0.25730 11.66258 1.10752 0.187606 -1.209920 -1.311132
5.57370 3.01556 15.46189 0.168832 0.315340 -0.271948
6.09691 8.98265 4.66184 0.593634 0.277547 -0.679454
2.27633 10.09962 0.17944 -0.255610 0.864106 -0.089005
15.01699 7.46667 8.52106 0.556507 0.064090 -0.923140
2.43950 8.88520 7.40643 0.888441 -0.109799 0.063763
2.02259 10.46913 9.57450 0.221749 1.019770 -0.613821
3.98314 12.97203 9.13645 0.879584 -1.533263 -0.656081
6.92647 12.00054 2.87739 -0.436945 -0.386280 0.052500
7.27676 12.54062 1.34795 1.162344 2.640007 0.522145
8.51144 13.23553 4.53466 -0.317125 -0.035846 0.333892
6.98740 15.69990 15.68597 -0.366354 -0.795622 -0.439231
14.43687 12.31349 2.95685 -1.275988 -0.118312 0.679588
5.89409 10.04101 8.65437 0.881858 -0.136493 0.032024
6.88138 13.93527 13.15679 0.291820 0.772664 0.347996
11.94591 13.48790 3.05106 0.645604 -0.454426 -0.036487
10.64713 1.03883 8.43163 -0.029672 -0.116205 0.923431
0.33989 5.84297 12.43139 -0.552930 0.402289 -0.235221
13.53360 5.52549 5.11508 3.762265 -2.504626 1.992531
16.00520 10.26019 11.50245 0.660574 -0.630906 -0.065453
11.49487 8.10797 16.36178 -0.988163 -0.692958 0.586228
11.73111 11.56479 0.27925 0.396063 -0.348437 -0.753470
6.97264 4.06334 6.73240 -2.026901 0.320019 -0.724607
6.04761 3.78548 8.24497 1.014328 2.304847 0.817392
5.55049 3.10151 6.66465 -0.020208 1.994448 -2.548774
16.96930 11.45709 12.73779 -0.256293 1.075852 1.179505
1.38822 12.07381 11.97431 0.430086 0.327346 -0.081906
0.07416 11.41828 11.00976 -0.240094 0.426323 -0.783661
5.73673 13.51303 15.74934 -0.997958 0.280068 0.049181
4.30472 14.59955 16.02650 -0.074912 -0.212714 -0.138950
4.61102 13.21358 0.10651 -0.077572 0.071089 -0.028328
1.48375 14.58900 9.19209 -2.529451 1.288056 0.524691
2.51609 16.00738 8.83616 -0.004144 0.218799 0.044075
2.98368 14.88521 10.14514 0.154423 1.941832 2.043796
7.85577 10.28047 4.27091 -0.251707 -1.167120 1.305710
8.48005 11.47295 5.34413 -1.253577 -0.550757 1.116310
9.16581 11.39187 3.74856 -0.377282 -1.625973 -0.069729
9.56617 2.39618 3.75397 -0.056317 -0.816637 -0.991598
8.81420 1.85788 2.21361 0.726635 0.017834 0.671424
8.41317 3.45946 2.98914 0.802178 0.098834 0.074211
6.93161 15.50796 7.13482 -1.458961 0.681852 1.453310
7.35039 14.07962 5.84207 -0.471739 -0.685152 0.040369
6.96033 15.45438 5.74551 -0.365875 0.396124 -0.474328
12.61404 1.13160 2.11649 -0.250770 -0.056347 -0.294194
10.93168 1.29749 1.52413 -0.937024 0.320801 0.347072
11.90021 16.89878 1.02394 -0.087557 -0.198583 -0.145970
13.04155 6.08361 3.98583 -3.663005 -0.191923 -2.284980
12.91573 6.74955 5.70480 -3.364591 0.721558 1.672467
11.47170 6.69274 4.67149 -0.933534 -0.586972 0.192866
14.08132 8.28595 9.96163 0.744489 0.191332 -0.656874
12.92557 7.42980 10.97624 -0.485446 -0.473481 -0.385861
14.25011 6.55779 10.20763 0.631980 -0.680595 0.339671
13.42000 10.09445 12.40707 -1.099523 -0.504398 -1.241860
13.80082 8.55295 11.61868 0.253822 -0.313088 0.980814
14.52040 9.99532 10.99850 -0.496487 0.124312 -1.737198
2.25264 4.20913 14.45947 -0.523615 -0.283813 0.377705
2.89717 3.58286 16.01396 0.095933 -0.058379 0.065174
1.26021 3.17643 15.51294 -0.882634 -0.172396 -0.178054
1.36262 7.62317 10.55585 -0.312092 -0.147614 0.210368
16.74076 8.36289 10.69135 -0.271098 -0.152166 0.022432
1.01520 9.07914 9.66077 -0.393810 -0.792647 0.511711
7.87295 5.14182 6.52098 -0.495513 -1.673788 -3.519033
7.70627 4.28606 8.14794 -0.424425 -2.915440 0.943390
9.41297 4.55870 7.40889 1.948240 -3.258288 -1.481975
5.66853 11.04572 16.41674 -0.148180 -2.311919 -0.508490
7.35615 10.35005 16.45373 0.243727 -1.675084 -0.649822
5.96176 9.31557 16.04519 -0.250293 -0.605431 -0.474873
8.72439 15.97068 1.80751 -0.028347 -0.256656 -0.448951
8.66350 0.01478 3.21274 0.275949 -0.173217 -1.002175
8.22988 15.31013 3.37531 0.463983 -0.441425 -0.221641
9.01938 16.92215 4.69275 0.577161 -0.266943 0.699866
7.41873 16.14593 4.49688 0.098509 0.615255 0.694504
7.82106 0.05690 5.97407 0.121074 0.244525 0.425875
4.82884 6.31787 9.81582 0.046676 -0.391102 0.415684
4.46112 7.89965 9.14096 -0.339100 -0.130546 0.132954
3.67634 7.35111 10.68052 0.065566 0.143440 0.028433
1.42622 2.09077 11.66250 0.357210 0.118835 -0.105531
1.59726 3.37345 12.84712 0.258682 -0.457701 -0.702473
0.27222 3.44418 11.62202 0.163226 -0.582822 -0.627052
6.56240 6.89901 14.03331 0.679557 -0.021345 -0.466363
7.42642 7.54406 12.53436 0.873223 -0.694247 0.617065
7.42774 5.85092 12.89183 0.152083 -1.167073 -0.304300
-----------------------------------------------------------------------------------
total drift: 0.037529 0.027462 -0.061915
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.0874910869 eV
energy without entropy= -1801.0377499242 energy(sigma->0) = -1801.07091070
d Force = 0.4502394E-01[ 0.450E-01, 0.451E-01] d Energy = 0.4497565E-01 0.483E-04
d Force =-0.2802523E-01[-0.281E-01,-0.279E-01] d Ewald =-0.2802545E-01 0.227E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.43E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 129 -------------------------------------------
--------------------------------------------
Iteration 129( 1) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 129( 2) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 129( 3) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 129( 4) number of electron 1312.0000239 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.4798149 -504.9941705 -540.9416095 -5.4781682 -3.7701375 38.4824926
in kB -172.9946537 -164.6835359 -176.4063472 -1.7864842 -1.2294787 12.5495170
external PRESSURE = -171.3615122 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.34 kB
total pressure = -168.03 kB
Total+kin. -169.573 -161.271 -173.234 -2.118 -0.958 12.579
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12441 1.34033 16.78517 0.182215 -0.664941 0.031091
4.13701 1.63326 6.54901 -2.223323 -0.922252 -1.431340
1.37866 3.74739 1.97389 -1.194344 -0.291051 -0.713492
4.15818 4.05774 4.13609 0.874154 0.480938 1.275792
1.77548 1.76788 8.61728 -0.015187 0.953905 0.073862
4.08947 1.03164 14.66372 -0.951281 -0.753373 -1.348003
2.40369 4.12967 10.64674 0.744014 0.909381 -1.605188
4.57809 3.98442 13.03304 0.279375 -0.071462 -0.428752
1.39647 5.47966 16.38689 -1.163360 1.103177 0.728814
4.99639 5.44500 6.84365 -2.472174 1.392895 -1.079156
0.97899 10.59821 2.66089 -0.654151 -0.130228 2.218911
3.99480 10.73386 3.83854 -1.146399 1.019163 -1.798027
2.63130 6.34783 8.69348 0.755038 -2.363982 -0.132119
3.99872 6.59656 15.27488 -0.760103 0.355376 0.522772
1.39845 9.61890 12.04463 1.149021 -0.673441 1.728627
4.21302 9.19333 13.34018 -0.231932 0.331160 -0.598806
1.24250 13.26333 0.27384 -0.177849 1.173028 -0.987469
4.00965 13.25881 5.88276 -1.370686 -0.482424 -0.226424
1.52625 15.85455 2.12570 -0.323840 0.227387 -0.116325
4.10303 16.17392 4.30069 -0.333859 0.059099 -0.380236
1.48834 12.63325 7.77531 -0.662954 -0.305109 -3.293790
3.63205 12.44707 15.00142 -1.542036 -0.805468 -1.362016
1.20559 16.34066 10.87235 -2.741900 2.459411 2.568607
3.83489 15.29571 12.83393 -0.668746 -0.114273 0.258917
6.87793 1.21244 16.74712 0.837732 -0.850565 0.195608
8.16562 2.78606 6.40653 1.725088 -4.906246 -1.548932
7.01196 3.81191 2.00400 -0.696982 0.357402 -1.052585
10.05793 4.15639 4.24733 0.571207 -0.114675 -0.421945
6.64938 1.48729 8.77396 0.986012 -1.220867 1.367047
9.64298 1.55985 14.56464 0.083067 0.127766 -0.396130
7.18984 3.98501 11.03423 0.125050 -0.620108 0.461929
9.97783 4.17275 12.52870 0.306101 0.337249 0.183681
6.73055 6.66268 0.02247 0.719370 -0.254871 0.593145
9.77659 6.67420 6.79561 1.908766 2.928228 -0.261993
6.05832 9.64980 1.45627 -2.218638 -1.593089 0.386053
10.02197 9.58431 5.20799 0.977136 -0.442453 0.521157
7.09498 6.38540 8.92645 -1.889652 1.610866 1.440083
8.98909 7.03102 14.35633 2.012547 -0.048482 0.726149
6.78092 9.00738 11.19292 2.188316 0.097433 0.596440
9.74029 10.00063 12.45563 0.152404 -0.299792 -0.554700
8.04826 13.04894 15.66770 2.392105 0.967322 -0.787265
10.01613 12.21576 6.76365 0.470409 -0.225298 2.905066
6.37846 16.55791 2.34531 -1.595356 0.383243 -1.304230
7.28088 1.58576 4.11686 -1.991137 0.041244 0.060107
7.09524 13.61443 7.76532 0.346243 -1.834315 1.853413
10.46455 13.17132 13.93981 0.128071 -0.219019 0.230028
6.57809 15.69438 10.38940 0.714243 -0.883937 -0.509333
9.59386 15.92066 12.30649 0.409254 -0.354251 0.008041
12.48515 1.94907 16.78222 0.823475 1.012224 -1.356860
16.02478 1.43826 6.61716 0.301004 -0.085310 0.288575
12.97275 4.37000 2.17208 -0.667560 -0.476898 -1.637557
15.86354 3.83972 4.27327 1.265171 -0.261026 0.298899
13.43852 1.47165 8.95063 1.391510 0.183296 2.366887
15.24573 1.38173 14.76098 -0.691194 -0.559853 0.054868
12.79696 4.42331 10.67419 -0.634414 0.450442 -0.240452
14.98651 4.45763 13.25777 -2.397525 0.698601 0.202638
13.58913 7.26156 1.11531 0.673965 -0.906875 1.188748
15.95553 6.64891 5.90721 4.230611 0.597152 0.228480
12.95616 8.57832 4.05785 0.108868 4.239764 -2.338281
15.87427 9.80319 4.92823 0.637893 -0.333378 -0.955694
12.47052 7.05429 8.59777 -4.055496 2.336399 2.423820
15.51132 6.68303 15.65299 -0.389554 -0.352551 0.180173
12.18862 9.87518 10.27018 -2.336687 0.364954 -2.887967
16.31319 9.70927 14.27038 2.214810 -1.323476 2.306881
13.00923 13.74234 15.99161 1.316441 0.145931 -1.247931
15.55923 12.87061 6.47647 0.195137 0.623554 -0.063263
14.10074 14.92507 1.84187 0.300599 0.835402 -0.612568
16.05208 15.64057 4.31592 0.041333 -0.260749 -1.093571
12.71361 12.95815 8.67293 -0.726192 0.015017 0.391811
15.96104 12.85869 15.13230 0.225769 -0.357263 0.243584
12.74269 15.72406 10.85431 0.381613 0.535300 0.240420
15.55644 15.38902 12.82155 0.339579 -0.082674 -0.991433
0.33746 16.97274 1.02459 3.875278 0.439974 -0.146365
3.19422 3.00009 5.51092 3.795067 -1.108264 -0.590573
2.26261 2.50870 0.79756 -4.046889 -0.378716 0.845538
4.97398 5.57897 4.98544 -1.463321 -2.692439 1.990486
5.56351 2.98291 3.19503 -1.217478 7.132413 -0.490898
2.81751 0.57662 7.54400 0.194633 4.125571 0.344975
0.40359 2.59853 7.47508 0.047643 -3.894727 0.563284
0.91867 1.10220 10.22135 2.058063 -2.507809 -2.774530
3.98521 2.09295 12.97851 1.334679 1.946649 3.164082
3.04273 3.05517 9.23596 -3.840586 -0.947464 1.401981
4.06595 4.68686 14.77909 3.078954 3.334678 -3.353469
6.49530 4.10845 12.84490 -2.870994 -0.744640 -3.223900
3.80643 4.98176 11.62665 -0.748426 -3.926172 1.410238
2.18913 0.49736 15.28697 1.355869 2.518389 1.927931
16.53918 2.37327 15.99120 0.199125 -3.977130 -0.840107
0.42190 4.96782 0.90898 3.889993 -1.196503 -0.703821
4.81946 12.47068 4.30327 -3.012661 -1.144288 2.259086
4.24814 10.17233 1.98889 3.645667 0.765227 2.685861
2.09142 10.81442 4.20843 1.892284 -0.926172 -3.841885
3.25104 5.10868 7.45276 2.527472 3.285354 0.845420
1.46362 5.48650 9.85656 3.726634 -1.046653 -0.728093
3.09979 7.77985 14.06639 4.667532 0.001716 1.157658
4.72211 10.71185 14.65528 -3.484597 -0.050646 -2.348331
5.83871 8.26497 12.69733 -3.339902 4.738268 -1.935849
3.28450 9.88948 11.90730 -1.493427 -2.122222 3.576756
2.91012 6.55204 16.80125 -0.199856 -1.686660 -3.828427
0.31303 6.41682 15.16183 -1.779093 -0.542097 4.520369
3.33788 15.05721 5.60974 3.122434 -1.124442 -2.316653
2.44960 14.65048 0.89830 -3.914723 -0.204541 1.290330
5.14019 0.53799 5.29145 -4.357804 -0.987905 1.272374
5.27963 15.27991 3.15147 -0.463360 3.834829 1.076996
2.75377 0.01531 3.15597 0.377571 -3.855879 0.288718
2.36133 12.28244 6.13235 1.991423 2.990983 2.777017
16.84070 13.64808 7.62879 1.048301 -3.316682 -1.833564
3.09617 13.44982 13.37569 2.176132 1.413393 1.663877
4.92240 16.28013 14.17667 -3.730898 1.310748 -1.784808
4.86102 14.87217 11.14130 0.978161 2.174172 1.774691
2.21450 16.42374 12.54050 1.352185 -2.322084 -2.557550
2.05621 11.95404 16.04161 2.219613 3.627134 0.391516
16.70437 14.03925 16.42640 1.613109 -3.934831 -1.223371
6.17183 16.63132 0.52123 1.175840 3.159116 1.980230
9.56430 2.59745 5.26132 -0.732182 2.928100 4.287728
7.90420 2.31293 1.09571 -5.077885 0.391659 -4.238061
10.91007 5.49882 5.57889 -3.842058 -0.983747 0.429178
11.54412 3.33339 3.09652 0.817559 3.601644 0.250721
8.43358 4.95503 3.12270 0.247687 0.156704 0.282162
8.18451 1.43459 7.69279 -3.166746 2.424407 0.071201
5.29562 2.54579 7.90859 -2.090721 -10.095522 3.020912
5.98335 16.76398 8.90974 2.385004 1.350070 2.500945
8.83087 2.86966 13.42770 4.035728 -0.029363 0.457799
7.18030 2.09302 10.55983 -1.157095 2.860225 -2.607455
10.41323 5.75014 13.71936 -2.981937 -0.747579 -1.079499
11.67157 3.31807 11.87508 -1.214342 3.758623 -0.895440
8.97386 4.70734 11.01819 -2.116927 -2.593833 2.874719
8.15569 0.52111 15.38288 0.558761 3.915803 0.879169
6.13640 4.84089 0.50533 2.489802 2.212508 1.328404
8.95693 7.96477 5.66842 3.764459 0.319603 1.376838
6.46206 7.75710 1.65140 -0.215764 1.211700 -3.387841
10.80254 10.47214 6.67296 -2.672383 1.666843 -2.192686
11.26646 9.37706 3.68977 1.123467 -1.129958 3.838853
8.48014 5.58474 7.81740 1.664400 14.741374 7.458321
5.79213 7.00757 7.72088 1.610298 -3.611365 0.046299
6.14245 4.99878 9.87039 4.229960 -0.073657 1.196128
9.69451 8.95035 14.20998 -0.925931 -1.383629 -2.562101
7.89419 7.69944 10.21379 -3.541173 -0.187556 -0.678327
10.89074 11.70088 12.64697 -2.832441 -0.310322 2.346713
10.59885 9.00821 11.05286 0.992003 3.907206 1.719149
7.91867 10.46353 11.86128 1.478936 -3.940386 -0.075321
8.62890 6.65580 16.33917 -2.950040 0.827581 -1.843426
5.69604 7.35909 15.60739 -2.103037 -3.072604 2.249806
6.71201 2.66754 5.42897 4.235262 -2.631483 -1.769249
5.95697 1.15263 3.00951 3.021790 -6.280076 -0.725866
8.21768 12.02250 7.51960 1.082609 3.286572 -0.787903
5.12473 13.11504 7.61284 1.556287 0.597741 -2.603470
9.08538 14.33056 13.26522 4.321043 1.381261 -1.144455
7.57189 14.23371 9.61167 -3.138129 1.672811 -1.725264
10.64583 0.23966 13.46079 -4.029930 0.180399 0.020532
10.75587 15.37327 10.79557 1.586355 1.731358 3.084875
7.80040 16.73274 11.66722 0.790265 -3.540750 -1.251232
9.77055 12.43191 15.46856 -2.044752 2.116527 -3.008451
14.91530 2.59328 5.48856 3.791840 0.316606 -0.262250
13.57627 3.43850 0.49586 -3.134966 -0.800479 1.858108
16.95294 5.10910 5.28548 -3.631471 -0.010857 -0.962267
0.10841 2.79482 3.14095 -0.210484 3.905069 -0.034127
14.55291 4.95991 3.27824 -0.709336 -3.998350 -1.034506
14.97012 0.54203 8.06726 -0.807305 3.731721 -1.414757
13.04247 0.66221 10.66375 0.507557 -2.356627 -2.964794
14.62188 2.52314 13.26798 2.061332 1.712755 2.939148
13.77552 3.38885 9.23465 -2.169129 -1.823905 2.383111
14.32828 5.37100 14.80738 3.282270 0.845759 -1.166800
14.17219 5.35286 11.70617 -1.140165 -4.230311 1.346009
13.59670 0.74136 15.68653 1.444149 3.912240 0.041358
10.82630 2.62635 15.86202 0.698104 -3.224058 -1.181783
12.24268 6.00366 1.66391 4.155389 -0.873021 0.504945
16.88450 8.34195 5.74036 -4.025832 0.347194 -1.710146
14.02361 8.52220 2.48235 -3.248313 -2.546463 0.598418
16.58458 11.57388 5.45168 -3.707527 -0.992322 1.453666
16.25662 9.74147 3.09185 2.538319 1.879786 3.247003
13.95827 9.60622 5.33395 1.520243 -1.434378 -3.236059
10.73276 7.61673 8.16442 -0.462427 -3.544655 -3.676868
11.62427 5.77456 9.82058 3.129432 -2.673985 -0.014546
15.02392 8.54118 15.24393 4.068452 -1.125741 -1.505350
12.60515 9.01827 8.58967 -0.820210 0.875047 3.131424
16.92515 11.19913 15.34029 -3.829188 0.302406 -2.413817
0.84541 8.80238 13.65455 -2.193393 3.270952 -1.350971
15.20962 6.41635 0.51841 -2.719563 2.503827 -2.254754
14.83909 14.34059 5.32046 3.529289 -0.584918 0.614510
13.96617 15.20221 16.92214 -1.511286 -2.743661 1.267582
16.95563 0.05576 5.49098 -3.506279 0.030493 0.083254
0.48621 14.74121 3.40615 -0.412273 4.095859 -0.512904
15.00065 16.35754 2.83872 0.300216 -3.453532 1.015867
14.04520 11.93450 7.52361 0.572691 3.670852 0.094652
11.17293 13.54898 7.62067 0.735688 -3.937188 0.234784
11.95338 11.85631 10.15185 2.139284 -1.218177 -3.102249
16.20278 13.57968 13.32913 -1.780236 2.196044 2.827092
13.63313 14.61666 9.42166 -3.523734 -1.052042 1.192256
16.27103 16.78627 14.08523 -3.387475 0.455090 -0.993850
16.34839 15.64894 11.05648 1.874120 0.683467 3.575007
13.54017 15.32150 12.63962 2.477268 0.943245 -3.210746
14.17134 12.39063 15.48164 1.832833 3.636351 -0.016109
12.03037 14.28433 14.40021 -1.324032 -3.097097 2.011138
2.78006 4.86750 2.92199 -0.219068 -2.622614 0.353482
0.65035 12.32807 1.86325 0.537211 0.676826 -0.189939
5.25555 2.11783 15.97953 0.300851 -2.303142 -0.232175
6.02084 3.95484 7.17140 -2.911748 5.136678 -0.406579
0.60937 11.31134 11.92913 4.005565 0.229551 -0.726713
4.67249 13.55970 16.06473 -0.013199 -0.073881 0.109314
2.13623 15.33787 9.62221 -1.580397 5.230976 1.184034
8.74829 10.79784 4.57941 0.847744 -3.698381 0.909283
8.65360 2.41563 3.14696 -0.657593 -3.110981 -0.226892
7.56187 14.93219 6.49939 1.764843 -2.184297 0.706642
11.91155 0.96126 1.27484 1.353895 -0.045707 -0.584839
12.55870 6.83313 4.66057 -8.315509 5.107922 -2.868902
13.56267 7.36789 10.09519 0.750932 -1.141098 -0.651378
13.63914 9.58203 11.43062 -3.466387 1.054769 0.524630
2.01886 3.93466 15.49369 -0.713910 1.086930 0.218565
0.80795 8.56628 10.60806 0.912400 -0.143895 1.145790
8.30198 4.36692 7.21997 3.085394 -2.964044 -1.184979
6.30854 10.13858 16.65713 -2.651581 -3.382676 -1.211399
8.18223 16.18014 2.73206 -0.197855 -1.144554 -3.225740
7.96869 16.99964 4.90677 -1.178369 2.120130 1.783201
4.06019 7.05527 9.69788 -1.834179 -0.111482 -0.243441
1.30410 3.16728 11.80232 2.087973 -1.066857 -0.713725
7.42097 6.80340 13.34854 1.804292 0.387365 1.283160
4.86761 9.23885 5.08085 -1.492234 -0.138930 1.074919
2.03147 9.37043 1.27293 -1.701309 -1.641303 0.509993
15.50817 6.31284 7.96790 0.230276 -0.709942 0.497079
1.59240 7.89381 7.67008 -0.896387 -1.234365 -0.304820
1.01868 10.76875 8.69603 -0.591028 0.824856 -0.776473
2.84466 13.68798 9.03151 2.923499 -6.705805 -3.062088
7.43318 10.75363 2.64653 -1.704815 -1.366712 -2.875038
7.04485 11.96917 0.19036 2.411900 5.142124 1.977544
9.76789 12.84054 4.73505 4.310753 5.898973 0.701575
8.09492 15.12726 16.16763 1.392073 -0.937468 0.592573
15.14221 13.10799 2.19011 0.705068 0.659894 -1.045083
5.32955 9.80829 9.85152 -0.252306 1.047046 0.686082
7.01052 12.79148 13.81932 -0.787283 -2.122191 -0.238353
12.11879 14.73088 2.60876 -0.615322 2.207221 0.769381
11.72538 1.30487 7.69629 0.760940 0.102676 -1.267256
0.10067 4.74520 13.15767 -3.093554 1.617133 1.710520
14.17773 6.67755 4.84269 13.298850 -0.730949 1.458249
15.30059 10.50449 12.58053 -0.205662 0.844701 4.573074
12.78569 8.35672 16.47361 0.789817 0.597866 -0.007861
11.62381 12.89880 0.35515 0.230917 0.195855 0.529294
3.27590 5.43491 2.15155 0.599422 0.186804 -0.689299
1.69899 12.45702 2.11501 1.571312 -0.616879 -0.244704
4.61901 2.40926 16.83359 0.005538 -0.197380 -0.045306
2.22235 5.59058 3.49866 -0.466408 0.271625 0.654622
0.25781 11.66230 1.10748 0.188158 -1.208281 -1.310210
5.57362 3.01551 15.46186 0.168832 0.315822 -0.271723
6.09681 8.98265 4.66169 0.596511 0.276969 -0.680562
2.27611 10.09978 0.17955 -0.255551 0.863303 -0.088735
15.01706 7.46693 8.52115 0.558329 0.059340 -0.925115
2.43955 8.88514 7.40647 0.888636 -0.109260 0.063637
2.02292 10.46929 9.57447 0.217541 1.019947 -0.616715
3.98329 12.97177 9.13626 0.878389 -1.529358 -0.654480
6.92642 12.00079 2.87728 -0.434814 -0.390420 0.051404
7.27676 12.54077 1.34775 1.162425 2.640564 0.524216
8.51149 13.23549 4.53463 -0.318073 -0.035760 0.334221
6.98726 15.69962 15.68594 -0.366352 -0.795156 -0.439097
14.43705 12.31349 2.95666 -1.278703 -0.121185 0.682561
5.89402 10.04104 8.65433 0.881162 -0.136744 0.033386
6.88103 13.93504 13.15669 0.291407 0.774896 0.347214
11.94597 13.48793 3.05098 0.645704 -0.455784 -0.037323
10.64719 1.03851 8.43155 -0.029882 -0.116456 0.923844
0.33957 5.84305 12.43137 -0.552760 0.402019 -0.234947
13.53390 5.52535 5.11537 3.759406 -2.498381 1.990191
16.00523 10.26025 11.50269 0.662955 -0.632222 -0.070037
11.49507 8.10769 16.36165 -0.991468 -0.693710 0.586026
11.73136 11.56482 0.27910 0.395670 -0.348676 -0.754353
6.97242 4.06327 6.73212 -2.021486 0.321751 -0.724591
6.04730 3.78581 8.24496 1.013554 2.302683 0.815442
5.55051 3.10178 6.66432 -0.020737 1.995902 -2.543593
16.96987 11.45731 12.73775 -0.264259 1.076729 1.188658
1.38837 12.07379 11.97419 0.430198 0.326233 -0.082540
0.07414 11.41849 11.00996 -0.241767 0.426395 -0.786548
5.73685 13.51311 15.74935 -1.001961 0.280461 0.049686
4.30455 14.59965 16.02675 -0.073417 -0.216464 -0.139422
4.61104 13.21342 0.10644 -0.077534 0.071472 -0.029716
1.48367 14.58918 9.19208 -2.530336 1.284476 0.522522
2.51620 16.00761 8.83623 -0.005237 0.216970 0.045172
2.98372 14.88566 10.14554 0.155653 1.936870 2.040649
7.85575 10.28051 4.27118 -0.252344 -1.167908 1.303470
8.48002 11.47273 5.34392 -1.254489 -0.544193 1.123389
9.16587 11.39194 3.74865 -0.377965 -1.627647 -0.068925
9.56620 2.39603 3.75401 -0.057123 -0.817841 -0.991677
8.81425 1.85760 2.21356 0.726098 0.020727 0.673512
8.41359 3.45958 2.98948 0.798976 0.098370 0.070935
6.93164 15.50784 7.13475 -1.461009 0.683572 1.455433
7.35041 14.07935 5.84216 -0.471140 -0.682195 0.041893
6.96025 15.45439 5.74540 -0.363439 0.393501 -0.471752
12.61425 1.13158 2.11652 -0.253788 -0.056899 -0.297493
10.93187 1.29767 1.52391 -0.941750 0.322124 0.349004
11.90022 16.89877 1.02388 -0.087603 -0.197182 -0.145307
13.04134 6.08338 3.98557 -3.661215 -0.187770 -2.277390
12.91533 6.74983 5.70503 -3.362134 0.720260 1.664356
11.47146 6.69269 4.67165 -0.931303 -0.586094 0.191266
14.08124 8.28574 9.96167 0.748119 0.198244 -0.657487
12.92541 7.42980 10.97619 -0.484665 -0.472696 -0.385974
14.24991 6.55777 10.20776 0.635094 -0.683751 0.339741
13.41972 10.09452 12.40718 -1.096693 -0.506551 -1.247362
13.80108 8.55321 11.61886 0.253822 -0.321149 0.981053
14.52016 9.99531 10.99848 -0.490733 0.127903 -1.738375
2.25253 4.20928 14.45943 -0.522769 -0.284207 0.377702
2.89704 3.58298 16.01404 0.098380 -0.059424 0.065277
1.26026 3.17648 15.51288 -0.884595 -0.174488 -0.178085
1.36271 7.62322 10.55548 -0.313184 -0.146596 0.212394
16.74072 8.36275 10.69125 -0.270573 -0.151997 0.022479
1.01526 9.07902 9.66074 -0.394435 -0.790981 0.512104
7.87269 5.14167 6.52048 -0.489515 -1.676389 -3.509040
7.70611 4.28540 8.14797 -0.417817 -2.908661 0.938277
9.41360 4.55846 7.40859 1.933870 -3.254324 -1.481489
5.66812 11.04561 16.41647 -0.141442 -2.315628 -0.505580
7.35614 10.34992 16.45349 0.242585 -1.674032 -0.649369
5.96163 9.31536 16.04545 -0.249857 -0.605384 -0.475171
8.72445 15.97074 1.80751 -0.029238 -0.256878 -0.448167
8.66371 0.01467 3.21258 0.276417 -0.170293 -0.998927
8.22985 15.31019 3.37521 0.464247 -0.442505 -0.220666
9.01931 16.92208 4.69301 0.579721 -0.267849 0.698003
7.41856 16.14593 4.49687 0.099473 0.615597 0.694591
7.82094 0.05689 5.97404 0.120460 0.244440 0.428808
4.82881 6.31795 9.81586 0.049663 -0.394427 0.416109
4.46107 7.89944 9.14072 -0.338839 -0.129336 0.134235
3.67625 7.35099 10.68057 0.066497 0.144211 0.027293
1.42618 2.09075 11.66266 0.357143 0.119943 -0.106901
1.59766 3.37318 12.84712 0.256083 -0.455864 -0.704281
0.27240 3.44430 11.62197 0.162081 -0.582511 -0.626232
6.56244 6.89904 14.03355 0.680176 -0.020573 -0.469277
7.42683 7.54374 12.53406 0.870735 -0.693703 0.619097
7.42767 5.85105 12.89194 0.151879 -1.175583 -0.306975
-----------------------------------------------------------------------------------
total drift: 0.039322 0.031936 -0.063749
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.1328514668 eV
energy without entropy= -1801.0840589621 energy(sigma->0) = -1801.11658730
d Force = 0.4534240E-01[ 0.453E-01, 0.454E-01] d Energy = 0.4536038E-01-0.180E-04
d Force =-0.2749738E-01[-0.276E-01,-0.274E-01] d Ewald =-0.2749757E-01 0.190E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.44E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 130 -------------------------------------------
--------------------------------------------
Iteration 130( 1) number of electron 1312.0000240 magnetization
--------------------------------------------
Iteration 130( 2) number of electron 1312.0000240 magnetization
--------------------------------------------
Iteration 130( 3) number of electron 1312.0000240 magnetization
--------------------------------------------
Iteration 130( 4) number of electron 1312.0000240 magnetization
--------------------------------------------
Iteration 130( 5) number of electron 1312.0000240 magnetization
--------------------------------------------
Iteration 130( 6) number of electron 1312.0000240 magnetization
--------------------------------------------
Iteration 130( 7) number of electron 1312.0000240 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.5511727 -505.0572530 -541.0102552 -5.4744699 -3.7846732 38.4417885
in kB -173.0179241 -164.7041077 -176.4287332 -1.7852781 -1.2342189 12.5362430
external PRESSURE = -171.3835883 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.35 kB
total pressure = -168.04 kB
Total+kin. -169.587 -161.279 -173.249 -2.119 -0.961 12.568
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12442 1.34027 16.78519 0.182081 -0.664015 0.030784
4.13697 1.63326 6.54902 -2.221118 -0.921404 -1.430020
1.37862 3.74736 1.97389 -1.193824 -0.291298 -0.713160
4.15817 4.05775 4.13606 0.875407 0.480530 1.276292
1.77548 1.76788 8.61733 -0.015509 0.953443 0.073830
4.08943 1.03163 14.66373 -0.950889 -0.753363 -1.347646
2.40370 4.12963 10.64673 0.745115 0.910983 -1.606630
4.57803 3.98443 13.03299 0.279974 -0.071324 -0.428218
1.39649 5.47965 16.38693 -1.163572 1.102486 0.727552
4.99641 5.44498 6.84361 -2.473297 1.394939 -1.079460
0.97898 10.59824 2.66089 -0.653904 -0.129821 2.219860
3.99482 10.73388 3.83854 -1.146910 1.019398 -1.798732
2.63132 6.34788 8.69349 0.754822 -2.365628 -0.131875
3.99873 6.59659 15.27488 -0.760154 0.354259 0.522196
1.39840 9.61887 12.04459 1.150196 -0.673194 1.729252
4.21303 9.19330 13.34021 -0.232295 0.331415 -0.600385
1.24247 13.26332 0.27383 -0.177369 1.173141 -0.987056
4.00969 13.25880 5.88273 -1.371012 -0.482269 -0.226098
1.52621 15.85455 2.12567 -0.322736 0.227463 -0.116313
4.10296 16.17389 4.30068 -0.333309 0.059223 -0.380432
1.48836 12.63325 7.77527 -0.663049 -0.304573 -3.292627
3.63210 12.44710 15.00142 -1.543096 -0.806389 -1.363066
1.20561 16.34065 10.87235 -2.743005 2.460113 2.568392
3.83483 15.29577 12.83395 -0.668294 -0.114464 0.258717
6.87788 1.21245 16.74714 0.838232 -0.850732 0.195374
8.16563 2.78603 6.40649 1.725875 -4.905122 -1.546316
7.01196 3.81188 2.00398 -0.695142 0.356672 -1.051627
10.05789 4.15639 4.24731 0.571625 -0.114174 -0.421317
6.64933 1.48727 8.77401 0.985640 -1.219288 1.365174
9.64295 1.55989 14.56464 0.082488 0.127175 -0.396070
7.18983 3.98502 11.03424 0.124865 -0.620605 0.461889
9.97786 4.17275 12.52869 0.305926 0.337693 0.183871
6.73055 6.66268 0.02247 0.720240 -0.254573 0.593414
9.77658 6.67424 6.79561 1.906307 2.926165 -0.260831
6.05830 9.64978 1.45631 -2.217554 -1.592571 0.385385
10.02195 9.58430 5.20805 0.978673 -0.442981 0.520102
7.09498 6.38541 8.92651 -1.888586 1.608514 1.437604
8.98904 7.03100 14.35636 2.012871 -0.049028 0.727192
6.78092 9.00737 11.19291 2.187391 0.097701 0.597154
9.74032 10.00059 12.45558 0.151621 -0.300487 -0.554171
8.04827 13.04893 15.66775 2.391892 0.968287 -0.787601
10.01613 12.21578 6.76374 0.469746 -0.225886 2.903280
6.37844 16.55791 2.34531 -1.595008 0.383606 -1.304511
7.28089 1.58578 4.11687 -1.990759 0.039491 0.059713
7.09521 13.61436 7.76533 0.346291 -1.833876 1.852947
10.46459 13.17136 13.93976 0.126244 -0.219568 0.229743
6.57812 15.69442 10.38939 0.714544 -0.884188 -0.508691
9.59384 15.92062 12.30652 0.409717 -0.353491 0.007416
12.48515 1.94907 16.78219 0.824297 1.013118 -1.357706
16.02481 1.43824 6.61714 0.300845 -0.085304 0.289262
12.97271 4.36998 2.17205 -0.667747 -0.475298 -1.637446
15.86353 3.83972 4.27330 1.265838 -0.260084 0.299343
13.43854 1.47162 8.95060 1.391115 0.183123 2.366965
15.24573 1.38173 14.76094 -0.690859 -0.558818 0.054583
12.79695 4.42335 10.67419 -0.635041 0.450213 -0.241000
14.98649 4.45761 13.25778 -2.397587 0.698492 0.203408
13.58918 7.26158 1.11533 0.672998 -0.906647 1.188418
15.95556 6.64897 5.90723 4.227077 0.594752 0.224412
12.95618 8.57835 4.05792 0.109396 4.233865 -2.337009
15.87432 9.80315 4.92825 0.636428 -0.333372 -0.955941
12.47046 7.05433 8.59776 -4.052677 2.335075 2.421504
15.51134 6.68304 15.65296 -0.390281 -0.352203 0.181168
12.18862 9.87520 10.27016 -2.337162 0.365450 -2.888165
16.31323 9.70926 14.27036 2.214590 -1.325108 2.307859
13.00924 13.74233 15.99159 1.317260 0.146275 -1.249317
15.55924 12.87058 6.47646 0.195772 0.623308 -0.061985
14.10077 14.92505 1.84185 0.302147 0.836126 -0.612695
16.05210 15.64056 4.31597 0.042843 -0.261177 -1.092702
12.71357 12.95816 8.67296 -0.725331 0.015241 0.391589
15.96100 12.85867 15.13229 0.228403 -0.357409 0.243264
12.74271 15.72405 10.85430 0.381390 0.535512 0.240370
15.55645 15.38903 12.82156 0.339609 -0.081788 -0.992515
0.33746 16.97274 1.02462 3.875134 0.439601 -0.146470
3.19426 3.00014 5.51095 3.794602 -1.108398 -0.590728
2.26254 2.50869 0.79750 -4.046406 -0.378948 0.845567
4.97397 5.57888 4.98546 -1.463623 -2.691504 1.989241
5.56344 2.98297 3.19507 -1.216966 7.129864 -0.490872
2.81752 0.57663 7.54399 0.194880 4.125868 0.344670
0.40360 2.59846 7.47515 0.047626 -3.894199 0.562787
0.91863 1.10216 10.22134 2.058403 -2.507096 -2.774175
3.98521 2.09295 12.97853 1.334360 1.946855 3.163847
3.04272 3.05515 9.23599 -3.840368 -0.947235 1.401679
4.06595 4.68697 14.77908 3.078421 3.334441 -3.353045
6.49524 4.10845 12.84488 -2.870772 -0.744512 -3.223873
3.80638 4.98177 11.62669 -0.748035 -3.926229 1.410047
2.18916 0.49733 15.28694 1.355954 2.518313 1.927922
16.53926 2.37325 15.99116 0.198843 -3.977307 -0.839776
0.42194 4.96782 0.90899 3.889524 -1.196394 -0.703224
4.81944 12.47073 4.30332 -3.012468 -1.144430 2.259171
4.24810 10.17239 1.98894 3.645672 0.765140 2.686088
2.09143 10.81443 4.20839 1.892384 -0.926307 -3.841306
3.25102 5.10872 7.45275 2.527697 3.285216 0.845244
1.46364 5.48652 9.85658 3.726474 -1.046877 -0.728238
3.09984 7.77987 14.06637 4.667599 0.001857 1.157895
4.72213 10.71190 14.65532 -3.484800 -0.050085 -2.348244
5.83866 8.26507 12.69725 -3.337735 4.736472 -1.934845
3.28451 9.88950 11.90730 -1.493447 -2.122735 3.577036
2.91011 6.55198 16.80118 -0.199526 -1.685960 -3.827461
0.31304 6.41682 15.16192 -1.778887 -0.541975 4.519313
3.33793 15.05726 5.60972 3.122044 -1.124499 -2.316907
2.44962 14.65041 0.89831 -3.915232 -0.204022 1.290083
5.14014 0.53807 5.29145 -4.357647 -0.987584 1.272602
5.27965 15.27995 3.15143 -0.463161 3.834407 1.076914
2.75379 0.01524 3.15589 0.376981 -3.855581 0.288990
2.36130 12.28246 6.13237 1.991829 2.990774 2.776394
16.84068 13.64803 7.62878 1.047497 -3.316446 -1.834386
3.09617 13.44986 13.37569 2.176309 1.413842 1.663697
4.92241 16.28020 14.17662 -3.731467 1.310285 -1.784754
4.86105 14.87218 11.14137 0.978109 2.174435 1.774838
2.21449 16.42371 12.54045 1.352659 -2.322040 -2.556752
2.05624 11.95404 16.04164 2.219259 3.627164 0.391652
16.70442 14.03921 16.42640 1.611798 -3.934858 -1.223787
6.17184 16.63138 0.52118 1.175869 3.158735 1.980478
9.56425 2.59745 5.26141 -0.731509 2.927709 4.284923
7.90418 2.31295 1.09564 -5.077462 0.392085 -4.236581
10.91004 5.49881 5.57884 -3.843262 -0.985811 0.429895
11.54411 3.33340 3.09650 0.817069 3.600761 0.250876
8.43360 4.95503 3.12273 0.247857 0.156223 0.282802
8.18453 1.43464 7.69286 -3.166971 2.424337 0.070400
5.29563 2.54570 7.90862 -2.087810 -10.093159 3.017979
5.98339 16.76411 8.90971 2.384774 1.348953 2.501771
8.83086 2.86968 13.42775 4.035879 -0.029570 0.457810
7.18028 2.09304 10.55984 -1.157388 2.860202 -2.607605
10.41323 5.75015 13.71936 -2.981725 -0.747932 -1.079802
11.67160 3.31810 11.87508 -1.214465 3.758519 -0.895245
8.97385 4.70730 11.01817 -2.116933 -2.593390 2.874846
8.15572 0.52115 15.38288 0.558944 3.915318 0.879055
6.13642 4.84088 0.50535 2.489594 2.212026 1.328804
8.95687 7.96473 5.66843 3.764532 0.319216 1.377728
6.46207 7.75713 1.65139 -0.216632 1.211290 -3.387562
10.80252 10.47216 6.67291 -2.671940 1.666574 -2.191411
11.26645 9.37706 3.68972 1.123986 -1.129222 3.840214
8.48006 5.58479 7.81746 1.659677 14.723450 7.450577
5.79212 7.00752 7.72090 1.610594 -3.610511 0.046619
6.14240 4.99879 9.87043 4.230481 -0.073253 1.195865
9.69450 8.95031 14.21003 -0.926025 -1.383277 -2.563051
7.89418 7.69946 10.21381 -3.541047 -0.187776 -0.678491
10.89079 11.70089 12.64699 -2.832357 -0.309442 2.347236
10.59883 9.00824 11.05283 0.991871 3.907185 1.719512
7.91866 10.46349 11.86121 1.479193 -3.940267 -0.075267
8.62894 6.65577 16.33912 -2.950505 0.827409 -1.844039
5.69604 7.35906 15.60735 -2.103385 -3.072193 2.249948
6.71208 2.66755 5.42899 4.233920 -2.631777 -1.770265
5.95704 1.15252 3.00945 3.020905 -6.276200 -0.724872
8.21774 12.02242 7.51954 1.082543 3.286622 -0.787202
5.12471 13.11504 7.61281 1.556869 0.597373 -2.603651
9.08540 14.33065 13.26522 4.321302 1.380402 -1.144071
7.57188 14.23368 9.61176 -3.138265 1.673192 -1.725259
10.64582 0.23968 13.46075 -4.029980 0.180090 0.020705
10.75588 15.37322 10.79567 1.586061 1.731282 3.084781
7.80038 16.73270 11.66721 0.790009 -3.540726 -1.251369
9.77048 12.43196 15.46850 -2.042718 2.116817 -3.008300
14.91538 2.59325 5.48855 3.791203 0.316458 -0.262280
13.57624 3.43845 0.49583 -3.135021 -0.800997 1.858008
16.95293 5.10906 5.28550 -3.629690 -0.012958 -0.962525
0.10850 2.79478 3.14103 -0.210736 3.905048 -0.034819
14.55290 4.95982 3.27822 -0.709214 -3.998096 -1.033754
14.97012 0.54199 8.06721 -0.807092 3.731780 -1.414836
13.04246 0.66218 10.66372 0.507661 -2.356606 -2.964783
14.62191 2.52317 13.26809 2.060920 1.712078 2.938617
13.77544 3.38888 9.23458 -2.168499 -1.823796 2.383139
14.32835 5.37099 14.80742 3.281849 0.845505 -1.167365
14.17222 5.35288 11.70616 -1.140354 -4.230394 1.346113
13.59662 0.74146 15.68653 1.444049 3.911307 0.041649
10.82632 2.62632 15.86207 0.698481 -3.224104 -1.181421
12.24267 6.00368 1.66395 4.155908 -0.874241 0.504845
16.88447 8.34189 5.74037 -4.024983 0.348184 -1.710105
14.02356 8.52228 2.48239 -3.247448 -2.546593 0.598232
16.58451 11.57395 5.45167 -3.707252 -0.992545 1.453587
16.25659 9.74148 3.09190 2.538359 1.879493 3.246946
13.95829 9.60615 5.33396 1.520328 -1.432827 -3.235579
10.73272 7.61671 8.16442 -0.464133 -3.543765 -3.676279
11.62429 5.77450 9.82058 3.129024 -2.674002 -0.013400
15.02399 8.54120 15.24394 4.068607 -1.125638 -1.505668
12.60515 9.01828 8.58966 -0.819853 0.874424 3.131766
16.92510 11.19915 15.34030 -3.829474 0.302957 -2.414076
0.84543 8.80238 13.65452 -2.193465 3.271058 -1.350847
15.20956 6.41636 0.51835 -2.718429 2.503420 -2.253934
14.83910 14.34056 5.32046 3.528998 -0.584106 0.613469
13.96615 15.20218 16.92225 -1.512060 -2.743974 1.268047
16.95561 0.05578 5.49098 -3.506695 0.030236 0.082900
0.48621 14.74128 3.40619 -0.413352 4.095592 -0.512820
15.00068 16.35746 2.83869 0.298075 -3.453969 1.015439
14.04515 11.93456 7.52363 0.572600 3.670391 0.094444
11.17293 13.54895 7.62064 0.735478 -3.937024 0.235016
11.95347 11.85634 10.15189 2.138731 -1.218497 -3.102220
16.20278 13.57973 13.32918 -1.780913 2.195698 2.827468
13.63306 14.61664 9.42163 -3.523612 -1.052016 1.192472
16.27097 16.78630 14.08516 -3.387512 0.454848 -0.993330
16.34836 15.64901 11.05647 1.873918 0.683023 3.575758
13.54017 15.32156 12.63955 2.477220 0.942702 -3.210234
14.17133 12.39066 15.48166 1.831241 3.637589 -0.015351
12.03033 14.28432 14.40021 -1.323401 -3.097874 2.012915
2.78012 4.86747 2.92201 -0.220343 -2.622554 0.352461
0.65046 12.32810 1.86325 0.536601 0.675236 -0.191016
5.25557 2.11778 15.97954 0.298041 -2.302449 -0.229252
6.02085 3.95501 7.17134 -2.916959 5.130932 -0.405562
0.60945 11.31136 11.92913 4.013211 0.227742 -0.733269
4.67244 13.55968 16.06464 -0.009833 -0.070135 0.112085
2.13621 15.33795 9.62224 -1.574740 5.229807 1.183322
8.74833 10.79774 4.57946 0.851444 -3.699201 0.901347
8.65364 2.41555 3.14689 -0.655114 -3.111412 -0.226466
7.56189 14.93214 6.49937 1.763775 -2.186362 0.699920
11.91159 0.96126 1.27482 1.360805 -0.047935 -0.583761
12.55854 6.83308 4.66051 -8.314334 5.100061 -2.863615
13.56268 7.36786 10.09525 0.741752 -1.143237 -0.650985
13.63912 9.58200 11.43059 -3.469541 1.060970 0.531924
2.01886 3.93464 15.49362 -0.714429 1.090896 0.219041
0.80790 8.56628 10.60809 0.913486 -0.146187 1.142732
8.30205 4.36690 7.21998 3.089892 -2.952052 -1.181532
6.30856 10.13850 16.65712 -2.655558 -3.375457 -1.210146
8.18223 16.18021 2.73205 -0.197887 -1.146642 -3.228263
7.96869 16.99953 4.90685 -1.182798 2.122046 1.779397
4.06022 7.05523 9.69793 -1.838190 -0.108870 -0.244064
1.30420 3.16733 11.80225 2.089596 -1.068600 -0.709218
7.42090 6.80334 13.34856 1.804281 0.396430 1.285347
4.86767 9.23886 5.08079 -1.494915 -0.138518 1.076110
2.03151 9.37040 1.27301 -1.701644 -1.640231 0.509050
15.50814 6.31281 7.96791 0.229464 -0.704814 0.498923
1.59240 7.89381 7.67007 -0.896236 -1.234753 -0.304640
1.01865 10.76874 8.69600 -0.586817 0.824333 -0.773109
2.84472 13.68796 9.03148 2.924992 -6.702516 -3.058350
7.43319 10.75365 2.64653 -1.705552 -1.361660 -2.872897
7.04486 11.96920 0.19034 2.408769 5.136254 1.973542
9.76791 12.84054 4.73508 4.310653 5.897074 0.702071
8.09490 15.12729 16.16764 1.392328 -0.937971 0.592328
15.14218 13.10799 2.19002 0.707754 0.662869 -1.048578
5.32949 9.80827 9.85154 -0.251225 1.046935 0.684632
7.01057 12.79145 13.81936 -0.786507 -2.124651 -0.237617
12.11877 14.73089 2.60872 -0.615808 2.207523 0.768947
11.72538 1.30493 7.69628 0.760917 0.103126 -1.267579
0.10066 4.74525 13.15770 -3.091096 1.615261 1.709693
14.17779 6.67753 4.84271 13.293691 -0.728884 1.461293
15.30065 10.50450 12.58055 -0.211077 0.846895 4.573620
12.78570 8.35668 16.47363 0.793378 0.599027 -0.007757
11.62385 12.89882 0.35514 0.230184 0.194764 0.529794
3.27564 5.43508 2.15154 0.600514 0.186691 -0.689683
1.69919 12.45696 2.11487 1.570804 -0.617492 -0.244934
4.61901 2.40914 16.83377 0.007574 -0.197951 -0.048610
2.22228 5.59048 3.49860 -0.467014 0.272179 0.655889
0.25833 11.66202 1.10744 0.189427 -1.207426 -1.309797
5.57353 3.01546 15.46182 0.168892 0.316281 -0.271446
6.09671 8.98266 4.66153 0.599369 0.276339 -0.681648
2.27590 10.09994 0.17966 -0.255434 0.862410 -0.088373
15.01713 7.46719 8.52125 0.560033 0.054323 -0.927053
2.43960 8.88507 7.40652 0.888906 -0.108634 0.063516
2.02325 10.46946 9.57444 0.213309 1.020141 -0.619614
3.98343 12.97151 9.13606 0.874604 -1.527050 -0.654775
6.92637 12.00104 2.87717 -0.433350 -0.394693 0.050933
7.27676 12.54092 1.34755 1.162833 2.640823 0.526344
8.51154 13.23544 4.53460 -0.319102 -0.035358 0.334123
6.98712 15.69935 15.68590 -0.366609 -0.794297 -0.438941
14.43723 12.31349 2.95647 -1.281657 -0.124280 0.685764
5.89396 10.04107 8.65428 0.880503 -0.136962 0.034679
6.88068 13.93481 13.15659 0.291475 0.777021 0.346361
11.94604 13.48796 3.05091 0.645292 -0.456537 -0.036440
10.64725 1.03818 8.43147 -0.030065 -0.116750 0.923892
0.33925 5.84314 12.43134 -0.552358 0.402230 -0.235219
13.53422 5.52521 5.11567 3.757174 -2.490735 1.988683
16.00527 10.26032 11.50292 0.665548 -0.633556 -0.075302
11.49526 8.10741 16.36153 -0.994318 -0.694515 0.585540
11.73161 11.56485 0.27895 0.395499 -0.347845 -0.753772
6.97220 4.06321 6.73183 -2.015802 0.323516 -0.724793
6.04700 3.78614 8.24495 1.012769 2.300518 0.813742
5.55053 3.10204 6.66398 -0.021587 1.996533 -2.538685
16.97044 11.45753 12.73771 -0.273450 1.077743 1.199439
1.38853 12.07377 11.97408 0.430523 0.325696 -0.082754
0.07412 11.41870 11.01016 -0.243535 0.426365 -0.789921
5.73697 13.51319 15.74935 -1.005896 0.280807 0.050284
4.30439 14.59975 16.02701 -0.071897 -0.220271 -0.139956
4.61106 13.21326 0.10637 -0.077459 0.071809 -0.031219
1.48359 14.58937 9.19207 -2.528903 1.283004 0.521878
2.51631 16.00784 8.83631 -0.006621 0.214598 0.047024
2.98376 14.88610 10.14595 0.152584 1.934416 2.035266
7.85573 10.28054 4.27145 -0.254899 -1.169244 1.300219
8.47999 11.47251 5.34371 -1.255992 -0.536814 1.131276
9.16592 11.39201 3.74873 -0.378666 -1.629346 -0.068639
9.56623 2.39587 3.75406 -0.058046 -0.819004 -0.991720
8.81430 1.85731 2.21352 0.725331 0.023617 0.675278
8.41400 3.45970 2.98982 0.795867 0.097703 0.067549
6.93167 15.50773 7.13467 -1.462820 0.685188 1.457457
7.35043 14.07907 5.84225 -0.470601 -0.679125 0.043526
6.96017 15.45440 5.74528 -0.361068 0.390431 -0.468747
12.61446 1.13156 2.11654 -0.256931 -0.057469 -0.300305
10.93206 1.29784 1.52368 -0.946168 0.323109 0.351157
11.90022 16.89875 1.02383 -0.088034 -0.195870 -0.144905
13.04113 6.08315 3.98531 -3.659612 -0.181976 -2.268785
12.91493 6.75010 5.70526 -3.361371 0.720231 1.652786
11.47122 6.69265 4.67181 -0.925918 -0.584387 0.187352
14.08116 8.28554 9.96171 0.751716 0.204701 -0.657743
12.92525 7.42979 10.97615 -0.483688 -0.471853 -0.386163
14.24972 6.55774 10.20789 0.637969 -0.686672 0.339809
13.41944 10.09458 12.40729 -1.094041 -0.507607 -1.250309
13.80134 8.55347 11.61905 0.253932 -0.329526 0.981413
14.51992 9.99530 10.99845 -0.484218 0.131575 -1.740284
2.25243 4.20944 14.45939 -0.521961 -0.284593 0.377626
2.89692 3.58309 16.01412 0.100852 -0.060525 0.065406
1.26031 3.17652 15.51282 -0.886561 -0.176548 -0.178114
1.36280 7.62326 10.55511 -0.314269 -0.145745 0.214451
16.74068 8.36261 10.69114 -0.270047 -0.151849 0.022581
1.01533 9.07889 9.66070 -0.395093 -0.789206 0.512469
7.87243 5.14151 6.51998 -0.483679 -1.678863 -3.499050
7.70595 4.28473 8.14800 -0.411280 -2.901993 0.933126
9.41423 4.55822 7.40828 1.919498 -3.250229 -1.480908
5.66770 11.04551 16.41619 -0.135409 -2.318980 -0.502528
7.35613 10.34978 16.45325 0.242077 -1.672946 -0.648854
5.96149 9.31515 16.04571 -0.249308 -0.605563 -0.476104
8.72452 15.97080 1.80751 -0.030142 -0.257117 -0.448105
8.66392 0.01456 3.21242 0.276918 -0.167004 -0.995559
8.22983 15.31024 3.37511 0.464288 -0.443722 -0.219562
9.01924 16.92201 4.69326 0.582959 -0.268633 0.696113
7.41839 16.14594 4.49686 0.100407 0.615846 0.694673
7.82081 0.05688 5.97402 0.119845 0.244313 0.431680
4.82879 6.31803 9.81591 0.052678 -0.397746 0.416553
4.46103 7.89923 9.14048 -0.338625 -0.128194 0.135505
3.67616 7.35088 10.68063 0.067398 0.144963 0.026157
1.42615 2.09072 11.66282 0.356583 0.120350 -0.108298
1.59807 3.37292 12.84711 0.253964 -0.453923 -0.705355
0.27257 3.44442 11.62191 0.159373 -0.581801 -0.625771
6.56248 6.89908 14.03380 0.680804 -0.019790 -0.472052
7.42724 7.54342 12.53376 0.868186 -0.693219 0.620965
7.42759 5.85119 12.89204 0.151716 -1.183983 -0.309639
-----------------------------------------------------------------------------------
total drift: 0.036151 0.033217 -0.061285
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.1784906367 eV
energy without entropy= -1801.1293634343 energy(sigma->0) = -1801.16211490
d Force = 0.4566090E-01[ 0.456E-01, 0.457E-01] d Energy = 0.4563917E-01 0.217E-04
d Force =-0.2697561E-01[-0.271E-01,-0.269E-01] d Ewald =-0.2697567E-01 0.573E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.44E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 131 -------------------------------------------
--------------------------------------------
Iteration 131( 1) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 131( 2) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 131( 3) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 131( 4) number of electron 1312.0000241 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.5802287 -505.1157553 -541.0422811 -5.4510511 -3.8009036 38.4192636
in kB -173.0273996 -164.7231859 -176.4391771 -1.7776411 -1.2395118 12.5288974
external PRESSURE = -171.3965875 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.36 kB
total pressure = -168.04 kB
Total+kin. -169.587 -161.284 -173.253 -2.114 -0.964 12.562
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12444 1.34020 16.78520 0.182285 -0.662566 0.030058
4.13693 1.63325 6.54903 -2.218459 -0.920756 -1.428632
1.37858 3.74733 1.97389 -1.193568 -0.291651 -0.713221
4.15815 4.05775 4.13602 0.876882 0.479501 1.276524
1.77548 1.76789 8.61738 -0.015660 0.952622 0.073754
4.08938 1.03162 14.66374 -0.950638 -0.753632 -1.346911
2.40370 4.12958 10.64672 0.746093 0.912084 -1.607866
4.57796 3.98445 13.03294 0.280633 -0.071573 -0.427440
1.39650 5.47963 16.38697 -1.164378 1.101872 0.726310
4.99644 5.44495 6.84357 -2.473673 1.396520 -1.079907
0.97897 10.59826 2.66089 -0.652955 -0.130115 2.221036
3.99484 10.73390 3.83855 -1.147088 1.019953 -1.799666
2.63134 6.34793 8.69349 0.754397 -2.367273 -0.131791
3.99875 6.59662 15.27487 -0.759834 0.353155 0.522135
1.39835 9.61884 12.04456 1.150830 -0.672444 1.729890
4.21304 9.19327 13.34024 -0.233009 0.331612 -0.601622
1.24244 13.26331 0.27381 -0.174876 1.172446 -0.985566
4.00972 13.25878 5.88270 -1.370966 -0.482108 -0.226485
1.52618 15.85455 2.12565 -0.319828 0.228723 -0.117497
4.10288 16.17387 4.30067 -0.332453 0.058862 -0.380386
1.48839 12.63325 7.77522 -0.663875 -0.303969 -3.292229
3.63214 12.44713 15.00142 -1.544465 -0.806881 -1.364107
1.20563 16.34065 10.87235 -2.744346 2.460643 2.569410
3.83477 15.29583 12.83398 -0.667948 -0.114145 0.258494
6.87782 1.21246 16.74715 0.838641 -0.850574 0.195320
8.16563 2.78600 6.40645 1.726803 -4.904293 -1.543512
7.01197 3.81185 2.00395 -0.693293 0.356639 -1.050996
10.05785 4.15639 4.24729 0.571656 -0.112880 -0.421016
6.64928 1.48726 8.77405 0.984981 -1.217958 1.363052
9.64292 1.55992 14.56463 0.081001 0.126526 -0.396480
7.18983 3.98503 11.03425 0.124958 -0.621439 0.461783
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5.66729 11.04540 16.41592 -0.129022 -2.322416 -0.499755
7.35613 10.34965 16.45300 0.240407 -1.672156 -0.648472
5.96135 9.31494 16.04597 -0.249299 -0.605942 -0.476523
8.72459 15.97086 1.80751 -0.030855 -0.257395 -0.448535
8.66413 0.01446 3.21226 0.277546 -0.163471 -0.992123
8.22981 15.31030 3.37501 0.464342 -0.445007 -0.218366
9.01917 16.92193 4.69352 0.586816 -0.269403 0.694245
7.41822 16.14595 4.49685 0.101468 0.616151 0.694809
7.82069 0.05687 5.97399 0.119293 0.244161 0.434440
4.82877 6.31810 9.81595 0.055580 -0.400928 0.416984
4.46099 7.89903 9.14024 -0.338474 -0.127229 0.136873
3.67607 7.35076 10.68069 0.068345 0.145656 0.024832
1.42611 2.09069 11.66298 0.356066 0.121081 -0.109701
1.59847 3.37266 12.84710 0.251643 -0.452022 -0.706817
0.27274 3.44453 11.62186 0.157210 -0.581103 -0.625131
6.56252 6.89911 14.03404 0.681411 -0.018992 -0.474767
7.42766 7.54310 12.53346 0.865606 -0.692794 0.622706
7.42752 5.85132 12.89215 0.151580 -1.192312 -0.312313
-----------------------------------------------------------------------------------
total drift: 0.035614 0.027169 -0.057327
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.2245246552 eV
energy without entropy= -1801.1740804519 energy(sigma->0) = -1801.20770992
d Force = 0.4598059E-01[ 0.459E-01, 0.460E-01] d Energy = 0.4603402E-01-0.534E-04
d Force =-0.2645970E-01[-0.266E-01,-0.263E-01] d Ewald =-0.2646072E-01 0.102E-05
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.44E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 132 -------------------------------------------
--------------------------------------------
Iteration 132( 1) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 132( 2) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 132( 3) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 132( 4) number of electron 1312.0000241 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.6011653 -505.1198309 -541.1092140 -5.4562304 -3.7963619 38.3862672
in kB -173.0342272 -164.7245150 -176.4610046 -1.7793301 -1.2380307 12.5181370
external PRESSURE = -171.4065823 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.37 kB
total pressure = -168.04 kB
Total+kin. -169.585 -161.272 -173.267 -2.119 -0.961 12.553
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12445 1.34014 16.78522 0.181919 -0.661220 0.029831
4.13689 1.63324 6.54904 -2.216121 -0.919255 -1.427320
1.37854 3.74730 1.97389 -1.192858 -0.291346 -0.712501
4.15813 4.05776 4.13599 0.878022 0.479791 1.276791
1.77548 1.76790 8.61743 -0.016775 0.952242 0.074711
4.08933 1.03161 14.66375 -0.950090 -0.753525 -1.346591
2.40370 4.12954 10.64671 0.747098 0.914012 -1.609227
4.57790 3.98446 13.03289 0.281284 -0.071114 -0.426869
1.39651 5.47962 16.38702 -1.164269 1.101029 0.725467
4.99646 5.44492 6.84353 -2.474805 1.398670 -1.080564
0.97895 10.59828 2.66089 -0.652626 -0.130264 2.222262
3.99486 10.73392 3.83856 -1.147762 1.019400 -1.800000
2.63137 6.34797 8.69350 0.754364 -2.368815 -0.131833
3.99876 6.59665 15.27486 -0.760293 0.351853 0.521680
1.39830 9.61881 12.04452 1.151833 -0.671709 1.730520
4.21305 9.19324 13.34027 -0.233077 0.331666 -0.603200
1.24242 13.26330 0.27380 -0.174944 1.172434 -0.985446
4.00975 13.25877 5.88268 -1.371336 -0.482775 -0.225654
1.52615 15.85455 2.12562 -0.319425 0.228654 -0.117151
4.10280 16.17385 4.30067 -0.331711 0.059088 -0.380746
1.48841 12.63325 7.77517 -0.658053 -0.303833 -3.288912
3.63219 12.44716 15.00143 -1.545503 -0.808118 -1.365244
1.20566 16.34064 10.87235 -2.743947 2.462012 2.564251
3.83471 15.29588 12.83401 -0.667653 -0.114400 0.258137
6.87777 1.21248 16.74717 0.839519 -0.850922 0.194879
8.16563 2.78597 6.40641 1.727572 -4.903014 -1.541267
7.01197 3.81183 2.00392 -0.691620 0.355498 -1.049911
10.05781 4.15639 4.24727 0.571922 -0.113295 -0.420935
6.64923 1.48725 8.77410 0.984195 -1.216004 1.361057
9.64288 1.55996 14.56463 0.080823 0.126100 -0.395902
7.18982 3.98504 11.03426 0.124939 -0.621606 0.461893
9.97794 4.17274 12.52867 0.305901 0.338304 0.184267
6.73055 6.66269 0.02247 0.721263 -0.254237 0.594496
9.77657 6.67433 6.79560 1.899343 2.922134 -0.260364
6.05826 9.64976 1.45637 -2.214220 -1.590511 0.384357
10.02191 9.58430 5.20816 0.979611 -0.442106 0.518706
7.09498 6.38544 8.92665 -1.886240 1.603585 1.432273
8.98894 7.03097 14.35642 2.013774 -0.051335 0.729192
6.78093 9.00734 11.19289 2.185583 0.097826 0.598377
9.74037 10.00051 12.45548 0.149666 -0.303621 -0.554421
8.04828 13.04892 15.66785 2.386192 0.971794 -0.785049
10.01612 12.21582 6.76394 0.468641 -0.227519 2.899108
6.37839 16.55791 2.34531 -1.594900 0.384329 -1.305135
7.28093 1.58583 4.11688 -1.990028 0.036172 0.058717
7.09516 13.61423 7.76536 0.346423 -1.832782 1.851003
10.46465 13.17144 13.93965 0.119180 -0.221154 0.225489
6.57819 15.69450 10.38937 0.715479 -0.884746 -0.507756
9.59379 15.92056 12.30656 0.410974 -0.350237 0.004993
12.48514 1.94908 16.78213 0.826246 1.016731 -1.361300
16.02488 1.43820 6.61709 0.299899 -0.083989 0.291300
12.97265 4.36994 2.17200 -0.667769 -0.472365 -1.636688
15.86352 3.83970 4.27334 1.265192 -0.261020 0.297186
13.43859 1.47158 8.95053 1.390643 0.183237 2.367923
15.24573 1.38171 14.76086 -0.689708 -0.555588 0.053600
12.79695 4.42345 10.67418 -0.635436 0.448766 -0.241414
14.98646 4.45757 13.25779 -2.398217 0.698162 0.204879
13.58930 7.26163 1.11538 0.672198 -0.907662 1.189265
15.95562 6.64907 5.90729 4.231779 0.599510 0.232772
12.95620 8.57843 4.05805 0.101955 4.236974 -2.343524
15.87442 9.80306 4.92828 0.634257 -0.333036 -0.956918
12.47032 7.05442 8.59773 -4.053952 2.338503 2.430618
15.51138 6.68306 15.65290 -0.390970 -0.352642 0.182939
12.18861 9.87523 10.27013 -2.333392 0.363112 -2.889298
16.31333 9.70924 14.27031 2.211883 -1.324540 2.303128
13.00926 13.74230 15.99155 1.321668 0.148440 -1.256883
15.55925 12.87052 6.47643 0.197245 0.620480 -0.057622
14.10084 14.92503 1.84179 0.310332 0.838032 -0.612901
16.05215 15.64054 4.31605 0.049078 -0.262495 -1.087878
12.71349 12.95818 8.67304 -0.724071 0.015707 0.391322
15.96094 12.85864 15.13226 0.238465 -0.358026 0.240663
12.74276 15.72403 10.85428 0.380992 0.535830 0.239577
15.55645 15.38904 12.82158 0.339407 -0.078679 -0.995667
0.33747 16.97275 1.02470 3.874572 0.437968 -0.146181
3.19435 3.00024 5.51101 3.793867 -1.109060 -0.590655
2.26240 2.50866 0.79740 -4.045534 -0.379723 0.845526
4.97395 5.57871 4.98549 -1.464329 -2.690110 1.987300
5.56330 2.98309 3.19515 -1.217007 7.125609 -0.489882
2.81755 0.57667 7.54396 0.195160 4.126458 0.344339
0.40361 2.59832 7.47528 0.047836 -3.893767 0.562000
0.91856 1.10210 10.22133 2.058958 -2.503373 -2.774622
3.98522 2.09294 12.97858 1.333586 1.947410 3.163012
3.04269 3.05512 9.23604 -3.840304 -0.946873 1.401445
4.06596 4.68719 14.77906 3.077262 3.333992 -3.352373
6.49514 4.10845 12.84483 -2.870519 -0.744172 -3.223877
3.80628 4.98178 11.62677 -0.747588 -3.926640 1.409575
2.18921 0.49729 15.28689 1.356248 2.517885 1.927650
16.53942 2.37322 15.99109 0.198101 -3.977951 -0.839179
0.42203 4.96783 0.90901 3.889175 -1.196533 -0.702521
4.81939 12.47081 4.30343 -3.012428 -1.144215 2.259702
4.24802 10.17250 1.98904 3.645667 0.764696 2.685983
2.09146 10.81444 4.20832 1.891879 -0.926321 -3.840042
3.25100 5.10879 7.45273 2.528152 3.285005 0.845333
1.46368 5.48655 9.85663 3.726434 -1.047503 -0.728317
3.09993 7.77993 14.06633 4.667794 0.002189 1.157918
4.72215 10.71202 14.65541 -3.484755 -0.049073 -2.348229
5.83855 8.26525 12.69710 -3.333389 4.732774 -1.932945
3.28451 9.88953 11.90731 -1.493236 -2.123511 3.576946
2.91008 6.55187 16.80105 -0.198704 -1.684740 -3.826171
0.31307 6.41681 15.16210 -1.778851 -0.542065 4.516759
3.33802 15.05737 5.60970 3.120644 -1.124184 -2.317194
2.44967 14.65025 0.89834 -3.916363 -0.203004 1.289270
5.14004 0.53823 5.29144 -4.357071 -0.986645 1.273302
5.27969 15.28002 3.15134 -0.462721 3.833975 1.076884
2.75385 0.01510 3.15571 0.374966 -3.855200 0.289560
2.36124 12.28250 6.13242 1.992261 2.990438 2.774520
16.84064 13.64793 7.62878 1.045770 -3.315307 -1.836296
3.09616 13.44994 13.37570 2.176422 1.413617 1.663538
4.92243 16.28034 14.17652 -3.732030 1.309420 -1.784361
4.86111 14.87219 11.14150 0.977421 2.174362 1.774439
2.21448 16.42366 12.54035 1.353462 -2.321683 -2.555095
2.05629 11.95403 16.04169 2.218148 3.627397 0.391719
16.70451 14.03913 16.42640 1.607423 -3.934188 -1.224648
6.17187 16.63150 0.52109 1.176013 3.157957 1.980552
9.56414 2.59745 5.26159 -0.730366 2.926804 4.280119
7.90415 2.31300 1.09549 -5.076938 0.392570 -4.233965
10.90999 5.49880 5.57873 -3.842441 -0.984227 0.427371
11.54409 3.33342 3.09648 0.817196 3.598657 0.250977
8.43363 4.95503 3.12280 0.247902 0.153542 0.284013
8.18456 1.43475 7.69301 -3.167456 2.424168 0.069085
5.29565 2.54551 7.90868 -2.083677 -10.092062 3.014800
5.98347 16.76436 8.90965 2.384133 1.347336 2.502906
8.83083 2.86974 13.42784 4.036230 -0.029952 0.457662
7.18024 2.09306 10.55985 -1.158157 2.860129 -2.607924
10.41324 5.75019 13.71935 -2.981644 -0.748235 -1.080310
11.67165 3.31815 11.87507 -1.214890 3.758726 -0.895082
8.97383 4.70721 11.01812 -2.117261 -2.592532 2.875018
8.15580 0.52124 15.38288 0.559262 3.914646 0.878604
6.13645 4.84085 0.50539 2.489006 2.211834 1.329010
8.95677 7.96464 5.66845 3.765199 0.317856 1.379873
6.46210 7.75719 1.65138 -0.218288 1.209842 -3.387295
10.80250 10.47220 6.67279 -2.670873 1.665840 -2.189007
11.26643 9.37705 3.68961 1.125485 -1.127270 3.841568
8.47990 5.58491 7.81758 1.650689 14.687400 7.434653
5.79210 7.00740 7.72094 1.611130 -3.608702 0.047748
6.14230 4.99882 9.87053 4.231449 -0.072277 1.195427
9.69448 8.95024 14.21011 -0.925896 -1.381633 -2.564302
7.89417 7.69950 10.21385 -3.541091 -0.188240 -0.678813
10.89087 11.70089 12.64702 -2.831473 -0.306344 2.348981
10.59880 9.00829 11.05278 0.990623 3.907614 1.720927
7.91864 10.46341 11.86108 1.479604 -3.939480 -0.074917
8.62901 6.65571 16.33903 -2.951236 0.827581 -1.845489
5.69603 7.35898 15.60729 -2.104298 -3.071801 2.249649
6.71221 2.66757 5.42904 4.232371 -2.632723 -1.772423
5.95718 1.15230 3.00932 3.019745 -6.269010 -0.722830
8.21784 12.02228 7.51944 1.082295 3.286824 -0.785686
5.12467 13.11505 7.61277 1.559323 0.597057 -2.604958
9.08543 14.33084 13.26522 4.322401 1.377358 -1.142458
7.57188 14.23362 9.61193 -3.138528 1.673766 -1.725169
10.64579 0.23973 13.46068 -4.029596 0.178956 0.021187
10.75591 15.37312 10.79586 1.585161 1.730956 3.085088
7.80034 16.73262 11.66720 0.789742 -3.540604 -1.251150
9.77036 12.43205 15.46837 -2.036140 2.116186 -3.007152
14.91553 2.59318 5.48852 3.790319 0.315125 -0.262117
13.57618 3.43834 0.49575 -3.135876 -0.802930 1.857826
16.95290 5.10899 5.28555 -3.632457 -0.008109 -0.962307
0.10868 2.79470 3.14118 -0.211427 3.904978 -0.035974
14.55289 4.95963 3.27816 -0.708929 -3.997673 -1.032304
14.97011 0.54191 8.06710 -0.806600 3.731800 -1.415575
13.04243 0.66211 10.66364 0.507875 -2.356527 -2.965153
14.62196 2.52322 13.26830 2.060580 1.710856 2.937854
13.77529 3.38894 9.23444 -2.167387 -1.824585 2.383169
14.32847 5.37098 14.80750 3.281802 0.845533 -1.168605
14.17227 5.35292 11.70614 -1.140582 -4.231270 1.346494
13.59646 0.74166 15.68653 1.443184 3.908687 0.043004
10.82637 2.62626 15.86217 0.699889 -3.224633 -1.179911
12.24266 6.00372 1.66402 4.157104 -0.876196 0.504291
16.88439 8.34179 5.74037 -4.023675 0.347770 -1.710124
14.02345 8.52246 2.48246 -3.245733 -2.546127 0.597961
16.58438 11.57408 5.45166 -3.706731 -0.992131 1.453277
16.25653 9.74151 3.09201 2.538228 1.879761 3.246720
13.95835 9.60603 5.33397 1.521323 -1.433636 -3.235065
10.73265 7.61666 8.16443 -0.459723 -3.544179 -3.677168
11.62432 5.77439 9.82058 3.129049 -2.672506 -0.014640
15.02411 8.54123 15.24395 4.068422 -1.124651 -1.506094
12.60515 9.01829 8.58964 -0.820106 0.873493 3.132327
16.92501 11.19919 15.34032 -3.830409 0.305666 -2.412324
0.84547 8.80238 13.65446 -2.193081 3.270807 -1.350462
15.20944 6.41639 0.51824 -2.717242 2.503149 -2.252890
14.83913 14.34049 5.32046 3.527819 -0.581163 0.610075
13.96611 15.20212 16.92248 -1.514500 -2.744907 1.269774
16.95557 0.05580 5.49098 -3.508547 0.028999 0.081419
0.48619 14.74143 3.40626 -0.417022 4.095146 -0.512055
15.00075 16.35729 2.83862 0.291534 -3.455469 1.012657
14.04504 11.93468 7.52367 0.572645 3.669861 0.093538
11.17293 13.54888 7.62059 0.735296 -3.936215 0.235121
11.95365 11.85641 10.15197 2.137258 -1.219418 -3.101953
16.20279 13.57984 13.32927 -1.782548 2.194027 2.829194
13.63292 14.61661 9.42156 -3.523301 -1.051704 1.192983
16.27085 16.78635 14.08502 -3.387638 0.453738 -0.992164
16.34832 15.64917 11.05646 1.872883 0.681672 3.578004
13.54017 15.32169 12.63942 2.477450 0.941725 -3.208846
14.17131 12.39070 15.48170 1.824700 3.639846 -0.012321
12.03026 14.28430 14.40022 -1.320068 -3.099540 2.019079
2.78023 4.86740 2.92206 -0.222784 -2.622520 0.350519
0.65070 12.32815 1.86325 0.535194 0.672938 -0.193374
5.25561 2.11769 15.97955 0.292429 -2.300866 -0.223648
6.02089 3.95534 7.17122 -2.927568 5.120172 -0.404951
0.60961 11.31139 11.92913 4.030599 0.227373 -0.743601
4.67235 13.55966 16.06447 -0.003469 -0.062794 0.117218
2.13616 15.33811 9.62229 -1.570511 5.240263 1.195916
8.74842 10.79756 4.57955 0.852882 -3.708351 0.886977
8.65371 2.41540 3.14675 -0.649925 -3.112359 -0.225364
7.56192 14.93204 6.49934 1.762003 -2.189996 0.687006
11.91168 0.96128 1.27479 1.374457 -0.054074 -0.580069
12.55823 6.83299 4.66040 -8.265759 5.088357 -2.855120
13.56271 7.36782 10.09536 0.726851 -1.149025 -0.649311
13.63908 9.58194 11.43054 -3.489624 1.076038 0.541505
2.01884 3.93460 15.49347 -0.715568 1.098818 0.219702
0.80780 8.56629 10.60816 0.915871 -0.151070 1.136480
8.30218 4.36685 7.21998 3.098338 -2.926814 -1.174473
6.30859 10.13833 16.65709 -2.664349 -3.365300 -1.212345
8.18222 16.18034 2.73203 -0.196269 -1.150920 -3.233142
7.96868 16.99931 4.90702 -1.191247 2.126185 1.771888
4.06030 7.05515 9.69805 -1.846042 -0.103633 -0.245224
1.30439 3.16742 11.80212 2.093036 -1.071911 -0.699582
7.42078 6.80321 13.34862 1.804202 0.414488 1.289494
4.86779 9.23887 5.08069 -1.500746 -0.137886 1.079026
2.03158 9.37033 1.27317 -1.702198 -1.638016 0.507263
15.50809 6.31274 7.96794 0.223714 -0.695786 0.502677
1.59239 7.89381 7.67005 -0.895966 -1.235470 -0.304100
1.01860 10.76871 8.69595 -0.578736 0.823250 -0.766636
2.84485 13.68791 9.03143 2.942267 -6.717976 -3.054081
7.43320 10.75370 2.64653 -1.709817 -1.352295 -2.868710
7.04488 11.96925 0.19030 2.406728 5.127556 1.963935
9.76794 12.84055 4.73514 4.313363 5.898503 0.702328
8.09487 15.12737 16.16764 1.393971 -0.939028 0.591030
15.14213 13.10799 2.18986 0.711172 0.668856 -1.055022
5.32939 9.80824 9.85159 -0.249198 1.046687 0.681577
7.01066 12.79140 13.81943 -0.784623 -2.129173 -0.236553
12.11871 14.73093 2.60865 -0.616865 2.204141 0.767078
11.72538 1.30504 7.69626 0.760940 0.103974 -1.269183
0.10064 4.74535 13.15775 -3.086160 1.611542 1.707545
14.17793 6.67749 4.84275 13.246745 -0.740104 1.448689
15.30076 10.50451 12.58060 -0.213398 0.846675 4.588065
12.78573 8.35660 16.47365 0.799601 0.602666 -0.007875
11.62395 12.89887 0.35511 0.227198 0.190397 0.530285
3.27513 5.43543 2.15153 0.602600 0.186307 -0.690292
1.69959 12.45683 2.11459 1.569201 -0.618876 -0.245639
4.61901 2.40889 16.83414 0.011573 -0.199001 -0.055206
2.22214 5.59029 3.49848 -0.468095 0.273032 0.658335
0.25936 11.66146 1.10736 0.192318 -1.205846 -1.308894
5.57336 3.01537 15.46175 0.169001 0.317302 -0.270907
6.09653 8.98267 4.66122 0.605099 0.275070 -0.683759
2.27547 10.10026 0.17989 -0.255239 0.860660 -0.087618
15.01727 7.46770 8.52143 0.563576 0.045454 -0.931006
2.43970 8.88495 7.40660 0.889303 -0.107558 0.063203
2.02391 10.46979 9.57437 0.204939 1.020582 -0.625493
3.98373 12.97099 9.13566 0.860746 -1.526963 -0.659895
6.92627 12.00155 2.87696 -0.429950 -0.403033 0.048727
7.27676 12.54124 1.34715 1.163547 2.642430 0.531402
8.51164 13.23535 4.53454 -0.320255 -0.034928 0.333563
6.98685 15.69880 15.68583 -0.366044 -0.792708 -0.438494
14.43759 12.31349 2.95610 -1.287412 -0.130542 0.692269
5.89383 10.04113 8.65420 0.879050 -0.137447 0.037404
6.87998 13.93436 13.15639 0.291940 0.780941 0.344478
11.94617 13.48802 3.05075 0.644409 -0.457181 -0.033923
10.64737 1.03754 8.43131 -0.030301 -0.117381 0.923661
0.33862 5.84330 12.43128 -0.551583 0.402383 -0.235763
13.53485 5.52493 5.11627 3.750341 -2.480199 1.981639
16.00534 10.26045 11.50339 0.670155 -0.635310 -0.083648
11.49564 8.10685 16.36127 -1.000185 -0.696111 0.584669
11.73211 11.56491 0.27864 0.395026 -0.345574 -0.751665
6.97174 4.06307 6.73126 -2.004893 0.327358 -0.725157
6.04639 3.78680 8.24493 1.011311 2.296038 0.809310
5.55057 3.10259 6.66330 -0.022554 1.999667 -2.528166
16.97158 11.45799 12.73762 -0.288441 1.079100 1.216746
1.38884 12.07373 11.97384 0.431346 0.323295 -0.084434
0.07407 11.41912 11.01056 -0.246855 0.426248 -0.795468
5.73721 13.51335 15.74936 -1.013290 0.281430 0.051398
4.30407 14.59995 16.02753 -0.068963 -0.227720 -0.141108
4.61110 13.21293 0.10623 -0.077356 0.072451 -0.034259
1.48343 14.58974 9.19206 -2.521322 1.284577 0.523768
2.51652 16.00830 8.83645 -0.009837 0.208863 0.052138
2.98383 14.88699 10.14677 0.136780 1.935795 2.020245
7.85569 10.28060 4.27200 -0.254186 -1.171354 1.297811
8.47993 11.47207 5.34329 -1.257260 -0.523408 1.145640
9.16602 11.39215 3.74891 -0.380292 -1.633269 -0.066601
9.56628 2.39555 3.75415 -0.059856 -0.821181 -0.991797
8.81441 1.85675 2.21343 0.723743 0.029406 0.678608
8.41484 3.45993 2.99050 0.789804 0.096781 0.060829
6.93172 15.50750 7.13452 -1.466374 0.687783 1.461042
7.35046 14.07853 5.84243 -0.469786 -0.672597 0.047349
6.96001 15.45442 5.74505 -0.355839 0.384090 -0.462249
12.61489 1.13152 2.11660 -0.263055 -0.058535 -0.305407
10.93244 1.29821 1.52324 -0.954784 0.324936 0.355561
11.90024 16.89871 1.02373 -0.089057 -0.193455 -0.144237
13.04069 6.08269 3.98477 -3.656085 -0.177189 -2.255210
12.91412 6.75066 5.70572 -3.352312 0.713938 1.643928
11.47073 6.69256 4.67213 -0.928699 -0.584673 0.190631
14.08100 8.28513 9.96179 0.758810 0.218779 -0.659251
12.92493 7.42977 10.97605 -0.482497 -0.470429 -0.386589
14.24933 6.55769 10.20816 0.644157 -0.693427 0.339729
13.41886 10.09471 12.40750 -1.088127 -0.513119 -1.263168
13.80187 8.55399 11.61942 0.253909 -0.345387 0.982051
14.51943 9.99529 10.99839 -0.473828 0.138634 -1.741670
2.25222 4.20976 14.45932 -0.520362 -0.285352 0.377340
2.89667 3.58332 16.01428 0.105789 -0.062693 0.065648
1.26041 3.17660 15.51270 -0.890456 -0.180575 -0.178210
1.36299 7.62336 10.55436 -0.316477 -0.143994 0.218566
16.74060 8.36233 10.69093 -0.268854 -0.151603 0.022726
1.01545 9.07863 9.66064 -0.396409 -0.785738 0.513225
7.87191 5.14121 6.51896 -0.471625 -1.684127 -3.478855
7.70564 4.28338 8.14807 -0.398338 -2.888807 0.922739
9.41550 4.55774 7.40767 1.891116 -3.241762 -1.479779
5.66688 11.04528 16.41564 -0.122144 -2.326254 -0.496978
7.35612 10.34952 16.45276 0.238591 -1.671326 -0.648091
5.96122 9.31472 16.04623 -0.249027 -0.605839 -0.476509
8.72466 15.97092 1.80751 -0.031561 -0.257656 -0.448460
8.66433 0.01435 3.21210 0.278223 -0.160121 -0.988707
8.22978 15.31035 3.37491 0.464522 -0.446299 -0.217181
9.01910 16.92186 4.69378 0.590116 -0.270232 0.692298
7.41806 16.14595 4.49685 0.102391 0.616324 0.694894
7.82057 0.05686 5.97397 0.118678 0.243960 0.437257
4.82875 6.31818 9.81599 0.058613 -0.404231 0.417439
4.46094 7.89882 9.14000 -0.338196 -0.126017 0.138112
3.67597 7.35065 10.68075 0.069224 0.146431 0.023811
1.42607 2.09066 11.66314 0.355336 0.121644 -0.110930
1.59888 3.37240 12.84709 0.249702 -0.449972 -0.707734
0.27291 3.44465 11.62181 0.153760 -0.580126 -0.624810
6.56256 6.89914 14.03428 0.681965 -0.018201 -0.477552
7.42807 7.54277 12.53316 0.863089 -0.692292 0.624645
7.42745 5.85145 12.89225 0.151438 -1.200632 -0.314889
-----------------------------------------------------------------------------------
total drift: 0.037768 0.022474 -0.054313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.2708349345 eV
energy without entropy= -1801.2210651831 energy(sigma->0) = -1801.25424502
d Force = 0.4630391E-01[ 0.463E-01, 0.464E-01] d Energy = 0.4631028E-01-0.637E-05
d Force =-0.2594974E-01[-0.261E-01,-0.258E-01] d Ewald =-0.2594976E-01 0.275E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.44E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 133 -------------------------------------------
--------------------------------------------
Iteration 133( 1) number of electron 1312.0000242 magnetization
--------------------------------------------
Iteration 133( 2) number of electron 1312.0000242 magnetization
--------------------------------------------
Iteration 133( 3) number of electron 1312.0000242 magnetization
--------------------------------------------
Iteration 133( 4) number of electron 1312.0000242 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.6691147 -505.1659861 -541.1668993 -5.4528237 -3.8041061 38.3629725
in kB -173.0563862 -164.7395666 -176.4798164 -1.7782191 -1.2405562 12.5105404
external PRESSURE = -171.4252564 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.38 kB
total pressure = -168.05 kB
Total+kin. -169.597 -161.273 -173.279 -2.120 -0.962 12.547
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12447 1.34008 16.78524 0.181486 -0.660343 0.029814
4.13685 1.63323 6.54905 -2.214192 -0.918032 -1.426047
1.37850 3.74727 1.97389 -1.192037 -0.291219 -0.711556
4.15811 4.05777 4.13596 0.879272 0.479851 1.277080
1.77548 1.76790 8.61748 -0.016908 0.952128 0.074140
4.08928 1.03160 14.66375 -0.949491 -0.753406 -1.346489
2.40371 4.12950 10.64670 0.748115 0.914913 -1.610060
4.57784 3.98448 13.03284 0.281873 -0.070670 -0.426490
1.39653 5.47961 16.38706 -1.164234 1.100750 0.724333
4.99648 5.44490 6.84349 -2.476240 1.401042 -1.080976
0.97894 10.59830 2.66089 -0.652615 -0.129696 2.223178
3.99488 10.73394 3.83857 -1.148625 1.018951 -1.800129
2.63139 6.34802 8.69351 0.754742 -2.370154 -0.131888
3.99878 6.59667 15.27486 -0.760878 0.350682 0.520925
1.39825 9.61878 12.04448 1.153384 -0.671434 1.730959
4.21306 9.19320 13.34030 -0.233022 0.331912 -0.604921
1.24239 13.26329 0.27378 -0.175948 1.172839 -0.985764
4.00979 13.25876 5.88265 -1.371709 -0.482759 -0.225408
1.52612 15.85454 2.12559 -0.319796 0.227827 -0.116231
4.10272 16.17382 4.30066 -0.331246 0.059455 -0.381077
1.48844 12.63325 7.77513 -0.660977 -0.302891 -3.288373
3.63224 12.44719 15.00143 -1.546433 -0.809457 -1.366273
1.20568 16.34064 10.87235 -2.745634 2.462265 2.566063
3.83465 15.29594 12.83403 -0.667065 -0.115049 0.257955
6.87772 1.21249 16.74718 0.840630 -0.851373 0.194548
8.16563 2.78595 6.40637 1.728962 -4.901778 -1.539133
7.01197 3.81180 2.00390 -0.690015 0.354385 -1.048634
10.05777 4.15639 4.24725 0.572670 -0.113193 -0.420350
6.64918 1.48724 8.77414 0.983619 -1.214138 1.359252
9.64285 1.55999 14.56462 0.080970 0.125638 -0.395151
7.18981 3.98505 11.03428 0.124640 -0.621758 0.461935
9.97797 4.17274 12.52866 0.305351 0.338342 0.184453
6.73055 6.66270 0.02248 0.720469 -0.254962 0.594545
9.77656 6.67437 6.79559 1.897557 2.919448 -0.258176
6.05824 9.64974 1.45640 -2.213590 -1.589211 0.383674
10.02189 9.58429 5.20821 0.980566 -0.442440 0.518533
7.09499 6.38545 8.92672 -1.885483 1.601763 1.430062
8.98889 7.03095 14.35645 2.014641 -0.051005 0.728439
6.78094 9.00733 11.19287 2.184502 0.098809 0.598926
9.74039 10.00047 12.45543 0.149419 -0.302053 -0.554251
8.04828 13.04891 15.66790 2.388345 0.972630 -0.786824
10.01612 12.21584 6.76403 0.467746 -0.227156 2.896844
6.37837 16.55790 2.34531 -1.593027 0.384540 -1.305304
7.28094 1.58585 4.11689 -1.989062 0.033812 0.058191
7.09514 13.61416 7.76537 0.346519 -1.832612 1.850952
10.46468 13.17148 13.93960 0.120617 -0.220967 0.228023
6.57823 15.69455 10.38936 0.715704 -0.884997 -0.506698
9.59376 15.92052 12.30658 0.411457 -0.351031 0.006118
12.48514 1.94908 16.78210 0.826046 1.015207 -1.360165
16.02492 1.43818 6.61707 0.299908 -0.084748 0.290804
12.97262 4.36992 2.17198 -0.667785 -0.473574 -1.636419
15.86351 3.83970 4.27336 1.265548 -0.261143 0.297772
13.43861 1.47156 8.95050 1.389936 0.183007 2.367457
15.24573 1.38171 14.76082 -0.690594 -0.555644 0.054045
12.79694 4.42349 10.67417 -0.636345 0.448753 -0.242207
14.98645 4.45755 13.25780 -2.395105 0.698486 0.205330
13.58936 7.26165 1.11540 0.671771 -0.907424 1.189395
15.95565 6.64912 5.90732 4.230585 0.598606 0.231818
12.95622 8.57847 4.05811 0.102471 4.233121 -2.342831
15.87447 9.80301 4.92830 0.633629 -0.332429 -0.957586
12.47026 7.05446 8.59771 -4.049961 2.336452 2.426310
15.51140 6.68306 15.65287 -0.390529 -0.352597 0.182922
12.18861 9.87524 10.27011 -2.334930 0.363350 -2.888680
16.31337 9.70923 14.27028 2.212291 -1.324674 2.304703
13.00927 13.74229 15.99153 1.319596 0.148062 -1.253274
15.55926 12.87049 6.47642 0.197229 0.622045 -0.058427
14.10087 14.92501 1.84176 0.305606 0.837583 -0.612187
16.05217 15.64052 4.31610 0.046673 -0.262537 -1.090225
12.71345 12.95819 8.67308 -0.722928 0.015622 0.390843
15.96090 12.85862 15.13225 0.236491 -0.357860 0.242055
12.74278 15.72401 10.85428 0.380816 0.535921 0.240352
15.55646 15.38905 12.82160 0.339461 -0.078874 -0.995453
0.33747 16.97275 1.02473 3.875130 0.438050 -0.146751
3.19440 3.00030 5.51104 3.793551 -1.109785 -0.590530
2.26233 2.50865 0.79734 -4.045454 -0.380467 0.845232
4.97395 5.57862 4.98551 -1.464374 -2.689729 1.986358
5.56323 2.98315 3.19519 -1.217139 7.123835 -0.489206
2.81756 0.57669 7.54395 0.195482 4.126397 0.344194
0.40362 2.59825 7.47534 0.048021 -3.893502 0.561911
0.91852 1.10207 10.22132 2.059321 -2.504388 -2.773987
3.98523 2.09294 12.97861 1.333206 1.947329 3.162891
3.04268 3.05510 9.23607 -3.840320 -0.946951 1.401154
4.06596 4.68730 14.77905 3.076770 3.333670 -3.352057
6.49508 4.10844 12.84481 -2.870366 -0.744187 -3.223968
3.80623 4.98179 11.62681 -0.747362 -3.926941 1.409343
2.18924 0.49727 15.28686 1.356465 2.517766 1.927698
16.53950 2.37320 15.99105 0.198186 -3.978347 -0.838889
0.42208 4.96783 0.90903 3.888751 -1.196604 -0.702487
4.81937 12.47086 4.30348 -3.012267 -1.143890 2.259801
4.24798 10.17255 1.98909 3.646166 0.764775 2.685982
2.09148 10.81445 4.20829 1.892253 -0.926148 -3.839473
3.25098 5.10883 7.45272 2.528380 3.284707 0.845352
1.46370 5.48656 9.85666 3.726544 -1.048283 -0.728047
3.09997 7.77995 14.06632 4.667845 0.002355 1.158212
4.72217 10.71208 14.65545 -3.485111 -0.048493 -2.348015
5.83850 8.26535 12.69702 -3.331341 4.730726 -1.931708
3.28451 9.88954 11.90731 -1.493751 -2.123834 3.577140
2.91007 6.55181 16.80098 -0.198633 -1.684201 -3.825595
0.31308 6.41680 15.16219 -1.779330 -0.541468 4.518105
3.33807 15.05742 5.60968 3.120613 -1.124154 -2.317671
2.44970 14.65018 0.89835 -3.916472 -0.202068 1.289244
5.13998 0.53831 5.29144 -4.357290 -0.986706 1.273499
5.27971 15.28006 3.15130 -0.463088 3.833713 1.076987
2.75388 0.01503 3.15563 0.374996 -3.854924 0.289974
2.36121 12.28252 6.13245 1.992771 2.990212 2.774404
16.84062 13.64788 7.62878 1.045677 -3.315169 -1.836309
3.09615 13.44997 13.37570 2.176382 1.414424 1.663145
4.92244 16.28042 14.17647 -3.733009 1.309190 -1.784336
4.86114 14.87219 11.14156 0.976917 2.174868 1.774081
2.21447 16.42363 12.54030 1.353728 -2.321637 -2.554936
2.05631 11.95403 16.04172 2.218059 3.627281 0.391723
16.70456 14.03909 16.42640 1.608102 -3.933558 -1.224727
6.17189 16.63156 0.52105 1.175473 3.157718 1.981024
9.56409 2.59746 5.26168 -0.730573 2.926440 4.277977
7.90413 2.31303 1.09542 -5.076787 0.392670 -4.232911
10.90997 5.49879 5.57867 -3.842839 -0.984586 0.428401
11.54408 3.33343 3.09647 0.817312 3.599286 0.250382
8.43364 4.95502 3.12284 0.248549 0.153051 0.283796
8.18457 1.43481 7.69309 -3.167767 2.423761 0.068668
5.29567 2.54542 7.90870 -2.080476 -10.090075 3.012186
5.98351 16.76448 8.90962 2.383886 1.346047 2.503665
8.83082 2.86977 13.42788 4.036301 -0.030050 0.457323
7.18022 2.09308 10.55985 -1.158421 2.859868 -2.608211
10.41324 5.75021 13.71934 -2.981439 -0.748528 -1.080349
11.67168 3.31817 11.87507 -1.214897 3.758752 -0.895073
8.97381 4.70717 11.01810 -2.117205 -2.592387 2.875339
8.15584 0.52129 15.38288 0.559187 3.914413 0.878214
6.13647 4.84083 0.50541 2.489211 2.212408 1.328585
8.95672 7.96460 5.66847 3.765602 0.318206 1.379798
6.46211 7.75722 1.65137 -0.217686 1.209563 -3.387110
10.80248 10.47222 6.67274 -2.670671 1.665351 -2.188501
11.26641 9.37705 3.68955 1.124858 -1.127362 3.842045
8.47982 5.58496 7.81764 1.645319 14.668971 7.427185
5.79209 7.00735 7.72097 1.611675 -3.608223 0.048213
6.14225 4.99884 9.87057 4.232162 -0.072178 1.195089
9.69447 8.95020 14.21015 -0.926092 -1.382551 -2.563692
7.89416 7.69952 10.21387 -3.540828 -0.189037 -0.679266
10.89091 11.70090 12.64704 -2.831335 -0.306775 2.347910
10.59878 9.00832 11.05276 0.990956 3.907115 1.720576
7.91863 10.46337 11.86102 1.479639 -3.939649 -0.074872
8.62904 6.65568 16.33898 -2.951142 0.828096 -1.845091
5.69603 7.35894 15.60726 -2.103955 -3.071407 2.250251
6.71227 2.66758 5.42907 4.231636 -2.633509 -1.773797
5.95725 1.15219 3.00926 3.019072 -6.266194 -0.721992
8.21790 12.02220 7.51938 1.082558 3.287054 -0.784995
5.12465 13.11505 7.61275 1.558736 0.596638 -2.603863
9.08544 14.33093 13.26522 4.321114 1.377806 -1.143347
7.57188 14.23360 9.61202 -3.138630 1.674442 -1.725504
10.64578 0.23975 13.46064 -4.029876 0.179017 0.020977
10.75593 15.37306 10.79596 1.585174 1.731293 3.084118
7.80032 16.73258 11.66720 0.789401 -3.540500 -1.251840
9.77029 12.43210 15.46831 -2.036843 2.115423 -3.006748
14.91561 2.59315 5.48850 3.790296 0.315458 -0.261758
13.57615 3.43828 0.49572 -3.135270 -0.801449 1.857808
16.95289 5.10895 5.28558 -3.632413 -0.008299 -0.962326
0.10877 2.79466 3.14126 -0.211577 3.905009 -0.036906
14.55288 4.95954 3.27814 -0.708887 -3.997263 -1.031957
14.97010 0.54188 8.06704 -0.806378 3.732043 -1.415063
13.04242 0.66208 10.66361 0.508061 -2.356644 -2.965114
14.62199 2.52324 13.26841 2.060462 1.710732 2.937192
13.77521 3.38897 9.23437 -2.166716 -1.824383 2.383456
14.32854 5.37097 14.80754 3.281375 0.845904 -1.168621
14.17230 5.35294 11.70613 -1.140651 -4.231392 1.346814
13.59638 0.74176 15.68653 1.444285 3.908413 0.042177
10.82639 2.62624 15.86222 0.699445 -3.223844 -1.180602
12.24266 6.00374 1.66406 4.156728 -0.875788 0.503546
16.88436 8.34173 5.74037 -4.023403 0.347936 -1.709766
14.02339 8.52254 2.48249 -3.245126 -2.546649 0.597311
16.58432 11.57415 5.45166 -3.706146 -0.992695 1.453840
16.25650 9.74153 3.09207 2.538298 1.879250 3.247017
13.95838 9.60597 5.33398 1.520785 -1.433425 -3.234981
10.73261 7.61663 8.16444 -0.462524 -3.543644 -3.676200
11.62433 5.77433 9.82058 3.129138 -2.672753 -0.013338
15.02417 8.54125 15.24395 4.068524 -1.125440 -1.506138
12.60515 9.01830 8.58963 -0.819875 0.872452 3.132301
16.92496 11.19920 15.34033 -3.829592 0.304754 -2.413178
0.84549 8.80238 13.65443 -2.193534 3.270939 -1.350454
15.20938 6.41641 0.51818 -2.716860 2.503246 -2.252295
14.83914 14.34045 5.32046 3.528428 -0.581498 0.610976
13.96609 15.20208 16.92259 -1.512518 -2.743366 1.267852
16.95555 0.05582 5.49098 -3.507673 0.029133 0.082021
0.48618 14.74151 3.40630 -0.415556 4.094423 -0.512241
15.00078 16.35721 2.83858 0.293585 -3.453999 1.013626
14.04499 11.93474 7.52369 0.572413 3.669358 0.094076
11.17292 13.54885 7.62057 0.734787 -3.936644 0.235943
11.95373 11.85644 10.15201 2.137057 -1.219287 -3.102448
16.20279 13.57989 13.32931 -1.782251 2.194318 2.827944
13.63285 14.61659 9.42153 -3.523377 -1.051806 1.193202
16.27079 16.78638 14.08495 -3.387418 0.453915 -0.991999
16.34830 15.64924 11.05646 1.873511 0.681410 3.577587
13.54018 15.32175 12.63936 2.477183 0.941392 -3.208940
14.17130 12.39073 15.48171 1.826554 3.638417 -0.013812
12.03023 14.28429 14.40023 -1.320475 -3.098393 2.016199
2.78029 4.86737 2.92209 -0.224206 -2.623040 0.349419
0.65081 12.32817 1.86325 0.535389 0.671050 -0.194612
5.25562 2.11764 15.97956 0.289511 -2.300314 -0.220717
6.02090 3.95551 7.17117 -2.933191 5.113778 -0.403970
0.60970 11.31141 11.92912 4.037958 0.225762 -0.750435
4.67230 13.55965 16.06438 -0.000479 -0.058706 0.120100
2.13614 15.33819 9.62231 -1.560358 5.230037 1.187362
8.74846 10.79747 4.57960 0.855907 -3.710391 0.879376
8.65374 2.41533 3.14668 -0.647959 -3.112249 -0.225278
7.56194 14.93198 6.49932 1.760585 -2.192021 0.680709
11.91172 0.96129 1.27478 1.381830 -0.054964 -0.580414
12.55808 6.83294 4.66034 -8.257289 5.082022 -2.851438
13.56273 7.36779 10.09541 0.717136 -1.151341 -0.649286
13.63906 9.58192 11.43051 -3.492098 1.082312 0.548666
2.01884 3.93458 15.49340 -0.716244 1.102572 0.220057
0.80776 8.56629 10.60820 0.916796 -0.153143 1.133544
8.30225 4.36683 7.21999 3.102679 -2.914508 -1.170751
6.30861 10.13825 16.65708 -2.668137 -3.359605 -1.211806
8.18222 16.18040 2.73201 -0.197522 -1.152867 -3.235790
7.96868 16.99920 4.90710 -1.195526 2.127988 1.768439
4.06034 7.05510 9.69810 -1.850183 -0.101131 -0.245785
1.30449 3.16747 11.80206 2.094361 -1.076471 -0.696312
7.42072 6.80314 13.34865 1.804087 0.423267 1.291957
4.86786 9.23888 5.08063 -1.503557 -0.136906 1.080331
2.03162 9.37030 1.27325 -1.702423 -1.636564 0.506245
15.50806 6.31270 7.96795 0.223696 -0.690792 0.504540
1.59239 7.89381 7.67005 -0.895884 -1.235649 -0.303698
1.01858 10.76869 8.69592 -0.573814 0.823184 -0.762964
2.84492 13.68789 9.03140 2.935266 -6.700835 -3.048463
7.43320 10.75372 2.64653 -1.710873 -1.348106 -2.866642
7.04488 11.96928 0.19028 2.403599 5.122689 1.960987
9.76796 12.84056 4.73517 4.313068 5.896813 0.703608
8.09486 15.12741 16.16764 1.393172 -0.939458 0.590822
15.14211 13.10799 2.18978 0.715814 0.671221 -1.058141
5.32934 9.80823 9.85161 -0.248446 1.046755 0.680232
7.01070 12.79138 13.81946 -0.784633 -2.131276 -0.235994
12.11869 14.73095 2.60862 -0.615060 2.206183 0.766989
11.72538 1.30509 7.69625 0.761080 0.104264 -1.268776
0.10062 4.74540 13.15778 -3.088607 1.612227 1.705891
14.17800 6.67747 4.84277 13.235680 -0.740516 1.449325
15.30081 10.50452 12.58063 -0.218776 0.849204 4.587810
12.78575 8.35656 16.47366 0.802121 0.603409 -0.007350
11.62399 12.89889 0.35510 0.227925 0.189892 0.529359
3.27487 5.43560 2.15152 0.603637 0.186053 -0.690719
1.69980 12.45677 2.11445 1.568777 -0.619441 -0.245729
4.61901 2.40877 16.83432 0.013483 -0.199545 -0.058377
2.22207 5.59019 3.49841 -0.468647 0.273149 0.659541
0.25987 11.66117 1.10731 0.193286 -1.204432 -1.308076
5.57328 3.01532 15.46171 0.169033 0.317803 -0.270701
6.09643 8.98267 4.66106 0.608075 0.274476 -0.684862
2.27526 10.10042 0.18000 -0.255159 0.859915 -0.087342
15.01734 7.46796 8.52152 0.565233 0.040423 -0.933065
2.43976 8.88488 7.40665 0.889497 -0.107070 0.063133
2.02424 10.46996 9.57434 0.200807 1.020779 -0.628319
3.98387 12.97073 9.13547 0.860629 -1.521946 -0.657543
6.92622 12.00180 2.87685 -0.428064 -0.406961 0.047949
7.27676 12.54140 1.34695 1.163713 2.642995 0.533586
8.51169 13.23531 4.53451 -0.321430 -0.034655 0.333733
6.98671 15.69852 15.68580 -0.366407 -0.791989 -0.438458
14.43777 12.31349 2.95592 -1.289992 -0.133345 0.695232
5.89377 10.04116 8.65415 0.878236 -0.137658 0.038853
6.87962 13.93413 13.15629 0.291690 0.782930 0.343788
11.94623 13.48805 3.05067 0.644328 -0.458086 -0.034180
10.64743 1.03722 8.43124 -0.030512 -0.117682 0.923943
0.33829 5.84339 12.43125 -0.551715 0.401459 -0.234773
13.53517 5.52479 5.11658 3.747518 -2.473197 1.979375
16.00538 10.26051 11.50363 0.672756 -0.636845 -0.088977
11.49583 8.10657 16.36115 -1.003584 -0.696862 0.584456
11.73235 11.56493 0.27848 0.394501 -0.345618 -0.752054
6.97152 4.06300 6.73097 -1.999227 0.329099 -0.725227
6.04609 3.78714 8.24492 1.010485 2.293738 0.807329
5.55059 3.10286 6.66295 -0.023205 2.000869 -2.522925
16.97215 11.45822 12.73759 -0.297519 1.080199 1.227375
1.38900 12.07371 11.97372 0.431515 0.322711 -0.084655
0.07404 11.41933 11.01076 -0.248534 0.426294 -0.798725
5.73733 13.51343 15.74937 -1.017208 0.281822 0.051910
4.30390 14.60004 16.02779 -0.067475 -0.231498 -0.141606
4.61112 13.21277 0.10616 -0.077350 0.072845 -0.035694
1.48335 14.58993 9.19205 -2.522389 1.280742 0.521388
2.51663 16.00853 8.83653 -0.011114 0.206730 0.053517
2.98387 14.88744 10.14719 0.139112 1.929942 2.017315
7.85567 10.28063 4.27227 -0.256220 -1.172711 1.294983
8.47989 11.47185 5.34308 -1.258570 -0.516140 1.153509
9.16607 11.39221 3.74899 -0.380708 -1.634554 -0.066515
9.56631 2.39539 3.75419 -0.060555 -0.822346 -0.991741
8.81447 1.85646 2.21339 0.723084 0.032209 0.680371
8.41526 3.46005 2.99084 0.786566 0.096496 0.057466
6.93175 15.50739 7.13444 -1.468056 0.689318 1.462871
7.35047 14.07825 5.84252 -0.469122 -0.669524 0.048896
6.95992 15.45443 5.74494 -0.353404 0.381268 -0.459451
12.61510 1.13150 2.11662 -0.266100 -0.058995 -0.308609
10.93263 1.29839 1.52302 -0.959394 0.326211 0.357497
11.90024 16.89869 1.02368 -0.089207 -0.191948 -0.143664
13.04046 6.08246 3.98450 -3.654257 -0.172522 -2.247390
12.91371 6.75093 5.70595 -3.350152 0.713014 1.635832
11.47049 6.69252 4.67229 -0.925816 -0.583623 0.188538
14.08093 8.28493 9.96183 0.762338 0.224907 -0.659337
12.92477 7.42976 10.97601 -0.481232 -0.469570 -0.386827
14.24913 6.55766 10.20830 0.646879 -0.696025 0.339829
13.41858 10.09477 12.40760 -1.085560 -0.513875 -1.265782
13.80213 8.55425 11.61961 0.254059 -0.353841 0.982302
14.51919 9.99528 10.99836 -0.467051 0.142375 -1.743765
2.25211 4.20991 14.45928 -0.519494 -0.285723 0.377176
2.89655 3.58344 16.01436 0.108291 -0.063754 0.065812
1.26046 3.17664 15.51264 -0.892392 -0.182668 -0.178242
1.36308 7.62341 10.55399 -0.317566 -0.142985 0.220592
16.74055 8.36219 10.69082 -0.268287 -0.151413 0.022789
1.01551 9.07849 9.66061 -0.396988 -0.783946 0.513500
7.87165 5.14105 6.51844 -0.465655 -1.686603 -3.468789
7.70548 4.28270 8.14810 -0.391761 -2.881896 0.917618
9.41614 4.55749 7.40737 1.876857 -3.237623 -1.479238
5.66646 11.04517 16.41537 -0.116090 -2.329380 -0.494137
7.35611 10.34938 16.45251 0.238517 -1.670254 -0.647822
5.96108 9.31451 16.04648 -0.248666 -0.606162 -0.477340
8.72472 15.97098 1.80751 -0.032567 -0.257848 -0.447948
8.66454 0.01424 3.21194 0.278677 -0.156980 -0.985379
8.22976 15.31041 3.37481 0.464601 -0.447471 -0.216059
9.01903 16.92179 4.69405 0.592661 -0.271038 0.690470
7.41789 16.14596 4.49684 0.103290 0.616563 0.694938
7.82044 0.05685 5.97395 0.118034 0.243872 0.440195
4.82872 6.31826 9.81604 0.061500 -0.407440 0.417865
4.46090 7.89861 9.13976 -0.338015 -0.124896 0.139399
3.67588 7.35054 10.68081 0.070197 0.147174 0.022570
1.42604 2.09063 11.66330 0.355733 0.123648 -0.112407
1.59928 3.37213 12.84708 0.246579 -0.448123 -0.710361
0.27309 3.44476 11.62176 0.154208 -0.580190 -0.623580
6.56260 6.89917 14.03452 0.682506 -0.017411 -0.480390
7.42849 7.54245 12.53286 0.860553 -0.691765 0.626659
7.42737 5.85158 12.89235 0.151252 -1.208928 -0.317458
-----------------------------------------------------------------------------------
total drift: 0.038642 0.025796 -0.058852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.3174069978 eV
energy without entropy= -1801.2680295264 energy(sigma->0) = -1801.30094784
d Force = 0.4662364E-01[ 0.466E-01, 0.467E-01] d Energy = 0.4657206E-01 0.516E-04
d Force =-0.2544708E-01[-0.256E-01,-0.253E-01] d Ewald =-0.2544733E-01 0.246E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.44E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 134 -------------------------------------------
--------------------------------------------
Iteration 134( 1) number of electron 1312.0000242 magnetization
--------------------------------------------
Iteration 134( 2) number of electron 1312.0000242 magnetization
--------------------------------------------
Iteration 134( 3) number of electron 1312.0000242 magnetization
--------------------------------------------
Iteration 134( 4) number of electron 1312.0000242 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.7274755 -505.2130887 -541.2110405 -5.4561560 -3.8257438 38.2972187
in kB -173.0754182 -164.7549273 -176.4942113 -1.7793058 -1.2476124 12.4890974
external PRESSURE = -171.4415189 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.39 kB
total pressure = -168.06 kB
Total+kin. -169.607 -161.275 -173.286 -2.124 -0.968 12.527
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12448 1.34001 16.78525 0.180825 -0.659874 0.029953
4.13682 1.63323 6.54907 -2.212485 -0.916697 -1.424856
1.37846 3.74724 1.97388 -1.190963 -0.290973 -0.710597
4.15809 4.05777 4.13592 0.880036 0.480709 1.277850
1.77548 1.76791 8.61753 -0.017111 0.952371 0.073581
4.08923 1.03159 14.66376 -0.948757 -0.752997 -1.346565
2.40371 4.12945 10.64670 0.749374 0.917318 -1.611762
4.57777 3.98449 13.03279 0.282490 -0.069985 -0.426235
1.39654 5.47960 16.38710 -1.163600 1.100032 0.723157
4.99650 5.44487 6.84345 -2.478184 1.403764 -1.081365
0.97893 10.59832 2.66089 -0.652874 -0.128617 2.223982
3.99490 10.73396 3.83857 -1.149807 1.018278 -1.800366
2.63142 6.34807 8.69352 0.754933 -2.371822 -0.131533
3.99879 6.59670 15.27485 -0.761699 0.349415 0.519751
1.39819 9.61875 12.04445 1.155271 -0.671471 1.731520
4.21307 9.19317 13.34033 -0.232802 0.332242 -0.606883
1.24236 13.26328 0.27376 -0.178033 1.173846 -0.987041
4.00982 13.25875 5.88262 -1.372293 -0.482720 -0.224764
1.52608 15.85454 2.12556 -0.321207 0.226314 -0.114652
4.10265 16.17380 4.30065 -0.330911 0.060156 -0.381681
1.48846 12.63325 7.77508 -0.663323 -0.302259 -3.287521
3.63229 12.44722 15.00143 -1.547074 -0.810989 -1.367201
1.20570 16.34064 10.87235 -2.747684 2.463124 2.567706
3.83459 15.29599 12.83406 -0.666273 -0.116019 0.257878
6.87766 1.21250 16.74719 0.841377 -0.852139 0.193976
8.16563 2.78592 6.40632 1.729470 -4.900253 -1.536948
7.01197 3.81177 2.00387 -0.688397 0.352398 -1.047361
10.05773 4.15639 4.24723 0.573912 -0.113896 -0.419049
6.64913 1.48723 8.77418 0.983401 -1.212186 1.357628
9.64282 1.56003 14.56462 0.081697 0.125187 -0.394152
7.18981 3.98506 11.03429 0.124224 -0.621704 0.462079
9.97801 4.17274 12.52865 0.304581 0.338445 0.184691
6.73056 6.66270 0.02248 0.719816 -0.255338 0.594244
9.77655 6.67441 6.79559 1.895510 2.915921 -0.256021
6.05821 9.64973 1.45643 -2.213957 -1.588360 0.382429
10.02188 9.58429 5.20827 0.982327 -0.443482 0.518503
7.09499 6.38546 8.92679 -1.884826 1.600337 1.428172
8.98885 7.03094 14.35648 2.015595 -0.049873 0.727001
6.78094 9.00732 11.19286 2.183364 0.100201 0.599513
9.74042 10.00043 12.45538 0.149583 -0.299016 -0.553548
8.04829 13.04891 15.66794 2.394420 0.972581 -0.791250
10.01612 12.21586 6.76413 0.466809 -0.226365 2.894950
6.37835 16.55790 2.34531 -1.590552 0.385055 -1.305563
7.28096 1.58587 4.11690 -1.988131 0.031480 0.057645
7.09512 13.61409 7.76539 0.346382 -1.832390 1.850977
10.46471 13.17153 13.93954 0.124801 -0.220411 0.233488
6.57826 15.69459 10.38936 0.715850 -0.885163 -0.505051
9.59373 15.92049 12.30661 0.411832 -0.353159 0.008486
12.48514 1.94908 16.78207 0.825341 1.011889 -1.357779
16.02495 1.43816 6.61705 0.300195 -0.086515 0.289679
12.97259 4.36990 2.17195 -0.667432 -0.475039 -1.636754
15.86351 3.83969 4.27338 1.267448 -0.259268 0.300674
13.43864 1.47154 8.95047 1.388933 0.182785 2.366410
15.24573 1.38170 14.76078 -0.692265 -0.556545 0.054933
12.79694 4.42354 10.67417 -0.637093 0.448692 -0.243168
14.98643 4.45753 13.25781 -2.394736 0.697953 0.205411
13.58942 7.26167 1.11542 0.671063 -0.906429 1.188743
15.95568 6.64917 5.90735 4.221314 0.591090 0.218044
12.95623 8.57851 4.05817 0.109480 4.218826 -2.335163
15.87452 9.80296 4.92832 0.632553 -0.332112 -0.958111
12.47019 7.05450 8.59770 -4.046626 2.334641 2.423619
15.51142 6.68307 15.65284 -0.390597 -0.352025 0.182802
12.18860 9.87525 10.27009 -2.336886 0.363006 -2.887475
16.31342 9.70922 14.27025 2.212930 -1.324048 2.307058
13.00927 13.74228 15.99151 1.314794 0.146463 -1.245170
15.55926 12.87046 6.47641 0.196533 0.625360 -0.060873
14.10091 14.92500 1.84173 0.295652 0.836194 -0.610810
16.05219 15.64051 4.31614 0.041057 -0.262092 -1.095341
12.71341 12.95820 8.67311 -0.721561 0.015495 0.390073
15.96087 12.85861 15.13223 0.230657 -0.357670 0.245093
12.74280 15.72400 10.85427 0.380540 0.536070 0.241861
15.55646 15.38905 12.82161 0.339421 -0.079886 -0.994597
0.33748 16.97275 1.02477 3.875790 0.438733 -0.147721
3.19445 3.00035 5.51107 3.793089 -1.110361 -0.590529
2.26226 2.50863 0.79729 -4.045224 -0.380937 0.845124
4.97394 5.57854 4.98552 -1.464516 -2.689412 1.985461
5.56316 2.98321 3.19523 -1.214800 7.120416 -0.490550
2.81758 0.57671 7.54394 0.195900 4.126768 0.343662
0.40363 2.59818 7.47541 0.048106 -3.892771 0.561682
0.91848 1.10204 10.22131 2.059408 -2.504260 -2.773240
3.98523 2.09294 12.97863 1.332879 1.947234 3.162967
3.04266 3.05508 9.23609 -3.840172 -0.947192 1.400475
4.06597 4.68741 14.77905 3.076224 3.333348 -3.351396
6.49503 4.10844 12.84478 -2.870112 -0.744221 -3.223995
3.80618 4.98179 11.62686 -0.746825 -3.927219 1.409287
2.18927 0.49725 15.28684 1.356550 2.517759 1.928009
16.53959 2.37319 15.99101 0.198452 -3.978557 -0.838446
0.42212 4.96784 0.90904 3.887889 -1.196650 -0.701994
4.81935 12.47090 4.30353 -3.011914 -1.143693 2.259762
4.24793 10.17260 1.98915 3.646806 0.764827 2.686050
2.09150 10.81446 4.20826 1.892615 -0.926144 -3.838739
3.25097 5.10887 7.45272 2.528709 3.284197 0.845004
1.46372 5.48657 9.85668 3.725778 -1.048525 -0.728150
3.10002 7.77998 14.06630 4.667911 0.002164 1.158865
4.72218 10.71214 14.65549 -3.485669 -0.047907 -2.347676
5.83844 8.26544 12.69694 -3.329284 4.728538 -1.930293
3.28451 9.88956 11.90732 -1.494305 -2.124257 3.577446
2.91006 6.55176 16.80091 -0.198502 -1.683573 -3.824681
0.31310 6.41680 15.16228 -1.779680 -0.541219 4.516985
3.33811 15.05748 5.60967 3.120671 -1.124148 -2.318187
2.44972 14.65010 0.89836 -3.916519 -0.201090 1.289446
5.13993 0.53839 5.29144 -4.357789 -0.986814 1.273686
5.27973 15.28009 3.15126 -0.463879 3.833384 1.077301
2.75390 0.01496 3.15554 0.375400 -3.854400 0.290481
2.36118 12.28254 6.13247 1.993177 2.990010 2.773526
16.84060 13.64783 7.62877 1.045627 -3.315383 -1.836239
3.09615 13.45001 13.37571 2.176237 1.415626 1.662717
4.92244 16.28049 14.17642 -3.734100 1.309008 -1.784285
4.86117 14.87220 11.14163 0.977196 2.175364 1.774063
2.21446 16.42360 12.54025 1.354159 -2.321471 -2.553806
2.05634 11.95402 16.04174 2.218150 3.627050 0.391945
16.70461 14.03905 16.42640 1.610418 -3.933333 -1.224497
6.17191 16.63162 0.52100 1.174918 3.158116 1.981477
9.56404 2.59746 5.26177 -0.730049 2.927870 4.274496
7.90411 2.31305 1.09534 -5.076849 0.394117 -4.230901
10.90994 5.49879 5.57862 -3.846176 -0.990310 0.429719
11.54407 3.33344 3.09645 0.814956 3.600323 0.251568
8.43366 4.95502 3.12287 0.249579 0.155907 0.284635
8.18459 1.43486 7.69317 -3.167996 2.423638 0.068033
5.29568 2.54533 7.90873 -2.076952 -10.086777 3.008370
5.98354 16.76461 8.90959 2.383737 1.344855 2.504394
8.83080 2.86980 13.42793 4.036468 -0.030016 0.456979
7.18020 2.09309 10.55986 -1.158659 2.859634 -2.608668
10.41324 5.75023 13.71934 -2.980990 -0.748982 -1.080370
11.67171 3.31819 11.87507 -1.214901 3.758708 -0.894971
8.97380 4.70712 11.01808 -2.116923 -2.592109 2.875501
8.15588 0.52134 15.38288 0.559006 3.914002 0.878009
6.13649 4.84082 0.50543 2.490194 2.211815 1.329692
8.95666 7.96456 5.66848 3.766343 0.318625 1.379282
6.46212 7.75725 1.65137 -0.216892 1.209303 -3.386892
10.80247 10.47224 6.67268 -2.670287 1.664455 -2.188015
11.26640 9.37705 3.68950 1.123912 -1.128244 3.842598
8.47974 5.58502 7.81770 1.639925 14.650465 7.419324
5.79207 7.00729 7.72099 1.612371 -3.608002 0.048410
6.14220 4.99886 9.87062 4.233036 -0.072158 1.194669
9.69446 8.95017 14.21019 -0.926371 -1.384169 -2.562895
7.89415 7.69955 10.21389 -3.540475 -0.190172 -0.679921
10.89095 11.70090 12.64706 -2.831772 -0.308520 2.345709
10.59876 9.00835 11.05273 0.991789 3.906594 1.719792
7.91861 10.46333 11.86095 1.479819 -3.940261 -0.074947
8.62908 6.65566 16.33894 -2.951079 0.828330 -1.844149
5.69602 7.35890 15.60722 -2.103197 -3.071097 2.251448
6.71233 2.66758 5.42909 4.230886 -2.633920 -1.774423
5.95732 1.15207 3.00920 3.017625 -6.261904 -0.720639
8.21795 12.02213 7.51933 1.082767 3.287051 -0.784263
5.12463 13.11506 7.61273 1.558740 0.596304 -2.603800
9.08546 14.33103 13.26521 4.319677 1.379666 -1.145176
7.57187 14.23357 9.61211 -3.138435 1.674928 -1.725938
10.64577 0.23977 13.46061 -4.030363 0.179469 0.020600
10.75595 15.37301 10.79606 1.585471 1.731690 3.082570
7.80030 16.73254 11.66719 0.788810 -3.540120 -1.252884
9.77023 12.43215 15.46824 -2.039796 2.115330 -3.006694
14.91569 2.59312 5.48849 3.790160 0.316934 -0.261773
13.57612 3.43822 0.49568 -3.134563 -0.798698 1.858526
16.95288 5.10891 5.28560 -3.628133 -0.015075 -0.963058
0.10886 2.79462 3.14133 -0.211900 3.905440 -0.037703
14.55288 4.95944 3.27811 -0.709308 -3.996658 -1.031329
14.97010 0.54184 8.06699 -0.806278 3.732438 -1.414262
13.04241 0.66204 10.66357 0.508193 -2.356647 -2.964663
14.62202 2.52327 13.26852 2.060214 1.710759 2.936385
13.77514 3.38900 9.23431 -2.165842 -1.823920 2.383674
14.32860 5.37097 14.80757 3.280509 0.846016 -1.168557
14.17233 5.35296 11.70612 -1.140924 -4.231481 1.347148
13.59630 0.74186 15.68653 1.446099 3.908730 0.040697
10.82641 2.62621 15.86227 0.698544 -3.222719 -1.181957
12.24265 6.00377 1.66410 4.156016 -0.875405 0.503169
16.88432 8.34168 5.74037 -4.023461 0.350088 -1.709650
14.02334 8.52263 2.48252 -3.244387 -2.547713 0.596294
16.58425 11.57422 5.45166 -3.705738 -0.994270 1.454333
16.25647 9.74155 3.09212 2.538203 1.878063 3.247483
13.95841 9.60590 5.33399 1.519500 -1.430492 -3.234528
10.73257 7.61661 8.16444 -0.464730 -3.542516 -3.675963
11.62435 5.77427 9.82058 3.128790 -2.672748 -0.012360
15.02424 8.54127 15.24396 4.068195 -1.126440 -1.505940
12.60515 9.01831 8.58963 -0.819543 0.871934 3.132097
16.92492 11.19922 15.34034 -3.828321 0.302839 -2.414587
0.84551 8.80238 13.65440 -2.193993 3.270719 -1.350201
15.20932 6.41643 0.51812 -2.716277 2.503068 -2.250750
14.83916 14.34042 5.32046 3.529338 -0.582993 0.613211
13.96607 15.20205 16.92271 -1.509037 -2.741278 1.264706
16.95553 0.05583 5.49098 -3.506084 0.030123 0.083268
0.48618 14.74158 3.40634 -0.412498 4.093966 -0.513017
15.00081 16.35712 2.83855 0.298628 -3.451468 1.016087
14.04494 11.93480 7.52371 0.572035 3.668502 0.094929
11.17292 13.54881 7.62055 0.734110 -3.937148 0.236979
11.95382 11.85648 10.15205 2.136954 -1.218896 -3.103212
16.20280 13.57994 13.32936 -1.781764 2.195363 2.825990
13.63278 14.61658 9.42149 -3.523449 -1.052089 1.193330
16.27072 16.78641 14.08488 -3.386899 0.454485 -0.991798
16.34827 15.64932 11.05646 1.873581 0.681273 3.577564
13.54018 15.32181 12.63930 2.476687 0.941075 -3.209259
14.17129 12.39075 15.48173 1.831761 3.637030 -0.016891
12.03019 14.28427 14.40023 -1.322296 -3.096767 2.010177
2.78035 4.86734 2.92211 -0.225644 -2.623461 0.348258
0.65093 12.32820 1.86325 0.535659 0.668345 -0.195913
5.25564 2.11760 15.97956 0.286615 -2.299514 -0.217583
6.02092 3.95568 7.17111 -2.938276 5.107522 -0.401919
0.60978 11.31142 11.92912 4.045133 0.223947 -0.757156
4.67225 13.55964 16.06429 0.002758 -0.054629 0.123242
2.13612 15.33828 9.62234 -1.552468 5.224938 1.182076
8.74851 10.79738 4.57965 0.862796 -3.708066 0.871000
8.65378 2.41525 3.14661 -0.645363 -3.112368 -0.224822
7.56196 14.93193 6.49930 1.759576 -2.194086 0.674353
11.91176 0.96130 1.27476 1.389128 -0.055370 -0.581125
12.55792 6.83289 4.66028 -8.282283 5.072443 -2.844218
13.56274 7.36777 10.09547 0.707874 -1.153853 -0.649082
13.63903 9.58189 11.43048 -3.494582 1.088576 0.555972
2.01883 3.93455 15.49333 -0.716860 1.106300 0.220783
0.80771 8.56630 10.60824 0.917626 -0.155373 1.130570
8.30231 4.36680 7.21999 3.107791 -2.902835 -1.167161
6.30863 10.13816 16.65706 -2.671122 -3.351530 -1.208388
8.18222 16.18047 2.73200 -0.198634 -1.154687 -3.238877
7.96867 16.99909 4.90718 -1.199422 2.130113 1.764792
4.06037 7.05506 9.69816 -1.854289 -0.098700 -0.246617
1.30458 3.16752 11.80199 2.095782 -1.078036 -0.692048
7.42066 6.80308 13.34868 1.804079 0.431855 1.294543
4.86792 9.23888 5.08058 -1.506016 -0.136182 1.081340
2.03165 9.37027 1.27332 -1.702639 -1.635476 0.505149
15.50804 6.31267 7.96796 0.222611 -0.685171 0.506082
1.59239 7.89381 7.67004 -0.896092 -1.235827 -0.303512
1.01855 10.76867 8.69589 -0.569903 0.822612 -0.759834
2.84498 13.68787 9.03137 2.931788 -6.689884 -3.043845
7.43320 10.75375 2.64653 -1.710077 -1.344029 -2.864679
7.04489 11.96931 0.19026 2.397778 5.115888 1.959355
9.76798 12.84057 4.73520 4.312015 5.892097 0.704864
8.09484 15.12745 16.16765 1.392185 -0.939770 0.591366
15.14208 13.10799 2.18969 0.721043 0.672375 -1.061011
5.32928 9.80821 9.85164 -0.247446 1.046391 0.678824
7.01075 12.79135 13.81949 -0.784499 -2.133693 -0.235238
12.11866 14.73097 2.60858 -0.611900 2.209863 0.767578
11.72538 1.30515 7.69623 0.761028 0.104782 -1.268661
0.10061 4.74545 13.15780 -3.086261 1.610133 1.705249
14.17807 6.67745 4.84279 13.251427 -0.730673 1.462517
15.30087 10.50452 12.58065 -0.224373 0.851868 4.587434
12.78576 8.35652 16.47367 0.804825 0.603458 -0.006410
11.62404 12.89891 0.35508 0.230489 0.189907 0.528082
3.27462 5.43578 2.15151 0.604520 0.185586 -0.690894
1.70000 12.45671 2.11432 1.568594 -0.619866 -0.245632
4.61901 2.40864 16.83450 0.015683 -0.200147 -0.061862
2.22200 5.59010 3.49835 -0.469059 0.273073 0.660568
0.26039 11.66089 1.10727 0.193661 -1.202704 -1.307160
5.57319 3.01528 15.46167 0.168907 0.317951 -0.270259
6.09634 8.98268 4.66090 0.610745 0.273874 -0.685921
2.27504 10.10058 0.18012 -0.255123 0.859062 -0.087026
15.01741 7.46822 8.52161 0.566945 0.035209 -0.934791
2.43981 8.88482 7.40669 0.889715 -0.106535 0.062970
2.02457 10.47012 9.57430 0.196568 1.020796 -0.631167
3.98402 12.97047 9.13527 0.859241 -1.518231 -0.656012
6.92616 12.00205 2.87675 -0.426296 -0.411042 0.047771
7.27676 12.54156 1.34675 1.163817 2.642738 0.535017
8.51173 13.23526 4.53448 -0.323074 -0.034115 0.334130
6.98657 15.69824 15.68576 -0.367099 -0.791271 -0.438366
14.43795 12.31349 2.95573 -1.292622 -0.136033 0.698053
5.89371 10.04119 8.65411 0.877574 -0.137963 0.040211
6.87927 13.93391 13.15619 0.291139 0.785303 0.343156
11.94630 13.48807 3.05059 0.644535 -0.459432 -0.035375
10.64749 1.03690 8.43116 -0.030628 -0.117879 0.924289
0.33797 5.84347 12.43122 -0.551242 0.401880 -0.235186
13.53550 5.52464 5.11689 3.746429 -2.462713 1.979742
16.00541 10.26057 11.50387 0.675298 -0.638534 -0.094371
11.49602 8.10628 16.36103 -1.006766 -0.697545 0.584281
11.73260 11.56496 0.27832 0.393978 -0.345773 -0.753139
6.97129 4.06294 6.73068 -1.993198 0.330751 -0.725434
6.04579 3.78748 8.24491 1.009573 2.291589 0.805543
5.55061 3.10314 6.66260 -0.024158 2.001008 -2.517971
16.97272 11.45845 12.73755 -0.306759 1.081316 1.238226
1.38915 12.07369 11.97361 0.431692 0.322120 -0.084791
0.07402 11.41954 11.01096 -0.250336 0.426328 -0.802044
5.73745 13.51351 15.74938 -1.021237 0.282252 0.052354
4.30374 14.60014 16.02805 -0.065942 -0.235254 -0.142045
4.61114 13.21261 0.10609 -0.077304 0.073236 -0.037093
1.48326 14.59012 9.19205 -2.523728 1.276495 0.518845
2.51673 16.00876 8.83660 -0.011812 0.205715 0.053738
2.98391 14.88789 10.14760 0.140761 1.924645 2.014356
7.85565 10.28066 4.27255 -0.260533 -1.173665 1.289935
8.47986 11.47163 5.34288 -1.260373 -0.509002 1.161060
9.16612 11.39228 3.74908 -0.381258 -1.635958 -0.066473
9.56634 2.39523 3.75423 -0.061720 -0.823882 -0.992108
8.81453 1.85618 2.21334 0.722514 0.035160 0.682764
8.41567 3.46016 2.99118 0.783335 0.094235 0.054123
6.93177 15.50728 7.13437 -1.469911 0.691043 1.464850
7.35049 14.07798 5.84261 -0.468498 -0.666648 0.050243
6.95984 15.45443 5.74482 -0.351005 0.378700 -0.456975
12.61531 1.13148 2.11665 -0.268761 -0.059535 -0.311578
10.93282 1.29857 1.52280 -0.964368 0.327634 0.359415
11.90025 16.89867 1.02362 -0.089228 -0.191054 -0.143006
13.04023 6.08222 3.98423 -3.652358 -0.163164 -2.236280
12.91329 6.75121 5.70619 -3.353178 0.716269 1.615256
11.47025 6.69247 4.67245 -0.913440 -0.580251 0.178815
14.08085 8.28472 9.96186 0.765847 0.231141 -0.659575
12.92460 7.42975 10.97596 -0.480134 -0.468712 -0.387148
14.24894 6.55763 10.20843 0.649625 -0.698659 0.339942
13.41829 10.09484 12.40770 -1.082961 -0.514673 -1.268517
13.80239 8.55451 11.61980 0.254128 -0.362119 0.982504
14.51895 9.99528 10.99832 -0.460450 0.145981 -1.745661
2.25201 4.21007 14.45924 -0.518631 -0.286076 0.377185
2.89643 3.58355 16.01444 0.110661 -0.064755 0.065883
1.26051 3.17668 15.51258 -0.894213 -0.184621 -0.178258
1.36317 7.62346 10.55362 -0.318648 -0.142074 0.222620
16.74051 8.36206 10.69071 -0.267788 -0.151273 0.022861
1.01558 9.07836 9.66058 -0.397604 -0.782222 0.513763
7.87139 5.14089 6.51793 -0.459879 -1.688804 -3.458737
7.70532 4.28202 8.14814 -0.384874 -2.874858 0.912399
9.41678 4.55724 7.40706 1.862100 -3.233684 -1.478532
5.66605 11.04505 16.41509 -0.110289 -2.332692 -0.490904
7.35610 10.34924 16.45226 0.239037 -1.668877 -0.647265
5.96094 9.31430 16.04674 -0.247632 -0.605967 -0.478581
8.72479 15.97104 1.80751 -0.033372 -0.258071 -0.447229
8.66475 0.01414 3.21177 0.279331 -0.153953 -0.982060
8.22974 15.31046 3.37471 0.464845 -0.448565 -0.215065
9.01896 16.92171 4.69431 0.595413 -0.271898 0.688466
7.41772 16.14597 4.49683 0.103998 0.616568 0.694764
7.82032 0.05685 5.97392 0.117338 0.243826 0.443451
4.82870 6.31833 9.81608 0.064598 -0.410870 0.418287
4.46085 7.89840 9.13953 -0.337657 -0.123505 0.140573
3.67579 7.35042 10.68087 0.071029 0.147994 0.021641
1.42600 2.09060 11.66345 0.355194 0.123580 -0.113815
1.59969 3.37187 12.84707 0.244583 -0.446115 -0.710948
0.27326 3.44487 11.62170 0.151143 -0.579405 -0.623221
6.56265 6.89920 14.03476 0.683048 -0.016643 -0.483273
7.42891 7.54213 12.53256 0.858060 -0.691159 0.628694
7.42730 5.85171 12.89246 0.151058 -1.217222 -0.320002
-----------------------------------------------------------------------------------
total drift: 0.038428 0.034182 -0.061489
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.3643288910 eV
energy without entropy= -1801.3160786023 energy(sigma->0) = -1801.34824546
d Force = 0.4693631E-01[ 0.469E-01, 0.470E-01] d Energy = 0.4692189E-01 0.144E-04
d Force =-0.2495014E-01[-0.251E-01,-0.248E-01] d Ewald =-0.2495022E-01 0.790E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.44E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 135 -------------------------------------------
--------------------------------------------
Iteration 135( 1) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 135( 2) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 135( 3) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 135( 4) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 135( 5) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 135( 6) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 135( 7) number of electron 1312.0000243 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.7714738 -505.2534651 -541.2710370 -5.4551376 -3.8287633 38.2846565
in kB -173.0897665 -164.7680944 -176.5137767 -1.7789737 -1.2485972 12.4850007
external PRESSURE = -171.4572125 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.40 kB
total pressure = -168.06 kB
Total+kin. -169.611 -161.274 -173.299 -2.126 -0.967 12.524
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12449 1.33995 16.78527 0.180539 -0.658956 0.029796
4.13678 1.63322 6.54908 -2.210130 -0.915505 -1.423294
1.37842 3.74721 1.97388 -1.190423 -0.291136 -0.710006
4.15807 4.05778 4.13589 0.881658 0.480075 1.278183
1.77547 1.76791 8.61758 -0.017678 0.952051 0.073801
4.08918 1.03158 14.66377 -0.948279 -0.752985 -1.346333
2.40372 4.12941 10.64669 0.750070 0.918245 -1.612755
4.57771 3.98451 13.03274 0.283070 -0.069685 -0.425809
1.39655 5.47959 16.38715 -1.164063 1.099745 0.721693
4.99652 5.44484 6.84341 -2.479335 1.405743 -1.081600
0.97891 10.59834 2.66089 -0.652827 -0.128258 2.225017
3.99492 10.73397 3.83858 -1.150381 1.018288 -1.800925
2.63144 6.34812 8.69353 0.754904 -2.373480 -0.131368
3.99880 6.59673 15.27484 -0.761764 0.348261 0.519102
1.39814 9.61872 12.04441 1.156321 -0.670814 1.732013
4.21308 9.19314 13.34036 -0.233086 0.332505 -0.608592
1.24233 13.26328 0.27375 -0.177997 1.174027 -0.986861
4.00985 13.25874 5.88259 -1.372838 -0.482702 -0.224148
1.52605 15.85454 2.12553 -0.320615 0.226181 -0.114250
4.10257 16.17378 4.30064 -0.330414 0.060473 -0.381886
1.48848 12.63325 7.77503 -0.662153 -0.301655 -3.285649
3.63234 12.44725 15.00143 -1.548196 -0.812051 -1.368401
1.20573 16.34063 10.87235 -2.748295 2.463959 2.566233
3.83453 15.29605 12.83409 -0.665879 -0.116344 0.257439
6.87761 1.21251 16.74721 0.842197 -0.852306 0.193815
8.16563 2.78589 6.40628 1.730659 -4.899213 -1.534504
7.01197 3.81174 2.00385 -0.686809 0.352111 -1.046223
10.05769 4.15639 4.24720 0.574312 -0.113432 -0.418915
6.64908 1.48721 8.77423 0.982672 -1.210278 1.355544
9.64279 1.56006 14.56461 0.081275 0.124633 -0.393974
7.18980 3.98507 11.03430 0.124001 -0.622086 0.462005
9.97805 4.17273 12.52864 0.304339 0.338865 0.184799
6.73056 6.66271 0.02248 0.720174 -0.255621 0.594492
9.77655 6.67445 6.79558 1.892422 2.913277 -0.255504
6.05819 9.64971 1.45647 -2.212364 -1.587416 0.381725
10.02186 9.58429 5.20832 0.983644 -0.443865 0.517498
7.09499 6.38547 8.92686 -1.883870 1.598035 1.425685
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9.01889 16.92164 4.69457 0.598394 -0.272707 0.686611
7.41755 16.14597 4.49683 0.104989 0.616841 0.694873
7.82020 0.05684 5.97390 0.116754 0.243683 0.446141
4.82868 6.31840 9.81613 0.067499 -0.414080 0.418704
4.46080 7.89820 9.13929 -0.337441 -0.122403 0.141877
3.67570 7.35031 10.68093 0.071952 0.148722 0.020408
1.42597 2.09057 11.66361 0.355515 0.125619 -0.115276
1.60009 3.37160 12.84706 0.241588 -0.444203 -0.713427
0.27343 3.44499 11.62165 0.151146 -0.579343 -0.622106
6.56269 6.89923 14.03500 0.683556 -0.015853 -0.486004
7.42932 7.54180 12.53226 0.855497 -0.690574 0.630483
7.42722 5.85184 12.89256 0.150882 -1.225475 -0.322597
-----------------------------------------------------------------------------------
total drift: 0.036334 0.032563 -0.059070
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.4115722719 eV
energy without entropy= -1801.3634470816 energy(sigma->0) = -1801.39553054
d Force = 0.4725073E-01[ 0.472E-01, 0.473E-01] d Energy = 0.4724338E-01 0.735E-05
d Force =-0.2445941E-01[-0.246E-01,-0.243E-01] d Ewald =-0.2445869E-01-0.715E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.45E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 136 -------------------------------------------
--------------------------------------------
Iteration 136( 1) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 136( 2) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 136( 3) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 136( 4) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 136( 5) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 136( 6) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 136( 7) number of electron 1312.0000244 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.8186996 -505.3222172 -541.3304429 -5.4416490 -3.8386289 38.2565226
in kB -173.1051673 -164.7905151 -176.5331495 -1.7745750 -1.2518144 12.4758260
external PRESSURE = -171.4762773 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.41 kB
total pressure = -168.07 kB
Total+kin. -169.617 -161.283 -173.311 -2.124 -0.968 12.517
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12451 1.33988 16.78528 0.180439 -0.657726 0.029312
4.13674 1.63321 6.54909 -2.207848 -0.914628 -1.422017
1.37838 3.74719 1.97388 -1.189957 -0.291241 -0.709690
4.15805 4.05779 4.13586 0.882959 0.479622 1.278517
1.77547 1.76792 8.61763 -0.017979 0.951512 0.073722
4.08913 1.03157 14.66378 -0.947931 -0.753037 -1.345894
2.40372 4.12936 10.64668 0.751241 0.919895 -1.614206
4.57765 3.98452 13.03269 0.283654 -0.069606 -0.425211
1.39657 5.47958 16.38719 -1.164257 1.098862 0.720644
4.99654 5.44482 6.84338 -2.480396 1.407799 -1.082028
0.97890 10.59836 2.66089 -0.652321 -0.128208 2.226117
3.99494 10.73399 3.83859 -1.150853 1.018419 -1.801490
2.63146 6.34816 8.69353 0.754739 -2.375027 -0.131286
3.99882 6.59676 15.27484 -0.761877 0.347122 0.518695
1.39809 9.61869 12.04437 1.157282 -0.670237 1.732601
4.21309 9.19310 13.34039 -0.233471 0.332714 -0.610080
1.24230 13.26327 0.27373 -0.177051 1.173846 -0.986257
4.00989 13.25872 5.88256 -1.373075 -0.482724 -0.224076
1.52602 15.85453 2.12551 -0.319148 0.226588 -0.114488
4.10249 16.17376 4.30063 -0.329729 0.060452 -0.382028
1.48851 12.63325 7.77499 -0.662518 -0.301042 -3.284717
3.63239 12.44727 15.00143 -1.549285 -0.812921 -1.369434
1.20575 16.34063 10.87234 -2.749491 2.464480 2.566282
3.83447 15.29610 12.83411 -0.665500 -0.116409 0.257255
6.87756 1.21252 16.74722 0.842906 -0.852446 0.193582
8.16564 2.78586 6.40624 1.731777 -4.898193 -1.531873
7.01198 3.81172 2.00382 -0.685048 0.351570 -1.045327
10.05765 4.15639 4.24718 0.574620 -0.112812 -0.418401
6.64903 1.48720 8.77427 0.982227 -1.208762 1.353624
9.64276 1.56010 14.56461 0.080541 0.124022 -0.393884
7.18979 3.98507 11.03431 0.123962 -0.622646 0.462010
9.97808 4.17273 12.52862 0.304285 0.339200 0.185026
6.73056 6.66271 0.02249 0.720716 -0.255549 0.594923
9.77654 6.67450 6.79558 1.889587 2.911121 -0.254861
6.05817 9.64970 1.45650 -2.210788 -1.586470 0.381183
10.02184 9.58429 5.20837 0.984346 -0.443497 0.516697
7.09499 6.38548 8.92692 -1.882704 1.595675 1.423102
8.98875 7.03091 14.35654 2.016470 -0.051071 0.728604
6.78095 9.00729 11.19284 2.181374 0.100850 0.600771
9.74047 10.00035 12.45528 0.148133 -0.300350 -0.553037
8.04830 13.04889 15.66804 2.392288 0.975104 -0.790699
10.01611 12.21590 6.76433 0.465554 -0.227430 2.890517
6.37830 16.55790 2.34531 -1.589450 0.385600 -1.305995
7.28099 1.58591 4.11692 -1.986859 0.027587 0.056811
7.09507 13.61396 7.76541 0.346521 -1.831361 1.849858
10.46478 13.17161 13.93944 0.120999 -0.221441 0.232640
6.57833 15.69467 10.38934 0.716522 -0.885687 -0.503842
9.59368 15.92042 12.30665 0.412867 -0.351592 0.007301
12.48514 1.94909 16.78201 0.826923 1.013553 -1.359410
16.02502 1.43812 6.61700 0.299683 -0.086301 0.290973
12.97253 4.36986 2.17190 -0.667935 -0.473093 -1.636084
15.86350 3.83968 4.27343 1.267074 -0.259916 0.299701
13.43868 1.47150 8.95040 1.388187 0.182585 2.366542
15.24572 1.38169 14.76070 -0.691743 -0.554397 0.054416
12.79693 4.42364 10.67415 -0.637623 0.447434 -0.244038
14.98640 4.45749 13.25782 -2.393260 0.698109 0.206877
13.58953 7.26172 1.11547 0.669649 -0.906394 1.188580
15.95574 6.64928 5.90740 4.223098 0.593381 0.222510
12.95626 8.57858 4.05830 0.104389 4.218336 -2.339611
15.87461 9.80287 4.92835 0.630290 -0.331369 -0.958976
12.47005 7.05459 8.59767 -4.045340 2.336016 2.427884
15.51146 6.68309 15.65277 -0.391417 -0.351754 0.184478
12.18859 9.87528 10.27006 -2.334943 0.361245 -2.887884
16.31351 9.70920 14.27020 2.211105 -1.323756 2.304746
13.00929 13.74225 15.99147 1.315965 0.147105 -1.247467
15.55928 12.87040 6.47639 0.197625 0.624729 -0.058337
14.10098 14.92498 1.84167 0.298277 0.837223 -0.610561
16.05223 15.64048 4.31623 0.043854 -0.262931 -1.093488
12.71333 12.95822 8.67319 -0.719792 0.015873 0.389513
15.96080 12.85857 15.13220 0.236045 -0.358200 0.244292
12.74284 15.72397 10.85425 0.380177 0.536477 0.241782
15.55647 15.38907 12.82163 0.339364 -0.078020 -0.996760
0.33749 16.97276 1.02484 3.875594 0.437816 -0.147968
3.19454 3.00045 5.51114 3.792371 -1.110964 -0.590607
2.26211 2.50861 0.79718 -4.044365 -0.381626 0.845087
4.97392 5.57836 4.98555 -1.465125 -2.687859 1.983117
5.56302 2.98334 3.19532 -1.215898 7.116319 -0.488917
2.81760 0.57674 7.54392 0.196320 4.127064 0.343309
0.40365 2.59803 7.47554 0.048248 -3.892267 0.560991
0.91841 1.10198 10.22130 2.060250 -2.503049 -2.773020
3.98525 2.09293 12.97868 1.332131 1.947561 3.162426
3.04263 3.05505 9.23615 -3.839863 -0.946978 1.400140
4.06598 4.68763 14.77903 3.075121 3.332833 -3.350772
6.49492 4.10844 12.84473 -2.869781 -0.743998 -3.224005
3.80607 4.98180 11.62694 -0.746328 -3.927543 1.408879
2.18933 0.49721 15.28678 1.356806 2.517419 1.927853
16.53975 2.37315 15.99093 0.197873 -3.979206 -0.837875
0.42222 4.96785 0.90906 3.887288 -1.196603 -0.701183
4.81931 12.47099 4.30363 -3.011684 -1.143673 2.259972
4.24785 10.17271 1.98925 3.646831 0.764630 2.686309
2.09153 10.81448 4.20819 1.892753 -0.926186 -3.837693
3.25094 5.10895 7.45270 2.529236 3.284060 0.844881
1.46376 5.48660 9.85673 3.725582 -1.049246 -0.728040
3.10011 7.78003 14.06626 4.668054 0.002441 1.159179
4.72220 10.71225 14.65558 -3.485932 -0.046937 -2.347505
5.83833 8.26563 12.69678 -3.324970 4.724800 -1.928232
3.28451 9.88959 11.90732 -1.494307 -2.125081 3.577648
2.91003 6.55164 16.80078 -0.197918 -1.682287 -3.823076
0.31312 6.41679 15.16246 -1.779669 -0.540991 4.516094
3.33821 15.05758 5.60964 3.119688 -1.124060 -2.318526
2.44977 14.64995 0.89839 -3.917524 -0.199974 1.288960
5.13983 0.53855 5.29144 -4.357467 -0.986233 1.274109
5.27977 15.28017 3.15118 -0.463453 3.832347 1.077123
2.75396 0.01482 3.15537 0.374152 -3.853747 0.291077
2.36112 12.28258 6.13253 1.994014 2.989648 2.772329
16.84056 13.64773 7.62877 1.044379 -3.314785 -1.837682
3.09614 13.45009 13.37572 2.176381 1.416063 1.662459
4.92246 16.28064 14.17632 -3.735064 1.308212 -1.784072
4.86123 14.87221 11.14176 0.976414 2.175744 1.773751
2.21445 16.42355 12.54015 1.354936 -2.321314 -2.552678
2.05639 11.95402 16.04180 2.217457 3.627097 0.392087
16.70471 14.03897 16.42640 1.608071 -3.932795 -1.225137
6.17194 16.63173 0.52091 1.174625 3.157047 1.981714
9.56393 2.59747 5.26195 -0.729138 2.925936 4.269941
7.90407 2.31310 1.09519 -5.075849 0.393887 -4.228910
10.90989 5.49878 5.57850 -3.845334 -0.989028 0.430456
11.54406 3.33346 3.09643 0.815980 3.598411 0.250667
8.43369 4.95502 3.12294 0.249417 0.152779 0.285203
8.18462 1.43497 7.69332 -3.168359 2.423234 0.066811
5.29570 2.54514 7.90879 -2.071508 -10.083064 3.003601
5.98362 16.76486 8.90953 2.383089 1.342581 2.505822
8.83078 2.86985 13.42802 4.036772 -0.030394 0.456876
7.18015 2.09312 10.55986 -1.159363 2.859562 -2.608965
10.41324 5.75026 13.71933 -2.980727 -0.749694 -1.080939
11.67176 3.31824 11.87507 -1.215277 3.758860 -0.894706
8.97378 4.70704 11.01804 -2.117019 -2.591399 2.875862
8.15595 0.52143 15.38288 0.559342 3.913476 0.877541
6.13652 4.84079 0.50547 2.489113 2.212030 1.328886
8.95656 7.96447 5.66850 3.766736 0.318020 1.381292
6.46215 7.75730 1.65135 -0.218387 1.208196 -3.386311
10.80244 10.47228 6.67257 -2.669453 1.664003 -2.185594
11.26638 9.37704 3.68939 1.124960 -1.126697 3.845061
8.47958 5.58514 7.81783 1.630304 14.613412 7.403147
5.79205 7.00717 7.72103 1.613106 -3.606405 0.049441
6.14210 4.99889 9.87071 4.234224 -0.071290 1.194176
9.69445 8.95009 14.21027 -0.926509 -1.383483 -2.564265
7.89414 7.69959 10.21393 -3.540259 -0.190837 -0.680431
10.89104 11.70091 12.64709 -2.831277 -0.306746 2.346115
10.59872 9.00841 11.05268 0.991007 3.906594 1.720501
7.91859 10.46324 11.86083 1.480216 -3.939935 -0.074848
8.62915 6.65560 16.33884 -2.951763 0.828251 -1.845206
5.69602 7.35882 15.60716 -2.104054 -3.070473 2.251407
6.71247 2.66760 5.42914 4.227968 -2.634438 -1.776826
5.95746 1.15185 3.00908 3.015962 -6.254736 -0.718998
8.21805 12.02198 7.51922 1.082634 3.287251 -0.782747
5.12460 13.11507 7.61269 1.559824 0.595694 -2.603797
9.08549 14.33122 13.26521 4.319839 1.377937 -1.144559
7.57187 14.23351 9.61229 -3.138711 1.675618 -1.726076
10.64574 0.23982 13.46053 -4.030377 0.178893 0.020988
10.75598 15.37291 10.79626 1.584885 1.731584 3.082355
7.80027 16.73246 11.66718 0.788476 -3.540041 -1.253069
9.77010 12.43225 15.46812 -2.036022 2.114808 -3.006108
14.91585 2.59305 5.48846 3.789424 0.316307 -0.261593
13.57605 3.43811 0.49561 -3.134811 -0.799643 1.858140
16.95285 5.10884 5.28565 -3.629282 -0.012318 -0.962985
0.10904 2.79455 3.14148 -0.212304 3.905397 -0.039033
14.55287 4.95925 3.27805 -0.708768 -3.996071 -1.029896
14.97009 0.54176 8.06688 -0.805895 3.732617 -1.414477
13.04238 0.66198 10.66350 0.508431 -2.356747 -2.964866
14.62207 2.52331 13.26874 2.059731 1.709699 2.935481
13.77499 3.38905 9.23417 -2.164825 -1.824204 2.383939
14.32873 5.37095 14.80765 3.280252 0.845820 -1.169721
14.17238 5.35300 11.70610 -1.141152 -4.232102 1.347596
13.59615 0.74206 15.68652 1.445977 3.907028 0.041099
10.82646 2.62615 15.86238 0.699204 -3.222715 -1.181216
12.24265 6.00381 1.66418 4.157118 -0.877469 0.502800
16.88425 8.34157 5.74038 -4.022031 0.350130 -1.709570
14.02323 8.52280 2.48259 -3.242562 -2.547851 0.596237
16.58412 11.57436 5.45165 -3.705187 -0.994590 1.454317
16.25641 9.74158 3.09224 2.538613 1.877919 3.247505
13.95847 9.60578 5.33401 1.520287 -1.430640 -3.233812
10.73249 7.61655 8.16445 -0.462511 -3.542877 -3.676229
11.62439 5.77415 9.82057 3.129073 -2.671739 -0.012650
15.02436 8.54130 15.24397 4.068310 -1.126218 -1.506361
12.60515 9.01832 8.58961 -0.819546 0.871011 3.132365
16.92482 11.19926 15.34035 -3.828415 0.304247 -2.413857
0.84555 8.80238 13.65435 -2.193746 3.270513 -1.349869
15.20919 6.41646 0.51800 -2.714392 2.502545 -2.249597
14.83919 14.34035 5.32047 3.529048 -0.581256 0.611478
13.96603 15.20199 16.92293 -1.509325 -2.740838 1.264685
16.95549 0.05586 5.49098 -3.506900 0.029387 0.082527
0.48616 14.74174 3.40641 -0.414088 4.093267 -0.512656
15.00088 16.35696 2.83848 0.295639 -3.451711 1.014692
14.04483 11.93492 7.52375 0.571816 3.667876 0.094600
11.17292 13.54875 7.62050 0.733634 -3.936893 0.237513
11.95399 11.85654 10.15214 2.135819 -1.219469 -3.103298
16.20280 13.58004 13.32945 -1.782731 2.194541 2.826416
13.63264 14.61654 9.42143 -3.523368 -1.052039 1.193832
16.27060 16.78646 14.08474 -3.386959 0.453987 -0.990824
16.34823 15.64947 11.05645 1.873418 0.680314 3.578834
13.54019 15.32194 12.63917 2.476792 0.940253 -3.208423
14.17127 12.39080 15.48177 1.828851 3.638048 -0.015919
12.03012 14.28425 14.40024 -1.320407 -3.097260 2.012272
2.78046 4.86727 2.92216 -0.228216 -2.623015 0.346165
0.65116 12.32825 1.86325 0.535031 0.664954 -0.198500
5.25568 2.11750 15.97958 0.281082 -2.298018 -0.212045
6.02095 3.95602 7.17099 -2.949444 5.095875 -0.400123
0.60995 11.31145 11.92912 4.061665 0.222892 -0.768554
4.67215 13.55961 16.06412 0.008858 -0.047020 0.128600
2.13607 15.33845 9.62239 -1.541937 5.222859 1.183204
8.74860 10.79719 4.57975 0.865812 -3.715032 0.856651
8.65385 2.41510 3.14647 -0.640821 -3.112932 -0.224113
7.56199 14.93183 6.49926 1.756782 -2.197637 0.661508
11.91185 0.96132 1.27474 1.402644 -0.060236 -0.578868
12.55760 6.83280 4.66017 -8.245083 5.060033 -2.835448
13.56277 7.36772 10.09558 0.691744 -1.159432 -0.647944
13.63899 9.58184 11.43043 -3.510737 1.102646 0.566425
2.01882 3.93451 15.49318 -0.718191 1.113985 0.221537
0.80761 8.56631 10.60831 0.919794 -0.160103 1.124567
8.30245 4.36676 7.22000 3.116164 -2.877505 -1.159581
6.30866 10.13799 16.65703 -2.679511 -3.340783 -1.209386
8.18222 16.18060 2.73197 -0.198170 -1.159194 -3.243921
7.96866 16.99888 4.90735 -1.207582 2.133953 1.757283
4.06045 7.05498 9.69827 -1.862219 -0.093508 -0.247789
1.30478 3.16761 11.80186 2.098678 -1.082882 -0.683282
7.42054 6.80295 13.34873 1.804119 0.449461 1.298629
4.86804 9.23890 5.08047 -1.511629 -0.135317 1.084102
2.03173 9.37020 1.27348 -1.703177 -1.633131 0.503227
15.50799 6.31260 7.96799 0.218124 -0.675677 0.509784
1.59239 7.89380 7.67002 -0.895765 -1.236464 -0.303051
1.01850 10.76864 8.69584 -0.561115 0.821773 -0.753146
2.84512 13.68782 9.03132 2.936945 -6.685943 -3.036646
7.43321 10.75380 2.64653 -1.713944 -1.334599 -2.860221
7.04491 11.96937 0.19023 2.394144 5.106771 1.951191
9.76802 12.84058 4.73526 4.313377 5.891639 0.705796
8.09482 15.12752 16.16765 1.392720 -0.940735 0.590376
15.14204 13.10799 2.18953 0.726273 0.678077 -1.067078
5.32918 9.80818 9.85168 -0.245437 1.046263 0.675782
7.01084 12.79130 13.81956 -0.783240 -2.137873 -0.234205
12.11861 14.73101 2.60851 -0.611549 2.209158 0.766542
11.72539 1.30526 7.69621 0.761125 0.105539 -1.269476
0.10059 4.74555 13.15786 -3.084219 1.608040 1.702495
14.17821 6.67741 4.84283 13.213172 -0.738254 1.454831
15.30098 10.50453 12.58070 -0.229098 0.853382 4.597779
12.78579 8.35645 16.47369 0.811475 0.606179 -0.006346
11.62413 12.89895 0.35506 0.229249 0.186824 0.527534
3.27411 5.43612 2.15148 0.606504 0.185173 -0.691407
1.70042 12.45658 2.11404 1.566950 -0.621173 -0.246251
4.61901 2.40839 16.83487 0.019594 -0.201187 -0.068324
2.22186 5.58990 3.49823 -0.470150 0.273950 0.662997
0.26142 11.66032 1.10717 0.196370 -1.200457 -1.305749
5.57302 3.01519 15.46160 0.168992 0.318908 -0.269742
6.09615 8.98269 4.66058 0.616340 0.272619 -0.687991
2.27461 10.10091 0.18034 -0.254930 0.857237 -0.086220
15.01755 7.46873 8.52179 0.570379 0.026006 -0.938758
2.43992 8.88469 7.40678 0.890041 -0.105492 0.062731
2.02523 10.47046 9.57423 0.188235 1.021187 -0.636914
3.98432 12.96994 9.13487 0.850464 -1.514106 -0.657321
6.92606 12.00255 2.87653 -0.423002 -0.419262 0.045886
7.27677 12.54190 1.34635 1.164371 2.643929 0.539500
8.51183 13.23518 4.53443 -0.324476 -0.033651 0.333883
6.98629 15.69768 15.68568 -0.366840 -0.789754 -0.437967
14.43830 12.31349 2.95536 -1.298053 -0.142045 0.704282
5.89359 10.04125 8.65403 0.876081 -0.138427 0.043005
6.87857 13.93346 13.15599 0.291283 0.789059 0.341495
11.94643 13.48813 3.05043 0.643736 -0.460558 -0.033807
10.64761 1.03625 8.43101 -0.030774 -0.118441 0.924193
0.33733 5.84364 12.43115 -0.550821 0.401133 -0.234827
13.53616 5.52433 5.11750 3.739848 -2.450559 1.973491
16.00549 10.26069 11.50434 0.680090 -0.640622 -0.103390
11.49639 8.10572 16.36078 -1.012312 -0.699057 0.583391
11.73310 11.56501 0.27801 0.393337 -0.344150 -0.752022
6.97082 4.06281 6.73010 -1.981568 0.334378 -0.725879
6.04520 3.78816 8.24490 1.007949 2.286915 0.801512
5.55065 3.10370 6.66190 -0.025615 2.003164 -2.507626
16.97385 11.45891 12.73748 -0.322400 1.082926 1.256420
1.38947 12.07366 11.97337 0.432390 0.320042 -0.086178
0.07397 11.41996 11.01135 -0.253534 0.426270 -0.807684
5.73768 13.51367 15.74939 -1.028625 0.282885 0.053404
4.30342 14.60034 16.02857 -0.063004 -0.242759 -0.143164
4.61118 13.21229 0.10595 -0.077212 0.073930 -0.040105
1.48308 14.59050 9.19204 -2.519279 1.274738 0.518421
2.51695 16.00922 8.83675 -0.014873 0.200305 0.058155
2.98398 14.88880 10.14844 0.132497 1.920968 2.002475
7.85560 10.28071 4.27311 -0.261848 -1.176142 1.286152
8.47978 11.47119 5.34247 -1.262284 -0.494932 1.176095
9.16623 11.39240 3.74925 -0.382516 -1.639243 -0.065385
9.56639 2.39490 3.75431 -0.063077 -0.826009 -0.991874
8.81464 1.85561 2.21326 0.721084 0.040739 0.685871
8.41651 3.46040 2.99185 0.777163 0.093846 0.047449
6.93181 15.50706 7.13423 -1.473042 0.693459 1.468092
7.35052 14.07742 5.84279 -0.467511 -0.660120 0.053897
6.95968 15.45446 5.74459 -0.345779 0.372417 -0.450521
12.61574 1.13144 2.11670 -0.274995 -0.060601 -0.317133
10.93319 1.29893 1.52236 -0.972692 0.329541 0.363557
11.90025 16.89863 1.02352 -0.090085 -0.188289 -0.142134
13.03976 6.08176 3.98368 -3.648565 -0.156697 -2.221677
12.91246 6.75177 5.70666 -3.345685 0.711447 1.603154
11.46975 6.69238 4.67277 -0.912735 -0.579447 0.179286
14.08070 8.28432 9.96194 0.772749 0.244494 -0.660715
12.92428 7.42973 10.97586 -0.478515 -0.467209 -0.387691
14.24855 6.55757 10.20870 0.655365 -0.704762 0.339851
13.41771 10.09496 12.40790 -1.077373 -0.518862 -1.278924
13.80292 8.55502 11.62018 0.254167 -0.378241 0.983093
14.51846 9.99527 10.99825 -0.449156 0.153173 -1.747825
2.25179 4.21038 14.45916 -0.516963 -0.286789 0.376781
2.89618 3.58378 16.01459 0.115567 -0.066913 0.066107
1.26060 3.17677 15.51246 -0.897970 -0.188555 -0.178340
1.36334 7.62356 10.55287 -0.320831 -0.140284 0.226732
16.74042 8.36178 10.69050 -0.266533 -0.150959 0.023018
1.01570 9.07810 9.66052 -0.398814 -0.778567 0.514291
7.87086 5.14057 6.51688 -0.447667 -1.693889 -3.438184
7.70500 4.28065 8.14821 -0.371555 -2.861201 0.901745
9.41806 4.55672 7.40644 1.833440 -3.225040 -1.477259
5.66522 11.04481 16.41453 -0.097649 -2.339178 -0.485301
7.35609 10.34896 16.45177 0.236492 -1.666968 -0.646478
5.96067 9.31387 16.04726 -0.247163 -0.606401 -0.479444
8.72493 15.97116 1.80750 -0.034949 -0.258596 -0.447109
8.66517 0.01392 3.21144 0.280512 -0.147279 -0.975205
8.22969 15.31057 3.37451 0.465108 -0.450917 -0.212868
9.01883 16.92157 4.69483 0.601713 -0.273525 0.684722
7.41739 16.14598 4.49683 0.106017 0.617123 0.694945
7.82008 0.05683 5.97388 0.116166 0.243551 0.448808
4.82866 6.31848 9.81617 0.070395 -0.417258 0.419129
4.46076 7.89799 9.13905 -0.337222 -0.121298 0.143177
3.67561 7.35020 10.68098 0.072890 0.149443 0.019175
1.42594 2.09055 11.66377 0.354475 0.125752 -0.116570
1.60050 3.37134 12.84705 0.239621 -0.442250 -0.714252
0.27361 3.44510 11.62159 0.147725 -0.578300 -0.621680
6.56273 6.89926 14.03524 0.684070 -0.015048 -0.488730
7.42974 7.54148 12.53197 0.852919 -0.690041 0.632289
7.42715 5.85197 12.89266 0.150718 -1.233628 -0.325142
-----------------------------------------------------------------------------------
total drift: 0.041103 0.028758 -0.060391
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.4591371852 eV
energy without entropy= -1801.4106563398 energy(sigma->0) = -1801.44297690
d Force = 0.4756733E-01[ 0.475E-01, 0.476E-01] d Energy = 0.4756491E-01 0.242E-05
d Force =-0.2397545E-01[-0.241E-01,-0.238E-01] d Ewald =-0.2397556E-01 0.118E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.45E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 137 -------------------------------------------
--------------------------------------------
Iteration 137( 1) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 137( 2) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 137( 3) number of electron 1312.0000244 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.9033712 -505.4034926 -541.3988917 -5.4229910 -3.8639140 38.2079218
in kB -173.1327795 -164.8170198 -176.5554714 -1.7684904 -1.2600601 12.4599768
external PRESSURE = -171.5017569 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.42 kB
total pressure = -168.09 kB
Total+kin. -169.635 -161.296 -173.326 -2.121 -0.975 12.503
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12452 1.33982 16.78530 0.180264 -0.656594 0.028941
4.13670 1.63321 6.54910 -2.205578 -0.913565 -1.420674
1.37834 3.74716 1.97388 -1.189176 -0.291200 -0.709202
4.15804 4.05780 4.13582 0.883881 0.479771 1.278910
1.77547 1.76793 8.61768 -0.017845 0.951175 0.072947
4.08908 1.03156 14.66379 -0.947463 -0.752993 -1.345503
2.40372 4.12932 10.64667 0.752422 0.921384 -1.615466
4.57759 3.98454 13.03264 0.284305 -0.069442 -0.424589
1.39658 5.47957 16.38723 -1.164315 1.098164 0.719585
4.99657 5.44479 6.84334 -2.481394 1.409928 -1.082555
0.97889 10.59838 2.66089 -0.651887 -0.127989 2.227110
3.99496 10.73401 3.83859 -1.151457 1.018311 -1.801828
2.63149 6.34821 8.69354 0.754752 -2.376458 -0.131202
3.99883 6.59678 15.27483 -0.762258 0.345900 0.518212
1.39804 9.61866 12.04433 1.158590 -0.669878 1.733211
4.21310 9.19307 13.34042 -0.233643 0.332970 -0.611611
1.24227 13.26326 0.27372 -0.176836 1.173940 -0.986070
4.00992 13.25871 5.88254 -1.373187 -0.482499 -0.224309
1.52598 15.85453 2.12548 -0.318248 0.226502 -0.114374
4.10241 16.17373 4.30062 -0.329054 0.060461 -0.382292
1.48853 12.63325 7.77494 -0.666904 -0.300067 -3.285081
3.63243 12.44730 15.00143 -1.550266 -0.813890 -1.370441
1.20577 16.34063 10.87234 -2.751927 2.464655 2.570105
3.83441 15.29616 12.83414 -0.664936 -0.116761 0.257118
6.87750 1.21254 16.74724 0.843491 -0.852768 0.193138
8.16564 2.78583 6.40620 1.732341 -4.896799 -1.529356
7.01198 3.81169 2.00380 -0.683191 0.350148 -1.044341
10.05761 4.15639 4.24716 0.575165 -0.112601 -0.417465
6.64898 1.48719 8.77432 0.981554 -1.206957 1.351688
9.64272 1.56014 14.56460 0.080159 0.123489 -0.393494
7.18978 3.98508 11.03432 0.123833 -0.623032 0.462041
9.97812 4.17273 12.52861 0.303983 0.339332 0.185325
6.73056 6.66271 0.02249 0.720857 -0.255390 0.595209
9.77653 6.67454 6.79557 1.887516 2.908898 -0.253030
6.05815 9.64969 1.45653 -2.209850 -1.585401 0.380470
10.02182 9.58428 5.20843 0.985126 -0.443463 0.516309
7.09500 6.38549 8.92699 -1.881620 1.593516 1.420620
8.98870 7.03089 14.35657 2.017064 -0.051589 0.728762
6.78096 9.00728 11.19283 2.180434 0.101373 0.601463
9.74049 10.00031 12.45523 0.147474 -0.300292 -0.552916
8.04831 13.04889 15.66809 2.391951 0.976386 -0.791062
10.01611 12.21592 6.76443 0.464801 -0.227662 2.888586
6.37828 16.55790 2.34531 -1.588683 0.385882 -1.306338
7.28101 1.58593 4.11693 -1.986496 0.025725 0.056239
7.09504 13.61389 7.76542 0.347020 -1.831299 1.849968
10.46481 13.17165 13.93938 0.119891 -0.221730 0.232730
6.57836 15.69471 10.38933 0.716873 -0.885980 -0.503067
9.59365 15.92039 12.30667 0.413488 -0.351182 0.007184
12.48513 1.94909 16.78197 0.827268 1.013864 -1.360027
16.02506 1.43810 6.61697 0.299568 -0.086398 0.291467
12.97250 4.36984 2.17187 -0.667623 -0.472475 -1.635996
15.86349 3.83968 4.27345 1.268723 -0.257990 0.300954
13.43871 1.47148 8.95037 1.387679 0.182370 2.366777
15.24572 1.38168 14.76066 -0.691752 -0.553658 0.054296
12.79692 4.42368 10.67415 -0.638644 0.447430 -0.244584
14.98638 4.45747 13.25783 -2.392805 0.697796 0.207452
13.58959 7.26174 1.11549 0.669212 -0.906386 1.188861
15.95577 6.64933 5.90743 4.216504 0.588248 0.213543
12.95627 8.57862 4.05837 0.108032 4.207844 -2.334770
15.87466 9.80283 4.92837 0.628966 -0.331627 -0.959227
12.46998 7.05463 8.59766 -4.040263 2.333345 2.422398
15.51148 6.68310 15.65274 -0.391408 -0.351810 0.184897
12.18859 9.87530 10.27004 -2.336088 0.362221 -2.887900
16.31356 9.70919 14.27018 2.211386 -1.325421 2.306397
13.00930 13.74224 15.99145 1.316114 0.147555 -1.247878
15.55928 12.87037 6.47638 0.198089 0.624714 -0.057287
14.10101 14.92496 1.84164 0.298051 0.837580 -0.610470
16.05225 15.64047 4.31627 0.044402 -0.263295 -1.093417
12.71329 12.95823 8.67322 -0.718915 0.016037 0.389350
15.96077 12.85856 15.13219 0.237709 -0.358150 0.244136
12.74286 15.72396 10.85424 0.379959 0.536526 0.241885
15.55648 15.38907 12.82165 0.339403 -0.077265 -0.997334
0.33749 16.97276 1.02488 3.875672 0.437397 -0.148286
3.19459 3.00050 5.51117 3.792109 -1.111693 -0.590565
2.26204 2.50859 0.79713 -4.044021 -0.382220 0.844957
4.97392 5.57827 4.98557 -1.465304 -2.687367 1.982350
5.56295 2.98340 3.19536 -1.214186 7.113306 -0.489618
2.81762 0.57676 7.54391 0.196665 4.127149 0.343212
0.40366 2.59796 7.47561 0.048371 -3.891972 0.560712
0.91837 1.10194 10.22129 2.061039 -2.504508 -2.771702
3.98525 2.09293 12.97871 1.331690 1.947672 3.162030
3.04261 3.05503 9.23617 -3.839799 -0.947001 1.399939
4.06598 4.68774 14.77902 3.074556 3.332394 -3.350423
6.49487 4.10844 12.84471 -2.869658 -0.743969 -3.224013
3.80602 4.98181 11.62698 -0.746039 -3.927827 1.408615
2.18936 0.49719 15.28676 1.356879 2.517262 1.927815
16.53983 2.37314 15.99089 0.197756 -3.979537 -0.837635
0.42226 4.96785 0.90907 3.886957 -1.196815 -0.701078
4.81928 12.47103 4.30368 -3.011696 -1.143501 2.260245
4.24781 10.17277 1.98930 3.647023 0.764485 2.686134
2.09155 10.81449 4.20815 1.892722 -0.925853 -3.836694
3.25093 5.10899 7.45269 2.529474 3.283637 0.844980
1.46378 5.48662 9.85676 3.725629 -1.049748 -0.727924
3.10015 7.78006 14.06624 4.668009 0.002553 1.159306
4.72222 10.71231 14.65562 -3.486237 -0.046398 -2.347675
5.83828 8.26573 12.69671 -3.322899 4.722688 -1.927024
3.28451 9.88960 11.90733 -1.494559 -2.125291 3.577657
2.91002 6.55158 16.80071 -0.197577 -1.681679 -3.822493
0.31314 6.41678 15.16255 -1.779747 -0.540774 4.514759
3.33825 15.05764 5.60962 3.119288 -1.124010 -2.318681
2.44979 14.64987 0.89840 -3.918026 -0.199108 1.288692
5.13978 0.53863 5.29144 -4.357427 -0.985984 1.274534
5.27979 15.28020 3.15114 -0.463699 3.832440 1.077390
2.75399 0.01475 3.15528 0.373556 -3.853535 0.291549
2.36109 12.28260 6.13255 1.994409 2.989283 2.772878
16.84054 13.64768 7.62876 1.043974 -3.314217 -1.838031
3.09614 13.45013 13.37572 2.176361 1.416671 1.661768
4.92247 16.28071 14.17627 -3.735940 1.307670 -1.784149
4.86126 14.87222 11.14183 0.975713 2.175944 1.773234
2.21444 16.42352 12.54010 1.355144 -2.321196 -2.552593
2.05642 11.95401 16.04182 2.216899 3.627110 0.391887
16.70476 14.03892 16.42640 1.607144 -3.932148 -1.225342
6.17196 16.63179 0.52086 1.174437 3.156986 1.982038
9.56387 2.59747 5.26204 -0.728590 2.926682 4.266637
7.90405 2.31312 1.09512 -5.076044 0.394995 -4.226929
10.90987 5.49877 5.57845 -3.848986 -0.993631 0.431531
11.54405 3.33348 3.09641 0.814321 3.598569 0.251436
8.43370 4.95502 3.12298 0.250204 0.153142 0.285844
8.18463 1.43502 7.69340 -3.168806 2.422860 0.066158
5.29571 2.54504 7.90882 -2.069018 -10.081936 3.001381
5.98366 16.76498 8.90950 2.382636 1.341267 2.506759
8.83076 2.86988 13.42806 4.036848 -0.030584 0.456563
7.18013 2.09314 10.55987 -1.159779 2.859324 -2.609171
10.41324 5.75028 13.71933 -2.980621 -0.749898 -1.081054
11.67179 3.31827 11.87506 -1.215353 3.758650 -0.894633
8.97377 4.70699 11.01801 -2.117201 -2.591098 2.876111
8.15599 0.52148 15.38288 0.559226 3.913131 0.877228
6.13654 4.84078 0.50549 2.489750 2.211511 1.329981
8.95651 7.96443 5.66852 3.767235 0.317815 1.381484
6.46216 7.75733 1.65135 -0.218550 1.207656 -3.386359
10.80243 10.47230 6.67251 -2.669052 1.663587 -2.184602
11.26637 9.37704 3.68934 1.124788 -1.126379 3.845293
8.47951 5.58520 7.81789 1.625078 14.594945 7.395254
5.79204 7.00712 7.72105 1.613309 -3.605657 0.049926
6.14205 4.99890 9.87075 4.234734 -0.071167 1.193958
9.69444 8.95006 14.21031 -0.926587 -1.383436 -2.564291
7.89413 7.69961 10.21395 -3.540319 -0.191263 -0.680507
10.89108 11.70091 12.64711 -2.830973 -0.306242 2.346170
10.59870 9.00844 11.05266 0.991177 3.906461 1.720814
7.91858 10.46320 11.86076 1.480235 -3.939628 -0.074594
8.62918 6.65557 16.33879 -2.952089 0.828609 -1.845340
5.69601 7.35878 15.60713 -2.104131 -3.070489 2.251839
6.71253 2.66761 5.42917 4.227501 -2.635401 -1.778148
5.95753 1.15173 3.00902 3.015190 -6.250517 -0.717621
8.21811 12.02191 7.51917 1.082511 3.287684 -0.781858
5.12458 13.11507 7.61267 1.557931 0.595214 -2.601603
9.08551 14.33131 13.26521 4.319260 1.377318 -1.144750
7.57186 14.23348 9.61238 -3.139130 1.676239 -1.726079
10.64573 0.23984 13.46050 -4.030399 0.178539 0.020969
10.75599 15.37286 10.79635 1.584622 1.731736 3.081893
7.80025 16.73242 11.66717 0.787981 -3.539859 -1.253407
9.77004 12.43230 15.46805 -2.034350 2.114223 -3.005381
14.91592 2.59302 5.48845 3.789035 0.316113 -0.261416
13.57602 3.43806 0.49558 -3.134772 -0.799445 1.858270
16.95283 5.10880 5.28568 -3.625906 -0.017536 -0.963384
0.10913 2.79451 3.14156 -0.212708 3.905362 -0.039876
14.55286 4.95916 3.27803 -0.709034 -3.996153 -1.029594
14.97008 0.54172 8.06683 -0.805520 3.732697 -1.414298
13.04236 0.66194 10.66346 0.508658 -2.356654 -2.964823
14.62210 2.52334 13.26885 2.059665 1.709232 2.934758
13.77491 3.38908 9.23410 -2.163931 -1.824380 2.384246
14.32880 5.37094 14.80769 3.279858 0.845947 -1.170094
14.17241 5.35301 11.70609 -1.141140 -4.232404 1.347933
13.59607 0.74216 15.68652 1.446461 3.905719 0.041200
10.82648 2.62612 15.86243 0.699424 -3.222596 -1.181217
12.24264 6.00383 1.66422 4.157201 -0.877705 0.501905
16.88421 8.34152 5.74038 -4.021315 0.352255 -1.709175
14.02317 8.52289 2.48263 -3.242063 -2.548072 0.594777
16.58405 11.57443 5.45164 -3.704539 -0.994750 1.454541
16.25638 9.74160 3.09229 2.538622 1.877796 3.247431
13.95850 9.60571 5.33401 1.519866 -1.427377 -3.233705
10.73245 7.61653 8.16445 -0.466862 -3.541290 -3.675109
11.62440 5.77409 9.82057 3.128460 -2.672423 -0.010242
15.02443 8.54132 15.24397 4.068187 -1.126313 -1.506642
12.60515 9.01833 8.58960 -0.819250 0.870841 3.132947
16.92477 11.19927 15.34036 -3.828245 0.304240 -2.414549
0.84557 8.80238 13.65432 -2.194038 3.270781 -1.349813
15.20913 6.41647 0.51795 -2.713934 2.502496 -2.248977
14.83921 14.34032 5.32047 3.528830 -0.580567 0.610945
13.96601 15.20196 16.92305 -1.509090 -2.740250 1.264072
16.95547 0.05587 5.49098 -3.506890 0.029096 0.082539
0.48615 14.74181 3.40644 -0.414487 4.092755 -0.512687
15.00091 16.35687 2.83845 0.294483 -3.451126 1.014867
14.04478 11.93498 7.52377 0.571989 3.667509 0.094678
11.17292 13.54871 7.62047 0.733326 -3.936714 0.238002
11.95408 11.85658 10.15218 2.135311 -1.219661 -3.103243
16.20281 13.58009 13.32950 -1.782976 2.194155 2.826046
13.63257 14.61652 9.42140 -3.523081 -1.051932 1.194147
16.27054 16.78649 14.08467 -3.386663 0.453746 -0.990287
16.34820 15.64955 11.05645 1.874251 0.679823 3.578488
13.54019 15.32200 12.63910 2.476627 0.939514 -3.207695
14.17126 12.39082 15.48179 1.828107 3.637613 -0.016026
12.03009 14.28424 14.40024 -1.319731 -3.097081 2.012543
2.78052 4.86723 2.92219 -0.229433 -2.623379 0.344966
0.65128 12.32828 1.86325 0.534806 0.663219 -0.199893
5.25570 2.11746 15.97958 0.278224 -2.297272 -0.209244
6.02097 3.95619 7.17093 -2.954918 5.089902 -0.399068
0.61003 11.31147 11.92911 4.068612 0.220853 -0.775493
4.67210 13.55960 16.06403 0.011761 -0.043115 0.131314
2.13605 15.33853 9.62242 -1.528776 5.207198 1.170160
8.74864 10.79710 4.57980 0.868159 -3.717581 0.849303
8.65388 2.41503 3.14640 -0.638322 -3.113208 -0.223525
7.56201 14.93178 6.49925 1.755479 -2.199466 0.655236
11.91189 0.96133 1.27472 1.409458 -0.062034 -0.578153
12.55744 6.83275 4.66011 -8.258231 5.050813 -2.829734
13.56279 7.36770 10.09563 0.682165 -1.161485 -0.647594
13.63897 9.58181 11.43040 -3.511781 1.108360 0.574189
2.01881 3.93449 15.49311 -0.718817 1.117672 0.221963
0.80757 8.56631 10.60834 0.920695 -0.162259 1.121793
8.30252 4.36673 7.22000 3.120526 -2.865636 -1.156022
6.30867 10.13791 16.65702 -2.683370 -3.335419 -1.209431
8.18221 16.18066 2.73196 -0.198879 -1.161026 -3.246281
7.96866 16.99877 4.90743 -1.211992 2.135655 1.753835
4.06049 7.05494 9.69833 -1.866269 -0.091048 -0.248253
1.30487 3.16766 11.80179 2.099883 -1.084840 -0.679272
7.42048 6.80289 13.34876 1.804078 0.458156 1.300882
4.86811 9.23890 5.08042 -1.514278 -0.134575 1.085415
2.03176 9.37017 1.27356 -1.703420 -1.631585 0.502172
15.50796 6.31256 7.96800 0.218586 -0.670229 0.511777
1.59239 7.89380 7.67002 -0.895450 -1.236666 -0.302572
1.01847 10.76863 8.69581 -0.556085 0.821732 -0.749402
2.84518 13.68780 9.03129 2.924582 -6.660486 -3.029026
7.43321 10.75382 2.64653 -1.715296 -1.329946 -2.858346
7.04492 11.96940 0.19021 2.391747 5.102378 1.947408
9.76804 12.84058 4.73529 4.313238 5.890808 0.706586
8.09480 15.12756 16.16765 1.392687 -0.941101 0.589903
15.14201 13.10799 2.18945 0.729493 0.680419 -1.070583
5.32912 9.80817 9.85171 -0.244805 1.046388 0.674450
7.01088 12.79128 13.81960 -0.782778 -2.140212 -0.233725
12.11858 14.73103 2.60848 -0.611479 2.210228 0.766214
11.72539 1.30531 7.69620 0.760935 0.105878 -1.269313
0.10057 4.74561 13.15788 -3.082396 1.606394 1.701541
14.17828 6.67739 4.84284 13.218665 -0.731877 1.463727
15.30104 10.50454 12.58072 -0.235557 0.856139 4.596417
12.78580 8.35641 16.47370 0.813722 0.607270 -0.005984
11.62418 12.89898 0.35505 0.228556 0.185736 0.528051
3.27385 5.43630 2.15147 0.607462 0.184777 -0.691623
1.70063 12.45652 2.11390 1.565921 -0.621803 -0.246537
4.61900 2.40827 16.83505 0.021621 -0.201762 -0.071647
2.22179 5.58981 3.49817 -0.470558 0.274038 0.664060
0.26194 11.66003 1.10712 0.197724 -1.199098 -1.304852
5.57294 3.01514 15.46156 0.168974 0.319221 -0.269386
6.09606 8.98270 4.66042 0.619011 0.272053 -0.688997
2.27439 10.10107 0.18046 -0.254870 0.856368 -0.085769
15.01762 7.46899 8.52188 0.572124 0.020590 -0.940612
2.43998 8.88462 7.40682 0.890246 -0.104989 0.062668
2.02557 10.47063 9.57419 0.184113 1.021371 -0.639650
3.98448 12.96967 9.13467 0.852546 -1.507584 -0.653396
6.92600 12.00280 2.87643 -0.421196 -0.423483 0.045003
7.27678 12.54207 1.34615 1.164576 2.644452 0.541537
8.51188 13.23513 4.53440 -0.325217 -0.033434 0.333908
6.98615 15.69740 15.68565 -0.366915 -0.788981 -0.437829
14.43847 12.31349 2.95518 -1.300975 -0.145038 0.707409
5.89354 10.04128 8.65398 0.875343 -0.138598 0.044295
6.87822 13.93323 13.15589 0.291268 0.791139 0.340645
11.94650 13.48816 3.05036 0.643451 -0.461804 -0.033049
10.64767 1.03593 8.43093 -0.030812 -0.118728 0.924219
0.33701 5.84373 12.43112 -0.550479 0.401159 -0.234893
13.53650 5.52418 5.11782 3.737913 -2.441207 1.972847
16.00553 10.26075 11.50457 0.682726 -0.642099 -0.108859
11.49658 8.10543 16.36066 -1.015047 -0.699791 0.583098
11.73335 11.56504 0.27785 0.393089 -0.344164 -0.751735
6.97058 4.06274 6.72981 -1.975725 0.336257 -0.726054
6.04490 3.78850 8.24489 1.007090 2.284571 0.799019
5.55067 3.10398 6.66155 -0.026169 2.004421 -2.502203
16.97442 11.45914 12.73744 -0.331703 1.083996 1.267329
1.38963 12.07364 11.97325 0.432526 0.319557 -0.086297
0.07394 11.42017 11.01155 -0.255079 0.426245 -0.810762
5.73779 13.51375 15.74939 -1.032331 0.283242 0.053874
4.30325 14.60044 16.02882 -0.061544 -0.246507 -0.143733
4.61120 13.21213 0.10588 -0.077207 0.074313 -0.041628
1.48298 14.59069 9.19204 -2.522147 1.268461 0.514650
2.51705 16.00945 8.83682 -0.015560 0.198975 0.058419
2.98402 14.88926 10.14886 0.138678 1.912356 2.001248
7.85558 10.28073 4.27339 -0.262614 -1.177046 1.283937
8.47974 11.47096 5.34227 -1.263158 -0.488221 1.183258
9.16628 11.39246 3.74934 -0.383259 -1.640968 -0.064641
9.56642 2.39474 3.75435 -0.064079 -0.827247 -0.991930
8.81470 1.85533 2.21322 0.720235 0.043651 0.687652
8.41693 3.46051 2.99219 0.773965 0.092582 0.044063
6.93183 15.50695 7.13417 -1.474655 0.695207 1.470044
7.35053 14.07715 5.84287 -0.466789 -0.657288 0.055188
6.95959 15.45447 5.74447 -0.343791 0.369505 -0.447727
12.61595 1.13142 2.11672 -0.277716 -0.061073 -0.319583
10.93338 1.29911 1.52214 -0.977230 0.330617 0.365649
11.90026 16.89861 1.02346 -0.090414 -0.187291 -0.141773
13.03952 6.08153 3.98340 -3.646721 -0.149037 -2.211767
12.91203 6.75205 5.70690 -3.346755 0.713168 1.587344
11.46951 6.69233 4.67292 -0.903630 -0.576640 0.172033
14.08063 8.28411 9.96197 0.776142 0.250307 -0.660591
12.92412 7.42971 10.97581 -0.476940 -0.466306 -0.388147
14.24836 6.55754 10.20884 0.657836 -0.706961 0.339996
13.41742 10.09502 12.40800 -1.074721 -0.519291 -1.280795
13.80318 8.55528 11.62037 0.254359 -0.386449 0.983347
14.51822 9.99526 10.99821 -0.442356 0.156833 -1.749859
2.25168 4.21054 14.45913 -0.516103 -0.287163 0.376600
2.89606 3.58390 16.01467 0.117987 -0.067991 0.066189
1.26064 3.17681 15.51240 -0.899765 -0.190493 -0.178382
1.36343 7.62360 10.55250 -0.321882 -0.139370 0.228794
16.74038 8.36164 10.69040 -0.265872 -0.150755 0.023144
1.01576 9.07796 9.66049 -0.399366 -0.776680 0.514507
7.87060 5.14041 6.51635 -0.441650 -1.696268 -3.427977
7.70484 4.27996 8.14825 -0.364806 -2.854219 0.896467
9.41871 4.55646 7.40612 1.818750 -3.220839 -1.476513
5.66481 11.04469 16.41426 -0.091359 -2.342449 -0.482459
7.35608 10.34882 16.45152 0.235376 -1.666012 -0.646060
5.96053 9.31366 16.04751 -0.246762 -0.606352 -0.479821
8.72499 15.97122 1.80750 -0.035792 -0.258850 -0.447159
8.66538 0.01381 3.21128 0.281121 -0.143772 -0.971670
8.22967 15.31063 3.37441 0.465066 -0.452198 -0.211587
9.01876 16.92149 4.69510 0.604814 -0.274295 0.682803
7.41722 16.14599 4.49682 0.106861 0.617278 0.694897
7.81995 0.05682 5.97386 0.115456 0.243457 0.451819
4.82863 6.31855 9.81622 0.073318 -0.420490 0.419571
4.46071 7.89778 9.13881 -0.336993 -0.120109 0.144441
3.67552 7.35008 10.68104 0.073791 0.150209 0.018054
1.42590 2.09052 11.66393 0.353995 0.125965 -0.117987
1.60090 3.37107 12.84704 0.237391 -0.440385 -0.715312
0.27378 3.44521 11.62154 0.145497 -0.577756 -0.621103
6.56278 6.89929 14.03548 0.684569 -0.014256 -0.491498
7.43016 7.54115 12.53167 0.850305 -0.689480 0.634177
7.42708 5.85209 12.89277 0.150550 -1.241727 -0.327602
-----------------------------------------------------------------------------------
total drift: 0.034792 0.028311 -0.058599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.5070411509 eV
energy without entropy= -1801.4582047281 energy(sigma->0) = -1801.49076234
d Force = 0.4787978E-01[ 0.478E-01, 0.479E-01] d Energy = 0.4790397E-01-0.242E-04
d Force =-0.2349775E-01[-0.236E-01,-0.234E-01] d Ewald =-0.2349734E-01-0.408E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.45E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 138 -------------------------------------------
--------------------------------------------
Iteration 138( 1) number of electron 1312.0000245 magnetization
--------------------------------------------
Iteration 138( 2) number of electron 1312.0000245 magnetization
--------------------------------------------
Iteration 138( 3) number of electron 1312.0000245 magnetization
--------------------------------------------
Iteration 138( 4) number of electron 1312.0000245 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.9397808 -505.4066911 -541.4693033 -5.4373148 -3.8521130 38.1936968
in kB -173.1446530 -164.8180629 -176.5784333 -1.7731615 -1.2562117 12.4553379
external PRESSURE = -171.5137164 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.43 kB
total pressure = -168.09 kB
Total+kin. -169.637 -161.282 -173.341 -2.128 -0.969 12.500
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12454 1.33976 16.78532 0.179808 -0.655529 0.028900
4.13666 1.63320 6.54911 -2.203225 -0.912059 -1.419288
1.37830 3.74713 1.97388 -1.188486 -0.290997 -0.708391
4.15802 4.05780 4.13579 0.885172 0.479816 1.279244
1.77547 1.76793 8.61773 -0.018878 0.950918 0.073830
4.08904 1.03155 14.66379 -0.946865 -0.752924 -1.345272
2.40373 4.12928 10.64666 0.753224 0.922695 -1.616541
4.57752 3.98456 13.03259 0.284924 -0.068982 -0.424151
1.39659 5.47956 16.38728 -1.164445 1.097834 0.718439
4.99659 5.44476 6.84330 -2.482600 1.412112 -1.083122
0.97887 10.59840 2.66089 -0.651690 -0.127816 2.228186
3.99498 10.73403 3.83860 -1.152289 1.017766 -1.802207
2.63151 6.34826 8.69355 0.754750 -2.378147 -0.131170
3.99885 6.59681 15.27482 -0.762713 0.344602 0.517599
1.39799 9.61863 12.04430 1.159750 -0.669372 1.733751
4.21311 9.19304 13.34045 -0.233702 0.333105 -0.613209
1.24225 13.26325 0.27370 -0.177377 1.174151 -0.986147
4.00995 13.25870 5.88251 -1.373626 -0.483012 -0.223432
1.52595 15.85453 2.12545 -0.318316 0.226076 -0.113698
4.10234 16.17371 4.30061 -0.328450 0.060864 -0.382708
1.48856 12.63325 7.77489 -0.661985 -0.299779 -3.281898
3.63248 12.44733 15.00144 -1.551392 -0.815180 -1.371554
1.20580 16.34062 10.87234 -2.751681 2.466100 2.565610
3.83436 15.29621 12.83417 -0.664574 -0.117129 0.256739
6.87745 1.21255 16.74725 0.844449 -0.853156 0.192856
8.16564 2.78580 6.40615 1.733426 -4.895645 -1.527192
7.01198 3.81166 2.00377 -0.681653 0.349198 -1.043274
10.05757 4.15639 4.24714 0.575406 -0.113012 -0.417606
6.64893 1.48718 8.77436 0.980727 -1.204937 1.349627
9.64269 1.56017 14.56460 0.080085 0.123054 -0.392894
7.18978 3.98509 11.03434 0.123718 -0.623200 0.462091
9.97816 4.17273 12.52860 0.303633 0.339466 0.185455
6.73057 6.66272 0.02249 0.720409 -0.255851 0.595386
9.77653 6.67458 6.79557 1.884065 2.906569 -0.251681
6.05813 9.64967 1.45656 -2.208572 -1.583942 0.379726
10.02180 9.58428 5.20848 0.985866 -0.443553 0.516042
7.09500 6.38550 8.92706 -1.880731 1.591460 1.418253
8.98865 7.03087 14.35660 2.017986 -0.051623 0.728430
6.78097 9.00727 11.19281 2.179452 0.102014 0.602023
9.74052 10.00027 12.45519 0.147173 -0.299619 -0.552906
8.04832 13.04888 15.66814 2.392743 0.977438 -0.791699
10.01610 12.21594 6.76452 0.464035 -0.227612 2.886013
6.37826 16.55790 2.34531 -1.587138 0.386351 -1.306466
7.28102 1.58596 4.11694 -1.985412 0.023544 0.055760
7.09502 13.61382 7.76544 0.346571 -1.830556 1.848743
10.46484 13.17169 13.93933 0.120188 -0.221771 0.234278
6.57840 15.69475 10.38932 0.717200 -0.886204 -0.502017
9.59363 15.92036 12.30670 0.413899 -0.351276 0.007799
12.48513 1.94909 16.78194 0.827349 1.012998 -1.359520
16.02509 1.43808 6.61695 0.299336 -0.086747 0.291192
12.97247 4.36982 2.17185 -0.667612 -0.472926 -1.635724
15.86349 3.83967 4.27347 1.267189 -0.260523 0.299496
13.43873 1.47146 8.95033 1.387130 0.182494 2.366453
15.24572 1.38167 14.76062 -0.692464 -0.553155 0.054603
12.79692 4.42373 10.67414 -0.638882 0.446894 -0.245167
14.98637 4.45745 13.25783 -2.390559 0.698135 0.207986
13.58965 7.26176 1.11552 0.668786 -0.906548 1.188827
15.95580 6.64938 5.90746 4.223297 0.594268 0.224725
12.95628 8.57866 4.05843 0.101994 4.214686 -2.341315
15.87471 9.80278 4.92838 0.628671 -0.330493 -0.960294
12.46992 7.05467 8.59764 -4.041205 2.334942 2.426990
15.51150 6.68311 15.65271 -0.391235 -0.351910 0.185117
12.18858 9.87531 10.27002 -2.335007 0.360401 -2.887632
16.31360 9.70918 14.27015 2.210388 -1.323530 2.304639
13.00931 13.74223 15.99143 1.315214 0.147643 -1.246107
15.55929 12.87034 6.47637 0.198003 0.625604 -0.057635
14.10105 14.92495 1.84161 0.295640 0.837673 -0.610040
16.05228 15.64046 4.31632 0.043158 -0.263410 -1.094769
12.71324 12.95824 8.67326 -0.717932 0.015937 0.388862
15.96073 12.85854 15.13217 0.237340 -0.358338 0.245083
12.74288 15.72395 10.85423 0.379778 0.536681 0.242526
15.55648 15.38908 12.82166 0.339258 -0.076977 -0.997898
0.33750 16.97277 1.02492 3.876046 0.437270 -0.148517
3.19464 3.00055 5.51120 3.791568 -1.112107 -0.590417
2.26197 2.50858 0.79708 -4.043902 -0.382760 0.844807
4.97391 5.57818 4.98559 -1.465529 -2.686868 1.981326
5.56288 2.98346 3.19540 -1.214559 7.111546 -0.488942
2.81763 0.57678 7.54389 0.196836 4.127505 0.342812
0.40366 2.59789 7.47568 0.048523 -3.891561 0.560520
0.91833 1.10191 10.22128 2.060630 -2.501505 -2.772934
3.98526 2.09293 12.97873 1.331375 1.947757 3.161920
3.04260 3.05501 9.23620 -3.839739 -0.947005 1.399459
4.06599 4.68785 14.77901 3.073992 3.332378 -3.349971
6.49482 4.10843 12.84469 -2.869463 -0.743871 -3.224055
3.80597 4.98181 11.62703 -0.745741 -3.927943 1.408413
2.18938 0.49717 15.28673 1.357153 2.517124 1.927835
16.53991 2.37312 15.99085 0.197695 -3.979785 -0.837257
0.42231 4.96785 0.90908 3.886437 -1.196808 -0.700690
4.81926 12.47108 4.30373 -3.011452 -1.143153 2.260365
4.24777 10.17282 1.98935 3.647387 0.764495 2.686199
2.09156 10.81450 4.20811 1.892828 -0.926057 -3.836418
3.25091 5.10902 7.45268 2.529668 3.283502 0.844852
1.46380 5.48663 9.85678 3.725103 -1.050005 -0.727989
3.10020 7.78008 14.06623 4.668198 0.002686 1.159574
4.72223 10.71237 14.65566 -3.486316 -0.045890 -2.347253
5.83822 8.26582 12.69663 -3.320727 4.720761 -1.925996
3.28451 9.88962 11.90733 -1.494803 -2.125787 3.577735
2.91001 6.55153 16.80064 -0.197380 -1.681134 -3.821879
0.31315 6.41678 15.16265 -1.780109 -0.540285 4.515771
3.33830 15.05769 5.60961 3.118973 -1.123781 -2.319169
2.44981 14.64980 0.89841 -3.918188 -0.198470 1.288573
5.13973 0.53871 5.29144 -4.357591 -0.985773 1.274857
5.27981 15.28024 3.15110 -0.463913 3.831610 1.077291
2.75401 0.01468 3.15519 0.373240 -3.853220 0.291819
2.36106 12.28262 6.13258 1.994606 2.989403 2.771088
16.84052 13.64763 7.62876 1.043529 -3.314375 -1.838590
3.09613 13.45017 13.37573 2.176325 1.416715 1.662075
4.92248 16.28078 14.17622 -3.736403 1.307687 -1.783804
4.86129 14.87222 11.14189 0.975856 2.176268 1.773240
2.21443 16.42350 12.54005 1.355554 -2.320958 -2.551376
2.05645 11.95401 16.04185 2.216855 3.627096 0.392166
16.70481 14.03888 16.42640 1.607227 -3.932010 -1.225551
6.17197 16.63185 0.52082 1.174067 3.156675 1.982039
9.56382 2.59747 5.26213 -0.728472 2.926474 4.264567
7.90403 2.31315 1.09504 -5.075718 0.395100 -4.225925
10.90984 5.49877 5.57839 -3.845705 -0.989669 0.428367
11.54404 3.33349 3.09640 0.814788 3.598839 0.251138
8.43372 4.95502 3.12301 0.250602 0.153012 0.285895
8.18465 1.43508 7.69347 -3.168734 2.422729 0.065797
5.29572 2.54495 7.90885 -2.066348 -10.081051 2.999535
5.98370 16.76511 8.90947 2.382629 1.340728 2.506963
8.83075 2.86991 13.42811 4.037010 -0.030610 0.456347
7.18011 2.09316 10.55987 -1.159975 2.859152 -2.609457
10.41324 5.75030 13.71932 -2.980310 -0.750055 -1.081099
11.67181 3.31829 11.87506 -1.215460 3.758844 -0.894591
8.97375 4.70695 11.01799 -2.117030 -2.590751 2.876131
8.15603 0.52153 15.38288 0.559329 3.912985 0.876902
6.13656 4.84076 0.50550 2.489771 2.212138 1.329451
8.95646 7.96439 5.66853 3.767612 0.317686 1.381731
6.46217 7.75736 1.65134 -0.218203 1.207271 -3.385963
10.80242 10.47232 6.67245 -2.668546 1.662780 -2.183954
11.26636 9.37703 3.68928 1.124735 -1.126566 3.845886
8.47943 5.58526 7.81795 1.620171 14.575687 7.386951
5.79203 7.00706 7.72107 1.614038 -3.605088 0.050435
6.14200 4.99892 9.87080 4.235422 -0.070697 1.193556
9.69443 8.95002 14.21035 -0.926675 -1.383944 -2.563966
7.89412 7.69963 10.21396 -3.539887 -0.192039 -0.681104
10.89112 11.70092 12.64713 -2.830981 -0.306252 2.345521
10.59869 9.00847 11.05263 0.990979 3.906137 1.720609
7.91857 10.46316 11.86070 1.480406 -3.939870 -0.074624
8.62922 6.65555 16.33875 -2.951801 0.829042 -1.845103
5.69601 7.35874 15.60710 -2.103919 -3.070105 2.252210
6.71260 2.66762 5.42919 4.226270 -2.635305 -1.778755
5.95760 1.15162 3.00895 3.014148 -6.247351 -0.716836
8.21816 12.02183 7.51912 1.082815 3.287403 -0.781275
5.12456 13.11508 7.61264 1.560974 0.595280 -2.604065
9.08553 14.33140 13.26521 4.318803 1.377457 -1.145174
7.57186 14.23345 9.61246 -3.138755 1.676503 -1.726436
10.64571 0.23986 13.46046 -4.030526 0.178604 0.020836
10.75601 15.37280 10.79645 1.584547 1.731888 3.081178
7.80023 16.73237 11.66717 0.787945 -3.539704 -1.253811
9.76998 12.43234 15.46799 -2.034047 2.113759 -3.004960
14.91600 2.59299 5.48843 3.789032 0.316488 -0.261073
13.57599 3.43800 0.49554 -3.134485 -0.798252 1.858398
16.95282 5.10877 5.28570 -3.630297 -0.010544 -0.962916
0.10922 2.79447 3.14163 -0.212868 3.905578 -0.040432
14.55285 4.95906 3.27800 -0.708728 -3.995097 -1.028721
14.97008 0.54168 8.06677 -0.805373 3.732988 -1.414126
13.04235 0.66191 10.66343 0.508718 -2.356731 -2.964860
14.62213 2.52336 13.26896 2.059373 1.708993 2.934293
13.77483 3.38911 9.23404 -2.163383 -1.824241 2.384144
14.32886 5.37094 14.80773 3.279334 0.846285 -1.170086
14.17243 5.35303 11.70608 -1.141398 -4.232493 1.348102
13.59599 0.74226 15.68652 1.446990 3.905595 0.040688
10.82650 2.62610 15.86248 0.699351 -3.221946 -1.181555
12.24264 6.00385 1.66426 4.157029 -0.877751 0.501895
16.88417 8.34146 5.74038 -4.021454 0.350116 -1.709307
14.02312 8.52298 2.48266 -3.241132 -2.548494 0.595632
16.58398 11.57449 5.45164 -3.704446 -0.995371 1.454904
16.25635 9.74161 3.09235 2.538529 1.877243 3.247970
13.95853 9.60565 5.33402 1.519966 -1.431046 -3.233293
10.73241 7.61650 8.16446 -0.464092 -3.541455 -3.675403
11.62442 5.77403 9.82057 3.128457 -2.671255 -0.011643
15.02449 8.54133 15.24398 4.068152 -1.126660 -1.506527
12.60515 9.01834 8.58960 -0.819541 0.869423 3.132583
16.92473 11.19929 15.34037 -3.827888 0.304156 -2.414255
0.84559 8.80238 13.65429 -2.194032 3.270368 -1.349642
15.20907 6.41649 0.51789 -2.713538 2.502465 -2.248061
14.83922 14.34028 5.32047 3.529249 -0.580588 0.611292
13.96599 15.20192 16.92316 -1.508242 -2.739736 1.263392
16.95545 0.05588 5.49098 -3.506599 0.029303 0.082820
0.48615 14.74189 3.40648 -0.413851 4.092337 -0.512687
15.00095 16.35679 2.83842 0.295200 -3.450532 1.015083
14.04473 11.93504 7.52379 0.571597 3.666837 0.094896
11.17292 13.54868 7.62045 0.732903 -3.937001 0.238606
11.95417 11.85661 10.15222 2.134913 -1.219687 -3.103782
16.20281 13.58014 13.32955 -1.783130 2.194457 2.825710
13.63250 14.61651 9.42136 -3.523270 -1.052086 1.194249
16.27047 16.78652 14.08460 -3.386612 0.453778 -0.990160
16.34818 15.64963 11.05644 1.873262 0.679451 3.579804
13.54019 15.32206 12.63904 2.476493 0.939378 -3.207953
14.17126 12.39084 15.48181 1.828600 3.637592 -0.016444
12.03005 14.28423 14.40025 -1.319844 -3.096918 2.011507
2.78058 4.86720 2.92221 -0.230884 -2.623331 0.344006
0.65139 12.32830 1.86325 0.534561 0.661385 -0.201260
5.25571 2.11741 15.97959 0.275388 -2.296383 -0.206310
6.02098 3.95637 7.17087 -2.960464 5.084126 -0.398514
0.61012 11.31149 11.92911 4.076912 0.220940 -0.780682
4.67205 13.55959 16.06395 0.014765 -0.039272 0.134316
2.13602 15.33862 9.62244 -1.531530 5.221546 1.184211
8.74868 10.79700 4.57985 0.869755 -3.721375 0.841917
8.65392 2.41495 3.14633 -0.635990 -3.113302 -0.223206
7.56203 14.93172 6.49923 1.754102 -2.200907 0.648979
11.91193 0.96133 1.27471 1.416382 -0.063586 -0.577675
12.55728 6.83271 4.66005 -8.214001 5.047076 -2.826804
13.56280 7.36767 10.09569 0.674478 -1.164679 -0.647320
13.63894 9.58179 11.43037 -3.521675 1.115857 0.578505
2.01880 3.93447 15.49303 -0.719529 1.121465 0.222587
0.80752 8.56632 10.60838 0.921581 -0.164809 1.118638
8.30258 4.36671 7.22000 3.124686 -2.852161 -1.152108
6.30869 10.13782 16.65701 -2.687008 -3.330266 -1.209623
8.18221 16.18073 2.73195 -0.198985 -1.163230 -3.248964
7.96865 16.99866 4.90751 -1.215843 2.138132 1.750121
4.06052 7.05490 9.69838 -1.870188 -0.088519 -0.249038
1.30497 3.16770 11.80172 2.101981 -1.089176 -0.675487
7.42042 6.80282 13.34879 1.804212 0.466691 1.303133
4.86817 9.23891 5.08036 -1.516922 -0.134045 1.086615
2.03180 9.37013 1.27364 -1.703758 -1.630482 0.501178
15.50794 6.31252 7.96802 0.215431 -0.666368 0.512962
1.59239 7.89380 7.67001 -0.895663 -1.236828 -0.302485
1.01845 10.76861 8.69579 -0.552821 0.821073 -0.746520
2.84525 13.68777 9.03126 2.942072 -6.682145 -3.029725
7.43322 10.75384 2.64653 -1.716849 -1.326045 -2.856287
7.04492 11.96943 0.19019 2.389691 5.097503 1.944231
9.76806 12.84059 4.73532 4.313780 5.890021 0.707621
8.09479 15.12760 16.16766 1.392385 -0.941583 0.589514
15.14199 13.10799 2.18936 0.732988 0.682654 -1.073437
5.32907 9.80815 9.85173 -0.243638 1.046086 0.672761
7.01093 12.79125 13.81963 -0.782446 -2.142235 -0.233183
12.11855 14.73105 2.60844 -0.610011 2.210645 0.765867
11.72539 1.30537 7.69618 0.760903 0.106478 -1.269345
0.10056 4.74566 13.15791 -3.083767 1.606558 1.700071
14.17835 6.67738 4.84286 13.179667 -0.743468 1.450270
15.30109 10.50455 12.58075 -0.236082 0.855797 4.603213
12.78582 8.35637 16.47371 0.816433 0.607862 -0.005364
11.62423 12.89900 0.35503 0.228940 0.184484 0.527255
3.27360 5.43647 2.15146 0.608297 0.184387 -0.691709
1.70084 12.45645 2.11376 1.565402 -0.622423 -0.246704
4.61900 2.40814 16.83523 0.023629 -0.202286 -0.074923
2.22172 5.58971 3.49812 -0.470982 0.274085 0.665119
0.26245 11.65974 1.10707 0.198800 -1.197775 -1.304023
5.57285 3.01510 15.46152 0.168942 0.319583 -0.269040
6.09597 8.98271 4.66026 0.621897 0.271436 -0.690086
2.27418 10.10124 0.18057 -0.254812 0.855472 -0.085416
15.01769 7.46925 8.52196 0.573572 0.016782 -0.942686
2.44004 8.88456 7.40686 0.890340 -0.104540 0.062493
2.02590 10.47081 9.57416 0.179908 1.021480 -0.642595
3.98463 12.96940 9.13446 0.841663 -1.509974 -0.658502
6.92595 12.00304 2.87632 -0.419303 -0.427304 0.044021
7.27679 12.54224 1.34596 1.164754 2.644965 0.543654
8.51192 13.23509 4.53437 -0.326273 -0.033234 0.333850
6.98601 15.69712 15.68561 -0.366931 -0.788269 -0.437676
14.43865 12.31349 2.95500 -1.303455 -0.147738 0.710216
5.89348 10.04131 8.65394 0.874529 -0.138934 0.045860
6.87787 13.93301 13.15580 0.291185 0.792996 0.339889
11.94657 13.48818 3.05028 0.643369 -0.461833 -0.033151
10.64773 1.03561 8.43086 -0.030962 -0.118968 0.924305
0.33668 5.84381 12.43109 -0.550489 0.400588 -0.234299
13.53684 5.52402 5.11813 3.733461 -2.437258 1.967631
16.00557 10.26081 11.50481 0.684820 -0.643098 -0.112783
11.49677 8.10515 16.36054 -1.018444 -0.700593 0.582845
11.73360 11.56507 0.27769 0.392689 -0.342982 -0.751606
6.97035 4.06267 6.72952 -1.969963 0.338149 -0.726332
6.04460 3.78885 8.24488 1.006290 2.282151 0.796813
5.55069 3.10426 6.66119 -0.026709 2.005938 -2.496842
16.97499 11.45938 12.73741 -0.338923 1.084657 1.275663
1.38978 12.07363 11.97313 0.432861 0.318240 -0.087156
0.07392 11.42039 11.01174 -0.256779 0.426213 -0.813435
5.73791 13.51384 15.74940 -1.035935 0.283556 0.054387
4.30309 14.60053 16.02908 -0.060082 -0.250173 -0.144231
4.61122 13.21197 0.10581 -0.077156 0.074640 -0.043020
1.48288 14.59088 9.19203 -2.515835 1.272021 0.517286
2.51716 16.00968 8.83689 -0.017559 0.195664 0.061727
2.98406 14.88972 10.14929 0.125299 1.916782 1.991332
7.85556 10.28075 4.27367 -0.263390 -1.178312 1.281876
8.47970 11.47074 5.34206 -1.264029 -0.481294 1.190707
9.16632 11.39252 3.74942 -0.383735 -1.642350 -0.064238
9.56644 2.39457 3.75439 -0.064977 -0.828370 -0.992017
8.81476 1.85505 2.21318 0.719558 0.046558 0.689571
8.41736 3.46063 2.99253 0.770887 0.091868 0.040723
6.93185 15.50684 7.13410 -1.476214 0.695813 1.471250
7.35054 14.07687 5.84296 -0.466562 -0.653810 0.057367
6.95951 15.45448 5.74436 -0.340582 0.366425 -0.444418
12.61616 1.13140 2.11675 -0.280989 -0.061638 -0.322862
10.93356 1.29929 1.52192 -0.981023 0.331517 0.367494
11.90026 16.89858 1.02341 -0.090627 -0.185336 -0.141105
13.03928 6.08130 3.98312 -3.644661 -0.149085 -2.206309
12.91160 6.75233 5.70714 -3.339165 0.707618 1.589476
11.46926 6.69229 4.67308 -0.910619 -0.578361 0.178193
14.08055 8.28391 9.96201 0.779918 0.257741 -0.661472
12.92395 7.42970 10.97577 -0.476660 -0.465557 -0.387972
14.24817 6.55751 10.20897 0.661176 -0.710716 0.339903
13.41713 10.09508 12.40810 -1.071778 -0.522013 -1.287331
13.80344 8.55554 11.62056 0.254309 -0.394260 0.983527
14.51797 9.99525 10.99817 -0.437231 0.160327 -1.750482
2.25157 4.21069 14.45909 -0.515232 -0.287473 0.376353
2.89594 3.58401 16.01475 0.120448 -0.069031 0.066368
1.26068 3.17685 15.51234 -0.901665 -0.192496 -0.178378
1.36352 7.62365 10.55213 -0.323045 -0.138425 0.230833
16.74034 8.36150 10.69029 -0.265260 -0.150616 0.023168
1.01582 9.07783 9.66046 -0.400029 -0.774926 0.514761
7.87034 5.14024 6.51582 -0.435384 -1.698858 -3.417551
7.70468 4.27927 8.14829 -0.358150 -2.847285 0.891076
9.41935 4.55620 7.40581 1.804691 -3.216361 -1.475920
5.66440 11.04456 16.41398 -0.084908 -2.345697 -0.479654
7.35608 10.34868 16.45127 0.234420 -1.664944 -0.645614
5.96039 9.31345 16.04777 -0.246426 -0.606426 -0.480174
8.72506 15.97128 1.80750 -0.036957 -0.258961 -0.446267
8.66560 0.01370 3.21111 0.281531 -0.140867 -0.968435
8.22965 15.31068 3.37431 0.465258 -0.452995 -0.210776
9.01870 16.92142 4.69536 0.607557 -0.275103 0.680951
7.41705 16.14600 4.49682 0.107735 0.617333 0.694918
7.81983 0.05681 5.97384 0.114904 0.243299 0.454566
4.82861 6.31863 9.81626 0.076225 -0.423678 0.419963
4.46067 7.89757 9.13857 -0.336730 -0.119002 0.145721
3.67542 7.34997 10.68110 0.074703 0.150931 0.016850
1.42587 2.09049 11.66409 0.354268 0.127958 -0.119395
1.60131 3.37081 12.84702 0.234617 -0.438299 -0.717440
0.27395 3.44532 11.62148 0.144714 -0.577393 -0.620154
6.56282 6.89933 14.03572 0.684950 -0.013468 -0.494160
7.43058 7.54082 12.53137 0.847803 -0.688818 0.635975
7.42700 5.85222 12.89287 0.150402 -1.249926 -0.330137
-----------------------------------------------------------------------------------
total drift: 0.037396 0.030630 -0.058631
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.5552154353 eV
energy without entropy= -1801.5071461807 energy(sigma->0) = -1801.53919235
d Force = 0.4819437E-01[ 0.481E-01, 0.482E-01] d Energy = 0.4817428E-01 0.201E-04
d Force =-0.2302584E-01[-0.232E-01,-0.229E-01] d Ewald =-0.2302611E-01 0.263E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.45E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 139 -------------------------------------------
--------------------------------------------
Iteration 139( 1) number of electron 1312.0000246 magnetization
--------------------------------------------
Iteration 139( 2) number of electron 1312.0000246 magnetization
--------------------------------------------
Iteration 139( 3) number of electron 1312.0000246 magnetization
--------------------------------------------
Iteration 139( 4) number of electron 1312.0000246 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.9496633 -505.4354801 -541.4935104 -5.4360328 -3.8663133 38.1552563
in kB -173.1478758 -164.8274513 -176.5863274 -1.7727434 -1.2608426 12.4428021
external PRESSURE = -171.5205515 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.44 kB
total pressure = -168.08 kB
Total+kin. -169.630 -161.278 -173.342 -2.131 -0.972 12.489
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12455 1.33969 16.78533 0.179316 -0.654806 0.028931
4.13663 1.63319 6.54912 -2.201260 -0.910748 -1.417803
1.37826 3.74710 1.97388 -1.187709 -0.290941 -0.707542
4.15800 4.05781 4.13576 0.886655 0.479749 1.279610
1.77547 1.76794 8.61778 -0.019403 0.950847 0.073827
4.08899 1.03154 14.66380 -0.946250 -0.752655 -1.345250
2.40373 4.12923 10.64665 0.754256 0.924564 -1.617950
4.57746 3.98457 13.03254 0.285502 -0.068380 -0.423866
1.39661 5.47954 16.38732 -1.164168 1.097073 0.717278
4.99661 5.44474 6.84326 -2.484171 1.414534 -1.083361
0.97886 10.59842 2.66089 -0.651840 -0.127047 2.229107
3.99500 10.73405 3.83861 -1.153175 1.017367 -1.802551
2.63154 6.34830 8.69356 0.754923 -2.379708 -0.130968
3.99886 6.59684 15.27482 -0.763194 0.343418 0.516643
1.39793 9.61860 12.04426 1.161158 -0.668838 1.734266
4.21312 9.19300 13.34048 -0.233700 0.333337 -0.615082
1.24222 13.26324 0.27368 -0.178438 1.174642 -0.986654
4.00998 13.25869 5.88248 -1.374288 -0.483142 -0.222611
1.52592 15.85452 2.12542 -0.318799 0.225211 -0.112680
4.10226 16.17369 4.30060 -0.328113 0.061367 -0.383060
1.48858 12.63325 7.77485 -0.661290 -0.299228 -3.279989
3.63253 12.44736 15.00144 -1.552248 -0.816566 -1.372514
1.20582 16.34062 10.87234 -2.752339 2.466893 2.564023
3.83430 15.29627 12.83419 -0.664036 -0.117774 0.256486
6.87740 1.21256 16.74727 0.845469 -0.853563 0.192507
8.16564 2.78577 6.40611 1.734488 -4.894399 -1.524994
7.01198 3.81163 2.00374 -0.680152 0.348427 -1.041920
10.05753 4.15639 4.24712 0.576434 -0.112708 -0.416888
6.64888 1.48716 8.77440 0.980255 -1.202937 1.347744
9.64266 1.56021 14.56459 0.080276 0.122618 -0.392264
7.18977 3.98510 11.03435 0.123389 -0.623308 0.462135
9.97820 4.17272 12.52859 0.303112 0.339711 0.185558
6.73057 6.66272 0.02249 0.720008 -0.256501 0.595365
9.77652 6.67463 6.79556 1.881099 2.902651 -0.251303
6.05811 9.64966 1.45659 -2.207872 -1.582921 0.378719
10.02178 9.58428 5.20854 0.986981 -0.443979 0.515498
7.09500 6.38551 8.92713 -1.879933 1.589656 1.416030
8.98860 7.03086 14.35663 2.018629 -0.051201 0.727876
6.78097 9.00726 11.19280 2.178278 0.102977 0.602539
9.74054 10.00023 12.45514 0.146906 -0.298260 -0.552522
8.04832 13.04888 15.66819 2.395470 0.977958 -0.793900
10.01610 12.21596 6.76462 0.463188 -0.227396 2.883712
6.37824 16.55789 2.34531 -1.585634 0.386746 -1.306716
7.28104 1.58598 4.11695 -1.984903 0.021451 0.055309
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1.60172 3.37054 12.84701 0.232382 -0.436337 -0.718598
0.27413 3.44543 11.62142 0.142130 -0.576652 -0.619566
6.56287 6.89936 14.03596 0.685495 -0.012672 -0.497018
7.43100 7.54050 12.53108 0.845230 -0.688282 0.637977
7.42693 5.85234 12.89297 0.150193 -1.257880 -0.332544
-----------------------------------------------------------------------------------
total drift: 0.039080 0.030282 -0.062296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.6037246663 eV
energy without entropy= -1801.5563612297 energy(sigma->0) = -1801.58793685
d Force = 0.4851118E-01[ 0.485E-01, 0.486E-01] d Energy = 0.4850923E-01 0.195E-05
d Force =-0.2256139E-01[-0.227E-01,-0.224E-01] d Ewald =-0.2256138E-01-0.100E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.45E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 140 -------------------------------------------
--------------------------------------------
Iteration 140( 1) number of electron 1312.0000246 magnetization
--------------------------------------------
Iteration 140( 2) number of electron 1312.0000246 magnetization
--------------------------------------------
Iteration 140( 3) number of electron 1312.0000246 magnetization
--------------------------------------------
Iteration 140( 4) number of electron 1312.0000246 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -530.9908831 -505.4504876 -541.5523472 -5.4492110 -3.8594428 38.1590655
in kB -173.1613180 -164.8323454 -176.6055147 -1.7770410 -1.2586020 12.4440443
external PRESSURE = -171.5330594 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.45 kB
total pressure = -168.09 kB
Total+kin. -169.633 -161.268 -173.354 -2.138 -0.968 12.491
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12456 1.33963 16.78535 0.178851 -0.654002 0.028948
4.13659 1.63318 6.54913 -2.198921 -0.909296 -1.416119
1.37822 3.74707 1.97388 -1.187123 -0.290990 -0.706694
4.15798 4.05782 4.13573 0.888419 0.479095 1.279840
1.77547 1.76795 8.61783 -0.020070 0.950748 0.073981
4.08894 1.03153 14.66381 -0.945670 -0.752635 -1.345187
2.40374 4.12919 10.64665 0.754989 0.925581 -1.619022
4.57740 3.98459 13.03249 0.286024 -0.067896 -0.423570
1.39662 5.47953 16.38736 -1.164486 1.096947 0.715799
4.99663 5.44471 6.84322 -2.485387 1.416554 -1.083562
0.97885 10.59844 2.66089 -0.652046 -0.126522 2.230067
3.99502 10.73407 3.83862 -1.153964 1.017155 -1.802973
2.63156 6.34835 8.69357 0.754904 -2.381312 -0.130770
3.99888 6.59687 15.27481 -0.763397 0.342266 0.515845
1.39788 9.61857 12.04422 1.162354 -0.668345 1.734740
4.21313 9.19297 13.34051 -0.233837 0.333619 -0.616894
1.24219 13.26323 0.27367 -0.179156 1.175052 -0.986871
4.01002 13.25868 5.88245 -1.374983 -0.483204 -0.221873
1.52589 15.85452 2.12539 -0.318961 0.224593 -0.111799
4.10218 16.17366 4.30060 -0.327778 0.061875 -0.383394
1.48860 12.63325 7.77480 -0.660478 -0.298633 -3.278059
3.63258 12.44739 15.00144 -1.553403 -0.817836 -1.373803
1.20584 16.34062 10.87234 -2.753156 2.467814 2.562936
3.83424 15.29632 12.83422 -0.663645 -0.118319 0.256024
6.87734 1.21257 16.74728 0.846518 -0.853864 0.192386
8.16564 2.78575 6.40607 1.735944 -4.893432 -1.522899
7.01198 3.81161 2.00372 -0.678740 0.348232 -1.040767
10.05749 4.15639 4.24710 0.576858 -0.112531 -0.417137
6.64883 1.48715 8.77445 0.979210 -1.200841 1.345594
9.64263 1.56024 14.56459 0.080175 0.122058 -0.391823
7.18976 3.98511 11.03436 0.123089 -0.623546 0.462132
9.97823 4.17272 12.52858 0.302725 0.340067 0.185683
6.73057 6.66273 0.02250 0.719748 -0.257308 0.595398
9.77652 6.67467 6.79556 1.878652 2.900547 -0.249442
6.05809 9.64964 1.45663 -2.205952 -1.581505 0.377852
10.02177 9.58427 5.20859 0.988030 -0.444063 0.514444
7.09500 6.38552 8.92720 -1.879125 1.587568 1.413722
8.98856 7.03084 14.35665 2.019299 -0.050948 0.727980
6.78098 9.00724 11.19279 2.177114 0.103771 0.603172
9.74057 10.00019 12.45509 0.146631 -0.297442 -0.552030
8.04833 13.04887 15.66824 2.396274 0.978835 -0.794394
10.01610 12.21598 6.76472 0.462411 -0.227347 2.880782
6.37821 16.55789 2.34531 -1.584011 0.387254 -1.306634
7.28105 1.58600 4.11695 -1.984067 0.019358 0.054798
7.09497 13.61369 7.76546 0.346202 -1.829246 1.847652
10.46491 13.17178 13.93922 0.122617 -0.221685 0.239052
6.57847 15.69483 10.38931 0.717571 -0.886508 -0.499918
9.59358 15.92029 12.30674 0.414573 -0.352531 0.009497
12.48513 1.94910 16.78188 0.827657 1.010657 -1.357695
16.02517 1.43804 6.61690 0.299304 -0.088308 0.290421
12.97240 4.36978 2.17180 -0.668304 -0.474258 -1.634997
15.86347 3.83966 4.27351 1.265740 -0.263251 0.298933
13.43878 1.47142 8.95027 1.385774 0.182268 2.365105
15.24572 1.38166 14.76054 -0.693929 -0.552873 0.055338
12.79690 4.42382 10.67413 -0.639479 0.445833 -0.246652
14.98634 4.45741 13.25785 -2.386765 0.698636 0.208912
13.58976 7.26181 1.11556 0.667161 -0.905640 1.187941
15.95586 6.64948 5.90751 4.228456 0.598982 0.234171
12.95631 8.57874 4.05856 0.096172 4.217658 -2.347646
15.87481 9.80269 4.92842 0.627333 -0.328465 -0.961661
12.46978 7.05476 8.59761 -4.039296 2.335831 2.430706
15.51154 6.68312 15.65265 -0.391537 -0.351112 0.185891
12.18857 9.87534 10.26999 -2.334563 0.357742 -2.886650
16.31370 9.70916 14.27010 2.209441 -1.321196 2.303858
13.00933 13.74220 15.99139 1.311812 0.146817 -1.239508
15.55930 12.87028 6.47635 0.197862 0.628694 -0.059280
14.10112 14.92493 1.84156 0.287843 0.837013 -0.608695
16.05232 15.64043 4.31641 0.038860 -0.263352 -1.098843
12.71316 12.95826 8.67334 -0.715446 0.015771 0.387688
15.96067 12.85851 15.13214 0.234192 -0.358809 0.247830
12.74293 15.72392 10.85422 0.379412 0.537164 0.243985
15.55649 15.38910 12.82168 0.339248 -0.077256 -0.998222
0.33751 16.97277 1.02499 3.876808 0.437424 -0.149699
3.19473 3.00065 5.51126 3.790889 -1.113289 -0.590298
2.26182 2.50855 0.79697 -4.043282 -0.383677 0.844520
4.97389 5.57801 4.98562 -1.466000 -2.685907 1.978959
5.56274 2.98359 3.19548 -1.216419 7.108296 -0.486585
2.81766 0.57682 7.54387 0.197641 4.127364 0.342344
0.40368 2.59775 7.47581 0.048912 -3.891045 0.560324
0.91826 1.10185 10.22126 2.060614 -2.499699 -2.772703
3.98527 2.09292 12.97879 1.330517 1.947432 3.161652
3.04257 3.05498 9.23626 -3.839505 -0.947372 1.398823
4.06600 4.68807 14.77899 3.072826 3.331613 -3.349047
6.49471 4.10843 12.84464 -2.868976 -0.743899 -3.223981
3.80587 4.98182 11.62711 -0.745018 -3.928456 1.408204
2.18944 0.49713 15.28668 1.357526 2.516769 1.927751
16.54008 2.37308 15.99077 0.197668 -3.980404 -0.836739
0.42240 4.96786 0.90910 3.885733 -1.196960 -0.700063
4.81922 12.47117 4.30384 -3.010998 -1.143031 2.260320
4.24769 10.17293 1.98946 3.648128 0.764586 2.686444
2.09160 10.81451 4.20804 1.893597 -0.925997 -3.835344
3.25089 5.10910 7.45266 2.530357 3.282862 0.844524
1.46385 5.48666 9.85683 3.724654 -1.051037 -0.727684
3.10029 7.78013 14.06619 4.668196 0.002763 1.160338
4.72225 10.71249 14.65574 -3.486886 -0.044759 -2.346868
5.83811 8.26602 12.69647 -3.316532 4.716717 -1.923431
3.28451 9.88965 11.90734 -1.495279 -2.126320 3.578043
2.90998 6.55141 16.80050 -0.197104 -1.679897 -3.820293
0.31318 6.41677 15.16283 -1.780398 -0.539602 4.515937
3.33840 15.05780 5.60958 3.118523 -1.123866 -2.319658
2.44986 14.64965 0.89844 -3.918425 -0.196951 1.288369
5.13962 0.53887 5.29143 -4.357766 -0.985780 1.275188
5.27985 15.28032 3.15102 -0.464441 3.830391 1.077441
2.75407 0.01454 3.15502 0.373300 -3.852390 0.292659
2.36100 12.28266 6.13263 1.995778 2.989183 2.768897
16.84048 13.64753 7.62875 1.043315 -3.313991 -1.838659
3.09612 13.45025 13.37574 2.176083 1.417558 1.661739
4.92249 16.28093 14.17612 -3.737667 1.307241 -1.783320
4.86135 14.87224 11.14203 0.974964 2.176753 1.772321
2.21442 16.42344 12.53994 1.356208 -2.320645 -2.549798
2.05650 11.95401 16.04190 2.216790 3.626819 0.392331
16.70491 14.03880 16.42640 1.608558 -3.931084 -1.225579
6.17200 16.63197 0.52073 1.173125 3.156110 1.982530
9.56371 2.59748 5.26231 -0.729081 2.925297 4.260796
7.90399 2.31320 1.09489 -5.075156 0.394419 -4.224550
10.90978 5.49875 5.57828 -3.844259 -0.986195 0.428560
11.54402 3.33351 3.09638 0.816241 3.599178 0.249543
8.43375 4.95501 3.12308 0.251083 0.148638 0.285875
8.18467 1.43519 7.69363 -3.169362 2.421903 0.065023
5.29575 2.54475 7.90891 -2.061038 -10.078776 2.995630
5.98378 16.76536 8.90942 2.381971 1.338211 2.508016
8.83073 2.86996 13.42820 4.037208 -0.030911 0.456000
7.18007 2.09319 10.55988 -1.160590 2.858594 -2.609956
10.41324 5.75033 13.71932 -2.979821 -0.751031 -1.081422
11.67187 3.31834 11.87506 -1.215695 3.758916 -0.894247
8.97373 4.70686 11.01795 -2.116773 -2.590285 2.876699
8.15611 0.52162 15.38288 0.559238 3.912615 0.876190
6.13659 4.84074 0.50554 2.489385 2.213613 1.327840
8.95636 7.96430 5.66855 3.768435 0.318384 1.382488
6.46220 7.75742 1.65132 -0.218501 1.206679 -3.385471
10.80239 10.47236 6.67233 -2.668178 1.662237 -2.182249
11.26634 9.37703 3.68918 1.123985 -1.126195 3.848450
8.47927 5.58539 7.81808 1.609824 14.537506 7.370832
5.79201 7.00694 7.72111 1.615320 -3.603797 0.051453
6.14190 4.99895 9.87089 4.236960 -0.070123 1.192876
9.69441 8.94995 14.21043 -0.927139 -1.385227 -2.564074
7.89410 7.69967 10.21400 -3.539329 -0.193685 -0.682203
10.89120 11.70092 12.64716 -2.831094 -0.306890 2.343459
10.59865 9.00853 11.05258 0.991190 3.905811 1.720299
7.91855 10.46307 11.86057 1.480588 -3.940076 -0.074717
8.62929 6.65549 16.33865 -2.952151 0.829159 -1.844971
5.69600 7.35866 15.60703 -2.103845 -3.069190 2.252995
6.71273 2.66763 5.42924 4.224157 -2.636514 -1.781216
5.95774 1.15139 3.00883 3.012270 -6.240844 -0.715477
8.21827 12.02169 7.51901 1.083121 3.287675 -0.779793
5.12453 13.11509 7.61260 1.562319 0.594644 -2.604316
9.08557 14.33159 13.26521 4.316955 1.378403 -1.146845
7.57185 14.23340 9.61264 -3.138604 1.677188 -1.727231
10.64568 0.23991 13.46039 -4.030827 0.178875 0.020775
10.75604 15.37270 10.79665 1.584535 1.732128 3.079484
7.80020 16.73229 11.66716 0.787502 -3.539258 -1.254654
9.76985 12.43244 15.46786 -2.035013 2.113391 -3.004265
14.91616 2.59292 5.48840 3.789023 0.317241 -0.260800
13.57592 3.43789 0.49547 -3.133804 -0.796277 1.858276
16.95279 5.10869 5.28575 -3.634333 -0.004968 -0.963099
0.10940 2.79439 3.14178 -0.213088 3.905957 -0.042252
14.55284 4.95887 3.27794 -0.708137 -3.994443 -1.027871
14.97007 0.54161 8.06666 -0.805005 3.733383 -1.413049
13.04232 0.66184 10.66335 0.509013 -2.357102 -2.964267
14.62218 2.52341 13.26918 2.058994 1.708449 2.933047
13.77468 3.38917 9.23390 -2.162122 -1.824294 2.384929
14.32899 5.37092 14.80780 3.278463 0.846280 -1.170660
14.17249 5.35307 11.70606 -1.141739 -4.233128 1.348962
13.59584 0.74246 15.68652 1.448787 3.904893 0.039199
10.82655 2.62604 15.86258 0.698668 -3.220803 -1.182671
12.24263 6.00389 1.66434 4.157388 -0.878523 0.501154
16.88409 8.34135 5.74038 -4.020683 0.349418 -1.709350
14.02300 8.52315 2.48273 -3.239421 -2.549740 0.595546
16.58385 11.57463 5.45163 -3.703507 -0.997086 1.455691
16.25629 9.74165 3.09246 2.539371 1.876408 3.248385
13.95859 9.60552 5.33403 1.520377 -1.433097 -3.232976
10.73233 7.61645 8.16446 -0.463000 -3.541310 -3.675769
11.62446 5.77390 9.82057 3.128739 -2.670720 -0.011482
15.02462 8.54136 15.24399 4.068196 -1.127705 -1.506725
12.60515 9.01836 8.58958 -0.819287 0.869260 3.132739
16.92463 11.19933 15.34039 -3.826294 0.303102 -2.414974
0.84563 8.80239 13.65423 -2.194259 3.270114 -1.349291
15.20895 6.41653 0.51777 -2.712026 2.502270 -2.246598
14.83925 14.34021 5.32047 3.530144 -0.581380 0.612811
13.96596 15.20186 16.92339 -1.504984 -2.737361 1.260071
16.95540 0.05591 5.49098 -3.505087 0.029695 0.083864
0.48613 14.74204 3.40655 -0.411291 4.091246 -0.513379
15.00101 16.35662 2.83835 0.298691 -3.448385 1.017027
14.04462 11.93516 7.52383 0.570966 3.666016 0.096077
11.17291 13.54861 7.62040 0.731815 -3.937618 0.240060
11.95435 11.85668 10.15230 2.134294 -1.219344 -3.104674
16.20282 13.58025 13.32964 -1.782785 2.195129 2.823439
13.63235 14.61647 9.42130 -3.523297 -1.052453 1.194767
16.27035 16.78657 14.08446 -3.385975 0.454116 -0.989671
16.34814 15.64978 11.05644 1.873085 0.678627 3.580364
13.54020 15.32219 12.63891 2.475872 0.938573 -3.207860
14.17124 12.39089 15.48184 1.832472 3.636211 -0.019281
12.02998 14.28420 14.40026 -1.321028 -3.095400 2.006449
2.78069 4.86713 2.92226 -0.233675 -2.623069 0.341616
0.65163 12.32835 1.86325 0.534936 0.656760 -0.204234
5.25575 2.11731 15.97960 0.269783 -2.294989 -0.200664
6.02101 3.95671 7.17075 -2.971929 5.071928 -0.397113
0.61029 11.31152 11.92910 4.092487 0.220067 -0.792188
4.67195 13.55957 16.06377 0.020707 -0.031325 0.140058
2.13598 15.33879 9.62249 -1.522922 5.222089 1.189057
8.74877 10.79682 4.57994 0.874196 -3.726077 0.827553
8.65399 2.41480 3.14619 -0.632064 -3.112522 -0.222698
7.56207 14.93162 6.49919 1.751033 -2.204447 0.636638
11.91202 0.96135 1.27468 1.430095 -0.066139 -0.577888
12.55696 6.83262 4.65993 -8.164292 5.036031 -2.819556
13.56284 7.36763 10.09580 0.658624 -1.170047 -0.645957
13.63890 9.58173 11.43032 -3.535931 1.130088 0.589273
2.01879 3.93443 15.49289 -0.721013 1.128751 0.223632
0.80743 8.56633 10.60845 0.923374 -0.169225 1.112840
8.30272 4.36666 7.22001 3.132822 -2.826173 -1.144263
6.30872 10.13765 16.65698 -2.694308 -3.319083 -1.209237
8.18221 16.18086 2.73192 -0.200705 -1.167588 -3.254464
7.96864 16.99845 4.90768 -1.224074 2.142309 1.742889
4.06060 7.05481 9.69849 -1.878202 -0.083554 -0.250269
1.30517 3.16780 11.80159 2.105252 -1.096311 -0.667700
7.42031 6.80269 13.34884 1.804348 0.483647 1.307559
4.86829 9.23892 5.08026 -1.521996 -0.132569 1.088976
2.03187 9.37007 1.27379 -1.704291 -1.627801 0.498893
15.50789 6.31245 7.96805 0.211365 -0.657138 0.516600
1.59238 7.89380 7.66999 -0.895636 -1.237133 -0.302044
1.01840 10.76858 8.69573 -0.544505 0.820499 -0.739922
2.84538 13.68772 9.03120 2.950554 -6.683151 -3.023475
7.43323 10.75389 2.64653 -1.720534 -1.317164 -2.851989
7.04494 11.96950 0.19015 2.384027 5.087914 1.938297
9.76810 12.84060 4.73538 4.313483 5.887528 0.710033
8.09476 15.12767 16.16766 1.391176 -0.942390 0.588925
15.14194 13.10799 2.18920 0.740917 0.686645 -1.079383
5.32897 9.80812 9.85178 -0.241835 1.045971 0.669957
7.01102 12.79120 13.81970 -0.781910 -2.146260 -0.232065
12.11850 14.73109 2.60837 -0.606951 2.213811 0.765731
11.72540 1.30548 7.69616 0.760865 0.107194 -1.268620
0.10054 4.74576 13.15796 -3.084624 1.605417 1.697258
14.17850 6.67734 4.84290 13.130591 -0.755439 1.437925
15.30120 10.50456 12.58080 -0.241232 0.857666 4.611900
12.78585 8.35629 16.47374 0.822276 0.608885 -0.004484
11.62432 12.89904 0.35501 0.230505 0.183174 0.525653
3.27310 5.43682 2.15143 0.610020 0.183638 -0.691961
1.70127 12.45632 2.11348 1.563860 -0.623552 -0.247066
4.61900 2.40789 16.83560 0.027679 -0.203363 -0.081527
2.22157 5.58952 3.49800 -0.471915 0.274434 0.667317
0.26348 11.65916 1.10697 0.200827 -1.194495 -1.301923
5.57268 3.01501 15.46144 0.168847 0.320182 -0.268324
6.09579 8.98272 4.65993 0.627275 0.270280 -0.692110
2.27374 10.10157 0.18080 -0.254722 0.853560 -0.084499
15.01784 7.46976 8.52213 0.576977 0.007822 -0.946764
2.44016 8.88443 7.40695 0.890560 -0.103596 0.062286
2.02656 10.47115 9.57408 0.171607 1.021792 -0.648289
3.98494 12.96886 9.13406 0.831351 -1.507004 -0.660799
6.92584 12.00354 2.87611 -0.415585 -0.435513 0.042165
7.27681 12.54260 1.34556 1.164945 2.645634 0.547298
8.51202 13.23500 4.53432 -0.327920 -0.032921 0.334164
6.98573 15.69656 15.68553 -0.366896 -0.787045 -0.437320
14.43899 12.31348 2.95463 -1.308607 -0.153264 0.715974
5.89337 10.04137 8.65385 0.873088 -0.139422 0.048609
6.87718 13.93257 13.15560 0.290748 0.796916 0.338413
11.94671 13.48824 3.05012 0.643186 -0.463991 -0.033410
10.64785 1.03496 8.43071 -0.031013 -0.119412 0.924609
0.33604 5.84398 12.43103 -0.550299 0.399551 -0.233423
13.53753 5.52370 5.11876 3.726004 -2.425677 1.960026
16.00565 10.26093 11.50528 0.689507 -0.645525 -0.121871
11.49713 8.10457 16.36029 -1.023895 -0.701998 0.582237
11.73411 11.56512 0.27737 0.392038 -0.342503 -0.752130
6.96987 4.06254 6.72894 -1.958138 0.341815 -0.726751
6.04401 3.78954 8.24488 1.004586 2.277279 0.792102
5.55073 3.10483 6.66047 -0.027807 2.009028 -2.485932
16.97612 11.45985 12.73735 -0.354572 1.086377 1.293863
1.39010 12.07359 11.97290 0.433318 0.316143 -0.088403
0.07386 11.42081 11.01213 -0.259971 0.426247 -0.818903
5.73813 13.51400 15.74941 -1.043253 0.284237 0.055312
4.30276 14.60073 16.02960 -0.057141 -0.257637 -0.145263
4.61126 13.21165 0.10567 -0.077069 0.075382 -0.045901
1.48268 14.59128 9.19203 -2.510535 1.270967 0.517376
2.51737 16.01015 8.83704 -0.020591 0.190426 0.066042
2.98413 14.89064 10.15014 0.115112 1.914330 1.978719
7.85551 10.28080 4.27423 -0.265192 -1.180151 1.277070
8.47962 11.47029 5.34167 -1.265867 -0.467916 1.204804
9.16642 11.39263 3.74960 -0.384992 -1.645462 -0.062953
9.56650 2.39424 3.75446 -0.066320 -0.830519 -0.991791
8.81488 1.85448 2.21310 0.718275 0.052213 0.693001
8.41820 3.46087 2.99321 0.764747 0.091484 0.034127
6.93188 15.50662 7.13397 -1.479104 0.697553 1.473885
7.35057 14.07631 5.84314 -0.465659 -0.647098 0.061223
6.95934 15.45450 5.74412 -0.334763 0.360426 -0.438084
12.61658 1.13136 2.11679 -0.286754 -0.062574 -0.328664
10.93392 1.29966 1.52148 -0.989790 0.333828 0.371350
11.90027 16.89854 1.02331 -0.091026 -0.182881 -0.140076
13.03878 6.08084 3.98255 -3.640564 -0.144069 -2.192420
12.91074 6.75289 5.70763 -3.329591 0.701113 1.581660
11.46876 6.69219 4.67340 -0.913322 -0.578703 0.181608
14.08041 8.28351 9.96208 0.786802 0.270912 -0.662480
12.92363 7.42967 10.97567 -0.474925 -0.463921 -0.388435
14.24779 6.55744 10.20925 0.666768 -0.716527 0.339796
13.41654 10.09520 12.40829 -1.066127 -0.525767 -1.297202
13.80397 8.55605 11.62095 0.254297 -0.409931 0.983928
14.51748 9.99524 10.99808 -0.425931 0.167422 -1.752564
2.25135 4.21100 14.45902 -0.513477 -0.288159 0.375968
2.89569 3.58424 16.01491 0.125210 -0.071092 0.066521
1.26077 3.17693 15.51221 -0.905210 -0.196303 -0.178432
1.36370 7.62375 10.55139 -0.325172 -0.136578 0.234936
16.74025 8.36122 10.69008 -0.264080 -0.150255 0.023296
1.01594 9.07755 9.66041 -0.401166 -0.771184 0.515059
7.86981 5.13991 6.51475 -0.422882 -1.703899 -3.396687
7.70436 4.27788 8.14837 -0.344630 -2.833168 0.880219
9.42065 4.55566 7.40518 1.776054 -3.207554 -1.474596
5.66357 11.04431 16.41342 -0.072307 -2.352080 -0.473943
7.35607 10.34839 16.45077 0.232128 -1.662799 -0.644669
5.96011 9.31301 16.04828 -0.245500 -0.606299 -0.480915
8.72519 15.97139 1.80749 -0.038662 -0.259450 -0.445501
8.66602 0.01349 3.21077 0.282711 -0.134413 -0.961528
8.22961 15.31078 3.37411 0.465554 -0.455272 -0.208629
9.01857 16.92127 4.69589 0.612953 -0.276750 0.677175
7.41672 16.14602 4.49681 0.109464 0.617587 0.694916
7.81958 0.05680 5.97380 0.113623 0.243054 0.460180
4.82857 6.31877 9.81636 0.082053 -0.430117 0.420781
4.46057 7.89716 9.13810 -0.336174 -0.116543 0.148190
3.67524 7.34975 10.68122 0.076477 0.152459 0.014607
1.42580 2.09044 11.66441 0.354251 0.130683 -0.122230
1.60212 3.37028 12.84699 0.229339 -0.434332 -0.720997
0.27430 3.44554 11.62137 0.142478 -0.576674 -0.618416
6.56291 6.89939 14.03619 0.685857 -0.011873 -0.499666
7.43142 7.54017 12.53078 0.842666 -0.687545 0.639696
7.42686 5.85246 12.89307 0.150002 -1.266029 -0.335065
-----------------------------------------------------------------------------------
total drift: 0.037740 0.030038 -0.059644
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.6525633357 eV
energy without entropy= -1801.6055619705 energy(sigma->0) = -1801.63689621
d Force = 0.4882405E-01[ 0.488E-01, 0.489E-01] d Energy = 0.4883867E-01-0.146E-04
d Force =-0.2210420E-01[-0.222E-01,-0.220E-01] d Ewald =-0.2210446E-01 0.265E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.46E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 141 -------------------------------------------
--------------------------------------------
Iteration 141( 1) number of electron 1312.0000247 magnetization
--------------------------------------------
Iteration 141( 2) number of electron 1312.0000247 magnetization
--------------------------------------------
Iteration 141( 3) number of electron 1312.0000247 magnetization
--------------------------------------------
Iteration 141( 4) number of electron 1312.0000247 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.0548336 -505.5112070 -541.6276793 -5.4402273 -3.8750255 38.1062559
in kB -173.1821729 -164.8521465 -176.6300812 -1.7741113 -1.2636837 12.4268226
external PRESSURE = -171.5548002 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.46 kB
total pressure = -168.10 kB
Total+kin. -169.644 -161.274 -173.371 -2.138 -0.972 12.476
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12458 1.33956 16.78536 0.178691 -0.652998 0.028642
4.13655 1.63318 6.54914 -2.196729 -0.908320 -1.414798
1.37817 3.74704 1.97388 -1.186504 -0.291133 -0.706264
4.15796 4.05783 4.13569 0.889253 0.479349 1.280548
1.77547 1.76795 8.61788 -0.020499 0.950360 0.074030
4.08889 1.03153 14.66382 -0.945225 -0.752536 -1.344877
2.40374 4.12914 10.64664 0.756187 0.927336 -1.620445
4.57733 3.98460 13.03244 0.286642 -0.067685 -0.423070
1.39663 5.47952 16.38741 -1.164579 1.096147 0.714618
4.99665 5.44469 6.84318 -2.486691 1.418842 -1.083945
0.97883 10.59846 2.66089 -0.651785 -0.126233 2.231120
3.99504 10.73408 3.83862 -1.154490 1.017170 -1.803632
2.63159 6.34840 8.69357 0.754905 -2.382894 -0.130573
3.99889 6.59689 15.27480 -0.763568 0.341094 0.515186
1.39783 9.61854 12.04419 1.163542 -0.667960 1.735363
4.21314 9.19294 13.34054 -0.234096 0.333777 -0.618501
1.24216 13.26322 0.27365 -0.178842 1.175217 -0.986748
4.01005 13.25866 5.88242 -1.375288 -0.483189 -0.221419
1.52585 15.85452 2.12536 -0.318156 0.224639 -0.111583
4.10210 16.17364 4.30059 -0.327186 0.062070 -0.383623
1.48863 12.63325 7.77475 -0.659649 -0.298130 -3.276480
3.63263 12.44742 15.00144 -1.554320 -0.818827 -1.374848
1.20586 16.34062 10.87234 -2.754087 2.468784 2.561962
3.83418 15.29638 12.83425 -0.663123 -0.118542 0.255851
6.87729 1.21258 16.74729 0.846956 -0.854070 0.191960
8.16564 2.78572 6.40603 1.736459 -4.892015 -1.520155
7.01198 3.81158 2.00369 -0.676712 0.346807 -1.039772
10.05745 4.15639 4.24707 0.577208 -0.112788 -0.416254
6.64878 1.48714 8.77449 0.978865 -1.199175 1.343733
9.64260 1.56028 14.56458 0.079726 0.121541 -0.391586
7.18975 3.98512 11.03437 0.122938 -0.624016 0.462112
9.97827 4.17272 12.52857 0.302511 0.340417 0.185890
6.73057 6.66273 0.02250 0.720568 -0.256690 0.595641
9.77651 6.67471 6.79555 1.875197 2.898159 -0.248498
6.05807 9.64963 1.45666 -2.204885 -1.580925 0.377100
10.02175 9.58427 5.20865 0.989356 -0.444483 0.513576
7.09501 6.38553 8.92727 -1.878029 1.585350 1.411201
8.98851 7.03083 14.35668 2.019698 -0.051421 0.728640
6.78098 9.00723 11.19278 2.176101 0.104143 0.603807
9.74059 10.00015 12.45504 0.145919 -0.297784 -0.551629
8.04834 13.04886 15.66829 2.396398 0.979790 -0.795011
10.01610 12.21600 6.76482 0.461779 -0.227813 2.878859
6.37819 16.55789 2.34531 -1.583371 0.387542 -1.307010
7.28107 1.58602 4.11696 -1.983445 0.017521 0.054341
7.09495 13.61362 7.76548 0.346125 -1.828767 1.847024
10.46494 13.17182 13.93917 0.121320 -0.222099 0.239400
6.57850 15.69488 10.38930 0.717916 -0.886701 -0.499115
9.59355 15.92026 12.30676 0.415083 -0.352057 0.009223
12.48513 1.94910 16.78185 0.828170 1.011063 -1.358159
16.02520 1.43802 6.61688 0.299105 -0.088410 0.290922
12.97237 4.36976 2.17177 -0.668056 -0.472621 -1.635092
15.86347 3.83965 4.27354 1.266794 -0.261962 0.299876
13.43880 1.47140 8.95023 1.385218 0.182161 2.364978
15.24572 1.38165 14.76050 -0.693863 -0.551995 0.055161
12.79690 4.42387 10.67413 -0.639939 0.445334 -0.247168
14.98632 4.45739 13.25785 -2.387464 0.698281 0.209527
13.58982 7.26183 1.11559 0.666341 -0.905381 1.187718
15.95590 6.64954 5.90754 4.223834 0.595483 0.227384
12.95632 8.57878 4.05862 0.097903 4.210033 -2.345031
15.87486 9.80265 4.92843 0.625818 -0.328611 -0.961864
12.46971 7.05480 8.59760 -4.037869 2.335887 2.431934
15.51156 6.68313 15.65262 -0.392153 -0.350929 0.186802
12.18857 9.87535 10.26997 -2.334243 0.357156 -2.886800
16.31374 9.70915 14.27008 2.208760 -1.321441 2.303470
13.00934 13.74219 15.99137 1.311497 0.146761 -1.239463
15.55931 12.87026 6.47633 0.198270 0.628778 -0.058410
14.10115 14.92492 1.84153 0.287680 0.837344 -0.608355
16.05234 15.64042 4.31645 0.039541 -0.263586 -1.098582
12.71312 12.95827 8.67337 -0.714572 0.016044 0.387365
15.96063 12.85849 15.13213 0.235978 -0.358993 0.247751
12.74295 15.72391 10.85421 0.379170 0.537428 0.244093
15.55649 15.38910 12.82169 0.339186 -0.076450 -0.999126
0.33751 16.97278 1.02503 3.876822 0.437095 -0.149916
3.19478 3.00070 5.51130 3.790664 -1.113552 -0.590523
2.26175 2.50854 0.79691 -4.042828 -0.384029 0.844493
4.97388 5.57792 4.98563 -1.466206 -2.685314 1.977931
5.56267 2.98365 3.19553 -1.214056 7.104459 -0.487935
2.81767 0.57684 7.54386 0.197825 4.127605 0.342033
0.40369 2.59768 7.47587 0.049027 -3.890642 0.559910
0.91823 1.10181 10.22125 2.060813 -2.498387 -2.772324
3.98527 2.09292 12.97881 1.330219 1.947643 3.161459
3.04255 3.05496 9.23628 -3.839231 -0.947204 1.398502
4.06600 4.68818 14.77898 3.072303 3.331407 -3.348536
6.49465 4.10843 12.84461 -2.868764 -0.743784 -3.223897
3.80582 4.98182 11.62715 -0.744682 -3.928663 1.408069
2.18947 0.49712 15.28665 1.357611 2.516607 1.927815
16.54016 2.37306 15.99073 0.197444 -3.980657 -0.836407
0.42245 4.96786 0.90911 3.885341 -1.196938 -0.699620
4.81919 12.47121 4.30389 -3.010676 -1.142965 2.260281
4.24765 10.17298 1.98951 3.648207 0.764572 2.686493
2.09162 10.81452 4.20801 1.893603 -0.926005 -3.834799
3.25088 5.10914 7.45265 2.530683 3.282631 0.844355
1.46387 5.48667 9.85685 3.724810 -1.051381 -0.727735
3.10034 7.78016 14.06617 4.668367 0.002868 1.160676
4.72226 10.71254 14.65579 -3.486968 -0.044212 -2.346541
5.83806 8.26611 12.69639 -3.314269 4.714768 -1.922301
3.28451 9.88966 11.90735 -1.495269 -2.126708 3.578155
2.90997 6.55135 16.80044 -0.196718 -1.679268 -3.819396
0.31319 6.41676 15.16292 -1.780201 -0.539604 4.514247
3.33844 15.05785 5.60956 3.118136 -1.123791 -2.319977
2.44988 14.64957 0.89845 -3.918785 -0.196415 1.288158
5.13957 0.53895 5.29143 -4.357574 -0.985434 1.275275
5.27987 15.28036 3.15098 -0.464333 3.830413 1.077400
2.75410 0.01446 3.15493 0.372851 -3.852147 0.292873
2.36097 12.28268 6.13266 1.996049 2.988902 2.767792
16.84046 13.64748 7.62875 1.042493 -3.313613 -1.839345
3.09612 13.45029 13.37574 2.176115 1.417979 1.661563
4.92250 16.28100 14.17607 -3.738133 1.306770 -1.783179
4.86139 14.87224 11.14209 0.975074 2.176927 1.772527
2.21441 16.42341 12.53989 1.356687 -2.320489 -2.548677
2.05653 11.95401 16.04193 2.216391 3.626686 0.392521
16.70496 14.03875 16.42640 1.607632 -3.930836 -1.225874
6.17202 16.63203 0.52068 1.173135 3.156016 1.982892
9.56366 2.59749 5.26241 -0.727892 2.926166 4.256802
7.90397 2.31322 1.09481 -5.074854 0.395877 -4.222350
10.90976 5.49875 5.57823 -3.847148 -0.990737 0.427071
11.54402 3.33352 3.09636 0.813638 3.598658 0.250891
8.43376 4.95501 3.12312 0.251786 0.151039 0.287020
8.18469 1.43524 7.69370 -3.169458 2.421958 0.064015
5.29576 2.54466 7.90894 -2.057658 -10.075043 2.991820
5.98382 16.76549 8.90939 2.381749 1.337140 2.508713
8.83071 2.86999 13.42824 4.037313 -0.031081 0.456007
7.18005 2.09320 10.55988 -1.160886 2.858549 -2.610093
10.41324 5.75035 13.71931 -2.979611 -0.751358 -1.081611
11.67189 3.31837 11.87506 -1.215891 3.758876 -0.894002
8.97372 4.70682 11.01793 -2.116784 -2.589914 2.876871
8.15615 0.52167 15.38288 0.559406 3.912100 0.876120
6.13661 4.84072 0.50556 2.489746 2.212072 1.329446
8.95631 7.96426 5.66856 3.768547 0.317954 1.383005
6.46221 7.75745 1.65132 -0.219026 1.206140 -3.385222
10.80237 10.47238 6.67228 -2.667791 1.661944 -2.181127
11.26633 9.37702 3.68913 1.123957 -1.125553 3.849180
8.47919 5.58545 7.81815 1.604792 14.518079 7.361772
5.79200 7.00688 7.72113 1.615693 -3.603155 0.051745
6.14185 4.99897 9.87094 4.237594 -0.069803 1.192594
9.69440 8.94991 14.21047 -0.927233 -1.385060 -2.564687
7.89410 7.69969 10.21402 -3.539304 -0.193990 -0.682340
10.89124 11.70093 12.64718 -2.830984 -0.306254 2.343551
10.59863 9.00856 11.05256 0.991022 3.905824 1.720584
7.91854 10.46303 11.86050 1.480869 -3.939985 -0.074636
8.62932 6.65546 16.33860 -2.952532 0.829123 -1.845305
5.69600 7.35862 15.60700 -2.104055 -3.069177 2.253436
6.71280 2.66764 5.42926 4.223963 -2.637138 -1.782335
5.95781 1.15128 3.00877 3.011578 -6.236697 -0.714071
8.21832 12.02162 7.51896 1.083063 3.287609 -0.779082
5.12451 13.11509 7.61258 1.563332 0.594396 -2.604894
9.08558 14.33169 13.26520 4.316976 1.377791 -1.146622
7.57185 14.23337 9.61273 -3.138545 1.677493 -1.727224
10.64567 0.23993 13.46035 -4.030884 0.178620 0.020933
10.75606 15.37265 10.79675 1.584260 1.732067 3.079141
7.80018 16.73225 11.66715 0.787196 -3.539082 -1.254846
9.76978 12.43249 15.46780 -2.033814 2.113546 -3.004370
14.91624 2.59289 5.48839 3.788732 0.317312 -0.260841
13.57589 3.43783 0.49543 -3.133881 -0.796265 1.858419
16.95277 5.10866 5.28577 -3.631581 -0.008570 -0.963627
0.10949 2.79436 3.14186 -0.213290 3.906038 -0.043022
14.55284 4.95877 3.27792 -0.708415 -3.994734 -1.027431
14.97006 0.54157 8.06661 -0.804782 3.733507 -1.413083
13.04231 0.66181 10.66332 0.509098 -2.357114 -2.964071
14.62221 2.52344 13.26929 2.058693 1.707900 2.932676
13.77460 3.38919 9.23383 -2.161468 -1.824319 2.385055
14.32906 5.37092 14.80784 3.278100 0.846104 -1.171147
14.17251 5.35309 11.70606 -1.141931 -4.233419 1.349255
13.59576 0.74257 15.68652 1.448871 3.904147 0.039247
10.82657 2.62601 15.86263 0.698875 -3.220621 -1.182545
12.24263 6.00391 1.66438 4.157563 -0.879733 0.501018
16.88406 8.34130 5.74039 -4.019881 0.350951 -1.709305
14.02295 8.52323 2.48276 -3.238722 -2.549771 0.594857
16.58378 11.57470 5.45163 -3.703199 -0.997329 1.455623
16.25626 9.74166 3.09252 2.539448 1.876141 3.248232
13.95862 9.60546 5.33404 1.520260 -1.430543 -3.232632
10.73229 7.61642 8.16447 -0.463134 -3.540839 -3.675874
11.62447 5.77384 9.82057 3.128567 -2.670363 -0.011117
15.02468 8.54138 15.24399 4.068116 -1.127502 -1.506975
12.60515 9.01836 8.58957 -0.819234 0.869068 3.133004
16.92458 11.19934 15.34040 -3.826265 0.303541 -2.414906
0.84565 8.80239 13.65420 -2.194395 3.270125 -1.349073
15.20889 6.41654 0.51771 -2.711062 2.501917 -2.245906
14.83927 14.34018 5.32047 3.530078 -0.580811 0.612233
13.96594 15.20182 16.92351 -1.504916 -2.737138 1.259858
16.95538 0.05593 5.49098 -3.505289 0.029462 0.083572
0.48612 14.74212 3.40659 -0.411731 4.091015 -0.513327
15.00105 16.35653 2.83832 0.297732 -3.448339 1.016510
14.04457 11.93522 7.52385 0.570799 3.665484 0.095958
11.17291 13.54857 7.62038 0.731502 -3.937460 0.240461
11.95443 11.85671 10.15234 2.133743 -1.219643 -3.104716
16.20282 13.58030 13.32969 -1.783223 2.194774 2.823561
13.63228 14.61646 9.42127 -3.523206 -1.052467 1.194999
16.27028 16.78660 14.08439 -3.385941 0.453897 -0.989180
16.34812 15.64986 11.05644 1.872693 0.678142 3.581195
13.54021 15.32225 12.63884 2.475812 0.938132 -3.207371
14.17123 12.39092 15.48186 1.831608 3.637007 -0.019070
12.02994 14.28419 14.40026 -1.320379 -3.095580 2.006908
2.78075 4.86710 2.92229 -0.234765 -2.622728 0.340401
0.65174 12.32838 1.86325 0.534755 0.654637 -0.205711
5.25577 2.11726 15.97961 0.267056 -2.294069 -0.197788
6.02102 3.95688 7.17069 -2.977445 5.065732 -0.395200
0.61037 11.31154 11.92910 4.100055 0.219158 -0.797899
4.67190 13.55955 16.06369 0.023762 -0.027557 0.142990
2.13595 15.33887 9.62252 -1.519096 5.224253 1.191395
8.74882 10.79672 4.57999 0.877166 -3.727709 0.820037
8.65402 2.41472 3.14612 -0.629379 -3.112961 -0.222199
7.56208 14.93157 6.49917 1.749663 -2.205844 0.630337
11.91206 0.96136 1.27466 1.436463 -0.068264 -0.576875
12.55680 6.83258 4.65987 -8.169375 5.027203 -2.813061
13.56285 7.36760 10.09585 0.650329 -1.172736 -0.645293
13.63887 9.58171 11.43029 -3.542443 1.136639 0.595084
2.01878 3.93441 15.49281 -0.721644 1.132465 0.224274
0.80738 8.56633 10.60849 0.924295 -0.171712 1.109987
8.30279 4.36663 7.22001 3.137350 -2.813854 -1.140297
6.30874 10.13756 16.65696 -2.697980 -3.312980 -1.208525
8.18221 16.18092 2.73190 -0.200443 -1.169741 -3.257151
7.96864 16.99834 4.90776 -1.227953 2.144472 1.739273
4.06063 7.05477 9.69855 -1.882035 -0.081147 -0.250842
1.30527 3.16784 11.80153 2.106732 -1.097203 -0.662825
7.42025 6.80263 13.34887 1.804516 0.492106 1.309621
4.86835 9.23893 5.08020 -1.524369 -0.132237 1.090066
2.03191 9.37004 1.27387 -1.704518 -1.626740 0.497783
15.50786 6.31242 7.96806 0.209728 -0.652081 0.518526
1.59238 7.89379 7.66998 -0.895397 -1.237408 -0.301881
1.01837 10.76856 8.69571 -0.540590 0.819915 -0.736807
2.84544 13.68770 9.03118 2.955243 -6.684741 -3.020570
7.43323 10.75392 2.64652 -1.721226 -1.312539 -2.849722
7.04495 11.96953 0.19013 2.381150 5.082465 1.934843
9.76812 12.84061 4.73541 4.313626 5.885765 0.710321
8.09474 15.12771 16.16767 1.391399 -0.942725 0.588800
15.14192 13.10798 2.18912 0.743656 0.689160 -1.082381
5.32891 9.80811 9.85180 -0.240624 1.045673 0.668402
7.01106 12.79118 13.81974 -0.781248 -2.148524 -0.231398
12.11847 14.73111 2.60834 -0.606556 2.214045 0.765296
11.72540 1.30553 7.69615 0.760718 0.107678 -1.269078
0.10052 4.74581 13.15799 -3.081105 1.603141 1.696359
14.17857 6.67732 4.84292 13.130232 -0.751739 1.442801
15.30126 10.50457 12.58083 -0.244567 0.858777 4.615586
12.78586 8.35625 16.47375 0.825004 0.609761 -0.004302
11.62437 12.89907 0.35499 0.230232 0.182051 0.525292
3.27284 5.43700 2.15141 0.610922 0.183261 -0.692029
1.70148 12.45625 2.11334 1.562863 -0.624201 -0.247401
4.61900 2.40777 16.83578 0.029633 -0.203860 -0.084704
2.22150 5.58943 3.49795 -0.472286 0.274672 0.668321
0.26400 11.65886 1.10692 0.202223 -1.193061 -1.300931
5.57260 3.01496 15.46140 0.168882 0.320587 -0.268007
6.09571 8.98273 4.65977 0.629954 0.269656 -0.693157
2.27353 10.10174 0.18091 -0.254610 0.852592 -0.084075
15.01791 7.47002 8.52221 0.578742 0.002956 -0.948475
2.44022 8.88436 7.40699 0.890692 -0.103148 0.062169
2.02690 10.47133 9.57404 0.167445 1.021862 -0.651103
3.98509 12.96858 9.13386 0.826074 -1.505518 -0.661947
6.92579 12.00379 2.87600 -0.414064 -0.439554 0.041590
7.27682 12.54278 1.34537 1.165196 2.645806 0.549091
8.51206 13.23495 4.53429 -0.328949 -0.032525 0.334063
6.98559 15.69628 15.68549 -0.367062 -0.786188 -0.437153
14.43916 12.31348 2.95445 -1.311211 -0.156046 0.718847
5.89331 10.04140 8.65381 0.872347 -0.139709 0.050058
6.87683 13.93235 13.15550 0.290737 0.798895 0.337635
11.94678 13.48826 3.05004 0.642901 -0.464290 -0.033016
10.64791 1.03464 8.43064 -0.031035 -0.119652 0.924522
0.33571 5.84407 12.43100 -0.549802 0.399789 -0.233850
13.53788 5.52354 5.11908 3.723627 -2.417090 1.958557
16.00569 10.26099 11.50551 0.691872 -0.646687 -0.126531
11.49731 8.10428 16.36017 -1.026578 -0.702762 0.581837
11.73436 11.56514 0.27721 0.391697 -0.341319 -0.751732
6.96962 4.06248 6.72864 -1.951847 0.343600 -0.727122
6.04372 3.78990 8.24487 1.003624 2.274901 0.790130
5.55075 3.10512 6.66011 -0.028864 2.009144 -2.480809
16.97669 11.46008 12.73732 -0.362633 1.087218 1.303289
1.39026 12.07358 11.97278 0.433619 0.315185 -0.088926
0.07384 11.42102 11.01232 -0.261595 0.426188 -0.821694
5.73824 13.51408 15.74942 -1.046767 0.284539 0.055772
4.30260 14.60082 16.02986 -0.055681 -0.261282 -0.145803
4.61128 13.21149 0.10560 -0.076999 0.075702 -0.047301
1.48258 14.59147 9.19203 -2.507930 1.270350 0.517363
2.51748 16.01038 8.83711 -0.022039 0.188005 0.068054
2.98417 14.89110 10.15057 0.110072 1.913073 1.972326
7.85549 10.28082 4.27452 -0.266967 -1.181238 1.274087
8.47957 11.47007 5.34147 -1.267053 -0.460853 1.212165
9.16647 11.39268 3.74968 -0.385664 -1.647043 -0.062526
9.56653 2.39407 3.75450 -0.067166 -0.831884 -0.991784
8.81494 1.85420 2.21307 0.717545 0.054959 0.694684
8.41863 3.46098 2.99355 0.761483 0.089794 0.030634
6.93189 15.50652 7.13391 -1.480545 0.698633 1.475325
7.35058 14.07603 5.84323 -0.465222 -0.643950 0.062923
6.95925 15.45451 5.74400 -0.332158 0.357370 -0.434954
12.61679 1.13134 2.11682 -0.289669 -0.063106 -0.331289
10.93411 1.29984 1.52126 -0.993977 0.334778 0.373365
11.90028 16.89852 1.02325 -0.091432 -0.181672 -0.139600
13.03853 6.08060 3.98226 -3.638549 -0.137534 -2.182703
12.91030 6.75317 5.70787 -3.329473 0.701645 1.566980
11.46851 6.69214 4.67356 -0.906611 -0.576519 0.176124
14.08034 8.28331 9.96211 0.790140 0.277300 -0.662851
12.92346 7.42966 10.97562 -0.473942 -0.463113 -0.388737
14.24760 6.55741 10.20938 0.669381 -0.719193 0.339854
13.41625 10.09526 12.40838 -1.063419 -0.527365 -1.301429
13.80423 8.55630 11.62115 0.254336 -0.418042 0.984223
14.51723 9.99524 10.99804 -0.419958 0.171088 -1.753861
2.25124 4.21116 14.45898 -0.512599 -0.288472 0.375742
2.89557 3.58436 16.01499 0.127625 -0.072163 0.066612
1.26081 3.17697 15.51215 -0.906957 -0.198155 -0.178449
1.36379 7.62380 10.55102 -0.326275 -0.135656 0.237014
16.74021 8.36108 10.68997 -0.263376 -0.150092 0.023391
1.01600 9.07742 9.66038 -0.401753 -0.769310 0.515246
7.86955 5.13974 6.51421 -0.416925 -1.706045 -3.386344
7.70420 4.27718 8.14841 -0.337719 -2.826123 0.874771
9.42130 4.55539 7.40486 1.761406 -3.203198 -1.473779
5.66315 11.04417 16.41314 -0.066338 -2.355016 -0.471031
7.35606 10.34824 16.45052 0.231412 -1.661653 -0.644183
5.95997 9.31280 16.04853 -0.244995 -0.606397 -0.481615
8.72526 15.97145 1.80749 -0.039395 -0.259728 -0.445497
8.66623 0.01338 3.21060 0.283446 -0.130933 -0.958030
8.22959 15.31084 3.37401 0.465673 -0.456578 -0.207464
9.01850 16.92119 4.69616 0.616013 -0.277512 0.675243
7.41655 16.14603 4.49681 0.110302 0.617602 0.694846
7.81946 0.05679 5.97378 0.113017 0.242913 0.462977
4.82855 6.31884 9.81640 0.084928 -0.433288 0.421183
4.46052 7.89695 9.13786 -0.335908 -0.115412 0.149456
3.67515 7.34963 10.68128 0.077413 0.153182 0.013422
1.42577 2.09041 11.66457 0.353442 0.130932 -0.123584
1.60253 3.37001 12.84698 0.227355 -0.432316 -0.721759
0.27448 3.44565 11.62131 0.139244 -0.575743 -0.617986
6.56296 6.89942 14.03643 0.686286 -0.011079 -0.502340
7.43185 7.53984 12.53049 0.840051 -0.686937 0.641503
7.42679 5.85258 12.89317 0.149819 -1.273961 -0.337466
-----------------------------------------------------------------------------------
total drift: 0.039104 0.032453 -0.061281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.7016838262 eV
energy without entropy= -1801.6548810169 energy(sigma->0) = -1801.68608289
d Force = 0.4913647E-01[ 0.491E-01, 0.492E-01] d Energy = 0.4912049E-01 0.160E-04
d Force =-0.2165356E-01[-0.218E-01,-0.215E-01] d Ewald =-0.2165364E-01 0.844E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.46E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 142 -------------------------------------------
--------------------------------------------
Iteration 142( 1) number of electron 1312.0000248 magnetization
--------------------------------------------
Iteration 142( 2) number of electron 1312.0000248 magnetization
--------------------------------------------
Iteration 142( 3) number of electron 1312.0000248 magnetization
--------------------------------------------
Iteration 142( 4) number of electron 1312.0000248 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.1355214 -505.6026664 -541.6927387 -5.4225872 -3.8955911 38.0675146
in kB -173.2084860 -164.8819723 -176.6512977 -1.7683587 -1.2703903 12.4141887
external PRESSURE = -171.5805853 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.47 kB
total pressure = -168.11 kB
Total+kin. -169.660 -161.289 -173.384 -2.135 -0.977 12.465
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12459 1.33950 16.78538 0.178626 -0.651756 0.028163
4.13651 1.63317 6.54916 -2.194292 -0.907325 -1.413423
1.37813 3.74701 1.97388 -1.185920 -0.291166 -0.705916
4.15794 4.05783 4.13566 0.890367 0.479126 1.280875
1.77546 1.76796 8.61793 -0.020508 0.949874 0.073573
4.08884 1.03152 14.66383 -0.944810 -0.752536 -1.344349
2.40375 4.12910 10.64663 0.757343 0.928717 -1.621752
4.57727 3.98462 13.03239 0.287269 -0.067626 -0.422394
1.39665 5.47951 16.38745 -1.164813 1.095438 0.713512
4.99667 5.44466 6.84314 -2.487647 1.420924 -1.084455
0.97882 10.59848 2.66089 -0.651211 -0.126258 2.232221
3.99506 10.73410 3.83863 -1.154946 1.017218 -1.804091
2.63161 6.34844 8.69358 0.754723 -2.384451 -0.130537
3.99890 6.59692 15.27480 -0.763710 0.339906 0.514817
1.39778 9.61852 12.04415 1.164624 -0.667405 1.735925
4.21315 9.19291 13.34057 -0.234409 0.334026 -0.619957
1.24213 13.26321 0.27364 -0.177998 1.175102 -0.986270
4.01008 13.25865 5.88239 -1.375374 -0.483012 -0.221662
1.52582 15.85452 2.12534 -0.316725 0.225016 -0.111804
4.10203 16.17362 4.30058 -0.326416 0.061975 -0.383811
1.48865 12.63325 7.77470 -0.662619 -0.297270 -3.276431
3.63267 12.44744 15.00144 -1.555317 -0.819634 -1.375862
1.20589 16.34061 10.87234 -2.755964 2.468966 2.564334
3.83412 15.29643 12.83427 -0.662651 -0.118674 0.255698
6.87724 1.21259 16.74731 0.847532 -0.854249 0.191682
8.16565 2.78569 6.40598 1.737393 -4.890798 -1.517472
7.01199 3.81155 2.00367 -0.674964 0.345992 -1.038926
10.05741 4.15639 4.24705 0.577710 -0.112148 -0.415417
6.64873 1.48713 8.77454 0.978244 -1.197417 1.341704
9.64256 1.56031 14.56458 0.079053 0.120933 -0.391444
7.18975 3.98512 11.03438 0.122893 -0.624506 0.462110
9.97831 4.17272 12.52856 0.302385 0.340657 0.186145
6.73057 6.66274 0.02250 0.720997 -0.256505 0.596069
9.77650 6.67475 6.79554 1.872820 2.895810 -0.247610
6.05805 9.64961 1.45669 -2.203870 -1.580120 0.376515
10.02173 9.58427 5.20870 0.990427 -0.444581 0.513141
7.09501 6.38554 8.92734 -1.876789 1.582991 1.408587
8.98846 7.03081 14.35671 2.020185 -0.052296 0.729375
6.78099 9.00722 11.19276 2.175216 0.104364 0.604521
9.74062 10.00011 12.45499 0.145081 -0.298625 -0.551493
8.04834 13.04886 15.66834 2.395094 0.981196 -0.794932
10.01609 12.21602 6.76492 0.461182 -0.228412 2.877115
6.37817 16.55789 2.34531 -1.582942 0.387634 -1.307348
7.28108 1.58604 4.11697 -1.982611 0.015446 0.053870
7.09492 13.61355 7.76549 0.346621 -1.828600 1.846881
10.46497 13.17186 13.93912 0.118741 -0.222725 0.238333
6.57854 15.69492 10.38929 0.718344 -0.887054 -0.498560
9.59352 15.92022 12.30679 0.415783 -0.351002 0.008415
12.48513 1.94910 16.78182 0.828973 1.012284 -1.359575
16.02524 1.43800 6.61686 0.298772 -0.088083 0.291883
12.97234 4.36974 2.17174 -0.668023 -0.471478 -1.634836
15.86346 3.83965 4.27356 1.268065 -0.260239 0.300544
13.43883 1.47138 8.95020 1.384838 0.182003 2.365371
15.24571 1.38164 14.76046 -0.693455 -0.550784 0.054770
12.79689 4.42392 10.67412 -0.640534 0.444998 -0.247539
14.98630 4.45737 13.25786 -2.387211 0.698061 0.210268
13.58988 7.26185 1.11561 0.665896 -0.905537 1.188009
15.95593 6.64959 5.90757 4.218629 0.591777 0.220638
12.95634 8.57882 4.05868 0.099883 4.201862 -2.341808
15.87490 9.80260 4.92845 0.624311 -0.328991 -0.962039
12.46964 7.05485 8.59758 -4.035422 2.334869 2.430029
15.51158 6.68314 15.65258 -0.392399 -0.350986 0.187529
12.18856 9.87537 10.26995 -2.334231 0.357471 -2.887020
16.31379 9.70914 14.27005 2.208335 -1.322677 2.303624
13.00934 13.74218 15.99135 1.312610 0.147377 -1.241751
15.55932 12.87023 6.47632 0.199001 0.627963 -0.056490
14.10119 14.92490 1.84150 0.289860 0.838098 -0.608421
16.05236 15.64040 4.31649 0.041677 -0.264194 -1.097049
12.71308 12.95828 8.67341 -0.713895 0.016308 0.387239
15.96060 12.85848 15.13211 0.239565 -0.359008 0.246890
12.74297 15.72389 10.85420 0.378973 0.537527 0.243861
15.55650 15.38911 12.82170 0.339123 -0.075198 -1.000192
0.33752 16.97278 1.02506 3.876480 0.436453 -0.149862
3.19483 3.00075 5.51133 3.790085 -1.113849 -0.590394
2.26168 2.50852 0.79686 -4.042446 -0.384403 0.844513
4.97387 5.57783 4.98565 -1.466583 -2.684449 1.977027
5.56260 2.98372 3.19557 -1.213802 7.102433 -0.487693
2.81769 0.57686 7.54385 0.198057 4.127895 0.341818
0.40370 2.59760 7.47594 0.048956 -3.890152 0.559386
0.91819 1.10178 10.22124 2.061407 -2.499041 -2.771563
3.98528 2.09292 12.97884 1.329827 1.947928 3.161055
3.04253 3.05494 9.23631 -3.839233 -0.946995 1.398298
4.06601 4.68829 14.77897 3.071667 3.331115 -3.348304
6.49460 4.10842 12.84459 -2.868649 -0.743634 -3.224053
3.80577 4.98183 11.62720 -0.744446 -3.928770 1.407702
2.18950 0.49710 15.28662 1.357652 2.516462 1.927771
16.54024 2.37305 15.99069 0.197151 -3.980974 -0.836050
0.42250 4.96786 0.90912 3.884829 -1.196873 -0.699141
4.81917 12.47125 4.30394 -3.010776 -1.142932 2.260600
4.24761 10.17304 1.98957 3.648058 0.764304 2.686543
2.09163 10.81453 4.20797 1.893371 -0.925926 -3.833867
3.25086 5.10918 7.45264 2.530760 3.282543 0.844359
1.46389 5.48668 9.85688 3.724421 -1.051620 -0.727826
3.10039 7.78019 14.06616 4.668351 0.003030 1.160655
4.72227 10.71260 14.65583 -3.487265 -0.043708 -2.346725
5.83800 8.26621 12.69631 -3.312175 4.712910 -1.921415
3.28451 9.88968 11.90735 -1.495396 -2.127222 3.578260
2.90995 6.55129 16.80037 -0.196438 -1.678598 -3.818684
0.31320 6.41676 15.16302 -1.780348 -0.539467 4.513571
3.33849 15.05790 5.60955 3.117493 -1.123691 -2.320119
2.44990 14.64949 0.89846 -3.919512 -0.195791 1.287934
5.13952 0.53903 5.29143 -4.357542 -0.985063 1.275750
5.27989 15.28039 3.15094 -0.464208 3.829917 1.077382
2.75413 0.01439 3.15485 0.371875 -3.851810 0.293262
2.36094 12.28270 6.13268 1.996260 2.988414 2.767940
16.84044 13.64743 7.62875 1.041723 -3.313241 -1.840242
3.09612 13.45033 13.37575 2.176181 1.418415 1.661105
4.92250 16.28108 14.17602 -3.738831 1.306273 -1.783316
4.86142 14.87225 11.14216 0.974515 2.177101 1.772215
2.21440 16.42338 12.53984 1.357000 -2.320407 -2.548485
2.05656 11.95400 16.04195 2.215822 3.626801 0.392544
16.70501 14.03871 16.42640 1.605898 -3.930672 -1.226241
6.17204 16.63209 0.52064 1.173010 3.155503 1.983058
9.56361 2.59749 5.26250 -0.727203 2.925521 4.254214
7.90394 2.31324 1.09474 -5.074500 0.396126 -4.220922
10.90973 5.49874 5.57817 -3.848180 -0.992718 0.429374
11.54401 3.33354 3.09635 0.813724 3.597788 0.250869
8.43378 4.95501 3.12315 0.251821 0.150054 0.287529
8.18470 1.43530 7.69378 -3.169612 2.421722 0.063471
5.29577 2.54456 7.90897 -2.055043 -10.073566 2.989560
5.98386 16.76561 8.90936 2.381403 1.335978 2.509669
8.83070 2.87002 13.42829 4.037532 -0.031189 0.455811
7.18002 2.09322 10.55988 -1.161280 2.858522 -2.610348
10.41324 5.75037 13.71931 -2.979478 -0.751531 -1.081902
11.67192 3.31840 11.87505 -1.215967 3.758924 -0.894032
8.97370 4.70677 11.01791 -2.116897 -2.589480 2.876916
8.15618 0.52172 15.38288 0.559523 3.911852 0.875909
6.13663 4.84071 0.50558 2.489542 2.212054 1.329601
8.95626 7.96422 5.66858 3.768972 0.317340 1.383998
6.46223 7.75748 1.65131 -0.219611 1.205501 -3.385008
10.80236 10.47240 6.67222 -2.666994 1.661351 -2.179801
11.26632 9.37702 3.68907 1.124930 -1.125087 3.849815
8.47911 5.58552 7.81821 1.599925 14.499348 7.353543
5.79199 7.00682 7.72115 1.615857 -3.602298 0.052280
6.14180 4.99898 9.87099 4.238032 -0.069364 1.192355
9.69439 8.94987 14.21051 -0.927176 -1.384566 -2.565256
7.89409 7.69971 10.21404 -3.539224 -0.194254 -0.682526
10.89128 11.70093 12.64720 -2.830587 -0.305203 2.344061
10.59861 9.00859 11.05254 0.990702 3.905688 1.720926
7.91853 10.46299 11.86044 1.481099 -3.939771 -0.074531
8.62935 6.65544 16.33855 -2.952751 0.829237 -1.845808
5.69599 7.35858 15.60697 -2.104357 -3.068879 2.253339
6.71286 2.66765 5.42929 4.222440 -2.637441 -1.783448
5.95788 1.15116 3.00871 3.010835 -6.232949 -0.712950
8.21837 12.02155 7.51890 1.082892 3.287759 -0.778193
5.12449 13.11510 7.61255 1.562403 0.593901 -2.603543
9.08560 14.33178 13.26520 4.317271 1.376616 -1.146203
7.57184 14.23334 9.61282 -3.138904 1.677989 -1.727087
10.64565 0.23995 13.46032 -4.030881 0.178185 0.020992
10.75608 15.37260 10.79685 1.583919 1.732032 3.079150
7.80016 16.73221 11.66715 0.786858 -3.539080 -1.255062
9.76972 12.43254 15.46773 -2.031116 2.113198 -3.004029
14.91632 2.59286 5.48837 3.788081 0.317022 -0.260694
13.57586 3.43777 0.49540 -3.134065 -0.796865 1.858410
16.95276 5.10862 5.28580 -3.629523 -0.011399 -0.963616
0.10958 2.79432 3.14194 -0.213724 3.905937 -0.043438
14.55283 4.95868 3.27789 -0.708249 -3.993969 -1.026154
14.97006 0.54154 8.06655 -0.804474 3.733511 -1.413357
13.04230 0.66177 10.66328 0.509271 -2.356954 -2.964373
14.62224 2.52346 13.26940 2.058426 1.707358 2.932063
13.77452 3.38922 9.23377 -2.160856 -1.824261 2.384935
14.32912 5.37091 14.80788 3.277905 0.846151 -1.171675
14.17254 5.35310 11.70605 -1.142013 -4.233511 1.349208
13.59568 0.74267 15.68652 1.448752 3.903038 0.039717
10.82660 2.62598 15.86268 0.699465 -3.220809 -1.181993
12.24263 6.00393 1.66442 4.157859 -0.880224 0.500666
16.88402 8.34125 5.74039 -4.019334 0.351994 -1.709033
14.02289 8.52332 2.48280 -3.237727 -2.549688 0.594445
16.58371 11.57477 5.45162 -3.702836 -0.997311 1.455505
16.25624 9.74168 3.09258 2.539125 1.875934 3.248234
13.95865 9.60539 5.33405 1.520118 -1.428852 -3.232071
10.73225 7.61639 8.16447 -0.463695 -3.540714 -3.675422
11.62449 5.77378 9.82057 3.128556 -2.670015 -0.010666
15.02475 8.54140 15.24400 4.068084 -1.127380 -1.507056
12.60515 9.01837 8.58957 -0.819084 0.867826 3.133089
16.92453 11.19936 15.34040 -3.826557 0.304320 -2.414649
0.84567 8.80239 13.65417 -2.194290 3.270092 -1.348984
15.20882 6.41656 0.51765 -2.710296 2.501683 -2.245020
14.83929 14.34015 5.32047 3.529650 -0.579575 0.610854
13.96592 15.20179 16.92362 -1.505571 -2.737389 1.260401
16.95536 0.05594 5.49098 -3.505888 0.028986 0.083079
0.48612 14.74220 3.40663 -0.413148 4.090638 -0.513013
15.00108 16.35644 2.83828 0.295373 -3.448760 1.015802
14.04452 11.93528 7.52387 0.570933 3.665090 0.095525
11.17291 13.54854 7.62035 0.731441 -3.937147 0.240640
11.95452 11.85674 10.15238 2.133093 -1.220051 -3.104614
16.20282 13.58035 13.32973 -1.783906 2.194221 2.824103
13.63221 14.61644 9.42123 -3.522997 -1.052330 1.195150
16.27022 16.78663 14.08432 -3.385959 0.453546 -0.988585
16.34809 15.64994 11.05643 1.873047 0.677674 3.581223
13.54021 15.32232 12.63877 2.475901 0.937580 -3.206729
14.17122 12.39094 15.48188 1.829368 3.637768 -0.018004
12.02990 14.28417 14.40027 -1.319026 -3.096157 2.008941
2.78080 4.86706 2.92231 -0.236163 -2.622356 0.339411
0.65186 12.32841 1.86325 0.534296 0.652961 -0.207092
5.25578 2.11722 15.97962 0.264285 -2.293131 -0.195146
6.02104 3.95705 7.17063 -2.983211 5.059901 -0.393827
0.61046 11.31155 11.92910 4.107659 0.217858 -0.804459
4.67185 13.55954 16.06360 0.026556 -0.023769 0.145617
2.13593 15.33896 9.62255 -1.508293 5.212931 1.181901
8.74886 10.79663 4.58004 0.879704 -3.730094 0.812937
8.65406 2.41465 3.14605 -0.626826 -3.113691 -0.221612
7.56210 14.93151 6.49916 1.747928 -2.207376 0.624187
11.91211 0.96137 1.27465 1.443011 -0.070967 -0.575389
12.55664 6.83253 4.65981 -8.173613 5.018892 -2.806192
13.56287 7.36758 10.09591 0.641623 -1.175389 -0.645277
13.63885 9.58168 11.43026 -3.546972 1.142482 0.601088
2.01877 3.93439 15.49274 -0.722398 1.136116 0.224740
0.80733 8.56634 10.60853 0.925245 -0.174231 1.107081
8.30286 4.36661 7.22001 3.141580 -2.801656 -1.136498
6.30875 10.13748 16.65695 -2.702008 -3.307416 -1.208296
8.18220 16.18099 2.73189 -0.200067 -1.172018 -3.259411
7.96863 16.99824 4.90785 -1.231686 2.146163 1.735645
4.06067 7.05473 9.69861 -1.886028 -0.078603 -0.251398
1.30537 3.16789 11.80146 2.107895 -1.099142 -0.658787
7.42019 6.80257 13.34890 1.804653 0.500620 1.311458
4.86842 9.23893 5.08015 -1.527356 -0.131806 1.091627
2.03194 9.37000 1.27395 -1.704788 -1.625402 0.496859
15.50784 6.31238 7.96807 0.208445 -0.646907 0.520011
1.59238 7.89379 7.66998 -0.895151 -1.237665 -0.301572
1.01834 10.76855 8.69568 -0.535779 0.819616 -0.733324
2.84551 13.68767 9.03115 2.947343 -6.666039 -3.014062
7.43323 10.75394 2.64652 -1.722312 -1.307850 -2.847611
7.04496 11.96956 0.19011 2.378759 5.077751 1.930884
9.76814 12.84062 4.73544 4.314072 5.884894 0.710641
8.09473 15.12775 16.16767 1.391737 -0.943238 0.588222
15.14189 13.10798 2.18903 0.745837 0.691727 -1.085335
5.32886 9.80809 9.85183 -0.239735 1.045768 0.666814
7.01111 12.79115 13.81977 -0.780475 -2.150563 -0.231082
12.11845 14.73113 2.60830 -0.606496 2.213129 0.764901
11.72540 1.30559 7.69613 0.760669 0.108004 -1.269393
0.10051 4.74586 13.15802 -3.079358 1.601877 1.695092
14.17864 6.67730 4.84294 13.129517 -0.747904 1.448860
15.30131 10.50457 12.58085 -0.249050 0.860718 4.617173
12.78588 8.35622 16.47376 0.828086 0.611485 -0.004288
11.62442 12.89909 0.35498 0.229640 0.179817 0.525541
3.27259 5.43717 2.15139 0.611752 0.182889 -0.692063
1.70170 12.45619 2.11320 1.561752 -0.624870 -0.247760
4.61900 2.40764 16.83596 0.031667 -0.204431 -0.088074
2.22142 5.58933 3.49789 -0.472665 0.274844 0.669365
0.26452 11.65857 1.10686 0.203757 -1.191806 -1.300042
5.57252 3.01492 15.46136 0.168806 0.320762 -0.267579
6.09562 8.98274 4.65961 0.632624 0.269045 -0.694129
2.27331 10.10191 0.18102 -0.254519 0.851692 -0.083634
15.01799 7.47028 8.52230 0.580322 -0.001953 -0.950294
2.44028 8.88430 7.40704 0.890819 -0.102681 0.062070
2.02723 10.47150 9.57400 0.163395 1.021984 -0.653799
3.98525 12.96831 9.13365 0.826229 -1.500181 -0.659376
6.92573 12.00404 2.87589 -0.412512 -0.443671 0.040875
7.27683 12.54296 1.34517 1.165428 2.646063 0.550915
8.51211 13.23491 4.53427 -0.329713 -0.032192 0.333925
6.98545 15.69599 15.68545 -0.367039 -0.785370 -0.436949
14.43932 12.31348 2.95427 -1.313837 -0.158924 0.721853
5.89326 10.04143 8.65377 0.871543 -0.139914 0.051475
6.87648 13.93213 13.15541 0.290863 0.800672 0.336884
11.94685 13.48829 3.04996 0.642504 -0.464789 -0.032030
10.64797 1.03432 8.43057 -0.031005 -0.119937 0.924386
0.33539 5.84416 12.43096 -0.549507 0.399609 -0.233824
13.53824 5.52337 5.11940 3.721461 -2.407855 1.957238
16.00573 10.26105 11.50575 0.694405 -0.647900 -0.131611
11.49749 8.10400 16.36005 -1.029264 -0.703455 0.581410
11.73461 11.56517 0.27704 0.391375 -0.340551 -0.751023
6.96938 4.06242 6.72835 -1.945648 0.345484 -0.727400
6.04343 3.79025 8.24487 1.002719 2.272436 0.787693
5.55077 3.10542 6.65974 -0.029562 2.010218 -2.475391
16.97726 11.46032 12.73729 -0.370947 1.088102 1.313055
1.39042 12.07356 11.97266 0.433856 0.314368 -0.089376
0.07381 11.42124 11.01252 -0.263010 0.426124 -0.824463
5.73835 13.51416 15.74942 -1.050423 0.284855 0.056266
4.30244 14.60092 16.03011 -0.054196 -0.265080 -0.146392
4.61130 13.21133 0.10553 -0.076964 0.076082 -0.048909
1.48247 14.59167 9.19202 -2.509078 1.265931 0.514721
2.51758 16.01061 8.83719 -0.023087 0.186175 0.069024
2.98421 14.89157 10.15100 0.113028 1.906623 1.969537
7.85547 10.28084 4.27481 -0.268458 -1.182543 1.271583
8.47953 11.46984 5.34127 -1.268134 -0.453682 1.219815
9.16652 11.39273 3.74977 -0.386185 -1.648464 -0.062298
9.56655 2.39390 3.75453 -0.068066 -0.833021 -0.991742
8.81500 1.85391 2.21303 0.716710 0.057823 0.696323
8.41905 3.46110 2.99389 0.758432 0.088959 0.027330
6.93190 15.50641 7.13385 -1.481870 0.700012 1.476912
7.35059 14.07575 5.84332 -0.464574 -0.640935 0.064388
6.95917 15.45452 5.74389 -0.329976 0.354260 -0.431875
12.61700 1.13132 2.11684 -0.292634 -0.063644 -0.333815
10.93429 1.30003 1.52104 -0.997904 0.335601 0.375406
11.90028 16.89850 1.02320 -0.091871 -0.180289 -0.139184
13.03827 6.08037 3.98197 -3.636341 -0.130830 -2.173055
12.90986 6.75346 5.70812 -3.329219 0.702341 1.552592
11.46826 6.69209 4.67373 -0.899437 -0.574272 0.170803
14.08027 8.28310 9.96214 0.793603 0.283600 -0.663170
12.92330 7.42965 10.97557 -0.472933 -0.462300 -0.389065
14.24741 6.55737 10.20952 0.672042 -0.721944 0.339799
13.41595 10.09532 12.40847 -1.060724 -0.528539 -1.304770
13.80450 8.55656 11.62135 0.254412 -0.426090 0.984434
14.51699 9.99523 10.99799 -0.413818 0.174691 -1.755362
2.25113 4.21131 14.45895 -0.511732 -0.288822 0.375502
2.89545 3.58447 16.01507 0.129997 -0.073225 0.066691
1.26085 3.17701 15.51209 -0.908677 -0.199986 -0.178483
1.36387 7.62384 10.55065 -0.327334 -0.134822 0.239061
16.74016 8.36094 10.68987 -0.262727 -0.149933 0.023488
1.01606 9.07728 9.66036 -0.402284 -0.767346 0.515305
7.86928 5.13957 6.51367 -0.410680 -1.708480 -3.375785
7.70404 4.27648 8.14845 -0.330766 -2.819011 0.869254
9.42195 4.55511 7.40454 1.746631 -3.198800 -1.472909
5.66274 11.04404 16.41286 -0.060300 -2.357975 -0.468158
7.35605 10.34809 16.45027 0.230441 -1.660612 -0.643731
5.95983 9.31258 16.04879 -0.244593 -0.606436 -0.482155
8.72533 15.97151 1.80748 -0.040300 -0.259953 -0.445380
8.66644 0.01327 3.21043 0.284008 -0.127574 -0.954551
8.22957 15.31089 3.37391 0.465729 -0.457578 -0.206403
9.01844 16.92112 4.69642 0.619009 -0.278303 0.673400
7.41638 16.14605 4.49681 0.111300 0.617840 0.694851
7.81934 0.05679 5.97376 0.112410 0.242804 0.465695
4.82852 6.31892 9.81645 0.087826 -0.436467 0.421598
4.46048 7.89674 9.13762 -0.335655 -0.114223 0.150693
3.67506 7.34952 10.68134 0.078290 0.153932 0.012262
1.42574 2.09038 11.66473 0.352961 0.131312 -0.124999
1.60294 3.36974 12.84696 0.225074 -0.430385 -0.722863
0.27465 3.44576 11.62125 0.137082 -0.575114 -0.617338
6.56301 6.89945 14.03667 0.686670 -0.010274 -0.504976
7.43227 7.53951 12.53020 0.837446 -0.686273 0.643196
7.42671 5.85270 12.89328 0.149667 -1.281895 -0.339900
-----------------------------------------------------------------------------------
total drift: 0.038496 0.030137 -0.058432
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.7511233637 eV
energy without entropy= -1801.7037878468 energy(sigma->0) = -1801.73534486
d Force = 0.4944634E-01[ 0.494E-01, 0.495E-01] d Energy = 0.4943954E-01 0.680E-05
d Force =-0.2121007E-01[-0.213E-01,-0.211E-01] d Ewald =-0.2121018E-01 0.106E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.46E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 143 -------------------------------------------
--------------------------------------------
Iteration 143( 1) number of electron 1312.0000248 magnetization
--------------------------------------------
Iteration 143( 2) number of electron 1312.0000248 magnetization
--------------------------------------------
Iteration 143( 3) number of electron 1312.0000248 magnetization
--------------------------------------------
Iteration 143( 4) number of electron 1312.0000248 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.1609462 -505.6404907 -541.7390317 -5.4137366 -3.9032785 38.0360514
in kB -173.2167772 -164.8943072 -176.6663943 -1.7654724 -1.2728973 12.4039282
external PRESSURE = -171.5924929 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.48 kB
total pressure = -168.11 kB
Total+kin. -169.658 -161.287 -173.392 -2.134 -0.977 12.456
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12461 1.33944 16.78540 0.178452 -0.650373 0.027777
4.13647 1.63316 6.54917 -2.191890 -0.906097 -1.412137
1.37809 3.74698 1.97387 -1.185267 -0.291019 -0.705468
4.15793 4.05784 4.13563 0.891657 0.478884 1.281075
1.77546 1.76796 8.61798 -0.021025 0.949347 0.073837
4.08879 1.03151 14.66383 -0.944356 -0.752543 -1.343854
2.40375 4.12905 10.64662 0.758361 0.930337 -1.623056
4.57721 3.98463 13.03234 0.287921 -0.067438 -0.421696
1.39666 5.47950 16.38749 -1.164959 1.094647 0.712650
4.99669 5.44463 6.84310 -2.488646 1.423096 -1.085124
0.97881 10.59850 2.66089 -0.650603 -0.126445 2.233405
3.99508 10.73412 3.83864 -1.155464 1.016963 -1.804498
2.63163 6.34849 8.69359 0.754580 -2.385989 -0.130573
3.99892 6.59695 15.27479 -0.763997 0.338656 0.514477
1.39773 9.61849 12.04411 1.165557 -0.666725 1.736517
4.21316 9.19287 13.34060 -0.234642 0.334146 -0.621368
1.24210 13.26320 0.27362 -0.177398 1.174939 -0.985869
4.01012 13.25864 5.88237 -1.375482 -0.483307 -0.221425
1.52579 15.85451 2.12531 -0.315611 0.225278 -0.111908
4.10195 16.17359 4.30057 -0.325583 0.061967 -0.384023
1.48868 12.63325 7.77466 -0.660851 -0.296775 -3.274724
3.63272 12.44747 15.00144 -1.556406 -0.820624 -1.376904
1.20591 16.34061 10.87234 -2.756808 2.469949 2.563033
3.83406 15.29649 12.83430 -0.662227 -0.118779 0.255449
6.87718 1.21261 16.74732 0.848389 -0.854494 0.191401
8.16565 2.78566 6.40594 1.738134 -4.889686 -1.515088
7.01199 3.81152 2.00364 -0.673333 0.345157 -1.037948
10.05737 4.15639 4.24703 0.578112 -0.111779 -0.415044
6.64868 1.48712 8.77458 0.977658 -1.195636 1.339666
9.64253 1.56035 14.56457 0.078539 0.120427 -0.391108
7.18974 3.98513 11.03440 0.122929 -0.624909 0.462095
9.97834 4.17271 12.52855 0.302239 0.340828 0.186376
6.73058 6.66274 0.02251 0.720988 -0.256646 0.596505
9.77650 6.67480 6.79554 1.869465 2.893091 -0.247398
6.05803 9.64960 1.45672 -2.202617 -1.578948 0.376007
10.02171 9.58426 5.20875 0.990963 -0.444342 0.512897
7.09501 6.38555 8.92741 -1.875583 1.580684 1.405968
8.98841 7.03080 14.35674 2.020873 -0.053127 0.729713
6.78100 9.00721 11.19275 2.174327 0.104657 0.605119
9.74064 10.00007 12.45494 0.144378 -0.299291 -0.551702
8.04835 13.04885 15.66839 2.393721 0.982629 -0.794531
10.01609 12.21604 6.76501 0.460521 -0.228836 2.875008
6.37814 16.55789 2.34531 -1.582380 0.388074 -1.307656
7.28110 1.58606 4.11698 -1.982477 0.013808 0.053317
7.09490 13.61349 7.76551 0.346703 -1.828111 1.845957
10.46500 13.17190 13.93906 0.116617 -0.223250 0.237549
6.57857 15.69496 10.38928 0.718815 -0.887363 -0.497879
9.59350 15.92019 12.30681 0.416453 -0.350001 0.007887
12.48512 1.94910 16.78178 0.829577 1.013147 -1.360633
16.02527 1.43798 6.61683 0.298403 -0.087779 0.292533
12.97231 4.36972 2.17172 -0.667956 -0.471072 -1.634507
15.86346 3.83964 4.27358 1.268111 -0.260394 0.299975
13.43885 1.47136 8.95017 1.384483 0.182080 2.365673
15.24571 1.38164 14.76042 -0.693366 -0.549610 0.054564
12.79689 4.42397 10.67412 -0.640693 0.444176 -0.247744
14.98629 4.45735 13.25787 -2.387563 0.697654 0.210843
13.58994 7.26187 1.11564 0.665672 -0.905973 1.188437
15.95596 6.64964 5.90760 4.219390 0.592908 0.222206
12.95635 8.57886 4.05875 0.097854 4.201027 -2.343251
15.87495 9.80256 4.92847 0.623370 -0.328766 -0.962595
12.46957 7.05489 8.59757 -4.036296 2.336801 2.435251
15.51160 6.68315 15.65255 -0.392525 -0.351209 0.188114
12.18856 9.87538 10.26993 -2.332445 0.355930 -2.887360
16.31384 9.70912 14.27003 2.207045 -1.321503 2.301128
13.00935 13.74216 15.99133 1.313652 0.148231 -1.243661
15.55932 12.87020 6.47631 0.199449 0.627282 -0.055028
14.10122 14.92489 1.84147 0.291514 0.838908 -0.608497
16.05238 15.64039 4.31654 0.043172 -0.264673 -1.096012
12.71304 12.95829 8.67345 -0.713219 0.016439 0.387010
15.96057 12.85846 15.13210 0.242680 -0.359296 0.246322
12.74299 15.72388 10.85419 0.378758 0.537583 0.243794
15.55650 15.38912 12.82172 0.338984 -0.074015 -1.001341
0.33752 16.97279 1.02510 3.876375 0.435865 -0.149832
3.19488 3.00080 5.51136 3.789691 -1.114287 -0.590286
2.26160 2.50851 0.79681 -4.042065 -0.384919 0.844421
4.97387 5.57774 4.98567 -1.466832 -2.683856 1.976103
5.56253 2.98378 3.19561 -1.213789 7.100028 -0.487091
2.81770 0.57688 7.54384 0.198155 4.128243 0.341533
0.40370 2.59753 7.47601 0.049036 -3.889811 0.559007
0.91815 1.10175 10.22123 2.061757 -2.497424 -2.771722
3.98529 2.09292 12.97887 1.329456 1.948187 3.160685
3.04252 3.05493 9.23634 -3.839169 -0.946746 1.398107
4.06601 4.68840 14.77896 3.071101 3.330876 -3.348049
6.49454 4.10842 12.84456 -2.868548 -0.743499 -3.224097
3.80572 4.98183 11.62724 -0.744283 -3.929013 1.407446
2.18953 0.49708 15.28660 1.357784 2.516263 1.927711
16.54032 2.37303 15.99065 0.196916 -3.981295 -0.835716
0.42255 4.96787 0.90913 3.884433 -1.196906 -0.698824
4.81915 12.47130 4.30400 -3.010616 -1.142664 2.260757
4.24757 10.17309 1.98962 3.648210 0.764140 2.686401
2.09165 10.81454 4.20793 1.893135 -0.925920 -3.833350
3.25085 5.10922 7.45263 2.530903 3.282437 0.844453
1.46392 5.48670 9.85690 3.724679 -1.052056 -0.727882
3.10043 7.78021 14.06614 4.668464 0.003166 1.160746
4.72229 10.71266 14.65587 -3.487295 -0.043208 -2.346626
5.83795 8.26631 12.69623 -3.309973 4.710941 -1.920370
3.28451 9.88969 11.90736 -1.495391 -2.127617 3.578150
2.90994 6.55123 16.80030 -0.196053 -1.677959 -3.817985
0.31321 6.41675 15.16311 -1.780467 -0.539343 4.512144
3.33854 15.05795 5.60953 3.116918 -1.123517 -2.320390
2.44992 14.64942 0.89848 -3.919986 -0.195176 1.287679
5.13946 0.53911 5.29143 -4.357327 -0.984677 1.275933
5.27991 15.28043 3.15090 -0.464258 3.829974 1.077486
2.75415 0.01432 3.15476 0.371131 -3.851677 0.293561
2.36091 12.28273 6.13271 1.996494 2.988361 2.767113
16.84042 13.64738 7.62874 1.040971 -3.312858 -1.841084
3.09612 13.45037 13.37575 2.176239 1.418576 1.660982
4.92251 16.28115 14.17596 -3.739321 1.305898 -1.783193
4.86145 14.87226 11.14223 0.974465 2.177257 1.772287
2.21440 16.42336 12.53979 1.357434 -2.320225 -2.547482
2.05658 11.95400 16.04198 2.215351 3.626819 0.392601
16.70506 14.03867 16.42640 1.604466 -3.930206 -1.226451
6.17206 16.63215 0.52060 1.172988 3.155287 1.983285
9.56355 2.59749 5.26259 -0.726860 2.925024 4.251835
7.90392 2.31327 1.09466 -5.074277 0.396358 -4.219627
10.90970 5.49874 5.57812 -3.847845 -0.992340 0.429018
11.54400 3.33355 3.09634 0.813841 3.597148 0.250784
8.43379 4.95501 3.12318 0.252099 0.149466 0.287751
8.18471 1.43535 7.69386 -3.169884 2.421658 0.062811
5.29578 2.54446 7.90900 -2.052113 -10.071552 2.986943
5.98390 16.76574 8.90933 2.381091 1.335060 2.510281
8.83069 2.87005 13.42833 4.037635 -0.031301 0.455628
7.18000 2.09324 10.55988 -1.161620 2.858455 -2.610531
10.41324 5.75038 13.71930 -2.979354 -0.751631 -1.082021
11.67195 3.31842 11.87505 -1.216124 3.759055 -0.894020
8.97369 4.70673 11.01789 -2.117002 -2.589092 2.876988
8.15622 0.52177 15.38288 0.559587 3.911429 0.875653
6.13665 4.84070 0.50560 2.489336 2.212183 1.329406
8.95621 7.96417 5.66859 3.769453 0.316810 1.384666
6.46224 7.75751 1.65130 -0.219794 1.204885 -3.384810
10.80234 10.47242 6.67216 -2.666545 1.660762 -2.178953
11.26631 9.37702 3.68902 1.125356 -1.124663 3.850194
8.47904 5.58559 7.81828 1.594949 14.479945 7.344831
5.79197 7.00676 7.72117 1.616238 -3.601596 0.052846
6.14175 4.99900 9.87103 4.238640 -0.068958 1.192085
9.69438 8.94984 14.21055 -0.927156 -1.384261 -2.565295
7.89408 7.69973 10.21406 -3.539200 -0.194648 -0.682743
10.89132 11.70094 12.64722 -2.830324 -0.304298 2.344522
10.59860 9.00862 11.05251 0.990182 3.905729 1.721368
7.91852 10.46294 11.86037 1.481253 -3.939632 -0.074389
8.62939 6.65541 16.33851 -2.952874 0.829574 -1.846048
5.69599 7.35854 15.60694 -2.104523 -3.068724 2.253490
6.71293 2.66766 5.42931 4.221799 -2.637964 -1.784325
5.95795 1.15104 3.00865 3.010124 -6.229287 -0.711895
8.21843 12.02147 7.51885 1.082852 3.287790 -0.777502
5.12448 13.11510 7.61253 1.563598 0.593736 -2.604275
9.08562 14.33188 13.26520 4.317459 1.375677 -1.145798
7.57184 14.23331 9.61290 -3.138998 1.678375 -1.727090
10.64564 0.23997 13.46028 -4.030842 0.177747 0.021065
10.75609 15.37255 10.79695 1.583611 1.732022 3.078986
7.80014 16.73217 11.66714 0.786617 -3.539025 -1.255213
9.76965 12.43259 15.46767 -2.029158 2.112958 -3.003702
14.91640 2.59282 5.48836 3.787689 0.316736 -0.260594
13.57582 3.43772 0.49536 -3.134142 -0.796955 1.858390
16.95274 5.10858 5.28582 -3.630479 -0.009997 -0.963449
0.10967 2.79428 3.14201 -0.214126 3.905878 -0.043921
14.55282 4.95858 3.27786 -0.708184 -3.993459 -1.025232
14.97005 0.54150 8.06650 -0.804282 3.733605 -1.413614
13.04229 0.66174 10.66324 0.509369 -2.356880 -2.964576
14.62227 2.52349 13.26951 2.058288 1.706933 2.931609
13.77445 3.38925 9.23370 -2.160267 -1.824592 2.384947
14.32919 5.37090 14.80792 3.277758 0.846322 -1.172082
14.17257 5.35312 11.70604 -1.142124 -4.233916 1.349400
13.59561 0.74277 15.68651 1.448779 3.901948 0.039966
10.82662 2.62595 15.86273 0.699783 -3.220661 -1.181651
12.24262 6.00395 1.66446 4.158130 -0.880492 0.500385
16.88398 8.34119 5.74039 -4.019006 0.351737 -1.708866
14.02283 8.52340 2.48283 -3.236986 -2.549730 0.594249
16.58365 11.57483 5.45162 -3.702615 -0.997368 1.455457
16.25621 9.74170 3.09264 2.538949 1.875857 3.248300
13.95868 9.60533 5.33405 1.520158 -1.429353 -3.231864
10.73221 7.61637 8.16447 -0.461087 -3.540660 -3.675825
11.62451 5.77372 9.82057 3.128506 -2.669070 -0.011491
15.02481 8.54141 15.24400 4.067842 -1.127198 -1.507038
12.60515 9.01838 8.58956 -0.819181 0.867634 3.133104
16.92448 11.19938 15.34041 -3.826690 0.305096 -2.413871
0.84568 8.80239 13.65414 -2.194127 3.269782 -1.348742
15.20876 6.41658 0.51760 -2.709953 2.501618 -2.244292
14.83930 14.34011 5.32047 3.529339 -0.578584 0.609784
13.96590 15.20176 16.92374 -1.505943 -2.737278 1.260584
16.95534 0.05595 5.49098 -3.506489 0.028689 0.082657
0.48611 14.74227 3.40666 -0.414115 4.090404 -0.512845
15.00111 16.35636 2.83825 0.293549 -3.448811 1.015176
14.04446 11.93534 7.52389 0.570900 3.664714 0.095217
11.17291 13.54850 7.62033 0.731233 -3.936913 0.240848
11.95461 11.85678 10.15242 2.132429 -1.220333 -3.104634
16.20282 13.58041 13.32978 -1.784464 2.193665 2.824463
13.63214 14.61642 9.42120 -3.522918 -1.052182 1.195357
16.27015 16.78665 14.08425 -3.385916 0.453142 -0.988090
16.34807 15.65001 11.05643 1.872662 0.677145 3.582329
13.54021 15.32238 12.63871 2.475908 0.937165 -3.206268
14.17121 12.39097 15.48190 1.827620 3.638209 -0.017247
12.02987 14.28416 14.40027 -1.318054 -3.096613 2.010559
2.78086 4.86703 2.92234 -0.237407 -2.622215 0.338310
0.65197 12.32843 1.86325 0.534031 0.651206 -0.208722
5.25580 2.11717 15.97962 0.261529 -2.292249 -0.192414
6.02105 3.95723 7.17057 -2.989008 5.053832 -0.392548
0.61054 11.31157 11.92909 4.115908 0.217845 -0.809515
4.67180 13.55953 16.06351 0.029469 -0.020043 0.148434
2.13591 15.33905 9.62257 -1.505216 5.216475 1.186338
8.74891 10.79653 4.58009 0.881046 -3.733833 0.805824
8.65409 2.41457 3.14598 -0.624634 -3.113492 -0.221107
7.56212 14.93146 6.49914 1.746355 -2.208687 0.618029
11.91215 0.96138 1.27463 1.449442 -0.073248 -0.574142
12.55647 6.83249 4.65975 -8.155552 5.012504 -2.801127
13.56288 7.36755 10.09596 0.634685 -1.178568 -0.644439
13.63882 9.58166 11.43024 -3.557478 1.149769 0.605241
2.01877 3.93437 15.49267 -0.723181 1.139807 0.225258
0.80729 8.56634 10.60856 0.926126 -0.176951 1.104111
8.30293 4.36658 7.22002 3.145743 -2.788697 -1.132480
6.30877 10.13739 16.65693 -2.705752 -3.302530 -1.208758
8.18220 16.18105 2.73187 -0.200013 -1.174143 -3.261874
7.96862 16.99813 4.90793 -1.235752 2.148475 1.732036
4.06070 7.05469 9.69866 -1.889901 -0.076204 -0.251880
1.30546 3.16794 11.80139 2.109400 -1.100534 -0.654066
7.42013 6.80250 13.34893 1.804822 0.509039 1.313491
4.86848 9.23894 5.08010 -1.529932 -0.131424 1.092869
2.03198 9.36997 1.27403 -1.705068 -1.624070 0.495813
15.50781 6.31235 7.96809 0.204967 -0.642349 0.521623
1.59238 7.89379 7.66997 -0.895051 -1.237972 -0.301217
1.01832 10.76853 8.69565 -0.531928 0.819000 -0.730325
2.84558 13.68765 9.03112 2.954113 -6.671151 -3.011704
7.43324 10.75396 2.64652 -1.723814 -1.303524 -2.845523
7.04496 11.96959 0.19009 2.377329 5.073055 1.927108
9.76816 12.84062 4.73547 4.314678 5.884585 0.711019
8.09472 15.12779 16.16767 1.392122 -0.943668 0.587750
15.14187 13.10798 2.18895 0.748296 0.694213 -1.088376
5.32881 9.80808 9.85185 -0.238609 1.045524 0.665163
7.01115 12.79113 13.81981 -0.779790 -2.152727 -0.230579
12.11842 14.73115 2.60827 -0.606557 2.212621 0.764230
11.72540 1.30564 7.69612 0.760445 0.108534 -1.269739
0.10050 4.74591 13.15804 -3.076637 1.600070 1.693890
14.17872 6.67728 4.84296 13.110622 -0.751871 1.445156
15.30137 10.50458 12.58088 -0.249688 0.860179 4.624764
12.78589 8.35618 16.47377 0.830298 0.612860 -0.004031
11.62446 12.89911 0.35497 0.228546 0.177947 0.525799
3.27234 5.43735 2.15138 0.612572 0.182458 -0.692084
1.70192 12.45612 2.11306 1.560448 -0.625548 -0.248129
4.61900 2.40752 16.83614 0.033548 -0.204912 -0.091231
2.22135 5.58924 3.49784 -0.473016 0.274913 0.670379
0.26503 11.65828 1.10681 0.205318 -1.190343 -1.298934
5.57243 3.01488 15.46132 0.168832 0.321192 -0.267281
6.09553 8.98275 4.65944 0.635273 0.268484 -0.695128
2.27309 10.10208 0.18114 -0.254463 0.850727 -0.083137
15.01806 7.47054 8.52238 0.582043 -0.006275 -0.952163
2.44034 8.88423 7.40708 0.890879 -0.102262 0.061918
2.02756 10.47168 9.57396 0.159213 1.022086 -0.656643
3.98540 12.96803 9.13345 0.819778 -1.499320 -0.661350
6.92568 12.00428 2.87579 -0.410758 -0.447719 0.039917
7.27685 12.54315 1.34498 1.165602 2.646459 0.552866
8.51215 13.23486 4.53424 -0.330364 -0.031989 0.333787
6.98530 15.69571 15.68541 -0.366901 -0.784583 -0.436755
14.43949 12.31348 2.95410 -1.316480 -0.161863 0.724909
5.89321 10.04145 8.65373 0.870751 -0.140182 0.052942
6.87613 13.93191 13.15531 0.290976 0.802544 0.336053
11.94693 13.48831 3.04988 0.642102 -0.465356 -0.031110
10.64803 1.03399 8.43050 -0.030957 -0.120185 0.924206
0.33506 5.84425 12.43093 -0.549114 0.399601 -0.234048
13.53859 5.52320 5.11973 3.718064 -2.401228 1.953854
16.00577 10.26110 11.50598 0.696607 -0.648750 -0.135562
11.49767 8.10371 16.35993 -1.031989 -0.704168 0.581110
11.73486 11.56519 0.27688 0.390994 -0.339898 -0.750331
6.96913 4.06235 6.72805 -1.939485 0.347361 -0.727748
6.04314 3.79061 8.24487 1.001829 2.269938 0.785338
5.55079 3.10571 6.65937 -0.030318 2.011253 -2.469965
16.97782 11.46056 12.73726 -0.378018 1.088678 1.321182
1.39058 12.07355 11.97254 0.434279 0.313064 -0.090305
0.07379 11.42145 11.01271 -0.264592 0.426072 -0.826941
5.73846 13.51425 15.74943 -1.053750 0.285145 0.056706
4.30228 14.60102 16.03037 -0.052777 -0.268668 -0.146962
4.61132 13.21117 0.10546 -0.076928 0.076381 -0.050290
1.48236 14.59187 9.19202 -2.505905 1.265738 0.515036
2.51769 16.01084 8.83726 -0.024481 0.183805 0.070998
2.98425 14.89204 10.15144 0.106616 1.906188 1.962582
7.85544 10.28085 4.27509 -0.268711 -1.183540 1.269720
8.47948 11.46962 5.34108 -1.268796 -0.446971 1.226871
9.16657 11.39278 3.74985 -0.386883 -1.650067 -0.061548
9.56658 2.39374 3.75457 -0.068682 -0.834051 -0.991541
8.81507 1.85363 2.21299 0.715916 0.060570 0.697729
8.41948 3.46122 2.99423 0.755365 0.088407 0.023940
6.93191 15.50631 7.13379 -1.483184 0.700838 1.478169
7.35060 14.07547 5.84341 -0.464170 -0.637657 0.066264
6.95908 15.45454 5.74377 -0.327250 0.351067 -0.428559
12.61721 1.13130 2.11686 -0.295536 -0.064095 -0.336335
10.93447 1.30021 1.52083 -1.001868 0.336492 0.377399
11.90029 16.89848 1.02315 -0.092280 -0.178940 -0.138792
13.03801 6.08014 3.98168 -3.634097 -0.127444 -2.165221
12.90942 6.75374 5.70837 -3.325366 0.699929 1.545306
11.46801 6.69204 4.67389 -0.899085 -0.573888 0.170900
14.08020 8.28290 9.96217 0.796934 0.290482 -0.663937
12.92313 7.42963 10.97551 -0.472258 -0.461571 -0.389412
14.24722 6.55734 10.20966 0.674868 -0.725013 0.339739
13.41565 10.09538 12.40856 -1.057726 -0.531162 -1.311107
13.80476 8.55682 11.62154 0.254420 -0.433905 0.984732
14.51674 9.99523 10.99794 -0.408641 0.178298 -1.755866
2.25102 4.21146 14.45892 -0.510855 -0.289121 0.375131
2.89532 3.58458 16.01515 0.132417 -0.074290 0.066801
1.26089 3.17705 15.51203 -0.910448 -0.201851 -0.178505
1.36396 7.62389 10.55027 -0.328507 -0.133835 0.241118
16.74012 8.36080 10.68976 -0.261915 -0.149761 0.023549
1.01612 9.07714 9.66033 -0.402892 -0.765508 0.515522
7.86902 5.13939 6.51312 -0.404452 -1.710832 -3.365248
7.70387 4.27577 8.14849 -0.323906 -2.811954 0.863778
9.42261 4.55483 7.40422 1.732201 -3.194268 -1.472084
5.66233 11.04390 16.41258 -0.053997 -2.360978 -0.465378
7.35605 10.34794 16.45002 0.229159 -1.659584 -0.643254
5.95969 9.31236 16.04904 -0.244311 -0.606514 -0.482449
8.72540 15.97156 1.80748 -0.041189 -0.260176 -0.445350
8.66665 0.01316 3.21026 0.284644 -0.124110 -0.951029
8.22956 15.31094 3.37380 0.465759 -0.458717 -0.205267
9.01838 16.92104 4.69669 0.622325 -0.279054 0.671441
7.41622 16.14606 4.49681 0.112077 0.617755 0.694742
7.81922 0.05678 5.97374 0.111758 0.242653 0.468604
4.82850 6.31899 9.81650 0.090649 -0.439561 0.422000
4.46043 7.89653 9.13738 -0.335415 -0.113120 0.151968
3.67497 7.34941 10.68140 0.079217 0.154651 0.011046
1.42570 2.09035 11.66489 0.352299 0.131899 -0.126330
1.60334 3.36947 12.84695 0.222953 -0.428356 -0.723842
0.27483 3.44587 11.62119 0.134196 -0.574236 -0.616810
6.56306 6.89948 14.03690 0.686997 -0.009464 -0.507586
7.43269 7.53918 12.52990 0.834853 -0.685590 0.644909
7.42664 5.85282 12.89338 0.149525 -1.289837 -0.342305
-----------------------------------------------------------------------------------
total drift: 0.037495 0.028724 -0.055421
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.8008923484 eV
energy without entropy= -1801.7535020842 energy(sigma->0) = -1801.78509559
d Force = 0.4975655E-01[ 0.497E-01, 0.498E-01] d Energy = 0.4976898E-01-0.124E-04
d Force =-0.2077303E-01[-0.209E-01,-0.206E-01] d Ewald =-0.2077238E-01-0.648E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.46E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 144 -------------------------------------------
--------------------------------------------
Iteration 144( 1) number of electron 1312.0000249 magnetization
--------------------------------------------
Iteration 144( 2) number of electron 1312.0000249 magnetization
--------------------------------------------
Iteration 144( 3) number of electron 1312.0000249 magnetization
--------------------------------------------
Iteration 144( 4) number of electron 1312.0000249 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.2194913 -505.6796072 -541.7949995 -5.4158253 -3.9119785 38.0186137
in kB -173.2358694 -164.9070635 -176.6846460 -1.7661536 -1.2757344 12.3982416
external PRESSURE = -171.6091929 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.49 kB
total pressure = -168.12 kB
Total+kin. -169.667 -161.285 -173.402 -2.138 -0.979 12.452
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12462 1.33937 16.78541 0.178059 -0.649368 0.027663
4.13643 1.63315 6.54918 -2.189521 -0.904731 -1.410673
1.37805 3.74695 1.97387 -1.184473 -0.290869 -0.704662
4.15791 4.05785 4.13559 0.893178 0.478625 1.281168
1.77546 1.76797 8.61803 -0.021362 0.949098 0.073754
4.08874 1.03150 14.66384 -0.943747 -0.752439 -1.343620
2.40376 4.12901 10.64661 0.759280 0.931438 -1.624070
4.57715 3.98465 13.03229 0.288526 -0.067025 -0.421231
1.39667 5.47949 16.38754 -1.164995 1.094248 0.711469
4.99671 5.44461 6.84306 -2.489881 1.425317 -1.085567
0.97880 10.59852 2.66089 -0.650391 -0.126147 2.234410
3.99510 10.73414 3.83864 -1.156259 1.016556 -1.804711
2.63166 6.34854 8.69360 0.754734 -2.387485 -0.130571
3.99893 6.59698 15.27479 -0.764491 0.337408 0.513877
1.39768 9.61846 12.04408 1.166885 -0.666167 1.737038
4.21317 9.19284 13.34063 -0.234681 0.334400 -0.623073
1.24207 13.26319 0.27360 -0.177844 1.175131 -0.985924
4.01015 13.25863 5.88234 -1.375896 -0.483421 -0.221092
1.52576 15.85451 2.12528 -0.315414 0.224799 -0.111320
4.10187 16.17357 4.30056 -0.324979 0.062253 -0.384357
1.48870 12.63325 7.77461 -0.661776 -0.295965 -3.273552
3.63277 12.44750 15.00144 -1.557435 -0.821831 -1.377919
1.20593 16.34061 10.87234 -2.757971 2.470485 2.563187
3.83400 15.29654 12.83433 -0.661749 -0.119298 0.255171
6.87713 1.21262 16.74734 0.849448 -0.854852 0.191208
8.16565 2.78563 6.40590 1.739487 -4.888521 -1.512849
7.01199 3.81150 2.00361 -0.671939 0.344459 -1.036842
10.05733 4.15639 4.24701 0.578732 -0.111445 -0.414700
6.64863 1.48710 8.77462 0.976756 -1.193577 1.337571
9.64250 1.56038 14.56457 0.078495 0.119948 -0.390491
7.18973 3.98514 11.03441 0.122741 -0.625140 0.462157
9.97838 4.17271 12.52853 0.301794 0.340929 0.186575
6.73058 6.66275 0.02251 0.720260 -0.257475 0.596706
9.77649 6.67484 6.79553 1.867306 2.890465 -0.245577
6.05801 9.64959 1.45675 -2.201746 -1.577547 0.375183
10.02169 9.58426 5.20881 0.991593 -0.444260 0.512674
7.09501 6.38556 8.92748 -1.874704 1.578694 1.403576
8.98836 7.03078 14.35677 2.021611 -0.053194 0.729225
6.78100 9.00720 11.19274 2.173204 0.105468 0.605657
9.74067 10.00003 12.45489 0.143954 -0.298447 -0.551662
8.04836 13.04885 15.66844 2.394416 0.983765 -0.795569
10.01609 12.21606 6.76511 0.459683 -0.228788 2.872705
6.37812 16.55789 2.34531 -1.580839 0.388243 -1.307805
7.28111 1.58609 4.11699 -1.981464 0.011436 0.052666
7.09488 13.61342 7.76552 0.346775 -1.827790 1.845596
10.46503 13.17195 13.93901 0.116761 -0.223327 0.238715
6.57861 15.69500 10.38928 0.719093 -0.887650 -0.496975
9.59347 15.92015 12.30683 0.416938 -0.350147 0.008502
12.48512 1.94911 16.78175 0.829682 1.012435 -1.360370
16.02531 1.43795 6.61681 0.298349 -0.088200 0.292355
12.97228 4.36970 2.17169 -0.668023 -0.472075 -1.634014
15.86345 3.83963 4.27360 1.267861 -0.261293 0.299571
13.43887 1.47133 8.95014 1.383967 0.181979 2.365495
15.24571 1.38163 14.76038 -0.693964 -0.549252 0.054843
12.79688 4.42401 10.67411 -0.641432 0.444041 -0.248350
14.98627 4.45733 13.25787 -2.385005 0.697931 0.211337
13.58999 7.26190 1.11566 0.665395 -0.906005 1.188741
15.95599 6.64969 5.90763 4.221250 0.594597 0.225965
12.95636 8.57890 4.05881 0.095757 4.201126 -2.345248
15.87500 9.80251 4.92848 0.622836 -0.327973 -0.963294
12.46950 7.05493 8.59755 -4.033650 2.335840 2.433467
15.51162 6.68316 15.65252 -0.392120 -0.351270 0.188178
12.18855 9.87539 10.26991 -2.333031 0.355818 -2.887022
16.31388 9.70911 14.27000 2.206987 -1.321499 2.301666
13.00936 13.74215 15.99131 1.312810 0.148294 -1.242031
15.55933 12.87017 6.47630 0.199580 0.628099 -0.055083
14.10126 14.92488 1.84144 0.289092 0.838809 -0.607942
16.05240 15.64038 4.31658 0.042128 -0.264904 -1.097131
12.71300 12.95830 8.67349 -0.712161 0.016322 0.386601
15.96053 12.85844 15.13208 0.242585 -0.359282 0.247044
12.74301 15.72387 10.85419 0.378577 0.537611 0.244333
15.55651 15.38912 12.82173 0.339009 -0.073768 -1.001632
0.33753 16.97279 1.02514 3.876707 0.435677 -0.150271
3.19492 3.00085 5.51139 3.789333 -1.114973 -0.590120
2.26153 2.50850 0.79676 -4.041788 -0.385560 0.844161
4.97386 5.57765 4.98569 -1.466979 -2.683474 1.975079
5.56246 2.98385 3.19565 -1.214644 7.098262 -0.486010
2.81771 0.57690 7.54382 0.198501 4.128204 0.341430
0.40371 2.59746 7.47607 0.049186 -3.889671 0.558913
0.91812 1.10171 10.22123 2.061811 -2.497291 -2.771336
3.98529 2.09292 12.97890 1.329023 1.948074 3.160406
3.04250 3.05491 9.23637 -3.838974 -0.946968 1.397755
4.06602 4.68852 14.77895 3.070494 3.330460 -3.347612
6.49449 4.10842 12.84453 -2.868314 -0.743487 -3.224027
3.80567 4.98183 11.62728 -0.743888 -3.929125 1.407243
2.18956 0.49706 15.28657 1.357994 2.516067 1.927638
16.54040 2.37301 15.99061 0.196942 -3.981646 -0.835489
0.42259 4.96787 0.90914 3.884091 -1.197060 -0.698761
4.81912 12.47134 4.30405 -3.010538 -1.142445 2.260933
4.24753 10.17315 1.98967 3.648736 0.764146 2.686294
2.09167 10.81455 4.20790 1.893380 -0.925730 -3.832738
3.25084 5.10926 7.45263 2.531175 3.282043 0.844432
1.46394 5.48671 9.85693 3.724193 -1.052499 -0.727654
3.10048 7.78024 14.06612 4.668494 0.003308 1.160945
4.72230 10.71272 14.65591 -3.487536 -0.042649 -2.346513
5.83789 8.26640 12.69615 -3.307895 4.708879 -1.919151
3.28451 9.88970 11.90736 -1.495704 -2.127899 3.578378
2.90993 6.55118 16.80023 -0.195796 -1.677392 -3.817474
0.31323 6.41675 15.16320 -1.780725 -0.538870 4.512593
3.33859 15.05801 5.60952 3.116626 -1.123452 -2.320624
2.44994 14.64934 0.89849 -3.920231 -0.194349 1.287519
5.13941 0.53919 5.29143 -4.357398 -0.984601 1.276290
5.27993 15.28047 3.15086 -0.464548 3.829178 1.077539
2.75418 0.01425 3.15467 0.370824 -3.851275 0.293925
2.36088 12.28275 6.13274 1.996943 2.988124 2.766583
16.84040 13.64732 7.62874 1.040755 -3.312620 -1.841326
3.09611 13.45041 13.37576 2.176176 1.418982 1.660719
4.92252 16.28122 14.17591 -3.739978 1.305616 -1.783073
4.86148 14.87226 11.14230 0.973865 2.177527 1.771797
2.21439 16.42333 12.53973 1.357711 -2.320100 -2.547124
2.05661 11.95400 16.04201 2.215168 3.626889 0.392571
16.70511 14.03862 16.42640 1.604463 -3.929807 -1.226713
6.17207 16.63221 0.52055 1.172495 3.154860 1.983219
9.56350 2.59750 5.26268 -0.726858 2.924386 4.249794
7.90390 2.31329 1.09458 -5.074063 0.396228 -4.218724
10.90967 5.49873 5.57806 -3.847772 -0.991012 0.429813
11.54399 3.33356 3.09633 0.814743 3.597272 0.249909
8.43381 4.95501 3.12322 0.252409 0.146989 0.287567
8.18473 1.43541 7.69393 -3.170019 2.421102 0.062563
5.29579 2.54436 7.90903 -2.049490 -10.070517 2.985148
5.98395 16.76587 8.90931 2.380782 1.333849 2.510941
8.83068 2.87008 13.42838 4.037638 -0.031419 0.455340
7.17998 2.09325 10.55989 -1.161946 2.858143 -2.610717
10.41324 5.75040 13.71930 -2.979197 -0.751860 -1.082090
11.67197 3.31845 11.87505 -1.216233 3.759002 -0.893924
8.97368 4.70668 11.01787 -2.116974 -2.588827 2.877195
8.15626 0.52182 15.38288 0.559470 3.911173 0.875269
6.13666 4.84069 0.50562 2.489260 2.213063 1.328582
8.95616 7.96413 5.66860 3.769843 0.317116 1.384837
6.46225 7.75754 1.65129 -0.219516 1.204502 -3.384759
10.80233 10.47244 6.67210 -2.666369 1.660400 -2.178383
11.26630 9.37701 3.68897 1.124826 -1.124140 3.850748
8.47896 5.58565 7.81834 1.589651 14.460536 7.336596
5.79196 7.00670 7.72119 1.616769 -3.600920 0.053486
6.14170 4.99902 9.87108 4.239187 -0.068676 1.191815
9.69437 8.94980 14.21059 -0.927298 -1.384722 -2.564892
7.89407 7.69975 10.21408 -3.538981 -0.195386 -0.683156
10.89136 11.70094 12.64724 -2.830104 -0.304210 2.343944
10.59858 9.00865 11.05249 0.990278 3.905506 1.721344
7.91851 10.46290 11.86031 1.481332 -3.939631 -0.074259
8.62942 6.65538 16.33846 -2.952930 0.829948 -1.845862
5.69598 7.35850 15.60691 -2.104317 -3.068240 2.253817
6.71300 2.66766 5.42934 4.220693 -2.638453 -1.785663
5.95802 1.15093 3.00858 3.009110 -6.225630 -0.711102
8.21848 12.02140 7.51880 1.082951 3.288063 -0.776815
5.12446 13.11511 7.61251 1.563592 0.593478 -2.603667
9.08564 14.33197 13.26520 4.316638 1.375647 -1.146288
7.57183 14.23328 9.61299 -3.139137 1.678870 -1.727311
10.64562 0.24000 13.46025 -4.030960 0.177664 0.020941
10.75611 15.37250 10.79705 1.583518 1.732197 3.078322
7.80012 16.73212 11.66713 0.786331 -3.538857 -1.255623
9.76959 12.43264 15.46760 -2.028580 2.112392 -3.003118
14.91648 2.59279 5.48834 3.787577 0.316547 -0.260299
13.57579 3.43766 0.49533 -3.133881 -0.796068 1.858378
16.95273 5.10855 5.28585 -3.631778 -0.008308 -0.963491
0.10976 2.79425 3.14209 -0.214299 3.905918 -0.044767
14.55282 4.95848 3.27783 -0.708120 -3.993318 -1.025200
14.97004 0.54146 8.06644 -0.804090 3.733743 -1.413254
13.04227 0.66170 10.66320 0.509523 -2.356950 -2.964569
14.62229 2.52351 13.26962 2.058098 1.706623 2.930953
13.77437 3.38928 9.23363 -2.159604 -1.824720 2.385159
14.32926 5.37090 14.80796 3.277239 0.846598 -1.172127
14.17259 5.35314 11.70603 -1.142204 -4.234081 1.349763
13.59553 0.74287 15.68651 1.449551 3.901334 0.039436
10.82664 2.62592 15.86278 0.699639 -3.220195 -1.181998
12.24262 6.00397 1.66450 4.158104 -0.880592 0.499559
16.88394 8.34114 5.74039 -4.018608 0.351907 -1.708804
14.02278 8.52349 2.48287 -3.236489 -2.550078 0.593347
16.58358 11.57490 5.45162 -3.702219 -0.997836 1.455902
16.25618 9.74172 3.09270 2.539142 1.875776 3.248503
13.95871 9.60527 5.33406 1.520237 -1.429480 -3.232035
10.73217 7.61634 8.16447 -0.462724 -3.540143 -3.675238
11.62453 5.77366 9.82057 3.128410 -2.669243 -0.010553
15.02488 8.54143 15.24400 4.067842 -1.127584 -1.507149
12.60515 9.01839 8.58955 -0.819131 0.866841 3.133387
16.92443 11.19940 15.34042 -3.826205 0.304772 -2.414398
0.84570 8.80240 13.65411 -2.194430 3.269895 -1.348627
15.20870 6.41659 0.51754 -2.709668 2.501745 -2.243821
14.83932 14.34008 5.32047 3.529603 -0.578369 0.610004
13.96588 15.20172 16.92385 -1.504861 -2.736417 1.259314
16.95532 0.05597 5.49098 -3.506055 0.028630 0.083015
0.48610 14.74235 3.40670 -0.413519 4.089906 -0.512933
15.00115 16.35627 2.83822 0.294193 -3.447951 1.015579
14.04441 11.93540 7.52391 0.570768 3.664439 0.095573
11.17291 13.54846 7.62030 0.730825 -3.937093 0.241455
11.95470 11.85681 10.15245 2.132147 -1.220391 -3.104957
16.20283 13.58046 13.32983 -1.784461 2.193749 2.823820
13.63206 14.61641 9.42117 -3.522968 -1.052176 1.195631
16.27009 16.78668 14.08418 -3.385642 0.453123 -0.987842
16.34805 15.65009 11.05643 1.872861 0.676743 3.582296
13.54022 15.32244 12.63864 2.475700 0.936791 -3.206084
14.17121 12.39099 15.48192 1.828105 3.637791 -0.017908
12.02983 14.28415 14.40028 -1.317920 -3.095983 2.009243
2.78092 4.86699 2.92236 -0.238675 -2.622171 0.337046
0.65209 12.32846 1.86325 0.534092 0.649195 -0.210381
5.25582 2.11712 15.97963 0.258752 -2.291394 -0.189658
6.02107 3.95740 7.17051 -2.994939 5.047693 -0.391818
0.61063 11.31159 11.92909 4.122994 0.216894 -0.815716
4.67175 13.55952 16.06342 0.032322 -0.016161 0.151334
2.13588 15.33913 9.62260 -1.498087 5.211505 1.183509
8.74895 10.79644 4.58014 0.883102 -3.736250 0.798381
8.65412 2.41449 3.14591 -0.622642 -3.112995 -0.220861
7.56214 14.93141 6.49912 1.744438 -2.210092 0.611941
11.91219 0.96139 1.27462 1.456065 -0.074880 -0.573863
12.55631 6.83245 4.65969 -8.133869 5.006517 -2.797916
13.56290 7.36753 10.09601 0.625935 -1.180829 -0.643957
13.63880 9.58163 11.43021 -3.561464 1.156062 0.611566
2.01876 3.93435 15.49259 -0.723903 1.143319 0.225807
0.80724 8.56635 10.60860 0.926955 -0.179097 1.101383
8.30299 4.36655 7.22002 3.149600 -2.775764 -1.128665
6.30878 10.13730 16.65692 -2.709060 -3.297073 -1.208579
8.18220 16.18112 2.73186 -0.200571 -1.176458 -3.264538
7.96862 16.99802 4.90801 -1.239469 2.150385 1.728528
4.06074 7.05465 9.69872 -1.893858 -0.073714 -0.252460
1.30556 3.16798 11.80133 2.111047 -1.104816 -0.650731
7.42007 6.80244 13.34896 1.804930 0.517342 1.315665
4.86854 9.23894 5.08004 -1.532388 -0.130543 1.094016
2.03202 9.36994 1.27411 -1.705203 -1.622444 0.494510
15.50779 6.31231 7.96810 0.204664 -0.637808 0.523629
1.59238 7.89379 7.66996 -0.894765 -1.237939 -0.300891
1.01829 10.76852 8.69562 -0.527362 0.818866 -0.726849
2.84564 13.68762 9.03109 2.952846 -6.662862 -3.007030
7.43324 10.75399 2.64652 -1.725211 -1.299106 -2.843439
7.04497 11.96962 0.19007 2.374742 5.067987 1.924017
9.76818 12.84063 4.73550 4.314578 5.883398 0.711950
8.09470 15.12782 16.16767 1.391673 -0.944140 0.587342
15.14184 13.10798 2.18887 0.751754 0.696369 -1.091412
5.32876 9.80806 9.85187 -0.237799 1.045624 0.663833
7.01120 12.79110 13.81984 -0.779461 -2.154712 -0.230068
12.11839 14.73117 2.60823 -0.605372 2.213754 0.763893
11.72540 1.30570 7.69611 0.760312 0.108620 -1.269609
0.10048 4.74596 13.15807 -3.078058 1.599995 1.692417
14.17879 6.67726 4.84298 13.088315 -0.756481 1.440526
15.30143 10.50459 12.58090 -0.254122 0.862032 4.626170
12.78591 8.35614 16.47378 0.832441 0.614002 -0.003746
11.62451 12.89913 0.35495 0.228828 0.176944 0.525356
3.27209 5.43752 2.15136 0.613364 0.181950 -0.692093
1.70214 12.45605 2.11292 1.559489 -0.626176 -0.248392
4.61900 2.40739 16.83633 0.035616 -0.205475 -0.094614
2.22127 5.58914 3.49778 -0.473329 0.274831 0.671353
0.26555 11.65798 1.10675 0.206553 -1.188685 -1.297790
5.57235 3.01483 15.46128 0.168712 0.321316 -0.266808
6.09544 8.98276 4.65928 0.637912 0.267947 -0.696112
2.27287 10.10225 0.18125 -0.254429 0.849785 -0.082604
15.01814 7.47079 8.52246 0.583641 -0.010887 -0.954119
2.44040 8.88417 7.40712 0.890993 -0.101863 0.061849
2.02789 10.47186 9.57392 0.155144 1.022236 -0.659400
3.98556 12.96776 9.13324 0.817105 -1.496067 -0.660734
6.92562 12.00453 2.87568 -0.408865 -0.451792 0.039018
7.27686 12.54334 1.34478 1.165661 2.646682 0.554498
8.51220 13.23482 4.53421 -0.331218 -0.031787 0.333835
6.98516 15.69542 15.68537 -0.366898 -0.783910 -0.436567
14.43965 12.31347 2.95392 -1.319004 -0.164565 0.727757
5.89315 10.04148 8.65369 0.869953 -0.140412 0.054391
6.87578 13.93169 13.15522 0.290852 0.804403 0.335360
11.94700 13.48833 3.04980 0.641965 -0.466177 -0.030943
10.64809 1.03367 8.43044 -0.030969 -0.120449 0.924244
0.33473 5.84433 12.43090 -0.549108 0.398971 -0.233368
13.53896 5.52303 5.12005 3.714259 -2.394804 1.950170
16.00582 10.26116 11.50622 0.698955 -0.650073 -0.140366
11.49785 8.10342 16.35982 -1.034809 -0.704809 0.580834
11.73512 11.56522 0.27672 0.390600 -0.339450 -0.750300
6.96888 4.06229 6.72776 -1.933374 0.349236 -0.728007
6.04285 3.79097 8.24487 1.000964 2.267369 0.782844
5.55081 3.10600 6.65900 -0.030851 2.012904 -2.464384
16.97839 11.46080 12.73724 -0.386221 1.089650 1.330839
1.39074 12.07353 11.97243 0.434394 0.312228 -0.090692
0.07376 11.42167 11.01290 -0.266034 0.426050 -0.829591
5.73857 13.51433 15.74943 -1.057322 0.285467 0.057157
4.30211 14.60111 16.03063 -0.051272 -0.272452 -0.147480
4.61134 13.21101 0.10539 -0.076883 0.076781 -0.051844
1.48225 14.59207 9.19202 -2.504656 1.263712 0.514047
2.51780 16.01108 8.83733 -0.025911 0.181302 0.072883
2.98429 14.89251 10.15187 0.104911 1.902723 1.957663
7.85542 10.28087 4.27538 -0.269593 -1.184437 1.267328
8.47944 11.46939 5.34088 -1.269631 -0.440283 1.233894
9.16661 11.39283 3.74994 -0.387511 -1.651531 -0.060954
9.56661 2.39357 3.75460 -0.069350 -0.835019 -0.991393
8.81513 1.85335 2.21296 0.715211 0.063431 0.699354
8.41990 3.46134 2.99457 0.752299 0.088214 0.020663
6.93192 15.50620 7.13373 -1.484405 0.701717 1.479353
7.35061 14.07519 5.84350 -0.463637 -0.634367 0.068035
6.95900 15.45455 5.74365 -0.324517 0.348012 -0.425379
12.61742 1.13128 2.11688 -0.298291 -0.064527 -0.338980
10.93464 1.30039 1.52061 -1.006155 0.337577 0.379325
11.90029 16.89846 1.02309 -0.092537 -0.177826 -0.138358
13.03775 6.07991 3.98138 -3.632005 -0.124318 -2.157855
12.90897 6.75402 5.70862 -3.321037 0.697190 1.540663
11.46775 6.69199 4.67405 -0.899308 -0.573742 0.171770
14.08013 8.28270 9.96220 0.800449 0.296798 -0.664100
12.92296 7.42962 10.97546 -0.471205 -0.460648 -0.389494
14.24704 6.55730 10.20980 0.677570 -0.727736 0.339722
13.41535 10.09543 12.40865 -1.055035 -0.532254 -1.314450
13.80502 8.55707 11.62174 0.254466 -0.441701 0.984858
14.51649 9.99522 10.99789 -0.402628 0.181820 -1.757278
2.25091 4.21162 14.45888 -0.509942 -0.289474 0.374926
2.89520 3.58470 16.01522 0.134718 -0.075287 0.066848
1.26092 3.17709 15.51197 -0.912092 -0.203642 -0.178522
1.36405 7.62394 10.54990 -0.329491 -0.133016 0.243184
16.74007 8.36066 10.68965 -0.261352 -0.149573 0.023647
1.01618 9.07700 9.66030 -0.403394 -0.763491 0.515484
7.86875 5.13922 6.51257 -0.398014 -1.713379 -3.354583
7.70371 4.27506 8.14853 -0.317054 -2.804711 0.858212
9.42326 4.55455 7.40389 1.717720 -3.189716 -1.471369
5.66191 11.04376 16.41230 -0.047728 -2.364015 -0.462551
7.35604 10.34778 16.44976 0.228053 -1.658453 -0.642753
5.95955 9.31215 16.04929 -0.243795 -0.606318 -0.482727
8.72546 15.97162 1.80747 -0.042032 -0.260419 -0.445072
8.66687 0.01305 3.21008 0.285288 -0.120746 -0.947532
8.22954 15.31099 3.37370 0.465891 -0.459903 -0.204121
9.01832 16.92096 4.69696 0.624829 -0.279872 0.669624
7.41605 16.14607 4.49681 0.113033 0.617928 0.694715
7.81910 0.05677 5.97372 0.111148 0.242547 0.471248
4.82848 6.31906 9.81655 0.093542 -0.442732 0.422412
4.46038 7.89632 9.13715 -0.335113 -0.111869 0.153190
3.67488 7.34930 10.68145 0.080095 0.155427 0.009949
1.42567 2.09033 11.66504 0.352541 0.133358 -0.127815
1.60375 3.36921 12.84693 0.220128 -0.426371 -0.725781
0.27500 3.44598 11.62113 0.133722 -0.574047 -0.615792
6.56311 6.89951 14.03714 0.687380 -0.008657 -0.510305
7.43312 7.53885 12.52961 0.832248 -0.684924 0.646764
7.42657 5.85294 12.89348 0.149343 -1.297646 -0.344621
-----------------------------------------------------------------------------------
total drift: 0.038564 0.029773 -0.058109
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.8509499278 eV
energy without entropy= -1801.8036804430 energy(sigma->0) = -1801.83519343
d Force = 0.5006668E-01[ 0.500E-01, 0.501E-01] d Energy = 0.5005758E-01 0.910E-05
d Force =-0.2034321E-01[-0.205E-01,-0.202E-01] d Ewald =-0.2034349E-01 0.275E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.46E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 145 -------------------------------------------
--------------------------------------------
Iteration 145( 1) number of electron 1312.0000250 magnetization
--------------------------------------------
Iteration 145( 2) number of electron 1312.0000250 magnetization
--------------------------------------------
Iteration 145( 3) number of electron 1312.0000250 magnetization
--------------------------------------------
Iteration 145( 4) number of electron 1312.0000250 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.2668910 -505.7134296 -541.8580577 -5.4193890 -3.9222454 37.9714153
in kB -173.2513269 -164.9180933 -176.7052099 -1.7673157 -1.2790826 12.3828497
external PRESSURE = -171.6248767 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.50 kB
total pressure = -168.12 kB
Total+kin. -169.672 -161.282 -173.415 -2.142 -0.980 12.439
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12463 1.33931 16.78543 0.177589 -0.648581 0.027673
4.13639 1.63315 6.54919 -2.187426 -0.903308 -1.409295
1.37801 3.74693 1.97387 -1.183639 -0.290787 -0.703797
4.15789 4.05786 4.13556 0.894159 0.479120 1.281827
1.77546 1.76798 8.61808 -0.021958 0.949016 0.073917
4.08869 1.03149 14.66385 -0.943167 -0.752174 -1.343584
2.40376 4.12897 10.64660 0.760318 0.933319 -1.625439
4.57708 3.98466 13.03224 0.289125 -0.066488 -0.420898
1.39669 5.47948 16.38758 -1.164736 1.093583 0.710301
4.99673 5.44458 6.84302 -2.491509 1.427845 -1.085992
0.97878 10.59854 2.66089 -0.650462 -0.125407 2.235244
3.99512 10.73416 3.83865 -1.157242 1.016074 -1.805027
2.63168 6.34858 8.69361 0.754852 -2.389063 -0.130341
3.99895 6.59701 15.27478 -0.765075 0.336171 0.512934
1.39762 9.61843 12.04404 1.168349 -0.665860 1.737602
4.21318 9.19281 13.34066 -0.234655 0.334577 -0.624869
1.24205 13.26318 0.27359 -0.178942 1.175587 -0.986306
4.01018 13.25862 5.88231 -1.376459 -0.483603 -0.220304
1.52572 15.85451 2.12525 -0.315924 0.223906 -0.110323
4.10179 16.17355 4.30055 -0.324561 0.062782 -0.384814
1.48872 12.63325 7.77456 -0.660299 -0.295464 -3.271427
3.63282 12.44753 15.00145 -1.558376 -0.823221 -1.378913
1.20595 16.34061 10.87234 -2.758672 2.471600 2.561463
3.83394 15.29660 12.83436 -0.661245 -0.119899 0.254920
6.87708 1.21263 16.74735 0.850231 -0.855273 0.190758
8.16565 2.78560 6.40585 1.740025 -4.887098 -1.510606
7.01199 3.81147 2.00359 -0.670195 0.342825 -1.035601
10.05729 4.15639 4.24699 0.579474 -0.112035 -0.413902
6.64858 1.48709 8.77467 0.976259 -1.191552 1.335721
9.64247 1.56042 14.56456 0.078735 0.119586 -0.389771
7.18973 3.98515 11.03442 0.122454 -0.625270 0.462211
9.97842 4.17271 12.52852 0.301248 0.341104 0.186757
6.73058 6.66275 0.02251 0.720016 -0.257657 0.596644
9.77649 6.67488 6.79553 1.864164 2.887337 -0.244130
6.05798 9.64957 1.45678 -2.201169 -1.576547 0.374321
10.02168 9.58426 5.20886 0.992914 -0.444955 0.512340
7.09501 6.38557 8.92754 -1.873879 1.576900 1.401347
8.98832 7.03076 14.35680 2.022414 -0.052829 0.728624
6.78101 9.00718 11.19273 2.172073 0.106364 0.606239
9.74069 9.99999 12.45484 0.143697 -0.297017 -0.551326
8.04837 13.04884 15.66849 2.397173 0.984305 -0.797761
10.01608 12.21608 6.76521 0.458813 -0.228561 2.870414
6.37810 16.55789 2.34531 -1.579132 0.388778 -1.308005
7.28113 1.58611 4.11700 -1.980867 0.009465 0.052247
7.09485 13.61335 7.76553 0.346485 -1.827165 1.844925
10.46507 13.17199 13.93896 0.118487 -0.223199 0.241602
6.57864 15.69504 10.38927 0.719310 -0.887772 -0.495785
9.59344 15.92012 12.30685 0.417322 -0.350934 0.009698
12.48512 1.94911 16.78172 0.829452 1.010750 -1.359098
16.02534 1.43793 6.61679 0.298435 -0.089111 0.291787
12.97225 4.36968 2.17166 -0.667743 -0.472491 -1.634086
15.86345 3.83963 4.27362 1.268402 -0.261096 0.300500
13.43890 1.47131 8.95010 1.383261 0.181906 2.364835
15.24571 1.38162 14.76034 -0.694955 -0.549254 0.055320
12.79688 4.42406 10.67410 -0.641909 0.443663 -0.249030
14.98625 4.45731 13.25788 -2.384493 0.697634 0.211646
13.59005 7.26192 1.11568 0.664699 -0.905502 1.188417
15.95602 6.64974 5.90765 4.218837 0.592663 0.222429
12.95638 8.57894 4.05887 0.097031 4.195795 -2.343653
15.87505 9.80246 4.92850 0.621939 -0.327420 -0.963892
12.46943 7.05498 8.59754 -4.032395 2.335906 2.434976
15.51164 6.68317 15.65249 -0.392236 -0.350979 0.188407
12.18854 9.87541 10.26990 -2.333338 0.354642 -2.886431
16.31393 9.70910 14.26998 2.206765 -1.320446 2.301763
13.00937 13.74214 15.99129 1.310672 0.147811 -1.237993
15.55934 12.87014 6.47629 0.199370 0.629897 -0.056245
14.10129 14.92487 1.84141 0.284204 0.838254 -0.607119
16.05243 15.64036 4.31662 0.039403 -0.264826 -1.099790
12.71296 12.95831 8.67352 -0.710946 0.016217 0.386017
15.96050 12.85843 15.13207 0.240298 -0.359292 0.248743
12.74303 15.72385 10.85418 0.378382 0.537809 0.245247
15.55651 15.38913 12.82174 0.338984 -0.073977 -1.001605
0.33754 16.97279 1.02517 3.877171 0.435877 -0.150939
3.19497 3.00090 5.51142 3.789001 -1.115628 -0.590069
2.26146 2.50848 0.79670 -4.041528 -0.386110 0.843995
4.97385 5.57756 4.98570 -1.467106 -2.682995 1.974055
5.56239 2.98392 3.19569 -1.212910 7.095119 -0.486789
2.81773 0.57692 7.54381 0.198780 4.128132 0.341165
0.40372 2.59738 7.47614 0.049368 -3.889197 0.558788
0.91808 1.10168 10.22122 2.061855 -2.495909 -2.771237
3.98530 2.09291 12.97892 1.328638 1.947986 3.160341
3.04248 3.05489 9.23639 -3.838815 -0.947107 1.397361
4.06602 4.68863 14.77894 3.069974 3.330169 -3.347150
6.49443 4.10842 12.84451 -2.868136 -0.743515 -3.224036
3.80562 4.98184 11.62733 -0.743546 -3.929441 1.407108
2.18959 0.49704 15.28655 1.358161 2.515927 1.927730
16.54049 2.37299 15.99057 0.197005 -3.981958 -0.835166
0.42264 4.96787 0.90915 3.883538 -1.197115 -0.698490
4.81910 12.47138 4.30410 -3.010162 -1.142176 2.260901
4.24750 10.17320 1.98973 3.649249 0.764233 2.686338
2.09169 10.81456 4.20786 1.893749 -0.925714 -3.832153
3.25083 5.10930 7.45262 2.531473 3.281708 0.844350
1.46396 5.48672 9.85695 3.723984 -1.053014 -0.727561
3.10053 7.78026 14.06610 4.668529 0.003316 1.161398
4.72231 10.71278 14.65595 -3.487835 -0.042049 -2.346222
5.83784 8.26650 12.69608 -3.305734 4.706745 -1.917791
3.28451 9.88972 11.90737 -1.496005 -2.128140 3.578379
2.90992 6.55112 16.80016 -0.195606 -1.676758 -3.816651
0.31324 6.41674 15.16330 -1.780994 -0.538638 4.511724
3.33864 15.05806 5.60950 3.116485 -1.123484 -2.320948
2.44996 14.64926 0.89850 -3.920310 -0.193460 1.287465
5.13936 0.53927 5.29143 -4.357621 -0.984645 1.276414
5.27995 15.28051 3.15082 -0.464970 3.829009 1.077696
2.75421 0.01417 3.15459 0.370946 -3.850931 0.294380
2.36085 12.28277 6.13277 1.997435 2.988107 2.765281
16.84038 13.64727 7.62873 1.040633 -3.312406 -1.841292
3.09611 13.45045 13.37576 2.176064 1.419683 1.660415
4.92252 16.28130 14.17586 -3.740763 1.305319 -1.782924
4.86151 14.87227 11.14236 0.973715 2.177821 1.771556
2.21438 16.42330 12.53968 1.358201 -2.319955 -2.545953
2.05664 11.95400 16.04203 2.215180 3.626695 0.392615
16.70516 14.03858 16.42640 1.605323 -3.929286 -1.226757
6.17209 16.63227 0.52051 1.172092 3.154900 1.983689
9.56344 2.59750 5.26278 -0.726519 2.925103 4.246542
7.90388 2.31332 1.09451 -5.073941 0.397180 -4.216987
10.90965 5.49872 5.57801 -3.849300 -0.993671 0.428758
11.54399 3.33358 3.09631 0.812886 3.597631 0.250647
8.43382 4.95501 3.12325 0.253181 0.149036 0.288359
8.18474 1.43546 7.69401 -3.170312 2.420944 0.061881
5.29580 2.54426 7.90906 -2.046089 -10.067298 2.981680
5.98399 16.76599 8.90928 2.380462 1.332575 2.511507
8.83067 2.87010 13.42842 4.037811 -0.031545 0.455106
7.17996 2.09327 10.55989 -1.162231 2.857888 -2.611056
10.41324 5.75042 13.71929 -2.978936 -0.752257 -1.082153
11.67200 3.31848 11.87505 -1.216316 3.759049 -0.893822
8.97366 4.70664 11.01785 -2.116832 -2.588590 2.877455
8.15630 0.52187 15.38288 0.559376 3.910858 0.874996
6.13668 4.84067 0.50564 2.489811 2.212522 1.329360
8.95611 7.96409 5.66862 3.770324 0.317482 1.384849
6.46227 7.75757 1.65128 -0.219231 1.204294 -3.384587
10.80231 10.47246 6.67204 -2.666106 1.659917 -2.177643
11.26629 9.37701 3.68892 1.124155 -1.124097 3.851482
8.47888 5.58572 7.81841 1.584239 14.440524 7.327707
5.79195 7.00665 7.72121 1.617386 -3.600465 0.053865
6.14166 4.99903 9.87113 4.239993 -0.068532 1.191433
9.69436 8.94976 14.21063 -0.927495 -1.385542 -2.564571
7.89406 7.69977 10.21410 -3.538683 -0.196232 -0.683656
10.89140 11.70094 12.64726 -2.830276 -0.304785 2.342740
10.59856 9.00868 11.05246 0.990520 3.905166 1.721008
7.91850 10.46285 11.86025 1.481473 -3.939834 -0.074236
8.62946 6.65536 16.33841 -2.953041 0.830250 -1.845499
5.69598 7.35846 15.60688 -2.104013 -3.068092 2.254646
6.71306 2.66767 5.42936 4.219619 -2.638894 -1.786352
5.95810 1.15081 3.00852 3.007835 -6.221742 -0.709906
8.21853 12.02133 7.51874 1.083091 3.288093 -0.776069
5.12444 13.11511 7.61249 1.564816 0.593256 -2.604478
9.08566 14.33207 13.26520 4.315684 1.376355 -1.147256
7.57183 14.23326 9.61308 -3.138974 1.679245 -1.727652
10.64561 0.24002 13.46021 -4.031252 0.177755 0.020724
10.75613 15.37245 10.79715 1.583574 1.732436 3.077280
7.80011 16.73208 11.66713 0.785980 -3.538611 -1.256248
9.76953 12.43269 15.46754 -2.029374 2.111957 -3.002529
14.91656 2.59276 5.48833 3.787404 0.317212 -0.260109
13.57576 3.43761 0.49529 -3.133474 -0.794480 1.858689
16.95271 5.10851 5.28587 -3.630768 -0.009890 -0.963953
0.10985 2.79421 3.14216 -0.214535 3.906082 -0.045693
14.55281 4.95839 3.27780 -0.708236 -3.993095 -1.024844
14.97004 0.54143 8.06639 -0.803942 3.733957 -1.412660
13.04226 0.66167 10.66316 0.509639 -2.357103 -2.964269
14.62232 2.52354 13.26973 2.057959 1.706432 2.930306
13.77429 3.38930 9.23357 -2.158890 -1.824714 2.385461
14.32932 5.37089 14.80799 3.276834 0.846699 -1.172355
14.17262 5.35315 11.70602 -1.142385 -4.234438 1.350199
13.59545 0.74298 15.68651 1.450695 3.901124 0.038479
10.82667 2.62589 15.86283 0.699134 -3.219445 -1.182787
12.24262 6.00399 1.66454 4.158017 -0.880710 0.499018
16.88390 8.34109 5.74039 -4.018078 0.352834 -1.708567
14.02272 8.52357 2.48290 -3.235750 -2.550688 0.592541
16.58351 11.57497 5.45161 -3.701618 -0.998660 1.456340
16.25615 9.74173 3.09275 2.539314 1.875115 3.248702
13.95874 9.60520 5.33407 1.519728 -1.428371 -3.231696
10.73213 7.61631 8.16447 -0.462440 -3.539843 -3.675429
11.62455 5.77360 9.82056 3.128436 -2.668887 -0.010495
15.02495 8.54144 15.24401 4.067671 -1.128165 -1.507145
12.60515 9.01840 8.58955 -0.818976 0.866543 3.133416
16.92438 11.19941 15.34043 -3.825289 0.303947 -2.414946
0.84572 8.80240 13.65408 -2.194592 3.269582 -1.348352
15.20864 6.41661 0.51748 -2.709014 2.501628 -2.242898
14.83934 14.34004 5.32047 3.529978 -0.578918 0.611089
13.96586 15.20169 16.92397 -1.502854 -2.734940 1.257250
16.95529 0.05598 5.49098 -3.505062 0.029024 0.083698
0.48609 14.74243 3.40673 -0.411812 4.089267 -0.513325
15.00118 16.35619 2.83818 0.296538 -3.446336 1.016689
14.04436 11.93547 7.52393 0.570446 3.663815 0.096200
11.17291 13.54843 7.62028 0.730260 -3.937339 0.242292
11.95479 11.85684 10.15249 2.131841 -1.220144 -3.105449
16.20283 13.58051 13.32988 -1.784199 2.194176 2.822461
13.63199 14.61639 9.42114 -3.522979 -1.052322 1.195884
16.27002 16.78671 14.08411 -3.385271 0.453296 -0.987659
16.34803 15.65017 11.05643 1.872600 0.676382 3.582832
13.54022 15.32250 12.63857 2.475349 0.936452 -3.206173
14.17120 12.39102 15.48194 1.830404 3.636717 -0.019644
12.02980 14.28413 14.40028 -1.318694 -3.095062 2.006076
2.78097 4.86696 2.92239 -0.239996 -2.621999 0.335761
0.65221 12.32849 1.86326 0.534403 0.646740 -0.212023
5.25584 2.11707 15.97964 0.255960 -2.290596 -0.186822
6.02108 3.95758 7.17045 -3.000678 5.041180 -0.389718
0.61072 11.31160 11.92909 4.130366 0.216177 -0.821620
4.67170 13.55951 16.06334 0.035233 -0.012171 0.154300
2.13586 15.33922 9.62263 -1.495292 5.214940 1.188183
8.74900 10.79634 4.58019 0.886787 -3.737028 0.790984
8.65416 2.41441 3.14584 -0.620375 -3.113138 -0.220371
7.56216 14.93135 6.49910 1.742868 -2.211583 0.605984
11.91224 0.96140 1.27460 1.462674 -0.075825 -0.574044
12.55615 6.83240 4.65963 -8.130779 4.999056 -2.791982
13.56291 7.36750 10.09607 0.617875 -1.183753 -0.643518
13.63877 9.58161 11.43018 -3.567631 1.162636 0.617040
2.01875 3.93433 15.49252 -0.724714 1.146832 0.226447
0.80719 8.56635 10.60864 0.927692 -0.181516 1.098615
8.30306 4.36653 7.22002 3.154029 -2.763054 -1.124334
6.30879 10.13721 16.65690 -2.712412 -3.291094 -1.207362
8.18220 16.18118 2.73184 -0.201472 -1.178514 -3.267297
7.96861 16.99792 4.90810 -1.243514 2.152755 1.724949
4.06078 7.05460 9.69877 -1.897812 -0.071406 -0.253031
1.30566 3.16803 11.80126 2.112534 -1.106874 -0.646259
7.42001 6.80237 13.34899 1.805055 0.525489 1.317897
4.86860 9.23895 5.07999 -1.534734 -0.129774 1.095062
2.03205 9.36990 1.27419 -1.705409 -1.621171 0.493295
15.50776 6.31228 7.96811 0.202705 -0.633014 0.525564
1.59238 7.89379 7.66995 -0.894718 -1.238086 -0.300601
1.01827 10.76850 8.69560 -0.523520 0.818532 -0.723652
2.84571 13.68760 9.03106 2.959995 -6.667872 -3.004753
7.43324 10.75401 2.64652 -1.725825 -1.294889 -2.841391
7.04498 11.96965 0.19005 2.370977 5.062482 1.921741
9.76820 12.84064 4.73553 4.313972 5.880739 0.713039
8.09469 15.12786 16.16768 1.390938 -0.944451 0.587314
15.14182 13.10798 2.18879 0.755899 0.698101 -1.094209
5.32870 9.80805 9.85190 -0.236745 1.045436 0.662302
7.01124 12.79108 13.81987 -0.779245 -2.156728 -0.229476
12.11836 14.73119 2.60820 -0.603726 2.215463 0.763956
11.72541 1.30575 7.69609 0.760101 0.109079 -1.269130
0.10047 4.74601 13.15810 -3.076148 1.598467 1.691355
14.17886 6.67724 4.84300 13.081065 -0.755601 1.442313
15.30148 10.50459 12.58093 -0.257238 0.863176 4.629487
12.78592 8.35610 16.47379 0.834886 0.614307 -0.003175
11.62456 12.89915 0.35494 0.229680 0.176166 0.524524
3.27184 5.43770 2.15134 0.614130 0.181414 -0.692061
1.70236 12.45598 2.11278 1.558668 -0.626782 -0.248600
4.61900 2.40726 16.83651 0.037568 -0.205985 -0.097810
2.22120 5.58905 3.49773 -0.473642 0.274760 0.672271
0.26607 11.65768 1.10669 0.207605 -1.186834 -1.296543
5.57227 3.01479 15.46124 0.168668 0.321594 -0.266466
6.09536 8.98276 4.65911 0.640484 0.267385 -0.697106
2.27266 10.10242 0.18136 -0.254394 0.848821 -0.082134
15.01822 7.47105 8.52254 0.585277 -0.015539 -0.955890
2.44047 8.88410 7.40717 0.891100 -0.101441 0.061730
2.02823 10.47204 9.57388 0.151029 1.022299 -0.662183
3.98572 12.96748 9.13304 0.810567 -1.495245 -0.662678
6.92556 12.00477 2.87558 -0.407097 -0.455758 0.038398
7.27688 12.54353 1.34459 1.165720 2.646733 0.555935
8.51224 13.23477 4.53419 -0.332320 -0.031475 0.334037
6.98502 15.69514 15.68533 -0.367142 -0.783226 -0.436432
14.43982 12.31347 2.95374 -1.321431 -0.167158 0.730461
5.89310 10.04151 8.65364 0.869199 -0.140693 0.055838
6.87544 13.93148 13.15512 0.290559 0.806371 0.334701
11.94707 13.48836 3.04972 0.641949 -0.467019 -0.031341
10.64815 1.03335 8.43037 -0.030946 -0.120635 0.924359
0.33441 5.84442 12.43087 -0.548783 0.398801 -0.233378
13.53932 5.52286 5.12038 3.711315 -2.386704 1.947963
16.00586 10.26122 11.50645 0.701307 -0.651399 -0.145028
11.49803 8.10313 16.35970 -1.037619 -0.705535 0.580574
11.73537 11.56524 0.27655 0.390181 -0.339103 -0.750659
6.96863 4.06222 6.72746 -1.926936 0.351005 -0.728396
6.04256 3.79133 8.24487 0.999959 2.264899 0.780675
5.55083 3.10630 6.65863 -0.031816 2.013262 -2.459122
16.97895 11.46104 12.73721 -0.394160 1.090515 1.340092
1.39090 12.07352 11.97231 0.434628 0.311239 -0.091236
0.07373 11.42188 11.01309 -0.267631 0.426044 -0.832286
5.73867 13.51441 15.74944 -1.060823 0.285824 0.057546
4.30195 14.60121 16.03089 -0.049826 -0.276078 -0.147990
4.61136 13.21085 0.10532 -0.076850 0.077129 -0.053200
1.48213 14.59228 9.19202 -2.501429 1.263763 0.514403
2.51790 16.01131 8.83741 -0.027410 0.178816 0.074989
2.98433 14.89298 10.15231 0.098476 1.902452 1.950759
7.85539 10.28088 4.27567 -0.272000 -1.185571 1.263919
8.47939 11.46917 5.34069 -1.270921 -0.433244 1.241305
9.16666 11.39287 3.75003 -0.387931 -1.652722 -0.060920
9.56663 2.39340 3.75463 -0.070194 -0.836426 -0.991409
8.81519 1.85307 2.21292 0.714572 0.066163 0.701187
8.42033 3.46145 2.99491 0.749034 0.086529 0.017230
6.93193 15.50610 7.13368 -1.485679 0.702389 1.480429
7.35062 14.07490 5.84359 -0.463245 -0.631048 0.069916
6.95891 15.45456 5.74353 -0.321580 0.345071 -0.422257
12.61763 1.13126 2.11690 -0.301193 -0.065056 -0.341986
10.93482 1.30058 1.52039 -1.010166 0.338618 0.381101
11.90029 16.89843 1.02304 -0.092687 -0.176344 -0.137704
13.03748 6.07967 3.98109 -3.629684 -0.118917 -2.148763
12.90852 6.75431 5.70887 -3.319496 0.696679 1.528940
11.46750 6.69194 4.67421 -0.894980 -0.572300 0.168335
14.08007 8.28250 9.96223 0.803779 0.303180 -0.664578
12.92280 7.42960 10.97541 -0.470283 -0.459832 -0.389814
14.24685 6.55727 10.20994 0.680171 -0.730356 0.339698
13.41505 10.09549 12.40874 -1.052307 -0.533750 -1.318672
13.80529 8.55732 11.62194 0.254502 -0.449654 0.985038
14.51625 9.99522 10.99784 -0.396717 0.185408 -1.758462
2.25080 4.21177 14.45885 -0.509027 -0.289755 0.374583
2.89508 3.58481 16.01530 0.137140 -0.076330 0.066954
1.26096 3.17712 15.51190 -0.913800 -0.205492 -0.178545
1.36413 7.62398 10.54953 -0.330616 -0.131998 0.245250
16.74003 8.36052 10.68955 -0.260568 -0.149377 0.023704
1.01624 9.07686 9.66028 -0.403951 -0.761629 0.515625
7.86849 5.13904 6.51202 -0.391959 -1.715476 -3.344102
7.70355 4.27435 8.14858 -0.310052 -2.797438 0.852707
9.42392 4.55426 7.40357 1.703166 -3.185267 -1.470487
5.66150 11.04362 16.41202 -0.041945 -2.366759 -0.459681
7.35604 10.34763 16.44951 0.227805 -1.657231 -0.642344
5.95941 9.31193 16.04955 -0.243195 -0.606324 -0.483490
8.72553 15.97168 1.80747 -0.042984 -0.260609 -0.444492
8.66708 0.01295 3.20991 0.285864 -0.117608 -0.944096
8.22952 15.31104 3.37360 0.466006 -0.460863 -0.203150
9.01825 16.92089 4.69723 0.627605 -0.280661 0.667642
7.41588 16.14609 4.49682 0.113686 0.617745 0.694533
7.81897 0.05677 5.97371 0.110448 0.242442 0.474262
4.82846 6.31913 9.81660 0.096406 -0.445907 0.422804
4.46033 7.89611 9.13691 -0.334813 -0.110633 0.154402
3.67478 7.34919 10.68151 0.080986 0.156184 0.008859
1.42564 2.09030 11.66520 0.352064 0.134115 -0.129150
1.60416 3.36894 12.84691 0.217904 -0.424326 -0.726850
0.27517 3.44609 11.62107 0.131290 -0.573353 -0.615193
6.56316 6.89954 14.03737 0.687637 -0.007859 -0.512930
7.43354 7.53852 12.52932 0.829679 -0.684113 0.648497
7.42650 5.85305 12.89358 0.149158 -1.305568 -0.346994
-----------------------------------------------------------------------------------
total drift: 0.038176 0.033117 -0.059428
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.9013137035 eV
energy without entropy= -1801.8549155603 energy(sigma->0) = -1801.88584766
d Force = 0.5037459E-01[ 0.503E-01, 0.504E-01] d Energy = 0.5036378E-01 0.108E-04
d Force =-0.1992009E-01[-0.201E-01,-0.198E-01] d Ewald =-0.1991918E-01-0.910E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.46E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 146 -------------------------------------------
--------------------------------------------
Iteration 146( 1) number of electron 1312.0000250 magnetization
--------------------------------------------
Iteration 146( 2) number of electron 1312.0000250 magnetization
--------------------------------------------
Iteration 146( 3) number of electron 1312.0000250 magnetization
--------------------------------------------
Iteration 146( 4) number of electron 1312.0000250 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.3027831 -505.7710194 -541.9031414 -5.4164813 -3.9276767 37.9626346
in kB -173.2630316 -164.9368739 -176.7199121 -1.7663675 -1.2808538 12.3799863
external PRESSURE = -171.6399392 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.51 kB
total pressure = -168.13 kB
Total+kin. -169.673 -161.286 -173.422 -2.144 -0.980 12.437
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12465 1.33924 16.78544 0.177098 -0.647958 0.027681
4.13635 1.63314 6.54920 -2.185312 -0.901981 -1.407507
1.37797 3.74690 1.97387 -1.182977 -0.290834 -0.702943
4.15787 4.05786 4.13553 0.895821 0.478601 1.282150
1.77546 1.76798 8.61813 -0.022163 0.949141 0.073359
4.08864 1.03148 14.66386 -0.942583 -0.752037 -1.343624
2.40376 4.12892 10.64659 0.761345 0.934813 -1.626835
4.57702 3.98468 13.03219 0.289592 -0.065969 -0.420713
1.39670 5.47947 16.38762 -1.164745 1.093173 0.708888
4.99675 5.44456 6.84298 -2.492929 1.430073 -1.086050
0.97877 10.59856 2.66089 -0.650771 -0.124539 2.236148
3.99514 10.73418 3.83866 -1.158070 1.015860 -1.805374
2.63171 6.34863 8.69361 0.754909 -2.390693 -0.130091
3.99896 6.59703 15.27477 -0.765335 0.334987 0.511946
1.39757 9.61840 12.04400 1.169715 -0.665414 1.737974
4.21319 9.19277 13.34069 -0.234724 0.334899 -0.626776
1.24202 13.26317 0.27357 -0.179992 1.176113 -0.986701
4.01021 13.25860 5.88228 -1.377119 -0.483395 -0.219780
1.52569 15.85450 2.12522 -0.316378 0.223047 -0.109215
4.10172 16.17353 4.30054 -0.324383 0.063278 -0.385097
1.48875 12.63325 7.77451 -0.663131 -0.294578 -3.270710
3.63287 12.44756 15.00145 -1.559393 -0.824504 -1.380120
1.20598 16.34060 10.87234 -2.760445 2.472223 2.563329
3.83388 15.29666 12.83438 -0.660664 -0.120561 0.254582
6.87702 1.21264 16.74737 0.851304 -0.855621 0.190528
8.16565 2.78557 6.40581 1.741544 -4.885896 -1.508324
7.01199 3.81144 2.00356 -0.668830 0.342624 -1.034424
10.05725 4.15639 4.24696 0.580289 -0.111515 -0.413523
6.64853 1.48708 8.77471 0.975334 -1.189425 1.333665
9.64244 1.56046 14.56456 0.078707 0.119040 -0.389278
7.18972 3.98516 11.03443 0.122061 -0.625476 0.462193
9.97845 4.17271 12.52851 0.300788 0.341414 0.186827
6.73058 6.66276 0.02252 0.719619 -0.258478 0.596582
9.77648 6.67493 6.79552 1.861831 2.884111 -0.242969
6.05796 9.64956 1.45682 -2.199338 -1.575116 0.373212
10.02166 9.58426 5.20892 0.993917 -0.445045 0.511428
7.09502 6.38558 8.92761 -1.872999 1.574955 1.399102
8.98827 7.03075 14.35683 2.023063 -0.052379 0.728387
6.78101 9.00717 11.19272 2.170839 0.107278 0.606785
9.74072 9.99995 12.45479 0.143478 -0.295745 -0.550803
8.04837 13.04884 15.66854 2.398609 0.985079 -0.798750
10.01608 12.21610 6.76531 0.457995 -0.228333 2.867526
6.37807 16.55788 2.34531 -1.577362 0.389060 -1.308041
7.28114 1.58613 4.11701 -1.979791 0.007164 0.051768
7.09483 13.61328 7.76555 0.346465 -1.826731 1.844994
10.46510 13.17203 13.93890 0.119996 -0.223021 0.244316
6.57868 15.69508 10.38926 0.719387 -0.887954 -0.494649
9.59342 15.92009 12.30687 0.417582 -0.351753 0.010576
12.48512 1.94911 16.78169 0.829639 1.009416 -1.358017
16.02538 1.43791 6.61676 0.298513 -0.090010 0.291438
12.97221 4.36966 2.17164 -0.668228 -0.473281 -1.633683
15.86344 3.83962 4.27365 1.267987 -0.261970 0.300793
13.43892 1.47129 8.95007 1.382567 0.181755 2.364037
15.24571 1.38162 14.76030 -0.695648 -0.549234 0.055642
12.79687 4.42411 10.67410 -0.642165 0.443167 -0.249880
14.98624 4.45729 13.25789 -2.382645 0.697816 0.212056
13.59011 7.26194 1.11571 0.663801 -0.904904 1.187801
15.95606 6.64980 5.90768 4.219510 0.593717 0.224613
12.95639 8.57898 4.05893 0.095447 4.194894 -2.345331
15.87510 9.80242 4.92851 0.621160 -0.326537 -0.964534
12.46937 7.05502 8.59753 -4.031131 2.335988 2.436098
15.51166 6.68317 15.65246 -0.392479 -0.350491 0.188786
12.18854 9.87542 10.26988 -2.333097 0.353126 -2.885869
16.31398 9.70909 14.26995 2.206310 -1.319073 2.301379
13.00938 13.74213 15.99127 1.308671 0.147228 -1.234188
15.55934 12.87011 6.47628 0.199383 0.631788 -0.057136
14.10133 14.92485 1.84138 0.279793 0.837779 -0.606356
16.05245 15.64035 4.31667 0.036926 -0.264716 -1.102165
12.71292 12.95833 8.67356 -0.709623 0.016175 0.385391
15.96047 12.85841 15.13205 0.238241 -0.359496 0.250282
12.74305 15.72384 10.85417 0.378208 0.538096 0.246045
15.55652 15.38914 12.82175 0.339063 -0.074226 -1.001595
0.33754 16.97280 1.02521 3.877574 0.436130 -0.151558
3.19502 3.00095 5.51145 3.788610 -1.116071 -0.590121
2.26138 2.50847 0.79665 -4.041235 -0.386399 0.843992
4.97384 5.57748 4.98572 -1.467333 -2.682393 1.972684
5.56232 2.98398 3.19573 -1.214467 7.093830 -0.485190
2.81774 0.57695 7.54380 0.199310 4.128777 0.340638
0.40373 2.59731 7.47621 0.049436 -3.888883 0.558481
0.91805 1.10165 10.22121 2.062427 -2.496766 -2.770732
3.98531 2.09291 12.97895 1.328301 1.947968 3.160415
3.04246 3.05487 9.23642 -3.838840 -0.947174 1.396969
4.06603 4.68874 14.77893 3.069338 3.329822 -3.346523
6.49438 4.10841 12.84448 -2.867775 -0.743469 -3.223998
3.80557 4.98184 11.62737 -0.743152 -3.929698 1.407014
2.18962 0.49702 15.28652 1.358338 2.515913 1.927869
16.54057 2.37297 15.99053 0.196925 -3.982170 -0.834788
0.42269 4.96788 0.90916 3.883024 -1.197090 -0.698001
4.81907 12.47143 4.30415 -3.009958 -1.142251 2.260818
4.24746 10.17326 1.98978 3.649393 0.764133 2.686481
2.09170 10.81456 4.20782 1.894122 -0.925783 -3.831573
3.25081 5.10934 7.45261 2.531852 3.281377 0.843955
1.46399 5.48674 9.85698 3.723546 -1.053387 -0.727509
3.10058 7.78029 14.06609 4.668571 0.003287 1.161862
4.72232 10.71283 14.65599 -3.488217 -0.041581 -2.346002
5.83778 8.26660 12.69600 -3.303608 4.704675 -1.916540
3.28451 9.88973 11.90737 -1.496403 -2.128777 3.578919
2.90990 6.55106 16.80009 -0.195546 -1.676174 -3.815731
0.31325 6.41673 15.16339 -1.781281 -0.538393 4.512137
3.33869 15.05811 5.60948 3.116448 -1.123387 -2.321499
2.44999 14.64919 0.89852 -3.920501 -0.192677 1.287419
5.13930 0.53935 5.29143 -4.357768 -0.984476 1.276625
5.27997 15.28055 3.15078 -0.465157 3.828082 1.077683
2.75424 0.01410 3.15450 0.370945 -3.850305 0.294784
2.36083 12.28279 6.13279 1.998022 2.987937 2.765052
16.84036 13.64722 7.62873 1.040240 -3.312726 -1.841710
3.09611 13.45049 13.37577 2.176070 1.420214 1.660472
4.92253 16.28137 14.17581 -3.741507 1.305209 -1.782630
4.86154 14.87228 11.14243 0.973617 2.178401 1.771421
2.21438 16.42327 12.53963 1.358310 -2.319802 -2.545601
2.05667 11.95400 16.04206 2.215175 3.626581 0.392793
16.70521 14.03854 16.42640 1.606200 -3.929080 -1.226785
6.17211 16.63233 0.52046 1.171528 3.154537 1.983764
9.56339 2.59751 5.26287 -0.726490 2.924136 4.244669
7.90385 2.31334 1.09443 -5.073429 0.396689 -4.216433
10.90962 5.49872 5.57795 -3.848241 -0.992068 0.430414
11.54398 3.33359 3.09630 0.814259 3.597779 0.249572
8.43384 4.95501 3.12329 0.253220 0.146464 0.287944
8.18475 1.43552 7.69409 -3.170399 2.420492 0.061521
5.29581 2.54416 7.90909 -2.043335 -10.066438 2.979827
5.98403 16.76612 8.90925 2.380539 1.331622 2.512165
8.83066 2.87013 13.42847 4.037924 -0.031586 0.454934
7.17994 2.09329 10.55989 -1.162473 2.857748 -2.611389
10.41324 5.75044 13.71929 -2.978518 -0.752757 -1.082278
11.67203 3.31850 11.87504 -1.216418 3.759034 -0.893621
8.97365 4.70659 11.01783 -2.116593 -2.588290 2.877705
8.15634 0.52191 15.38288 0.559430 3.910869 0.874655
6.13670 4.84066 0.50566 2.489366 2.213551 1.328127
8.95606 7.96405 5.66863 3.770705 0.317574 1.385043
6.46228 7.75760 1.65127 -0.219347 1.203609 -3.383903
10.80230 10.47248 6.67198 -2.665644 1.659389 -2.176616
11.26628 9.37701 3.68886 1.124073 -1.124496 3.852724
8.47880 5.58579 7.81848 1.578997 14.421193 7.319500
5.79194 7.00659 7.72124 1.618088 -3.599826 0.054267
6.14161 4.99905 9.87117 4.240816 -0.068181 1.191031
9.69435 8.94972 14.21067 -0.927699 -1.386302 -2.564587
7.89405 7.69979 10.21412 -3.538291 -0.197112 -0.684230
10.89144 11.70095 12.64728 -2.830276 -0.305327 2.341460
10.59854 9.00871 11.05244 0.990673 3.904794 1.720700
7.91849 10.46281 11.86018 1.481664 -3.940020 -0.074285
8.62949 6.65533 16.33836 -2.952957 0.830187 -1.845209
5.69597 7.35842 15.60684 -2.103928 -3.067583 2.254916
6.71313 2.66768 5.42938 4.218361 -2.639171 -1.787801
5.95817 1.15069 3.00846 3.007074 -6.218536 -0.709238
8.21859 12.02126 7.51869 1.083447 3.288117 -0.775356
5.12443 13.11512 7.61246 1.564553 0.592853 -2.603818
9.08568 14.33216 13.26519 4.314605 1.376872 -1.148167
7.57182 14.23323 9.61317 -3.138872 1.679714 -1.728137
10.64559 0.24004 13.46018 -4.031407 0.178046 0.020736
10.75614 15.37239 10.79725 1.583633 1.732659 3.076352
7.80009 16.73204 11.66712 0.785872 -3.538363 -1.256730
9.76946 12.43274 15.46747 -2.029593 2.111421 -3.001907
14.91664 2.59273 5.48831 3.787302 0.318004 -0.260064
13.57572 3.43755 0.49526 -3.132904 -0.793216 1.858538
16.95269 5.10847 5.28590 -3.631264 -0.008218 -0.963741
0.10994 2.79417 3.14224 -0.214679 3.906424 -0.046527
14.55281 4.95829 3.27778 -0.707912 -3.992376 -1.024084
14.97003 0.54139 8.06633 -0.803849 3.734462 -1.412168
13.04225 0.66163 10.66313 0.509788 -2.357221 -2.964024
14.62235 2.52356 13.26984 2.057673 1.706215 2.929718
13.77421 3.38933 9.23350 -2.158279 -1.824488 2.385767
14.32939 5.37088 14.80803 3.276245 0.846687 -1.172562
14.17264 5.35317 11.70601 -1.142641 -4.234600 1.350517
13.59537 0.74308 15.68651 1.451582 3.900981 0.037744
10.82669 2.62586 15.86288 0.698753 -3.218647 -1.183392
12.24262 6.00401 1.66458 4.157738 -0.881094 0.498947
16.88386 8.34103 5.74039 -4.017838 0.352291 -1.708589
14.02266 8.52366 2.48294 -3.234703 -2.551350 0.592940
16.58344 11.57504 5.45161 -3.701378 -0.999832 1.456682
16.25612 9.74175 3.09281 2.539538 1.874325 3.248992
13.95877 9.60514 5.33407 1.519527 -1.429299 -3.231208
10.73209 7.61628 8.16448 -0.462012 -3.539423 -3.675319
11.62457 5.77354 9.82056 3.128294 -2.668394 -0.010514
15.02501 8.54146 15.24401 4.067733 -1.128844 -1.507155
12.60514 9.01840 8.58954 -0.819040 0.866159 3.133261
16.92433 11.19943 15.34043 -3.824550 0.303271 -2.415302
0.84574 8.80240 13.65405 -2.194776 3.269468 -1.348214
15.20857 6.41663 0.51742 -2.708089 2.501386 -2.241883
14.83935 14.34001 5.32047 3.530603 -0.579463 0.612011
13.96584 15.20166 16.92408 -1.501050 -2.733661 1.255463
16.95527 0.05599 5.49098 -3.504335 0.029415 0.084239
0.48608 14.74251 3.40677 -0.410411 4.088797 -0.513683
15.00121 16.35610 2.83815 0.298652 -3.445131 1.017720
14.04431 11.93553 7.52395 0.570040 3.663259 0.096767
11.17291 13.54839 7.62026 0.729712 -3.937767 0.243057
11.95488 11.85687 10.15253 2.131542 -1.220044 -3.106027
16.20283 13.58056 13.32992 -1.784157 2.194683 2.821463
13.63192 14.61637 9.42111 -3.523156 -1.052628 1.196097
16.26996 16.78674 14.08403 -3.385171 0.453651 -0.987367
16.34801 15.65024 11.05643 1.872887 0.676163 3.582955
13.54023 15.32257 12.63851 2.475147 0.936147 -3.206364
14.17119 12.39104 15.48195 1.832632 3.635978 -0.021156
12.02976 14.28412 14.40029 -1.319327 -3.094157 2.003114
2.78103 4.86692 2.92241 -0.241491 -2.621551 0.334609
0.65232 12.32851 1.86326 0.534719 0.644005 -0.213618
5.25586 2.11702 15.97964 0.253239 -2.289663 -0.184008
6.02109 3.95775 7.17039 -3.006585 5.035105 -0.389019
0.61080 11.31162 11.92908 4.137856 0.215817 -0.827361
4.67165 13.55950 16.06325 0.037888 -0.008139 0.157323
2.13583 15.33931 9.62265 -1.485595 5.205498 1.180206
8.74904 10.79625 4.58024 0.887690 -3.741292 0.784528
8.65419 2.41434 3.14577 -0.618402 -3.112607 -0.220171
7.56218 14.93130 6.49909 1.740597 -2.212944 0.599883
11.91228 0.96140 1.27459 1.469328 -0.076911 -0.574202
12.55598 6.83236 4.65957 -8.112411 4.992491 -2.787645
13.56293 7.36748 10.09612 0.609836 -1.186749 -0.643173
13.63875 9.58158 11.43016 -3.574917 1.169395 0.622009
2.01874 3.93431 15.49245 -0.725623 1.150367 0.227149
0.80715 8.56636 10.60867 0.928430 -0.183981 1.095682
8.30313 4.36650 7.22002 3.158040 -2.750110 -1.120578
6.30881 10.13713 16.65689 -2.716065 -3.286927 -1.208242
8.18220 16.18124 2.73183 -0.202304 -1.180730 -3.269985
7.96861 16.99781 4.90818 -1.247089 2.154714 1.721388
4.06081 7.05456 9.69883 -1.901746 -0.068986 -0.253752
1.30576 3.16807 11.80119 2.113701 -1.109922 -0.642626
7.41995 6.80231 13.34902 1.805384 0.533574 1.319911
4.86866 9.23896 5.07994 -1.537224 -0.129320 1.096291
2.03209 9.36987 1.27426 -1.705686 -1.620100 0.492308
15.50774 6.31224 7.96813 0.200179 -0.628230 0.526456
1.59237 7.89378 7.66995 -0.894858 -1.238222 -0.300567
1.01824 10.76849 8.69557 -0.519218 0.818081 -0.720553
2.84577 13.68757 9.03103 2.953569 -6.652065 -2.999245
7.43325 10.75403 2.64652 -1.728445 -1.290841 -2.839108
7.04499 11.96968 0.19003 2.369011 5.058805 1.918781
9.76822 12.84065 4.73556 4.314167 5.880443 0.714355
8.09467 15.12790 16.16768 1.390318 -0.944780 0.586861
15.14179 13.10798 2.18870 0.760076 0.699969 -1.096901
5.32865 9.80804 9.85192 -0.235745 1.045186 0.660743
7.01129 12.79105 13.81991 -0.779005 -2.158496 -0.229046
12.11834 14.73121 2.60817 -0.602012 2.217225 0.763854
11.72541 1.30581 7.69608 0.760066 0.109669 -1.268764
0.10046 4.74607 13.15812 -3.076431 1.598025 1.689844
14.17894 6.67722 4.84302 13.061642 -0.759615 1.438934
15.30154 10.50460 12.58095 -0.259476 0.863936 4.633753
12.78594 8.35606 16.47380 0.837779 0.614377 -0.002546
11.62460 12.89918 0.35493 0.230360 0.175821 0.523554
3.27159 5.43787 2.15132 0.614849 0.180937 -0.691983
1.70259 12.45591 2.11264 1.557688 -0.627379 -0.248840
4.61899 2.40714 16.83669 0.039620 -0.206508 -0.101126
2.22112 5.58896 3.49767 -0.474009 0.274847 0.673271
0.26659 11.65738 1.10663 0.208709 -1.184933 -1.295225
5.57218 3.01475 15.46120 0.168545 0.321741 -0.265990
6.09527 8.98277 4.65894 0.643044 0.266773 -0.698075
2.27244 10.10259 0.18147 -0.254346 0.847818 -0.081674
15.01829 7.47131 8.52262 0.586858 -0.019970 -0.957891
2.44053 8.88404 7.40721 0.891073 -0.101045 0.061630
2.02856 10.47222 9.57384 0.146856 1.022325 -0.664927
3.98588 12.96720 9.13283 0.809897 -1.490275 -0.660435
6.92551 12.00502 2.87547 -0.405156 -0.459626 0.037215
7.27689 12.54372 1.34440 1.165737 2.647241 0.557832
8.51228 13.23472 4.53416 -0.333039 -0.031436 0.334155
6.98488 15.69485 15.68529 -0.366943 -0.782635 -0.436244
14.43998 12.31347 2.95356 -1.323823 -0.169747 0.733153
5.89305 10.04154 8.65360 0.868415 -0.140975 0.057301
6.87509 13.93126 13.15503 0.290335 0.808103 0.333993
11.94715 13.48838 3.04964 0.641893 -0.467964 -0.031591
10.64821 1.03303 8.43030 -0.030878 -0.120797 0.924418
0.33408 5.84451 12.43083 -0.548692 0.398274 -0.232951
13.53969 5.52268 5.12071 3.707861 -2.379796 1.944538
16.00591 10.26127 11.50669 0.703567 -0.652580 -0.149456
11.49821 8.10284 16.35958 -1.040214 -0.706223 0.580276
11.73563 11.56526 0.27639 0.389890 -0.338717 -0.750935
6.96838 4.06216 6.72716 -1.920703 0.352869 -0.728678
6.04227 3.79169 8.24487 0.999047 2.262307 0.778017
5.55085 3.10660 6.65825 -0.032312 2.014967 -2.453408
16.97952 11.46128 12.73719 -0.401686 1.091279 1.348836
1.39107 12.07350 11.97219 0.434800 0.310065 -0.091919
0.07370 11.42210 11.01328 -0.269108 0.426017 -0.834789
5.73878 13.51450 15.74945 -1.064288 0.286128 0.057969
4.30179 14.60130 16.03114 -0.048397 -0.279801 -0.148522
4.61138 13.21069 0.10525 -0.076819 0.077520 -0.054639
1.48202 14.59248 9.19202 -2.502051 1.259592 0.512014
2.51801 16.01154 8.83748 -0.028462 0.177084 0.075873
2.98436 14.89345 10.15275 0.100477 1.896420 1.947476
7.85537 10.28090 4.27596 -0.271567 -1.186390 1.262318
8.47934 11.46894 5.34050 -1.271417 -0.426866 1.248025
9.16671 11.39292 3.75011 -0.388498 -1.654213 -0.060095
9.56666 2.39322 3.75466 -0.070706 -0.837360 -0.991154
8.81526 1.85278 2.21289 0.713917 0.069000 0.702826
8.42076 3.46157 2.99525 0.746007 0.086552 0.014011
6.93194 15.50599 7.13362 -1.486907 0.703262 1.481619
7.35063 14.07462 5.84368 -0.462696 -0.627877 0.071579
6.95882 15.45458 5.74341 -0.318902 0.342090 -0.419142
12.61784 1.13124 2.11693 -0.303940 -0.065498 -0.344755
10.93500 1.30076 1.52017 -1.014369 0.339734 0.382978
11.90030 16.89841 1.02298 -0.092858 -0.175137 -0.137160
13.03721 6.07944 3.98079 -3.627416 -0.115446 -2.141039
12.90807 6.75460 5.70912 -3.315661 0.694173 1.522657
11.46724 6.69189 4.67437 -0.894355 -0.571933 0.168504
14.08000 8.28230 9.96226 0.807158 0.309696 -0.665079
12.92263 7.42958 10.97536 -0.469395 -0.459035 -0.390054
14.24666 6.55723 10.21007 0.682862 -0.733168 0.339610
13.41475 10.09555 12.40883 -1.049429 -0.535570 -1.323561
13.80555 8.55758 11.62214 0.254481 -0.457351 0.985156
14.51600 9.99521 10.99778 -0.391134 0.188907 -1.759336
2.25069 4.21192 14.45881 -0.508125 -0.290058 0.374372
2.89496 3.58493 16.01538 0.139451 -0.077333 0.067007
1.26100 3.17716 15.51184 -0.915429 -0.207250 -0.178555
1.36422 7.62403 10.54917 -0.331697 -0.131101 0.247269
16.73998 8.36038 10.68944 -0.259916 -0.149187 0.023776
1.01630 9.07672 9.66025 -0.404475 -0.759660 0.515597
7.86822 5.13887 6.51146 -0.385427 -1.717991 -3.333351
7.70339 4.27364 8.14862 -0.303037 -2.790113 0.847073
9.42458 4.55397 7.40324 1.688611 -3.180705 -1.469695
5.66108 11.04348 16.41173 -0.035336 -2.369816 -0.456926
7.35603 10.34747 16.44926 0.225959 -1.656181 -0.641813
5.95927 9.31171 16.04980 -0.242860 -0.606129 -0.483384
8.72560 15.97173 1.80746 -0.043855 -0.260844 -0.443981
8.66729 0.01284 3.20974 0.286472 -0.114369 -0.940609
8.22950 15.31109 3.37350 0.466210 -0.461907 -0.202122
9.01819 16.92081 4.69750 0.629871 -0.281457 0.665812
7.41572 16.14610 4.49682 0.114646 0.617972 0.694490
7.81885 0.05676 5.97369 0.109862 0.242365 0.476831
4.82844 6.31920 9.81665 0.099223 -0.449042 0.423172
4.46028 7.89591 9.13667 -0.334504 -0.109405 0.155645
3.67469 7.34907 10.68157 0.081874 0.156910 0.007643
1.42561 2.09027 11.66536 0.351980 0.135140 -0.130587
1.60457 3.36867 12.84689 0.215286 -0.422377 -0.728419
0.27535 3.44619 11.62101 0.130191 -0.572993 -0.614314
6.56321 6.89957 14.03761 0.688014 -0.007062 -0.515627
7.43397 7.53819 12.52903 0.827071 -0.683439 0.650332
7.42642 5.85317 12.89368 0.148942 -1.313297 -0.349297
-----------------------------------------------------------------------------------
total drift: 0.039853 0.034081 -0.061553
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1801.9520079843 eV
energy without entropy= -1801.9059671905 energy(sigma->0) = -1801.93666105
d Force = 0.5068141E-01[ 0.506E-01, 0.507E-01] d Energy = 0.5069428E-01-0.129E-04
d Force =-0.1950439E-01[-0.196E-01,-0.194E-01] d Ewald =-0.1950480E-01 0.406E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.47E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 147 -------------------------------------------
--------------------------------------------
Iteration 147( 1) number of electron 1312.0000251 magnetization
--------------------------------------------
Iteration 147( 2) number of electron 1312.0000251 magnetization
--------------------------------------------
Iteration 147( 3) number of electron 1312.0000251 magnetization
--------------------------------------------
Iteration 147( 4) number of electron 1312.0000251 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.3679484 -505.8297811 -541.9821644 -5.4089073 -3.9438143 37.9057829
in kB -173.2842827 -164.9560367 -176.7456823 -1.7638976 -1.2861164 12.3614464
external PRESSURE = -171.6620005 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.52 kB
total pressure = -168.14 kB
Total+kin. -169.684 -161.290 -173.440 -2.144 -0.984 12.420
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12466 1.33918 16.78546 0.176914 -0.646945 0.027438
4.13632 1.63313 6.54921 -2.182940 -0.900828 -1.406096
1.37793 3.74687 1.97387 -1.182363 -0.290969 -0.702486
4.15785 4.05787 4.13550 0.896646 0.478954 1.282930
1.77546 1.76799 8.61818 -0.022811 0.948773 0.073590
4.08859 1.03147 14.66386 -0.942095 -0.751925 -1.343310
2.40377 4.12888 10.64658 0.762428 0.936549 -1.628258
4.57696 3.98469 13.03214 0.290226 -0.065671 -0.420199
1.39671 5.47946 16.38767 -1.164821 1.092378 0.707666
4.99677 5.44453 6.84294 -2.494227 1.432352 -1.086445
0.97876 10.59858 2.66089 -0.650580 -0.124240 2.237178
3.99516 10.73420 3.83866 -1.158616 1.015814 -1.806024
2.63173 6.34867 8.69362 0.754823 -2.392299 -0.129840
3.99898 6.59706 15.27477 -0.765451 0.333828 0.511249
1.39752 9.61837 12.04397 1.170828 -0.664815 1.738629
4.21320 9.19274 13.34072 -0.234968 0.335057 -0.628390
1.24199 13.26316 0.27355 -0.179850 1.176349 -0.986709
4.01025 13.25859 5.88225 -1.377548 -0.483454 -0.219187
1.52566 15.85450 2.12519 -0.315734 0.223018 -0.108895
4.10164 16.17350 4.30053 -0.323800 0.063589 -0.385363
1.48877 12.63324 7.77446 -0.661054 -0.294173 -3.268557
3.63291 12.44758 15.00145 -1.560279 -0.825540 -1.381145
1.20600 16.34060 10.87234 -2.760821 2.473110 2.561017
3.83382 15.29671 12.83441 -0.660234 -0.120799 0.254353
6.87697 1.21265 16.74738 0.851630 -0.855822 0.190070
8.16566 2.78554 6.40577 1.741929 -4.884456 -1.505650
7.01200 3.81141 2.00354 -0.666780 0.341058 -1.033364
10.05721 4.15639 4.24694 0.580618 -0.112026 -0.412606
6.64848 1.48706 8.77476 0.974910 -1.187562 1.331669
9.64240 1.56049 14.56455 0.078256 0.118499 -0.389078
7.18971 3.98517 11.03444 0.121922 -0.625876 0.462177
9.97849 4.17271 12.52850 0.300572 0.341835 0.187022
6.73059 6.66276 0.02252 0.720597 -0.257730 0.596776
9.77647 6.67497 6.79552 1.857954 2.881529 -0.242266
6.05794 9.64954 1.45685 -2.198169 -1.574568 0.372378
10.02164 9.58425 5.20897 0.995374 -0.445614 0.510474
7.09502 6.38560 8.92768 -1.871889 1.572735 1.396546
8.98822 7.03073 14.35686 2.023471 -0.052740 0.729138
6.78102 9.00716 11.19270 2.169868 0.107650 0.607524
9.74074 9.99991 12.45474 0.142847 -0.296012 -0.550264
8.04838 13.04883 15.66858 2.399080 0.985926 -0.799450
10.01608 12.21612 6.76541 0.457370 -0.228765 2.865471
6.37805 16.55788 2.34531 -1.576672 0.389496 -1.308406
7.28116 1.58615 4.11702 -1.979088 0.005329 0.051458
7.09480 13.61322 7.76556 0.346408 -1.825996 1.844155
10.46513 13.17207 13.93885 0.119010 -0.223411 0.244961
6.57871 15.69512 10.38925 0.719765 -0.888131 -0.493841
9.59339 15.92005 12.30690 0.418072 -0.351449 0.010406
12.48512 1.94911 16.78166 0.830116 1.009670 -1.358291
16.02541 1.43789 6.61674 0.298243 -0.090210 0.291891
12.97218 4.36964 2.17161 -0.667951 -0.471483 -1.633794
15.86344 3.83962 4.27367 1.268792 -0.260932 0.301675
13.43895 1.47127 8.95004 1.381902 0.181663 2.363750
15.24571 1.38161 14.76026 -0.695634 -0.548376 0.055513
12.79687 4.42416 10.67409 -0.642460 0.442454 -0.250483
14.98622 4.45727 13.25789 -2.382979 0.697613 0.212699
13.59017 7.26196 1.11573 0.662827 -0.904524 1.187356
15.95609 6.64985 5.90771 4.215293 0.590539 0.218378
12.95640 8.57902 4.05900 0.096757 4.187945 -2.343196
15.87515 9.80237 4.92853 0.619625 -0.326582 -0.964708
12.46930 7.05506 8.59751 -4.030425 2.336488 2.438485
15.51168 6.68318 15.65243 -0.393217 -0.350146 0.189756
12.18853 9.87544 10.26986 -2.332485 0.352177 -2.885868
16.31403 9.70908 14.26993 2.205467 -1.318944 2.300707
13.00939 13.74211 15.99125 1.308332 0.147253 -1.233867
15.55935 12.87008 6.47627 0.199663 0.632091 -0.056523
14.10136 14.92484 1.84135 0.279434 0.838180 -0.606118
16.05247 15.64034 4.31671 0.037228 -0.264890 -1.102139
12.71288 12.95834 8.67360 -0.708695 0.016421 0.385019
15.96043 12.85839 15.13204 0.239602 -0.359767 0.250407
12.74307 15.72383 10.85416 0.377985 0.538472 0.246197
15.55652 15.38914 12.82176 0.338957 -0.073567 -1.002456
0.33755 16.97280 1.02525 3.877646 0.435781 -0.151859
3.19507 3.00100 5.51148 3.788321 -1.116517 -0.590170
2.26131 2.50846 0.79660 -4.040865 -0.386841 0.843908
4.97383 5.57739 4.98574 -1.467698 -2.681704 1.971749
5.56225 2.98405 3.19577 -1.211754 7.089930 -0.486862
2.81776 0.57697 7.54379 0.199561 4.128494 0.340548
0.40374 2.59724 7.47627 0.049675 -3.888551 0.558317
0.91801 1.10161 10.22120 2.062380 -2.495019 -2.770416
3.98531 2.09291 12.97898 1.327859 1.947990 3.160070
3.04245 3.05486 9.23645 -3.838600 -0.947223 1.396760
4.06604 4.68885 14.77892 3.068714 3.329568 -3.346124
6.49432 4.10841 12.84446 -2.867645 -0.743462 -3.224003
3.80552 4.98184 11.62741 -0.742856 -3.929936 1.406872
2.18965 0.49700 15.28649 1.358410 2.515673 1.927759
16.54065 2.37295 15.99049 0.196746 -3.982514 -0.834550
0.42274 4.96788 0.90917 3.882782 -1.197146 -0.697634
4.81905 12.47147 4.30421 -3.009777 -1.142134 2.260933
4.24742 10.17331 1.98983 3.649413 0.764189 2.686673
2.09172 10.81457 4.20778 1.894233 -0.925725 -3.830947
3.25080 5.10938 7.45260 2.532165 3.281199 0.843948
1.46401 5.48675 9.85700 3.723473 -1.053809 -0.727466
3.10063 7.78032 14.06607 4.668567 0.003440 1.162067
4.72233 10.71289 14.65603 -3.488324 -0.040969 -2.345804
5.83772 8.26670 12.69592 -3.301413 4.702706 -1.915376
3.28451 9.88974 11.90738 -1.496297 -2.128886 3.578659
2.90989 6.55100 16.80002 -0.195306 -1.675523 -3.814915
0.31326 6.41673 15.16348 -1.781087 -0.538411 4.510585
3.33874 15.05817 5.60947 3.115947 -1.123461 -2.321538
2.45001 14.64911 0.89853 -3.920792 -0.192118 1.287130
5.13925 0.53943 5.29143 -4.357701 -0.984276 1.276891
5.27999 15.28059 3.15074 -0.465184 3.827869 1.077749
2.75426 0.01403 3.15441 0.370487 -3.850113 0.295108
2.36080 12.28282 6.13282 1.998398 2.987679 2.763722
16.84034 13.64717 7.62873 1.039814 -3.312068 -1.841969
3.09610 13.45053 13.37577 2.175938 1.420624 1.659984
4.92253 16.28144 14.17576 -3.742029 1.304725 -1.782585
4.86157 14.87229 11.14250 0.973098 2.178376 1.771019
2.21437 16.42324 12.53958 1.358844 -2.319700 -2.544629
2.05669 11.95400 16.04208 2.214841 3.626438 0.392882
16.70526 14.03849 16.42640 1.605579 -3.928528 -1.226980
6.17212 16.63239 0.52042 1.171476 3.154335 1.984041
9.56334 2.59751 5.26296 -0.725696 2.925299 4.240577
7.90383 2.31337 1.09435 -5.073231 0.398039 -4.214149
10.90959 5.49871 5.57790 -3.851168 -0.996552 0.428592
11.54397 3.33360 3.09629 0.811372 3.597392 0.251082
8.43385 4.95500 3.12332 0.254008 0.148811 0.289355
8.18476 1.43557 7.69416 -3.170745 2.420399 0.060723
5.29582 2.54406 7.90912 -2.040319 -10.063483 2.976550
5.98407 16.76625 8.90922 2.379980 1.330274 2.512776
8.83065 2.87016 13.42851 4.038133 -0.031860 0.454881
7.17991 2.09330 10.55989 -1.162851 2.857531 -2.611543
10.41323 5.75045 13.71928 -2.978378 -0.753201 -1.082592
11.67205 3.31853 11.87504 -1.216608 3.759101 -0.893413
8.97364 4.70655 11.01781 -2.116643 -2.588009 2.877945
8.15638 0.52196 15.38288 0.559540 3.910363 0.874474
6.13672 4.84065 0.50568 2.489902 2.211938 1.329961
8.95601 7.96400 5.66864 3.770957 0.317452 1.385981
6.46229 7.75763 1.65126 -0.220105 1.203356 -3.383808
10.80228 10.47250 6.67192 -2.665353 1.659239 -2.175322
11.26627 9.37700 3.68881 1.124116 -1.123672 3.853825
8.47873 5.58586 7.81854 1.573849 14.401235 7.310234
5.79193 7.00653 7.72126 1.618387 -3.599099 0.054690
6.14156 4.99906 9.87122 4.241392 -0.067887 1.190785
9.69434 8.94969 14.21071 -0.927849 -1.386159 -2.565369
7.89404 7.69981 10.21414 -3.538280 -0.197410 -0.684435
10.89148 11.70095 12.64729 -2.830201 -0.304756 2.341202
10.59852 9.00874 11.05242 0.990469 3.904843 1.720890
7.91848 10.46276 11.86012 1.481773 -3.939796 -0.074301
8.62952 6.65530 16.33831 -2.953479 0.830146 -1.845757
5.69597 7.35838 15.60681 -2.104239 -3.067587 2.255271
6.71320 2.66768 5.42941 4.217548 -2.639746 -1.788382
5.95824 1.15058 3.00840 3.005786 -6.213949 -0.707854
8.21864 12.02119 7.51863 1.083320 3.288131 -0.774467
5.12441 13.11512 7.61244 1.565545 0.592541 -2.604306
9.08570 14.33226 13.26519 4.314381 1.376557 -1.148313
7.57181 14.23320 9.61325 -3.138897 1.679964 -1.728100
10.64558 0.24006 13.46014 -4.031463 0.177849 0.020815
10.75616 15.37234 10.79735 1.583383 1.732587 3.075984
7.80007 16.73200 11.66712 0.785442 -3.538144 -1.256978
9.76940 12.43279 15.46741 -2.028729 2.111372 -3.001873
14.91672 2.59269 5.48830 3.787098 0.318035 -0.260019
13.57569 3.43749 0.49523 -3.133127 -0.793363 1.858669
16.95268 5.10844 5.28592 -3.630015 -0.011021 -0.964541
0.11003 2.79414 3.14231 -0.214860 3.906496 -0.047363
14.55280 4.95819 3.27775 -0.707952 -3.992605 -1.023520
14.97003 0.54136 8.06628 -0.803417 3.734380 -1.411992
13.04223 0.66160 10.66309 0.509927 -2.357412 -2.963716
14.62238 2.52359 13.26996 2.057498 1.705612 2.929232
13.77414 3.38936 9.23343 -2.157610 -1.824547 2.386063
14.32946 5.37088 14.80807 3.276118 0.846495 -1.173243
14.17267 5.35319 11.70600 -1.142730 -4.234971 1.350894
13.59530 0.74318 15.68651 1.451758 3.900222 0.037704
10.82671 2.62583 15.86293 0.699029 -3.218669 -1.183306
12.24262 6.00403 1.66462 4.158372 -0.882163 0.498677
16.88382 8.34098 5.74039 -4.017122 0.353944 -1.708506
14.02260 8.52374 2.48297 -3.233938 -2.551532 0.592367
16.58337 11.57510 5.45161 -3.700857 -1.000042 1.456778
16.25609 9.74177 3.09287 2.539838 1.874151 3.248941
13.95880 9.60507 5.33408 1.519773 -1.427120 -3.230951
10.73205 7.61626 8.16448 -0.461088 -3.539505 -3.675810
11.62459 5.77348 9.82056 3.128325 -2.667919 -0.010515
15.02508 8.54148 15.24402 4.067754 -1.128753 -1.507444
12.60514 9.01841 8.58954 -0.819003 0.866023 3.133523
16.92428 11.19945 15.34044 -3.824168 0.303711 -2.415174
0.84576 8.80240 13.65402 -2.194647 3.269268 -1.347972
15.20851 6.41665 0.51736 -2.706992 2.501046 -2.241297
14.83937 14.33997 5.32047 3.530547 -0.579067 0.611709
13.96582 15.20162 16.92420 -1.500575 -2.733011 1.254963
16.95525 0.05601 5.49098 -3.504131 0.029104 0.084135
0.48608 14.74259 3.40681 -0.410541 4.088250 -0.513640
15.00125 16.35601 2.83812 0.298042 -3.444766 1.017360
14.04425 11.93559 7.52398 0.569929 3.662780 0.096875
11.17291 13.54835 7.62023 0.729353 -3.937677 0.243536
11.95497 11.85691 10.15257 2.130986 -1.220158 -3.106106
16.20283 13.58062 13.32997 -1.784328 2.194467 2.821126
13.63184 14.61635 9.42107 -3.522968 -1.052715 1.196380
16.26989 16.78677 14.08396 -3.384957 0.453440 -0.986965
16.34798 15.65032 11.05643 1.872562 0.675579 3.583520
13.54023 15.32263 12.63844 2.475051 0.935631 -3.205926
14.17118 12.39107 15.48197 1.832209 3.636260 -0.021379
12.02972 14.28410 14.40030 -1.318751 -3.094008 2.003037
2.78109 4.86688 2.92244 -0.242671 -2.620920 0.333295
0.65244 12.32854 1.86326 0.534711 0.641812 -0.215186
5.25587 2.11697 15.97965 0.250522 -2.288826 -0.181342
6.02110 3.95793 7.17033 -3.012379 5.028915 -0.386772
0.61089 11.31164 11.92908 4.145314 0.215323 -0.832928
4.67160 13.55948 16.06316 0.040699 -0.004341 0.160098
2.13581 15.33940 9.62268 -1.483194 5.209124 1.186444
8.74908 10.79615 4.58029 0.890621 -3.742596 0.777341
8.65423 2.41426 3.14570 -0.615714 -3.113548 -0.219467
7.56220 14.93125 6.49907 1.739004 -2.214237 0.593957
11.91233 0.96141 1.27457 1.475368 -0.078854 -0.573553
12.55581 6.83232 4.65951 -8.114533 4.984322 -2.780478
13.56294 7.36745 10.09618 0.602341 -1.189472 -0.642226
13.63872 9.58155 11.43013 -3.581930 1.176084 0.627290
2.01874 3.93429 15.49237 -0.726388 1.153855 0.227727
0.80710 8.56636 10.60871 0.929284 -0.186371 1.093026
8.30320 4.36647 7.22003 3.162315 -2.737605 -1.116146
6.30882 10.13704 16.65687 -2.719662 -3.280918 -1.207433
8.18220 16.18131 2.73181 -0.202377 -1.183028 -3.272532
7.96860 16.99770 4.90827 -1.251083 2.156927 1.717786
4.06085 7.05452 9.69888 -1.905595 -0.066614 -0.254228
1.30586 3.16812 11.80113 2.115262 -1.111552 -0.637895
7.41990 6.80225 13.34905 1.805568 0.541743 1.321806
4.86872 9.23896 5.07988 -1.539665 -0.128789 1.097484
2.03213 9.36984 1.27434 -1.705880 -1.618696 0.490991
15.50771 6.31221 7.96814 0.198458 -0.623409 0.528941
1.59237 7.89378 7.66994 -0.894416 -1.238372 -0.300213
1.01822 10.76847 8.69554 -0.515144 0.817865 -0.717229
2.84584 13.68755 9.03100 2.961828 -6.658297 -2.996680
7.43325 10.75406 2.64652 -1.729279 -1.286089 -2.836934
7.04500 11.96972 0.19001 2.365860 5.053421 1.915638
9.76824 12.84066 4.73559 4.314025 5.878605 0.714870
8.09466 15.12794 16.16768 1.390282 -0.945122 0.586573
15.14177 13.10798 2.18862 0.762918 0.702352 -1.099894
5.32860 9.80802 9.85194 -0.234720 1.045201 0.659239
7.01133 12.79103 13.81994 -0.778518 -2.160515 -0.228614
12.11831 14.73123 2.60813 -0.601550 2.217548 0.763551
11.72541 1.30586 7.69607 0.759858 0.109974 -1.268679
0.10044 4.74612 13.15815 -3.073556 1.595959 1.688743
14.17901 6.67720 4.84304 13.059001 -0.756788 1.443121
15.30159 10.50460 12.58098 -0.262167 0.864891 4.637997
12.78595 8.35602 16.47381 0.840686 0.615299 -0.002469
11.62465 12.89920 0.35491 0.230354 0.174534 0.523034
3.27135 5.43805 2.15130 0.615595 0.180414 -0.691837
1.70281 12.45584 2.11250 1.556512 -0.628016 -0.249194
4.61899 2.40701 16.83687 0.041575 -0.207028 -0.104333
2.22105 5.58886 3.49762 -0.474287 0.274947 0.674140
0.26711 11.65709 1.10657 0.210157 -1.183315 -1.294053
5.57210 3.01471 15.46116 0.168526 0.322006 -0.265614
6.09519 8.98278 4.65878 0.645634 0.266178 -0.699065
2.27222 10.10276 0.18159 -0.254269 0.846753 -0.081096
15.01837 7.47157 8.52270 0.588638 -0.024635 -0.959526
2.44060 8.88397 7.40725 0.891156 -0.100630 0.061538
2.02889 10.47240 9.57379 0.142797 1.022458 -0.667674
3.98604 12.96691 9.13262 0.802875 -1.489845 -0.662824
6.92545 12.00526 2.87536 -0.403667 -0.463705 0.036638
7.27691 12.54392 1.34420 1.165889 2.647215 0.559272
8.51233 13.23468 4.53414 -0.333942 -0.031095 0.334141
6.98473 15.69456 15.68524 -0.367044 -0.781830 -0.436039
14.44014 12.31347 2.95339 -1.326353 -0.172527 0.736009
5.89300 10.04157 8.65356 0.867667 -0.141220 0.058732
6.87474 13.93104 13.15493 0.290283 0.809959 0.333282
11.94722 13.48840 3.04957 0.641578 -0.468535 -0.031177
10.64827 1.03270 8.43024 -0.030813 -0.121034 0.924377
0.33375 5.84460 12.43080 -0.548259 0.398279 -0.233204
13.54006 5.52250 5.12104 3.705198 -2.370909 1.942713
16.00595 10.26132 11.50692 0.705837 -0.653641 -0.153876
11.49838 8.10254 16.35946 -1.042605 -0.706941 0.579858
11.73588 11.56529 0.27622 0.389566 -0.337726 -0.750655
6.96812 4.06210 6.72687 -1.914149 0.354735 -0.729124
6.04198 3.79206 8.24487 0.998019 2.259799 0.775683
5.55087 3.10690 6.65787 -0.033292 2.015230 -2.448101
16.98008 11.46153 12.73717 -0.409295 1.092071 1.357718
1.39123 12.07349 11.97207 0.435047 0.309005 -0.092545
0.07367 11.42231 11.01346 -0.270580 0.425984 -0.837267
5.73888 13.51458 15.74945 -1.067698 0.286421 0.058391
4.30162 14.60140 16.03140 -0.046952 -0.283437 -0.149084
4.61140 13.21053 0.10518 -0.076759 0.077854 -0.056079
1.48190 14.59269 9.19202 -2.497696 1.260481 0.513093
2.51811 16.01178 8.83756 -0.030178 0.174059 0.078611
2.98440 14.89393 10.15319 0.092471 1.896903 1.939636
7.85534 10.28091 4.27626 -0.273553 -1.187564 1.259243
8.47929 11.46871 5.34031 -1.272651 -0.419777 1.255387
9.16675 11.39296 3.75020 -0.389075 -1.655586 -0.059889
9.56669 2.39305 3.75469 -0.071730 -0.838843 -0.991175
8.81532 1.85250 2.21285 0.713145 0.071705 0.704522
8.42118 3.46169 2.99559 0.742760 0.084415 0.010528
6.93194 15.50589 7.13357 -1.488050 0.703875 1.482619
7.35064 14.07434 5.84377 -0.462330 -0.624538 0.073480
6.95874 15.45459 5.74328 -0.316064 0.338957 -0.415823
12.61805 1.13122 2.11695 -0.306969 -0.066040 -0.347564
10.93517 1.30095 1.51996 -1.018030 0.340540 0.384815
11.90030 16.89839 1.02293 -0.093246 -0.173505 -0.136605
13.03693 6.07921 3.98049 -3.625076 -0.109022 -2.131105
12.90762 6.75488 5.70938 -3.314866 0.694442 1.507917
11.46699 6.69183 4.67453 -0.888144 -0.569766 0.163391
14.07993 8.28210 9.96229 0.810593 0.316288 -0.665522
12.92246 7.42957 10.97531 -0.468600 -0.458173 -0.390226
14.24648 6.55719 10.21021 0.685572 -0.735994 0.339604
13.41445 10.09560 12.40891 -1.046593 -0.537343 -1.328231
13.80582 8.55783 11.62234 0.254471 -0.465060 0.985366
14.51575 9.99521 10.99773 -0.385573 0.192482 -1.760294
2.25057 4.21208 14.45878 -0.507216 -0.290359 0.374007
2.89484 3.58504 16.01546 0.141807 -0.078390 0.067057
1.26103 3.17720 15.51178 -0.917067 -0.209022 -0.178583
1.36431 7.62408 10.54880 -0.332693 -0.130304 0.249368
16.73994 8.36024 10.68934 -0.259307 -0.149020 0.023886
1.01635 9.07658 9.66023 -0.404985 -0.757631 0.515569
7.86795 5.13869 6.51090 -0.379385 -1.720059 -3.322763
7.70322 4.27292 8.14867 -0.295975 -2.782868 0.841463
9.42524 4.55368 7.40292 1.673875 -3.176205 -1.468698
5.66067 11.04333 16.41145 -0.029553 -2.372461 -0.454048
7.35603 10.34731 16.44900 0.225211 -1.655008 -0.641296
5.95913 9.31149 16.05005 -0.242297 -0.606142 -0.484055
8.72566 15.97179 1.80745 -0.044755 -0.261095 -0.443783
8.66751 0.01273 3.20956 0.287116 -0.110979 -0.937061
8.22949 15.31114 3.37339 0.466266 -0.462966 -0.201088
9.01813 16.92073 4.69777 0.632886 -0.282240 0.663880
7.41555 16.14612 4.49682 0.115354 0.617806 0.694356
7.81873 0.05676 5.97367 0.109181 0.242219 0.479712
4.82842 6.31927 9.81669 0.102083 -0.452186 0.423576
4.46023 7.89570 9.13644 -0.334219 -0.108214 0.156864
3.67460 7.34896 10.68163 0.082752 0.157658 0.006542
1.42558 2.09025 11.66552 0.351304 0.135544 -0.131933
1.60497 3.36840 12.84687 0.213228 -0.420306 -0.729180
0.27552 3.44630 11.62095 0.127138 -0.572108 -0.613810
6.56326 6.89961 14.03784 0.688263 -0.006256 -0.518168
7.43440 7.53785 12.52874 0.824443 -0.682647 0.651937
7.42635 5.85328 12.89378 0.148751 -1.321091 -0.351643
-----------------------------------------------------------------------------------
total drift: 0.038822 0.035557 -0.059816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.0029902806 eV
energy without entropy= -1801.9573985518 energy(sigma->0) = -1801.98779304
d Force = 0.5098782E-01[ 0.509E-01, 0.510E-01] d Energy = 0.5098230E-01 0.553E-05
d Force =-0.1909559E-01[-0.192E-01,-0.190E-01] d Ewald =-0.1909587E-01 0.285E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.47E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 148 -------------------------------------------
--------------------------------------------
Iteration 148( 1) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 148( 2) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 148( 3) number of electron 1312.0000252 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.4345669 -505.8870001 -542.0484566 -5.4087744 -3.9505966 37.8917199
in kB -173.3060076 -164.9746963 -176.7673008 -1.7638542 -1.2883282 12.3568603
external PRESSURE = -171.6826683 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.54 kB
total pressure = -168.15 kB
Total+kin. -169.695 -161.294 -173.454 -2.147 -0.984 12.418
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12468 1.33912 16.78548 0.176801 -0.645769 0.027038
4.13628 1.63312 6.54922 -2.180407 -0.899759 -1.404600
1.37789 3.74684 1.97387 -1.181910 -0.291103 -0.702051
4.15783 4.05788 4.13546 0.898291 0.478111 1.282968
1.77546 1.76800 8.61823 -0.023184 0.948313 0.073601
4.08854 1.03146 14.66387 -0.941664 -0.752048 -1.342877
2.40377 4.12884 10.64658 0.763415 0.937518 -1.629261
4.57689 3.98471 13.03209 0.290797 -0.065546 -0.419622
1.39672 5.47945 16.38771 -1.165294 1.091945 0.706397
4.99680 5.44450 6.84290 -2.495171 1.434343 -1.086784
0.97874 10.59860 2.66089 -0.650197 -0.124340 2.238326
3.99518 10.73422 3.83867 -1.159035 1.015898 -1.806636
2.63176 6.34872 8.69363 0.754769 -2.393849 -0.129816
3.99899 6.59709 15.27476 -0.765447 0.332679 0.510838
1.39747 9.61834 12.04393 1.171838 -0.664347 1.739140
4.21321 9.19271 13.34075 -0.235282 0.335297 -0.629897
1.24196 13.26315 0.27354 -0.179062 1.176323 -0.986366
4.01028 13.25858 5.88223 -1.377755 -0.483418 -0.219048
1.52563 15.85450 2.12517 -0.314443 0.223391 -0.108991
4.10156 16.17348 4.30052 -0.323102 0.063601 -0.385550
1.48880 12.63324 7.77442 -0.661220 -0.293470 -3.267431
3.63296 12.44761 15.00145 -1.561314 -0.826378 -1.382297
1.20602 16.34060 10.87234 -2.762053 2.473863 2.561299
3.83376 15.29677 12.83444 -0.659811 -0.120943 0.254078
6.87692 1.21266 16.74740 0.852491 -0.855953 0.190017
8.16566 2.78550 6.40573 1.743429 -4.883506 -1.503076
7.01200 3.81139 2.00351 -0.665297 0.341041 -1.032543
10.05717 4.15639 4.24692 0.580940 -0.111143 -0.412417
6.64843 1.48705 8.77480 0.974166 -1.185790 1.329521
9.64237 1.56053 14.56455 0.077592 0.117818 -0.388997
7.18970 3.98517 11.03446 0.121843 -0.626434 0.462148
9.97853 4.17270 12.52849 0.300481 0.342160 0.187218
6.73059 6.66277 0.02252 0.720885 -0.257999 0.597172
9.77647 6.67502 6.79551 1.855558 2.879603 -0.241121
6.05792 9.64953 1.45688 -2.196863 -1.573790 0.371778
10.02162 9.58425 5.20903 0.996567 -0.445713 0.509691
7.09502 6.38561 8.92775 -1.870658 1.570287 1.393898
8.98817 7.03072 14.35689 2.023836 -0.053489 0.730038
6.78103 9.00715 11.19269 2.168908 0.107923 0.608224
9.74077 9.99987 12.45469 0.142095 -0.296848 -0.550018
8.04839 13.04882 15.66863 2.397858 0.987110 -0.799343
10.01607 12.21614 6.76551 0.456826 -0.229376 2.863468
6.37803 16.55788 2.34530 -1.575999 0.389548 -1.308605
7.28117 1.58617 4.11702 -1.978211 0.003227 0.050825
7.09478 13.61315 7.76557 0.346655 -1.825572 1.843680
10.46516 13.17211 13.93879 0.116616 -0.223959 0.244130
6.57875 15.69516 10.38924 0.720175 -0.888428 -0.493214
9.59337 15.92002 12.30692 0.418669 -0.350521 0.009624
12.48512 1.94912 16.78163 0.831027 1.010876 -1.359520
16.02545 1.43787 6.61672 0.297766 -0.089944 0.292683
12.97215 4.36962 2.17158 -0.668316 -0.470672 -1.633228
15.86343 3.83961 4.27369 1.268244 -0.261659 0.300658
13.43897 1.47125 8.95001 1.381433 0.181480 2.363918
15.24570 1.38160 14.76022 -0.695213 -0.547188 0.055155
12.79686 4.42420 10.67409 -0.643025 0.442050 -0.250995
14.98620 4.45725 13.25790 -2.381341 0.697922 0.213550
13.59023 7.26198 1.11575 0.662164 -0.904618 1.187334
15.95612 6.64990 5.90774 4.217226 0.592903 0.223155
12.95642 8.57906 4.05906 0.093036 4.189234 -2.346519
15.87520 9.80233 4.92855 0.618535 -0.326197 -0.965174
12.46923 7.05511 8.59750 -4.028180 2.335949 2.437541
15.51170 6.68319 15.65240 -0.393455 -0.350150 0.190570
12.18853 9.87545 10.26984 -2.332101 0.352072 -2.886209
16.31407 9.70907 14.26990 2.204747 -1.319752 2.300364
13.00940 13.74210 15.99122 1.308991 0.147559 -1.235590
15.55936 12.87005 6.47626 0.200267 0.631354 -0.054896
14.10140 14.92483 1.84132 0.281123 0.838935 -0.606139
16.05249 15.64032 4.31675 0.039145 -0.265370 -1.100718
12.71284 12.95835 8.67364 -0.707935 0.016741 0.384826
15.96040 12.85838 15.13203 0.242871 -0.360003 0.249644
12.74310 15.72382 10.85415 0.377757 0.538640 0.245975
15.55653 15.38915 12.82177 0.338840 -0.072426 -1.003607
0.33756 16.97280 1.02528 3.877395 0.435131 -0.151810
3.19512 3.00105 5.51152 3.787785 -1.116764 -0.590205
2.26123 2.50844 0.79654 -4.040398 -0.387215 0.843895
4.97382 5.57730 4.98575 -1.468071 -2.680895 1.970597
5.56217 2.98412 3.19582 -1.213462 7.088142 -0.485107
2.81777 0.57699 7.54378 0.199718 4.128962 0.340325
0.40375 2.59716 7.47634 0.049750 -3.888261 0.557874
0.91797 1.10158 10.22119 2.063067 -2.494945 -2.770600
3.98532 2.09291 12.97901 1.327481 1.948267 3.159722
3.04243 3.05484 9.23648 -3.838590 -0.947079 1.396477
4.06604 4.68896 14.77891 3.068015 3.329271 -3.345729
6.49427 4.10841 12.84443 -2.867433 -0.743305 -3.223975
3.80547 4.98184 11.62746 -0.742570 -3.930048 1.406548
2.18968 0.49699 15.28647 1.358502 2.515510 1.927661
16.54073 2.37293 15.99045 0.196358 -3.982739 -0.834192
0.42279 4.96788 0.90918 3.882347 -1.197083 -0.697151
4.81903 12.47151 4.30426 -3.009812 -1.142127 2.261161
4.24738 10.17337 1.98989 3.649264 0.764014 2.686804
2.09174 10.81458 4.20775 1.894056 -0.925729 -3.830330
3.25079 5.10943 7.45259 2.532328 3.281084 0.843833
1.46403 5.48676 9.85702 3.723308 -1.054133 -0.727470
3.10067 7.78034 14.06605 4.668648 0.003621 1.162141
4.72234 10.71295 14.65607 -3.488626 -0.040485 -2.345907
5.83767 8.26680 12.69584 -3.299228 4.700907 -1.914525
3.28451 9.88976 11.90739 -1.496472 -2.129501 3.579033
2.90988 6.55094 16.79994 -0.195016 -1.674847 -3.814192
0.31328 6.41672 15.16358 -1.781058 -0.538093 4.510798
3.33879 15.05822 5.60945 3.115361 -1.123367 -2.321735
2.45003 14.64904 0.89854 -3.921448 -0.191583 1.286881
5.13919 0.53951 5.29143 -4.357561 -0.983975 1.277268
5.28001 15.28063 3.15070 -0.464936 3.827179 1.077608
2.75429 0.01395 3.15433 0.369607 -3.849748 0.295438
2.36077 12.28284 6.13285 1.998753 2.987594 2.763697
16.84032 13.64711 7.62872 1.039182 -3.311952 -1.842951
3.09610 13.45057 13.37578 2.176023 1.420756 1.659848
4.92254 16.28152 14.17571 -3.742543 1.304341 -1.782447
4.86160 14.87229 11.14256 0.972675 2.178581 1.770873
2.21436 16.42321 12.53952 1.359151 -2.319623 -2.544274
2.05672 11.95400 16.04211 2.214227 3.626524 0.392994
16.70532 14.03845 16.42639 1.604019 -3.928587 -1.227322
6.17214 16.63246 0.52038 1.171233 3.153672 1.984089
9.56328 2.59752 5.26306 -0.725369 2.923578 4.238967
7.90381 2.31339 1.09428 -5.072645 0.397447 -4.213522
10.90956 5.49870 5.57784 -3.849293 -0.993874 0.429641
11.54396 3.33362 3.09628 0.813196 3.596163 0.249929
8.43387 4.95500 3.12336 0.253581 0.145839 0.289292
8.18478 1.43563 7.69424 -3.170742 2.420008 0.060233
5.29583 2.54396 7.90915 -2.037525 -10.061797 2.974385
5.98411 16.76637 8.90920 2.379783 1.329284 2.513585
8.83064 2.87019 13.42856 4.038147 -0.032001 0.454737
7.17989 2.09332 10.55989 -1.163181 2.857529 -2.611628
10.41323 5.75047 13.71928 -2.978103 -0.753444 -1.082859
11.67208 3.31856 11.87504 -1.216720 3.759049 -0.893304
8.97362 4.70650 11.01779 -2.116734 -2.587513 2.877961
8.15642 0.52201 15.38288 0.559688 3.909916 0.874141
6.13674 4.84064 0.50570 2.488940 2.212640 1.328747
8.95597 7.96396 5.66866 3.771101 0.316837 1.386895
6.46230 7.75766 1.65125 -0.220832 1.202587 -3.383355
10.80226 10.47252 6.67187 -2.664646 1.658846 -2.173964
11.26626 9.37700 3.68876 1.124863 -1.123123 3.854809
8.47865 5.58593 7.81861 1.568885 14.381586 7.301701
5.79192 7.00646 7.72128 1.618731 -3.598174 0.055263
6.14152 4.99908 9.87127 4.241861 -0.067350 1.190519
9.69433 8.94965 14.21074 -0.927816 -1.385651 -2.566092
7.89403 7.69983 10.21416 -3.538198 -0.197738 -0.684697
10.89152 11.70095 12.64731 -2.829863 -0.303702 2.341780
10.59851 9.00878 11.05239 0.990180 3.904787 1.721331
7.91846 10.46272 11.86005 1.481953 -3.939638 -0.074243
8.62955 6.65528 16.33826 -2.953561 0.830160 -1.846207
5.69596 7.35834 15.60678 -2.104653 -3.066964 2.254940
6.71327 2.66769 5.42943 4.216309 -2.639986 -1.789866
5.95831 1.15046 3.00834 3.005247 -6.210856 -0.707024
8.21870 12.02112 7.51858 1.083179 3.288223 -0.773631
5.12439 13.11513 7.61242 1.565762 0.592257 -2.604097
9.08572 14.33235 13.26519 4.314635 1.375416 -1.147899
7.57181 14.23317 9.61334 -3.139109 1.680340 -1.728160
10.64556 0.24009 13.46010 -4.031243 0.177500 0.021074
10.75618 15.37229 10.79745 1.582976 1.732514 3.075819
7.80005 16.73195 11.66711 0.785285 -3.538070 -1.257059
9.76933 12.43284 15.46734 -2.026330 2.111347 -3.001940
14.91680 2.59266 5.48829 3.786801 0.317684 -0.259829
13.57565 3.43744 0.49519 -3.133116 -0.794028 1.858310
16.95266 5.10840 5.28594 -3.631748 -0.008083 -0.964164
0.11012 2.79410 3.14239 -0.215104 3.906432 -0.047938
14.55279 4.95809 3.27772 -0.707503 -3.992008 -1.022571
14.97002 0.54132 8.06622 -0.803062 3.734549 -1.412274
13.04222 0.66156 10.66305 0.510124 -2.357274 -2.963833
14.62241 2.52362 13.27007 2.057174 1.705039 2.928691
13.77406 3.38939 9.23337 -2.156923 -1.824469 2.386118
14.32952 5.37087 14.80811 3.275700 0.846464 -1.173702
14.17270 5.35320 11.70599 -1.142797 -4.235063 1.351014
13.59522 0.74328 15.68651 1.451566 3.899120 0.038187
10.82674 2.62580 15.86298 0.699578 -3.218600 -1.182771
12.24261 6.00405 1.66466 4.158499 -0.883048 0.498553
16.88378 8.34093 5.74039 -4.016753 0.353164 -1.708608
14.02254 8.52383 2.48301 -3.232839 -2.551545 0.592869
16.58330 11.57517 5.45160 -3.700632 -1.000079 1.456775
16.25606 9.74179 3.09293 2.539843 1.874058 3.248932
13.95883 9.60501 5.33408 1.520310 -1.428222 -3.230668
10.73201 7.61623 8.16448 -0.462065 -3.538731 -3.675044
11.62461 5.77341 9.82056 3.128012 -2.667710 -0.009825
15.02514 8.54149 15.24402 4.067855 -1.128513 -1.507717
12.60514 9.01842 8.58953 -0.818975 0.865262 3.133699
16.92423 11.19947 15.34045 -3.824627 0.304527 -2.415018
0.84577 8.80241 13.65399 -2.194712 3.269456 -1.347984
15.20845 6.41667 0.51730 -2.706054 2.500776 -2.240566
14.83939 14.33994 5.32047 3.530512 -0.577961 0.610444
13.96580 15.20159 16.92431 -1.501320 -2.733523 1.255668
16.95522 0.05602 5.49098 -3.504896 0.028605 0.083608
0.48607 14.74267 3.40684 -0.411948 4.088138 -0.513416
15.00128 16.35593 2.83808 0.295777 -3.445615 1.016800
14.04420 11.93565 7.52400 0.569965 3.662385 0.096528
11.17290 13.54832 7.62021 0.729218 -3.937522 0.243793
11.95506 11.85694 10.15261 2.130383 -1.220654 -3.106046
16.20283 13.58067 13.33002 -1.785078 2.193933 2.821778
13.63177 14.61634 9.42104 -3.522768 -1.052676 1.196569
16.26983 16.78679 14.08389 -3.385019 0.453096 -0.986370
16.34796 15.65040 11.05643 1.872693 0.675078 3.584203
13.54024 15.32269 12.63837 2.475167 0.935049 -3.205274
14.17117 12.39110 15.48199 1.830351 3.637297 -0.020393
12.02969 14.28409 14.40030 -1.317650 -3.094803 2.005035
2.78114 4.86685 2.92246 -0.244016 -2.620247 0.332260
0.65256 12.32856 1.86326 0.534462 0.639625 -0.216821
5.25589 2.11692 15.97965 0.247843 -2.287794 -0.178724
6.02112 3.95810 7.17027 -3.018575 5.022892 -0.385861
0.61098 11.31165 11.92908 4.152501 0.214375 -0.838927
4.67155 13.55947 16.06308 0.043381 -0.000629 0.162912
2.13579 15.33949 9.62271 -1.476623 5.205776 1.185308
8.74913 10.79605 4.58034 0.892719 -3.745080 0.770412
8.65426 2.41418 3.14563 -0.613631 -3.113299 -0.219115
7.56222 14.93119 6.49905 1.736869 -2.215367 0.587841
11.91237 0.96142 1.27456 1.481573 -0.081580 -0.572060
12.55565 6.83228 4.65945 -8.087779 4.977982 -2.776209
13.56296 7.36743 10.09623 0.593913 -1.192045 -0.641985
13.63870 9.58153 11.43010 -3.587435 1.182221 0.633002
2.01873 3.93427 15.49230 -0.727194 1.157418 0.228374
0.80705 8.56637 10.60875 0.930037 -0.188953 1.090110
8.30327 4.36645 7.22003 3.166026 -2.724594 -1.112324
6.30884 10.13695 16.65686 -2.723501 -3.275609 -1.207247
8.18219 16.18137 2.73179 -0.201944 -1.185441 -3.274867
7.96859 16.99760 4.90835 -1.254598 2.158846 1.714141
4.06088 7.05448 9.69894 -1.909414 -0.064141 -0.254794
1.30596 3.16817 11.80106 2.116853 -1.115027 -0.634369
7.41984 6.80218 13.34908 1.805916 0.549924 1.323502
4.86879 9.23897 5.07983 -1.542225 -0.128496 1.098828
2.03216 9.36980 1.27442 -1.706324 -1.617381 0.490029
15.50769 6.31217 7.96815 0.197289 -0.618911 0.530035
1.59237 7.89378 7.66993 -0.894152 -1.238535 -0.300093
1.01819 10.76846 8.69552 -0.510784 0.817532 -0.714107
2.84591 13.68752 9.03097 2.962462 -6.653282 -2.992237
7.43325 10.75408 2.64652 -1.730422 -1.281457 -2.834698
7.04501 11.96975 0.18999 2.363556 5.048462 1.911786
9.76826 12.84066 4.73562 4.314502 5.877735 0.715114
8.09464 15.12797 16.16769 1.390695 -0.945555 0.586137
15.14175 13.10798 2.18854 0.764843 0.704678 -1.102662
5.32854 9.80801 9.85197 -0.233683 1.045140 0.657562
7.01138 12.79100 13.81998 -0.777729 -2.162554 -0.228191
12.11828 14.73126 2.60810 -0.601384 2.216806 0.763212
11.72541 1.30592 7.69606 0.759780 0.110331 -1.269089
0.10043 4.74617 13.15818 -3.073892 1.595692 1.687176
14.17909 6.67718 4.84306 13.033105 -0.762384 1.437561
15.30165 10.50461 12.58101 -0.265802 0.866066 4.640704
12.78597 8.35599 16.47382 0.843594 0.616742 -0.002366
11.62470 12.89922 0.35490 0.230026 0.172605 0.523167
3.27110 5.43822 2.15128 0.616334 0.179983 -0.691717
1.70304 12.45577 2.11236 1.555053 -0.628687 -0.249629
4.61899 2.40688 16.83705 0.043567 -0.207550 -0.107637
2.22097 5.58877 3.49757 -0.474588 0.275071 0.675101
0.26762 11.65678 1.10651 0.211782 -1.181734 -1.292816
5.57202 3.01466 15.46112 0.168448 0.322179 -0.265155
6.09510 8.98279 4.65861 0.648132 0.265598 -0.700001
2.27200 10.10294 0.18170 -0.254176 0.845764 -0.080619
15.01845 7.47182 8.52277 0.590078 -0.028988 -0.961522
2.44066 8.88391 7.40730 0.891206 -0.100240 0.061463
2.02923 10.47258 9.57375 0.138735 1.022540 -0.670388
3.98620 12.96663 9.13241 0.798821 -1.486845 -0.662914
6.92539 12.00551 2.87526 -0.402173 -0.467688 0.035922
7.27693 12.54412 1.34401 1.166090 2.647400 0.561047
8.51237 13.23463 4.53412 -0.334689 -0.030800 0.333984
6.98459 15.69428 15.68520 -0.367031 -0.780972 -0.435830
14.44030 12.31346 2.95321 -1.328861 -0.175220 0.738802
5.89295 10.04160 8.65352 0.866833 -0.141464 0.060224
6.87440 13.93083 13.15484 0.290383 0.811678 0.332520
11.94730 13.48843 3.04949 0.641226 -0.468861 -0.030370
10.64833 1.03238 8.43017 -0.030694 -0.121276 0.924121
0.33342 5.84469 12.43077 -0.548198 0.397708 -0.232682
13.54044 5.52232 5.12137 3.701403 -2.364342 1.938749
16.00600 10.26138 11.50716 0.708140 -0.654734 -0.158499
11.49856 8.10225 16.35935 -1.045021 -0.707611 0.579460
11.73613 11.56531 0.27606 0.389244 -0.336781 -0.750007
6.96787 4.06204 6.72657 -1.907797 0.356641 -0.729448
6.04169 3.79243 8.24487 0.997112 2.257134 0.773158
5.55089 3.10721 6.65749 -0.033995 2.016665 -2.442457
16.98065 11.46177 12.73715 -0.417192 1.092865 1.366961
1.39139 12.07348 11.97195 0.435380 0.308143 -0.093084
0.07365 11.42253 11.01365 -0.272050 0.425900 -0.839852
5.73898 13.51467 15.74946 -1.070993 0.286671 0.058818
4.30146 14.60149 16.03166 -0.045533 -0.287090 -0.149670
4.61142 13.21037 0.10511 -0.076713 0.078186 -0.057563
1.48178 14.59289 9.19203 -2.496065 1.258442 0.512213
2.51822 16.01201 8.83763 -0.031427 0.171810 0.080211
2.98444 14.89441 10.15363 0.089884 1.893842 1.934275
7.85532 10.28092 4.27655 -0.274750 -1.188733 1.256768
8.47923 11.46849 5.34012 -1.273606 -0.412760 1.262691
9.16680 11.39301 3.75028 -0.389635 -1.657000 -0.059554
9.56671 2.39288 3.75472 -0.072273 -0.839687 -0.990858
8.81539 1.85222 2.21282 0.712355 0.074526 0.705890
8.42161 3.46181 2.99592 0.739824 0.084598 0.007270
6.93194 15.50579 7.13352 -1.489111 0.704603 1.483695
7.35065 14.07405 5.84386 -0.461843 -0.621286 0.075273
6.95865 15.45461 5.74316 -0.313416 0.335686 -0.412411
12.61826 1.13120 2.11697 -0.309834 -0.066527 -0.349952
10.93535 1.30113 1.51974 -1.021820 0.341321 0.386823
11.90031 16.89837 1.02287 -0.093690 -0.172371 -0.136238
13.03665 6.07898 3.98019 -3.622830 -0.106383 -2.123901
12.90716 6.75517 5.70963 -3.309974 0.691110 1.504050
11.46673 6.69178 4.67469 -0.889215 -0.569880 0.165213
14.07987 8.28190 9.96232 0.813931 0.322523 -0.665791
12.92229 7.42955 10.97525 -0.467493 -0.457330 -0.390430
14.24629 6.55715 10.21035 0.688133 -0.738576 0.339579
13.41415 10.09566 12.40900 -1.043824 -0.538664 -1.331933
13.80608 8.55808 11.62255 0.254531 -0.472905 0.985576
14.51550 9.99521 10.99767 -0.379662 0.196080 -1.761495
2.25046 4.21223 14.45875 -0.506299 -0.290645 0.373596
2.89472 3.58515 16.01554 0.144184 -0.079456 0.067158
1.26107 3.17724 15.51172 -0.918736 -0.210810 -0.178582
1.36439 7.62412 10.54843 -0.333887 -0.129251 0.251421
16.73989 8.36009 10.68923 -0.258348 -0.148789 0.023956
1.01641 9.07643 9.66021 -0.405558 -0.755711 0.515723
7.86769 5.13850 6.51034 -0.372811 -1.722566 -3.311892
7.70306 4.27220 8.14872 -0.289024 -2.775581 0.835779
9.42590 4.55339 7.40259 1.659359 -3.171454 -1.467868
5.66025 11.04318 16.41117 -0.023679 -2.375062 -0.451250
7.35603 10.34715 16.44875 0.224272 -1.653896 -0.640815
5.95899 9.31127 16.05030 -0.241906 -0.606221 -0.484567
8.72573 15.97184 1.80745 -0.045650 -0.261319 -0.443569
8.66772 0.01262 3.20938 0.287662 -0.107713 -0.933587
8.22947 15.31119 3.37329 0.466366 -0.463865 -0.200122
9.01807 16.92066 4.69804 0.635653 -0.283024 0.662059
7.41538 16.14613 4.49683 0.116368 0.618003 0.694343
7.81861 0.05675 5.97366 0.108637 0.242073 0.482124
4.82839 6.31934 9.81674 0.104838 -0.455211 0.423959
4.46018 7.89549 9.13620 -0.333964 -0.107095 0.158143
3.67451 7.34885 10.68169 0.083665 0.158374 0.005280
1.42555 2.09022 11.66568 0.351331 0.136909 -0.133397
1.60538 3.36813 12.84685 0.210562 -0.418320 -0.730941
0.27570 3.44641 11.62089 0.126212 -0.571740 -0.612866
6.56331 6.89964 14.03808 0.688563 -0.005430 -0.520741
7.43483 7.53752 12.52845 0.821781 -0.681966 0.653626
7.42628 5.85339 12.89387 0.148569 -1.328692 -0.353913
-----------------------------------------------------------------------------------
total drift: 0.039875 0.029390 -0.056345
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.0542725201 eV
energy without entropy= -1802.0082055155 energy(sigma->0) = -1802.03891685
d Force = 0.5129428E-01[ 0.512E-01, 0.513E-01] d Energy = 0.5128224E-01 0.120E-04
d Force =-0.1869480E-01[-0.188E-01,-0.186E-01] d Ewald =-0.1869514E-01 0.335E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.47E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 149 -------------------------------------------
--------------------------------------------
Iteration 149( 1) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 149( 2) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 149( 3) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 149( 4) number of electron 1312.0000252 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.4845263 -505.9245883 -542.1123175 -5.4048493 -3.9588703 37.8638323
in kB -173.3222999 -164.9869542 -176.7881265 -1.7625742 -1.2910263 12.3477659
external PRESSURE = -171.6991269 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.55 kB
total pressure = -168.15 kB
Total+kin. -169.700 -161.291 -173.467 -2.148 -0.985 12.410
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12469 1.33905 16.78549 0.176714 -0.644337 0.026631
4.13624 1.63312 6.54923 -2.177885 -0.898498 -1.403252
1.37784 3.74681 1.97387 -1.181277 -0.291024 -0.701669
4.15782 4.05789 4.13543 0.899406 0.478009 1.283234
1.77545 1.76800 8.61828 -0.023749 0.947561 0.073997
4.08850 1.03145 14.66388 -0.941238 -0.752011 -1.342272
2.40378 4.12879 10.64657 0.764265 0.938775 -1.630371
4.57683 3.98472 13.03204 0.291480 -0.065459 -0.418831
1.39674 5.47943 16.38775 -1.165632 1.091239 0.705389
4.99682 5.44448 6.84286 -2.496025 1.436491 -1.087506
0.97873 10.59862 2.66089 -0.649510 -0.124746 2.239570
3.99520 10.73423 3.83868 -1.159436 1.015751 -1.807035
2.63178 6.34877 8.69364 0.754531 -2.395282 -0.129901
3.99900 6.59712 15.27475 -0.765728 0.331473 0.510573
1.39742 9.61831 12.04389 1.172763 -0.663636 1.739895
4.21322 9.19268 13.34078 -0.235574 0.335389 -0.631227
1.24193 13.26314 0.27352 -0.178171 1.176132 -0.985950
4.01031 13.25857 5.88220 -1.377829 -0.483686 -0.218789
1.52559 15.85450 2.12514 -0.313059 0.223866 -0.109258
4.10148 16.17346 4.30052 -0.322257 0.063466 -0.385724
1.48882 12.63324 7.77437 -0.659674 -0.292863 -3.265760
3.63301 12.44764 15.00145 -1.562362 -0.827266 -1.383321
1.20604 16.34060 10.87234 -2.762822 2.474748 2.559765
3.83370 15.29682 12.83446 -0.659434 -0.120982 0.253864
6.87687 1.21268 16.74741 0.853189 -0.856157 0.189706
8.16566 2.78547 6.40568 1.743849 -4.882345 -1.500677
7.01200 3.81136 2.00348 -0.663478 0.339978 -1.031612
10.05713 4.15639 4.24690 0.581136 -0.111021 -0.412075
6.64838 1.48704 8.77485 0.973454 -1.183943 1.327423
9.64234 1.56056 14.56454 0.077036 0.117326 -0.388710
7.18970 3.98518 11.03447 0.121955 -0.626891 0.462148
9.97857 4.17270 12.52848 0.300371 0.342341 0.187488
6.73059 6.66277 0.02252 0.721176 -0.257824 0.597662
9.77646 6.67506 6.79551 1.852312 2.877565 -0.240114
6.05790 9.64951 1.45691 -2.195573 -1.572585 0.371246
10.02161 9.58425 5.20908 0.997059 -0.445307 0.509248
7.09502 6.38562 8.92782 -1.869427 1.567911 1.391201
8.98812 7.03070 14.35692 2.024480 -0.054497 0.730621
6.78103 9.00713 11.19268 2.167981 0.108124 0.608847
9.74079 9.99983 12.45464 0.141292 -0.297787 -0.550174
8.04839 13.04882 15.66868 2.396096 0.988568 -0.798726
10.01607 12.21616 6.76561 0.456185 -0.229973 2.861439
6.37800 16.55788 2.34530 -1.575810 0.390025 -1.308942
7.28119 1.58619 4.11703 -1.978376 0.001710 0.050249
7.09476 13.61308 7.76559 0.346737 -1.825159 1.842670
10.46519 13.17215 13.93874 0.113996 -0.224643 0.242940
6.57878 15.69520 10.38923 0.720693 -0.888744 -0.492689
9.59334 15.91999 12.30694 0.419404 -0.349277 0.008854
12.48511 1.94912 16.78159 0.831701 1.012115 -1.360867
16.02548 1.43785 6.61669 0.297370 -0.089498 0.293496
12.97212 4.36960 2.17156 -0.668079 -0.469609 -1.633017
15.86343 3.83960 4.27371 1.268358 -0.261781 0.299821
13.43899 1.47123 8.94997 1.381090 0.181470 2.364371
15.24570 1.38160 14.76018 -0.694977 -0.545890 0.054880
12.79686 4.42425 10.67408 -0.643560 0.441576 -0.251268
14.98619 4.45724 13.25791 -2.380558 0.697872 0.214336
13.59028 7.26201 1.11578 0.661945 -0.905042 1.187877
15.95615 6.64995 5.90777 4.218555 0.594105 0.225640
12.95643 8.57910 4.05912 0.090572 4.188891 -2.348404
15.87525 9.80228 4.92856 0.617478 -0.326011 -0.965603
12.46916 7.05515 8.59749 -4.027184 2.336274 2.438842
15.51172 6.68320 15.65237 -0.393391 -0.350456 0.191213
12.18852 9.87547 10.26982 -2.331382 0.351776 -2.886594
16.31412 9.70906 14.26988 2.203923 -1.320169 2.299395
13.00941 13.74209 15.99120 1.310274 0.148489 -1.238165
15.55936 12.87002 6.47624 0.200863 0.630306 -0.052988
14.10143 14.92482 1.84129 0.283543 0.839908 -0.606273
16.05251 15.64031 4.31680 0.041309 -0.265933 -1.099074
12.71280 12.95836 8.67368 -0.707307 0.016884 0.384700
15.96037 12.85836 15.13201 0.246638 -0.360153 0.248675
12.74312 15.72380 10.85415 0.377576 0.538639 0.245730
15.55653 15.38916 12.82179 0.338713 -0.071085 -1.004924
0.33757 16.97281 1.02532 3.877191 0.434416 -0.151741
3.19517 3.00110 5.51155 3.787453 -1.117192 -0.590068
2.26116 2.50843 0.79649 -4.039976 -0.387737 0.843758
4.97381 5.57721 4.98577 -1.468229 -2.680395 1.969671
5.56210 2.98418 3.19586 -1.212590 7.086048 -0.485110
2.81778 0.57701 7.54377 0.199934 4.128871 0.340051
0.40375 2.59709 7.47641 0.049828 -3.887753 0.557485
0.91794 1.10155 10.22117 2.062701 -2.492621 -2.770406
3.98533 2.09291 12.97904 1.327132 1.948476 3.159269
3.04241 3.05482 9.23651 -3.838283 -0.946698 1.396240
4.06605 4.68908 14.77889 3.067558 3.329014 -3.345550
6.49421 4.10841 12.84440 -2.867363 -0.743176 -3.224027
3.80542 4.98185 11.62750 -0.742326 -3.930079 1.406281
2.18970 0.49697 15.28644 1.358656 2.515249 1.927542
16.54081 2.37291 15.99041 0.196157 -3.983116 -0.833943
0.42284 4.96788 0.90919 3.881999 -1.197142 -0.696912
4.81900 12.47156 4.30431 -3.009606 -1.141957 2.261222
4.24734 10.17342 1.98994 3.649588 0.763889 2.686583
2.09176 10.81459 4.20771 1.893829 -0.925624 -3.829693
3.25078 5.10947 7.45258 2.532482 3.280859 0.843966
1.46406 5.48678 9.85705 3.723473 -1.054543 -0.727460
3.10072 7.78037 14.06604 4.668688 0.003774 1.162230
4.72235 10.71301 14.65611 -3.488490 -0.039961 -2.345719
5.83761 8.26689 12.69576 -3.296965 4.698889 -1.913416
3.28450 9.88977 11.90739 -1.496266 -2.129632 3.578670
2.90986 6.55088 16.79987 -0.194445 -1.674187 -3.813452
0.31329 6.41672 15.16367 -1.780994 -0.537771 4.509862
3.33884 15.05827 5.60943 3.114703 -1.123116 -2.321996
2.45005 14.64896 0.89856 -3.921945 -0.191055 1.286585
5.13914 0.53959 5.29143 -4.357240 -0.983481 1.277421
5.28003 15.28067 3.15066 -0.464929 3.827529 1.077678
2.75432 0.01388 3.15424 0.368889 -3.849712 0.295674
2.36074 12.28286 6.13288 1.998809 2.987029 2.762130
16.84030 13.64706 7.62872 1.038171 -3.311203 -1.843756
3.09610 13.45061 13.37578 2.176077 1.420800 1.659767
4.92255 16.28159 14.17566 -3.742940 1.303925 -1.782357
4.86163 14.87230 11.14263 0.972666 2.178630 1.770936
2.21436 16.42318 12.53947 1.359593 -2.319251 -2.542913
2.05675 11.95400 16.04214 2.213712 3.626499 0.393065
16.70537 14.03840 16.42639 1.602207 -3.927871 -1.227498
6.17216 16.63252 0.52033 1.171417 3.153639 1.984413
9.56323 2.59753 5.26315 -0.725151 2.923960 4.235998
7.90378 2.31342 1.09420 -5.072812 0.398116 -4.211858
10.90953 5.49870 5.57778 -3.850267 -0.994508 0.428271
11.54395 3.33363 3.09626 0.812400 3.596027 0.250311
8.43388 4.95500 3.12339 0.254014 0.145544 0.289806
8.18479 1.43569 7.69432 -3.171203 2.420137 0.059422
5.29584 2.54385 7.90919 -2.034574 -10.060227 2.971971
5.98415 16.76650 8.90917 2.379285 1.328193 2.514046
8.83063 2.87022 13.42860 4.038320 -0.032157 0.454650
7.17987 2.09334 10.55990 -1.163548 2.857380 -2.611769
10.41323 5.75049 13.71927 -2.978160 -0.753529 -1.083033
11.67211 3.31859 11.87504 -1.216918 3.759141 -0.893231
8.97361 4.70646 11.01777 -2.116902 -2.587137 2.878073
8.15645 0.52206 15.38288 0.559753 3.909732 0.874053
6.13676 4.84062 0.50572 2.489384 2.212557 1.329482
8.95592 7.96392 5.66867 3.771544 0.316316 1.387637
6.46232 7.75769 1.65125 -0.221167 1.202232 -3.383664
10.80225 10.47254 6.67181 -2.664392 1.658413 -2.173232
11.26625 9.37699 3.68871 1.124967 -1.122097 3.855310
8.47857 5.58600 7.81868 1.563782 14.361354 7.292534
5.79191 7.00640 7.72130 1.619092 -3.597371 0.055855
6.14147 4.99910 9.87131 4.242347 -0.066927 1.190268
9.69432 8.94961 14.21078 -0.927848 -1.385258 -2.566387
7.89402 7.69985 10.21417 -3.538085 -0.198075 -0.684848
10.89156 11.70096 12.64733 -2.829550 -0.302598 2.342524
10.59849 9.00881 11.05237 0.989658 3.904842 1.721885
7.91845 10.46267 11.85999 1.482094 -3.939397 -0.074061
8.62959 6.65525 16.33822 -2.954130 0.830466 -1.846808
5.69596 7.35830 15.60675 -2.104923 -3.067120 2.255371
6.71334 2.66770 5.42945 4.215828 -2.640745 -1.790968
5.95838 1.15034 3.00827 3.004678 -6.206959 -0.705868
8.21875 12.02105 7.51853 1.083062 3.288241 -0.772998
5.12437 13.11513 7.61239 1.566864 0.591977 -2.604451
9.08574 14.33245 13.26519 4.314983 1.374269 -1.147216
7.57180 14.23315 9.61343 -3.139203 1.680716 -1.727988
10.64554 0.24011 13.46007 -4.031382 0.177000 0.021222
10.75619 15.37224 10.79755 1.582587 1.732477 3.075983
7.80004 16.73191 11.66710 0.785038 -3.538116 -1.257088
9.76926 12.43289 15.46728 -2.024225 2.111289 -3.001577
14.91688 2.59263 5.48827 3.786232 0.316990 -0.259774
13.57562 3.43738 0.49516 -3.133576 -0.794493 1.858468
16.95264 5.10836 5.28597 -3.631597 -0.007313 -0.964116
0.11021 2.79407 3.14247 -0.215434 3.906243 -0.048539
14.55279 4.95799 3.27769 -0.707553 -3.992110 -1.022217
14.97002 0.54129 8.06617 -0.802867 3.734395 -1.412529
13.04221 0.66153 10.66301 0.510159 -2.357166 -2.964030
14.62244 2.52364 13.27018 2.056971 1.704559 2.928238
13.77398 3.38941 9.23330 -2.156379 -1.824706 2.386104
14.32959 5.37086 14.80814 3.275513 0.846607 -1.174108
14.17272 5.35322 11.70598 -1.142864 -4.235366 1.351223
13.59514 0.74339 15.68651 1.451426 3.897910 0.038551
10.82676 2.62577 15.86303 0.699988 -3.218781 -1.182338
12.24261 6.00408 1.66470 4.159208 -0.883816 0.498003
16.88374 8.34087 5.74039 -4.015725 0.353596 -1.708388
14.02249 8.52391 2.48304 -3.232262 -2.551384 0.591947
16.58323 11.57524 5.45160 -3.700192 -0.999947 1.456536
16.25604 9.74181 3.09299 2.539793 1.874265 3.248755
13.95886 9.60495 5.33409 1.520456 -1.427562 -3.230395
10.73197 7.61620 8.16448 -0.461823 -3.538743 -3.675052
11.62462 5.77335 9.82056 3.128025 -2.667342 -0.009689
15.02521 8.54151 15.24402 4.067594 -1.128268 -1.507781
12.60514 9.01843 8.58952 -0.818994 0.864384 3.133965
16.92418 11.19948 15.34045 -3.824778 0.305375 -2.414483
0.84579 8.80241 13.65396 -2.194525 3.269240 -1.347693
15.20838 6.41668 0.51724 -2.705732 2.500688 -2.240073
14.83941 14.33990 5.32048 3.529742 -0.576688 0.608980
13.96578 15.20155 16.92443 -1.501809 -2.733203 1.255843
16.95520 0.05603 5.49098 -3.505357 0.028128 0.083042
0.48606 14.74275 3.40688 -0.413163 4.087693 -0.513214
15.00131 16.35584 2.83805 0.293292 -3.445431 1.015804
14.04415 11.93572 7.52402 0.569962 3.662066 0.096138
11.17290 13.54828 7.62018 0.728993 -3.937084 0.243876
11.95514 11.85697 10.15265 2.129700 -1.220967 -3.105857
16.20284 13.58072 13.33007 -1.785564 2.193147 2.822167
13.63170 14.61632 9.42101 -3.522622 -1.052408 1.196771
16.26976 16.78682 14.08382 -3.384861 0.452664 -0.985803
16.34794 15.65047 11.05643 1.872001 0.674481 3.585033
13.54024 15.32276 12.63831 2.475036 0.934599 -3.204526
14.17117 12.39112 15.48201 1.827881 3.637620 -0.019368
12.02965 14.28408 14.40031 -1.316420 -3.095143 2.007028
2.78120 4.86681 2.92249 -0.245052 -2.619839 0.330943
0.65267 12.32859 1.86326 0.534131 0.637942 -0.218612
5.25591 2.11687 15.97966 0.245121 -2.286744 -0.176052
6.02113 3.95828 7.17021 -3.024590 5.016545 -0.384680
0.61107 11.31167 11.92907 4.159881 0.213630 -0.844593
4.67150 13.55946 16.06299 0.046299 0.003020 0.165788
2.13576 15.33958 9.62273 -1.473776 5.209658 1.188734
8.74917 10.79596 4.58039 0.893591 -3.748478 0.763205
8.65430 2.41410 3.14556 -0.611300 -3.113024 -0.218584
7.56224 14.93114 6.49903 1.735217 -2.216393 0.581914
11.91241 0.96143 1.27454 1.487503 -0.083909 -0.570665
12.55548 6.83224 4.65938 -8.070014 4.971123 -2.772077
13.56298 7.36740 10.09629 0.586049 -1.194822 -0.641453
13.63867 9.58150 11.43008 -3.593949 1.188448 0.638330
2.01872 3.93425 15.49223 -0.727943 1.160932 0.228995
0.80701 8.56637 10.60879 0.930881 -0.191589 1.087453
8.30334 4.36642 7.22003 3.169884 -2.711297 -1.108184
6.30885 10.13686 16.65684 -2.726853 -3.270499 -1.207725
8.18219 16.18144 2.73178 -0.201732 -1.187698 -3.277367
7.96859 16.99749 4.90844 -1.258535 2.161199 1.710621
4.06092 7.05444 9.69900 -1.913223 -0.061871 -0.255157
1.30606 3.16821 11.80099 2.118376 -1.117523 -0.630176
7.41978 6.80212 13.34910 1.806087 0.558055 1.325455
4.86885 9.23897 5.07978 -1.544588 -0.127942 1.099898
2.03220 9.36977 1.27450 -1.706448 -1.615867 0.488725
15.50766 6.31213 7.96817 0.195768 -0.614478 0.532306
1.59237 7.89378 7.66992 -0.893816 -1.238725 -0.299789
1.01816 10.76844 8.69549 -0.507017 0.816838 -0.710948
2.84597 13.68749 9.03094 2.968281 -6.656939 -2.989782
7.43326 10.75411 2.64652 -1.732085 -1.276834 -2.832558
7.04502 11.96978 0.18997 2.362327 5.043359 1.908329
9.76828 12.84067 4.73565 4.314676 5.877266 0.715453
8.09463 15.12801 16.16769 1.390878 -0.946035 0.585540
15.14172 13.10798 2.18846 0.766981 0.707126 -1.105763
5.32849 9.80799 9.85199 -0.232523 1.044998 0.655993
7.01142 12.79097 13.82001 -0.777011 -2.164543 -0.227636
12.11826 14.73128 2.60806 -0.601710 2.216061 0.762532
11.72541 1.30597 7.69604 0.759353 0.110703 -1.269422
0.10042 4.74622 13.15820 -3.073016 1.594784 1.685786
14.17916 6.67717 4.84308 13.012948 -0.767103 1.432844
15.30170 10.50462 12.58103 -0.268997 0.866898 4.644499
12.78598 8.35595 16.47383 0.845463 0.618183 -0.002289
11.62475 12.89924 0.35489 0.228656 0.170513 0.523523
3.27085 5.43840 2.15126 0.617068 0.179432 -0.691578
1.70327 12.45570 2.11221 1.553558 -0.629342 -0.250028
4.61899 2.40675 16.83723 0.045470 -0.208035 -0.110812
2.22089 5.58868 3.49752 -0.474799 0.275038 0.675974
0.26814 11.65648 1.10644 0.213460 -1.180149 -1.291582
5.57194 3.01462 15.46108 0.168438 0.322436 -0.264746
6.09502 8.98280 4.65844 0.650686 0.265087 -0.700981
2.27178 10.10311 0.18181 -0.254115 0.844737 -0.080014
15.01853 7.47208 8.52285 0.591694 -0.033604 -0.963393
2.44073 8.88384 7.40734 0.891307 -0.099867 0.061379
2.02956 10.47276 9.57371 0.134634 1.022593 -0.673130
3.98636 12.96634 9.13220 0.793301 -1.486024 -0.664497
6.92533 12.00575 2.87515 -0.400422 -0.471917 0.034967
7.27695 12.54432 1.34382 1.166168 2.647431 0.562417
8.51242 13.23459 4.53409 -0.335178 -0.030635 0.333827
6.98444 15.69399 15.68516 -0.366707 -0.780269 -0.435550
14.44046 12.31346 2.95304 -1.331360 -0.178083 0.741765
5.89291 10.04162 8.65347 0.866062 -0.141711 0.061661
6.87405 13.93062 13.15474 0.290548 0.813467 0.331744
11.94737 13.48845 3.04941 0.640727 -0.469344 -0.029291
10.64839 1.03205 8.43011 -0.030553 -0.121517 0.923865
0.33309 5.84478 12.43073 -0.548009 0.397232 -0.232347
13.54082 5.52214 5.12171 3.697564 -2.357831 1.935145
16.00605 10.26143 11.50739 0.710455 -0.655795 -0.163029
11.49873 8.10196 16.35923 -1.047491 -0.708282 0.579147
11.73639 11.56533 0.27589 0.388819 -0.335951 -0.749218
6.96761 4.06198 6.72627 -1.901384 0.358569 -0.729903
6.04141 3.79280 8.24488 0.996182 2.254460 0.770469
5.55091 3.10751 6.65711 -0.034706 2.017873 -2.436840
16.98121 11.46202 12.73713 -0.424761 1.093574 1.375790
1.39155 12.07346 11.97183 0.435542 0.306990 -0.093683
0.07362 11.42274 11.01384 -0.273396 0.425793 -0.842175
5.73909 13.51475 15.74947 -1.074237 0.286936 0.059258
4.30130 14.60159 16.03191 -0.044054 -0.290755 -0.150237
4.61144 13.21021 0.10504 -0.076634 0.078507 -0.059032
1.48165 14.59310 9.19203 -2.493028 1.258420 0.512424
2.51833 16.01224 8.83770 -0.032952 0.169430 0.082293
2.98448 14.89488 10.15408 0.083978 1.893369 1.927573
7.85529 10.28093 4.27685 -0.274826 -1.189544 1.254858
8.47918 11.46826 5.33993 -1.274138 -0.406211 1.269434
9.16684 11.39305 3.75037 -0.390377 -1.658578 -0.058747
9.56674 2.39271 3.75475 -0.072968 -0.840752 -0.990663
8.81546 1.85194 2.21279 0.711522 0.077245 0.707267
8.42204 3.46193 2.99626 0.736705 0.083667 0.003798
6.93194 15.50569 7.13347 -1.490195 0.705225 1.484690
7.35066 14.07377 5.84395 -0.461467 -0.618034 0.077098
6.95856 15.45462 5.74304 -0.310724 0.332485 -0.409083
12.61847 1.13118 2.11699 -0.312783 -0.066994 -0.352430
10.93552 1.30132 1.51953 -1.025416 0.342066 0.388733
11.90031 16.89834 1.02282 -0.094151 -0.170846 -0.135821
13.03637 6.07874 3.97988 -3.620546 -0.103189 -2.116252
12.90669 6.75546 5.70989 -3.305965 0.688485 1.498131
11.46647 6.69173 4.67485 -0.889120 -0.569375 0.165310
14.07980 8.28170 9.96235 0.817271 0.328959 -0.666177
12.92213 7.42953 10.97520 -0.466588 -0.456488 -0.390658
14.24611 6.55711 10.21049 0.690700 -0.741299 0.339528
13.41385 10.09571 12.40908 -1.041003 -0.540236 -1.336144
13.80635 8.55834 11.62275 0.254565 -0.480602 0.985794
14.51525 9.99520 10.99761 -0.374011 0.199645 -1.762479
2.25035 4.21238 14.45872 -0.505393 -0.290965 0.373281
2.89459 3.58527 16.01562 0.146481 -0.080487 0.067201
1.26110 3.17728 15.51165 -0.920281 -0.212479 -0.178593
1.36448 7.62417 10.54806 -0.334894 -0.128447 0.253522
16.73984 8.35995 10.68913 -0.257695 -0.148625 0.024068
1.01647 9.07629 9.66018 -0.406055 -0.753632 0.515605
7.86742 5.13832 6.50977 -0.366420 -1.724865 -3.301133
7.70290 4.27148 8.14876 -0.282084 -2.768297 0.830118
9.42657 4.55309 7.40226 1.644891 -3.166691 -1.466986
5.65984 11.04303 16.41088 -0.017289 -2.378002 -0.448417
7.35602 10.34699 16.44849 0.222535 -1.652762 -0.640161
5.95885 9.31105 16.05055 -0.241461 -0.605945 -0.484594
8.72580 15.97190 1.80744 -0.046448 -0.261591 -0.443797
8.66793 0.01251 3.20921 0.288443 -0.104032 -0.929945
8.22946 15.31123 3.37319 0.466357 -0.465161 -0.198866
9.01802 16.92058 4.69831 0.638982 -0.283737 0.660084
7.41522 16.14615 4.49683 0.117040 0.617740 0.694149
7.81849 0.05674 5.97364 0.107954 0.241920 0.485097
4.82837 6.31941 9.81680 0.107688 -0.458300 0.424369
4.46013 7.89528 9.13596 -0.333674 -0.105887 0.159321
3.67442 7.34874 10.68175 0.084555 0.159133 0.004197
1.42552 2.09020 11.66584 0.351084 0.137893 -0.134874
1.60579 3.36786 12.84683 0.208127 -0.416231 -0.732271
0.27587 3.44651 11.62082 0.124381 -0.571123 -0.612060
6.56336 6.89967 14.03831 0.688781 -0.004618 -0.523254
7.43526 7.53719 12.52816 0.819151 -0.681139 0.655204
7.42621 5.85350 12.89397 0.148432 -1.336390 -0.356185
-----------------------------------------------------------------------------------
total drift: 0.035863 0.030635 -0.057258
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.1058863935 eV
energy without entropy= -1802.0596247073 energy(sigma->0) = -1802.09046583
d Force = 0.5160076E-01[ 0.515E-01, 0.517E-01] d Energy = 0.5161387E-01-0.131E-04
d Force =-0.1830082E-01[-0.184E-01,-0.182E-01] d Ewald =-0.1830100E-01 0.179E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.47E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 150 -------------------------------------------
--------------------------------------------
Iteration 150( 1) number of electron 1312.0000253 magnetization
--------------------------------------------
Iteration 150( 2) number of electron 1312.0000253 magnetization
--------------------------------------------
Iteration 150( 3) number of electron 1312.0000253 magnetization
--------------------------------------------
Iteration 150( 4) number of electron 1312.0000253 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.5437158 -505.9983753 -542.1548559 -5.3895077 -3.9789927 37.8313108
in kB -173.3416022 -165.0110169 -176.8019987 -1.7575712 -1.2975884 12.3371603
external PRESSURE = -171.7182059 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.56 kB
total pressure = -168.16 kB
Total+kin. -169.709 -161.300 -173.473 -2.146 -0.990 12.401
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12470 1.33899 16.78551 0.176416 -0.643160 0.026340
4.13620 1.63311 6.54924 -2.175519 -0.897251 -1.401828
1.37780 3.74678 1.97386 -1.180466 -0.290780 -0.700952
4.15780 4.05789 4.13540 0.900757 0.477789 1.283328
1.77545 1.76801 8.61833 -0.023630 0.947317 0.073445
4.08845 1.03144 14.66389 -0.940692 -0.751922 -1.341952
2.40378 4.12875 10.64656 0.765480 0.940330 -1.631748
4.57677 3.98474 13.03198 0.292078 -0.065162 -0.418304
1.39675 5.47942 16.38780 -1.165534 1.090602 0.704486
4.99684 5.44445 6.84282 -2.497278 1.438848 -1.088082
0.97872 10.59864 2.66090 -0.649022 -0.124603 2.240612
3.99522 10.73425 3.83868 -1.160169 1.015360 -1.807153
2.63181 6.34881 8.69365 0.754563 -2.396822 -0.129921
3.99902 6.59714 15.27475 -0.766244 0.330146 0.510055
1.39737 9.61828 12.04386 1.174072 -0.663127 1.740298
4.21323 9.19264 13.34081 -0.235647 0.335618 -0.632900
1.24190 13.26314 0.27351 -0.178237 1.176196 -0.985844
4.01035 13.25856 5.88217 -1.377997 -0.483637 -0.218914
1.52556 15.85449 2.12511 -0.312469 0.223663 -0.108920
4.10140 16.17343 4.30051 -0.321505 0.063564 -0.386001
1.48884 12.63324 7.77432 -0.663046 -0.291964 -3.265651
3.63306 12.44767 15.00145 -1.563359 -0.828335 -1.384330
1.20606 16.34059 10.87235 -2.764786 2.474936 2.562439
3.83364 15.29688 12.83449 -0.658876 -0.121387 0.253626
6.87681 1.21269 16.74742 0.854221 -0.856473 0.189509
8.16566 2.78544 6.40564 1.745019 -4.881061 -1.498285
7.01200 3.81133 2.00346 -0.662142 0.339186 -1.030590
10.05709 4.15639 4.24688 0.582018 -0.110271 -0.411347
6.64833 1.48703 8.77489 0.972619 -1.181948 1.325345
9.64231 1.56060 14.56453 0.076893 0.116861 -0.388104
7.18969 3.98519 11.03448 0.121802 -0.627181 0.462165
9.97860 4.17270 12.52847 0.299957 0.342352 0.187732
6.73059 6.66278 0.02253 0.720357 -0.258629 0.597962
9.77646 6.67510 6.79550 1.850347 2.874401 -0.238978
6.05788 9.64950 1.45695 -2.194936 -1.571294 0.370642
10.02159 9.58424 5.20914 0.997756 -0.445375 0.509520
7.09502 6.38563 8.92789 -1.868351 1.565882 1.388737
8.98808 7.03069 14.35695 2.025291 -0.054863 0.730092
6.78104 9.00712 11.19267 2.166956 0.108806 0.609372
9.74082 9.99979 12.45459 0.140741 -0.297272 -0.550380
8.04840 13.04881 15.66873 2.396129 0.989910 -0.799580
10.01607 12.21618 6.76571 0.455321 -0.230024 2.859412
6.37798 16.55788 2.34530 -1.574391 0.390092 -1.309125
7.28120 1.58621 4.11704 -1.977390 -0.000555 0.049634
7.09473 13.61301 7.76560 0.347093 -1.825024 1.842648
10.46523 13.17220 13.93869 0.113363 -0.224851 0.243301
6.57882 15.69525 10.38923 0.720984 -0.889107 -0.491830
9.59331 15.91995 12.30696 0.419980 -0.349003 0.009144
12.48511 1.94912 16.78156 0.831888 1.011803 -1.361111
16.02552 1.43783 6.61667 0.297377 -0.089610 0.293667
12.97209 4.36958 2.17153 -0.668041 -0.470659 -1.632512
15.86342 3.83960 4.27373 1.269431 -0.260681 0.300494
13.43902 1.47121 8.94994 1.380769 0.181442 2.364539
15.24570 1.38159 14.76014 -0.695406 -0.545318 0.055006
12.79685 4.42430 10.67408 -0.644171 0.441370 -0.251612
14.98617 4.45722 13.25791 -2.380010 0.697424 0.214693
13.59034 7.26203 1.11580 0.661930 -0.905375 1.188541
15.95619 6.65000 5.90779 4.214824 0.591573 0.220816
12.95644 8.57914 4.05919 0.092582 4.181722 -2.345374
15.87529 9.80224 4.92858 0.616560 -0.325985 -0.966068
12.46909 7.05520 8.59747 -4.025109 2.335778 2.438173
15.51174 6.68321 15.65233 -0.393070 -0.350659 0.191279
12.18852 9.87548 10.26980 -2.331532 0.351451 -2.886431
16.31417 9.70905 14.26985 2.203736 -1.319986 2.299251
13.00942 13.74208 15.99118 1.310121 0.148841 -1.237867
15.55937 12.86999 6.47623 0.201239 0.630621 -0.052363
14.10147 14.92481 1.84126 0.282421 0.840141 -0.605938
16.05253 15.64030 4.31684 0.041148 -0.266337 -1.099549
12.71276 12.95837 8.67371 -0.706400 0.016795 0.384414
15.96033 12.85834 15.13200 0.247620 -0.360119 0.248918
12.74314 15.72379 10.85414 0.377377 0.538539 0.246142
15.55654 15.38917 12.82180 0.338749 -0.070462 -1.005345
0.33757 16.97281 1.02536 3.877323 0.434127 -0.151938
3.19522 3.00115 5.51158 3.786892 -1.117708 -0.589846
2.26108 2.50842 0.79644 -4.039723 -0.388332 0.843627
4.97380 5.57712 4.98579 -1.468471 -2.679771 1.968673
5.56203 2.98425 3.19590 -1.213435 7.084143 -0.483974
2.81780 0.57703 7.54376 0.200178 4.129413 0.339707
0.40376 2.59701 7.47647 0.049747 -3.887476 0.557067
0.91790 1.10151 10.22116 2.063608 -2.493945 -2.769775
3.98533 2.09291 12.97906 1.326765 1.948602 3.159052
3.04239 3.05480 9.23654 -3.838328 -0.946726 1.395895
4.06606 4.68919 14.77888 3.066879 3.328693 -3.345139
6.49415 4.10840 12.84438 -2.867160 -0.743066 -3.224089
3.80537 4.98185 11.62754 -0.742004 -3.930282 1.405972
2.18973 0.49695 15.28642 1.358806 2.515155 1.927623
16.54090 2.37289 15.99037 0.196097 -3.983410 -0.833536
0.42289 4.96789 0.90920 3.881367 -1.197123 -0.696593
4.81898 12.47160 4.30437 -3.009640 -1.141753 2.261501
4.24731 10.17348 1.99000 3.649828 0.763689 2.686470
2.09178 10.81460 4.20767 1.893724 -0.925514 -3.828956
3.25077 5.10951 7.45257 2.532541 3.280623 0.843887
1.46408 5.48679 9.85707 3.723056 -1.054838 -0.727505
3.10077 7.78039 14.06602 4.668800 0.003945 1.162340
4.72236 10.71307 14.65615 -3.488904 -0.039401 -2.345726
5.83755 8.26699 12.69568 -3.294910 4.696901 -1.912362
3.28450 9.88978 11.90740 -1.496651 -2.130220 3.579034
2.90985 6.55082 16.79980 -0.194261 -1.673559 -3.812867
0.31330 6.41671 15.16377 -1.781474 -0.537433 4.509483
3.33888 15.05832 5.60942 3.114366 -1.123040 -2.322336
2.45007 14.64888 0.89857 -3.922472 -0.190301 1.286477
5.13908 0.53967 5.29143 -4.357401 -0.983295 1.277848
5.28005 15.28071 3.15062 -0.465152 3.826936 1.077755
2.75435 0.01381 3.15415 0.368233 -3.849332 0.296037
2.36071 12.28289 6.13291 1.999224 2.986936 2.762689
16.84028 13.64701 7.62871 1.037699 -3.311193 -1.844440
3.09610 13.45065 13.37579 2.176128 1.421407 1.659431
4.92255 16.28167 14.17560 -3.743798 1.303577 -1.782363
4.86166 14.87231 11.14270 0.972201 2.178992 1.770647
2.21435 16.42315 12.53942 1.359851 -2.319277 -2.542909
2.05678 11.95400 16.04216 2.213353 3.626657 0.393101
16.70542 14.03836 16.42639 1.601766 -3.927812 -1.227764
6.17218 16.63258 0.52029 1.171025 3.153192 1.984502
9.56317 2.59753 5.26325 -0.724737 2.922681 4.234100
7.90376 2.31344 1.09412 -5.072333 0.397959 -4.210896
10.90950 5.49869 5.57773 -3.850036 -0.994623 0.431423
11.54395 3.33365 3.09625 0.813574 3.595431 0.249466
8.43390 4.95500 3.12343 0.254273 0.143622 0.289631
8.18480 1.43574 7.69439 -3.171107 2.419598 0.059168
5.29585 2.54375 7.90922 -2.031740 -10.058408 2.969641
5.98419 16.76663 8.90914 2.379218 1.327184 2.515031
8.83062 2.87024 13.42865 4.038362 -0.032176 0.454307
7.17985 2.09335 10.55990 -1.163861 2.857271 -2.612084
10.41323 5.75051 13.71927 -2.977867 -0.753592 -1.083046
11.67213 3.31861 11.87503 -1.216934 3.759161 -0.893327
8.97360 4.70641 11.01775 -2.116853 -2.586780 2.878131
8.15649 0.52212 15.38288 0.559729 3.909406 0.873684
6.13678 4.84061 0.50574 2.488965 2.213418 1.328420
8.95587 7.96388 5.66868 3.772088 0.316242 1.387755
6.46233 7.75772 1.65124 -0.220767 1.201584 -3.383270
10.80223 10.47256 6.67175 -2.663713 1.657630 -2.172492
11.26624 9.37699 3.68866 1.125188 -1.122257 3.855295
8.47849 5.58607 7.81875 1.558507 14.341808 7.284023
5.79190 7.00634 7.72132 1.619477 -3.596700 0.056441
6.14142 4.99911 9.87136 4.242909 -0.066581 1.190007
9.69431 8.94957 14.21082 -0.927822 -1.385533 -2.565742
7.89401 7.69987 10.21419 -3.537949 -0.198693 -0.685164
10.89160 11.70096 12.64735 -2.829259 -0.302277 2.342286
10.59847 9.00884 11.05235 0.989616 3.904542 1.721872
7.91844 10.46263 11.85992 1.482309 -3.939488 -0.073903
8.62962 6.65522 16.33817 -2.953824 0.830956 -1.846441
5.69595 7.35825 15.60672 -2.104657 -3.066560 2.255483
6.71341 2.66770 5.42948 4.214505 -2.640976 -1.792017
5.95846 1.15022 3.00821 3.003858 -6.203342 -0.704998
8.21880 12.02098 7.51847 1.083212 3.288478 -0.772275
5.12436 13.11514 7.61237 1.566017 0.591630 -2.603313
9.08576 14.33254 13.26519 4.314623 1.373882 -1.147432
7.57180 14.23312 9.61351 -3.139473 1.681337 -1.728150
10.64553 0.24013 13.46003 -4.031415 0.176745 0.020992
10.75621 15.37219 10.79765 1.582500 1.732641 3.075406
7.80002 16.73187 11.66710 0.784741 -3.538029 -1.257571
9.76920 12.43294 15.46721 -2.022811 2.110604 -3.000959
14.91696 2.59260 5.48826 3.785811 0.317100 -0.259429
13.57559 3.43732 0.49512 -3.133114 -0.793631 1.858443
16.95263 5.10833 5.28599 -3.630936 -0.008650 -0.963947
0.11030 2.79403 3.14254 -0.215850 3.906262 -0.049001
14.55278 4.95790 3.27766 -0.707512 -3.990940 -1.021097
14.97001 0.54125 8.06611 -0.802773 3.734656 -1.412505
13.04219 0.66149 10.66297 0.510323 -2.357057 -2.964358
14.62247 2.52367 13.27029 2.056742 1.704229 2.927619
13.77390 3.38944 9.23324 -2.155715 -1.824859 2.385968
14.32966 5.37086 14.80818 3.275019 0.847013 -1.174110
14.17275 5.35323 11.70598 -1.143056 -4.235502 1.351272
13.59507 0.74349 15.68651 1.452022 3.897189 0.038305
10.82678 2.62574 15.86308 0.699981 -3.218224 -1.182414
12.24261 6.00410 1.66474 4.158684 -0.883151 0.497403
16.88370 8.34082 5.74039 -4.015847 0.353888 -1.708187
14.02243 8.52400 2.48308 -3.231411 -2.551633 0.591493
16.58316 11.57531 5.45160 -3.699976 -1.000367 1.456783
16.25601 9.74182 3.09305 2.539425 1.873822 3.249034
13.95889 9.60488 5.33409 1.519861 -1.427241 -3.230158
10.73193 7.61617 8.16448 -0.462184 -3.538194 -3.674627
11.62464 5.77329 9.82056 3.127915 -2.667110 -0.009327
15.02528 8.54152 15.24403 4.067440 -1.128536 -1.507639
12.60514 9.01844 8.58952 -0.818864 0.863643 3.133910
16.92413 11.19950 15.34046 -3.824640 0.305352 -2.414565
0.84581 8.80241 13.65393 -2.194751 3.269188 -1.347550
15.20832 6.41670 0.51718 -2.705535 2.500789 -2.239056
14.83943 14.33987 5.32048 3.529916 -0.576190 0.608740
13.96576 15.20152 16.92454 -1.501353 -2.733001 1.255358
16.95518 0.05605 5.49098 -3.505562 0.028132 0.083121
0.48605 14.74283 3.40691 -0.413239 4.087424 -0.513172
15.00135 16.35575 2.83802 0.293143 -3.445096 1.016031
14.04410 11.93578 7.52404 0.569873 3.661671 0.096149
11.17290 13.54824 7.62016 0.728778 -3.937191 0.244331
11.95523 11.85700 10.15269 2.129315 -1.221115 -3.106208
16.20284 13.58078 13.33012 -1.785947 2.193140 2.822133
13.63162 14.61630 9.42098 -3.522696 -1.052336 1.196933
16.26970 16.78685 14.08375 -3.384853 0.452524 -0.985491
16.34792 15.65055 11.05643 1.872542 0.674177 3.585040
13.54025 15.32282 12.63824 2.475002 0.934241 -3.204398
14.17116 12.39115 15.48203 1.827591 3.637781 -0.019363
12.02961 14.28406 14.40031 -1.315945 -3.095137 2.006928
2.78126 4.86678 2.92251 -0.246530 -2.619603 0.329871
0.65279 12.32862 1.86326 0.534219 0.635745 -0.220397
5.25593 2.11682 15.97967 0.242417 -2.285811 -0.173398
6.02114 3.95845 7.17015 -3.030619 5.010568 -0.383153
0.61116 11.31169 11.92907 4.167144 0.212788 -0.850901
4.67145 13.55945 16.06290 0.048867 0.006881 0.168671
2.13574 15.33967 9.62276 -1.461904 5.195711 1.178355
8.74922 10.79586 4.58044 0.896002 -3.751089 0.756231
8.65433 2.41402 3.14549 -0.609314 -3.112686 -0.218101
7.56226 14.93108 6.49902 1.732693 -2.217545 0.575976
11.91246 0.96144 1.27453 1.493971 -0.085805 -0.570047
12.55531 6.83220 4.65932 -8.068166 4.963409 -2.765606
13.56299 7.36738 10.09634 0.577826 -1.197534 -0.641239
13.63865 9.58148 11.43005 -3.599064 1.194309 0.643698
2.01871 3.93423 15.49215 -0.728829 1.164339 0.229657
0.80696 8.56638 10.60882 0.931539 -0.194161 1.084619
8.30342 4.36639 7.22003 3.173955 -2.698859 -1.104273
6.30886 10.13677 16.65682 -2.730337 -3.265633 -1.207506
8.18219 16.18150 2.73176 -0.202151 -1.190006 -3.279774
7.96858 16.99739 4.90852 -1.261985 2.163028 1.707142
4.06095 7.05439 9.69905 -1.917171 -0.059442 -0.255773
1.30616 3.16826 11.80093 2.119692 -1.119674 -0.626429
7.41972 6.80206 13.34913 1.806405 0.566063 1.327376
4.86891 9.23898 5.07972 -1.547207 -0.127308 1.101192
2.03223 9.36974 1.27458 -1.706648 -1.614236 0.487646
15.50764 6.31210 7.96818 0.194075 -0.609443 0.533353
1.59237 7.89377 7.66991 -0.893676 -1.238733 -0.299453
1.01814 10.76842 8.69546 -0.502209 0.816678 -0.707657
2.84604 13.68747 9.03091 2.959266 -6.636422 -2.982963
7.43326 10.75413 2.64651 -1.733105 -1.272706 -2.830503
7.04503 11.96981 0.18995 2.359848 5.038713 1.905217
9.76830 12.84068 4.73568 4.314783 5.876087 0.716160
8.09462 15.12805 16.16769 1.390688 -0.946570 0.585088
15.14170 13.10798 2.18837 0.770036 0.709180 -1.108533
5.32844 9.80798 9.85202 -0.231631 1.045009 0.654400
7.01147 12.79095 13.82005 -0.776492 -2.166416 -0.227262
12.11823 14.73130 2.60803 -0.600779 2.216378 0.762136
11.72542 1.30603 7.69603 0.759150 0.110994 -1.269345
0.10040 4.74627 13.15823 -3.071279 1.593560 1.684605
14.17924 6.67715 4.84310 13.007391 -0.765127 1.436933
15.30176 10.50462 12.58106 -0.272750 0.868381 4.646847
12.78600 8.35591 16.47384 0.847507 0.619516 -0.001952
11.62479 12.89927 0.35488 0.228620 0.168954 0.523417
3.27061 5.43858 2.15124 0.617735 0.178849 -0.691423
1.70350 12.45562 2.11207 1.552163 -0.630017 -0.250383
4.61899 2.40663 16.83741 0.047466 -0.208579 -0.114129
2.22082 5.58859 3.49747 -0.475062 0.274852 0.676904
0.26866 11.65618 1.10638 0.214929 -1.178302 -1.290162
5.57185 3.01458 15.46104 0.168293 0.322509 -0.264268
6.09493 8.98281 4.65827 0.653205 0.264536 -0.701904
2.27156 10.10329 0.18192 -0.254089 0.843788 -0.079472
15.01861 7.47234 8.52292 0.593254 -0.038189 -0.965182
2.44080 8.88377 7.40739 0.891296 -0.099533 0.061279
2.02990 10.47295 9.57366 0.130606 1.022679 -0.675797
3.98652 12.96606 9.13200 0.793294 -1.479926 -0.661647
6.92528 12.00600 2.87504 -0.398613 -0.475808 0.034157
7.27697 12.54452 1.34363 1.166226 2.647656 0.564015
8.51246 13.23454 4.53407 -0.336052 -0.030368 0.333816
6.98430 15.69370 15.68511 -0.366772 -0.779508 -0.435395
14.44062 12.31346 2.95286 -1.333750 -0.180688 0.744533
5.89286 10.04165 8.65343 0.865183 -0.141947 0.063199
6.87370 13.93040 13.15465 0.290492 0.815134 0.331107
11.94745 13.48847 3.04933 0.640551 -0.469906 -0.028913
10.64845 1.03173 8.43005 -0.030455 -0.121753 0.923725
0.33276 5.84487 12.43070 -0.547683 0.397220 -0.232404
13.54120 5.52195 5.12205 3.694905 -2.348425 1.932976
16.00609 10.26148 11.50762 0.712856 -0.657016 -0.167775
11.49890 8.10166 16.35912 -1.050231 -0.708893 0.578870
11.73664 11.56536 0.27572 0.388437 -0.335364 -0.748920
6.96735 4.06191 6.72597 -1.894799 0.360462 -0.730284
6.04112 3.79317 8.24488 0.995224 2.251828 0.767900
5.55093 3.10782 6.65672 -0.035423 2.019001 -2.431229
16.98177 11.46226 12.73711 -0.432651 1.094454 1.385087
1.39172 12.07345 11.97171 0.435841 0.306130 -0.094242
0.07359 11.42296 11.01402 -0.274809 0.425761 -0.844780
5.73919 13.51484 15.74947 -1.077616 0.287244 0.059647
4.30113 14.60168 16.03217 -0.042606 -0.294470 -0.150800
4.61145 13.21005 0.10497 -0.076623 0.078889 -0.060533
1.48153 14.59331 9.19203 -2.493896 1.253532 0.509736
2.51843 16.01248 8.83778 -0.033926 0.167547 0.083156
2.98452 14.89537 10.15453 0.087274 1.886129 1.924612
7.85527 10.28094 4.27714 -0.276072 -1.190691 1.252342
8.47912 11.46803 5.33974 -1.275015 -0.399302 1.276747
9.16689 11.39308 3.75045 -0.390804 -1.659747 -0.058525
9.56677 2.39253 3.75477 -0.073534 -0.841718 -0.990432
8.81552 1.85165 2.21275 0.710752 0.080055 0.708716
8.42247 3.46204 2.99660 0.733678 0.083321 0.000568
6.93194 15.50559 7.13342 -1.491127 0.706103 1.485737
7.35067 14.07348 5.84404 -0.460817 -0.614859 0.078672
6.95847 15.45463 5.74292 -0.308243 0.329360 -0.405877
12.61867 1.13116 2.11701 -0.315444 -0.067413 -0.354889
10.93569 1.30151 1.51931 -1.029383 0.343019 0.390608
11.90031 16.89832 1.02277 -0.094420 -0.169651 -0.135391
13.03609 6.07851 3.97958 -3.618092 -0.096989 -2.106559
12.90623 6.75575 5.71015 -3.304735 0.688438 1.484992
11.46622 6.69167 4.67501 -0.883366 -0.567710 0.161411
14.07974 8.28150 9.96238 0.820590 0.335173 -0.666503
12.92196 7.42952 10.97515 -0.465540 -0.455639 -0.391043
14.24592 6.55707 10.21063 0.693212 -0.743850 0.339449
13.41354 10.09577 12.40916 -1.038323 -0.541423 -1.339716
13.80662 8.55859 11.62296 0.254651 -0.488465 0.985920
14.51500 9.99520 10.99755 -0.368029 0.203209 -1.763761
2.25023 4.21253 14.45868 -0.504456 -0.291245 0.372881
2.89447 3.58538 16.01570 0.148835 -0.081522 0.067303
1.26113 3.17732 15.51159 -0.921899 -0.214229 -0.178601
1.36456 7.62422 10.54769 -0.336014 -0.127500 0.255542
16.73980 8.35981 10.68902 -0.256850 -0.148413 0.024135
1.01652 9.07614 9.66016 -0.406554 -0.751631 0.515583
7.86715 5.13814 6.50920 -0.359930 -1.727205 -3.290264
7.70273 4.27076 8.14881 -0.274928 -2.760857 0.824424
9.42724 4.55279 7.40193 1.630078 -3.162072 -1.466005
5.65943 11.04288 16.41060 -0.011322 -2.380590 -0.445651
7.35602 10.34683 16.44823 0.221791 -1.651594 -0.639750
5.95871 9.31083 16.05080 -0.241037 -0.605931 -0.485029
8.72586 15.97195 1.80743 -0.047464 -0.261762 -0.443353
8.66815 0.01240 3.20903 0.288991 -0.100759 -0.926462
8.22944 15.31128 3.37309 0.466431 -0.466028 -0.197877
9.01796 16.92050 4.69858 0.641540 -0.284527 0.658238
7.41505 16.14617 4.49683 0.117970 0.617845 0.694018
7.81837 0.05674 5.97363 0.107335 0.241851 0.487749
4.82835 6.31948 9.81685 0.110458 -0.461361 0.424740
4.46008 7.89507 9.13573 -0.333375 -0.104678 0.160562
3.67433 7.34863 10.68181 0.085441 0.159872 0.002991
1.42549 2.09017 11.66599 0.350656 0.138231 -0.136253
1.60620 3.36759 12.84681 0.205891 -0.414274 -0.733200
0.27605 3.44662 11.62076 0.122189 -0.570512 -0.611457
6.56342 6.89970 14.03854 0.689006 -0.003801 -0.525857
7.43569 7.53685 12.52787 0.816535 -0.680378 0.656938
7.42614 5.85361 12.89407 0.148272 -1.343988 -0.358405
-----------------------------------------------------------------------------------
total drift: 0.038331 0.031288 -0.055732
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.1577910516 eV
energy without entropy= -1802.1112883433 energy(sigma->0) = -1802.14229015
d Force = 0.5190458E-01[ 0.518E-01, 0.520E-01] d Energy = 0.5190466E-01-0.757E-07
d Force =-0.1791413E-01[-0.181E-01,-0.178E-01] d Ewald =-0.1791379E-01-0.339E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.47E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 151 -------------------------------------------
--------------------------------------------
Iteration 151( 1) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 151( 2) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 151( 3) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 151( 4) number of electron 1312.0000254 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.6023962 -506.0230121 -542.2336895 -5.4000832 -3.9875338 37.7871927
in kB -173.3607384 -165.0190512 -176.8277071 -1.7610199 -1.3003738 12.3227729
external PRESSURE = -171.7358322 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.57 kB
total pressure = -168.17 kB
Total+kin. -169.717 -161.293 -173.491 -2.153 -0.991 12.389
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12472 1.33892 16.78552 0.175915 -0.642294 0.026371
4.13616 1.63310 6.54925 -2.173272 -0.895666 -1.400445
1.37776 3.74675 1.97386 -1.179533 -0.290560 -0.700110
4.15778 4.05790 4.13537 0.901771 0.478392 1.283902
1.77545 1.76802 8.61838 -0.024389 0.947162 0.073948
4.08840 1.03143 14.66389 -0.940029 -0.751647 -1.341816
2.40379 4.12870 10.64655 0.766391 0.942055 -1.632968
4.57671 3.98475 13.03193 0.292702 -0.064589 -0.417874
1.39676 5.47941 16.38784 -1.165268 1.089981 0.703370
4.99686 5.44443 6.84278 -2.498860 1.441419 -1.088639
0.97870 10.59866 2.66090 -0.649000 -0.123923 2.241437
3.99524 10.73427 3.83869 -1.161196 1.014729 -1.807443
2.63183 6.34886 8.69366 0.754690 -2.398393 -0.129753
3.99903 6.59717 15.27474 -0.766854 0.328926 0.509209
1.39732 9.61825 12.04382 1.175437 -0.662715 1.740875
4.21324 9.19261 13.34084 -0.235529 0.335787 -0.634568
1.24187 13.26313 0.27349 -0.179369 1.176483 -0.986060
4.01038 13.25854 5.88214 -1.378570 -0.484026 -0.218043
1.52553 15.85449 2.12508 -0.312963 0.222713 -0.107979
4.10133 16.17341 4.30050 -0.320970 0.064063 -0.386559
1.48887 12.63324 7.77427 -0.659796 -0.291536 -3.262905
3.63310 12.44770 15.00145 -1.564344 -0.829806 -1.385253
1.20609 16.34059 10.87235 -2.765010 2.476284 2.559168
3.83358 15.29693 12.83452 -0.658393 -0.121996 0.253416
6.87676 1.21270 16.74744 0.855078 -0.856969 0.189069
8.16567 2.78541 6.40560 1.745533 -4.879652 -1.496113
7.01200 3.81131 2.00343 -0.660433 0.337435 -1.029337
10.05705 4.15639 4.24686 0.582573 -0.111163 -0.410798
6.64828 1.48701 8.77494 0.971979 -1.179788 1.323404
9.64228 1.56063 14.56453 0.077139 0.116488 -0.387255
7.18968 3.98520 11.03449 0.121591 -0.627278 0.462260
9.97864 4.17270 12.52846 0.299375 0.342490 0.187972
6.73060 6.66278 0.02253 0.719881 -0.258854 0.597952
9.77645 6.67515 6.79550 1.846882 2.871392 -0.237382
6.05786 9.64948 1.45698 -2.194505 -1.570189 0.369695
10.02157 9.58424 5.20919 0.998795 -0.445831 0.509408
7.09502 6.38564 8.92796 -1.867529 1.564114 1.386464
8.98803 7.03067 14.35698 2.026122 -0.054548 0.729305
6.78105 9.00711 11.19266 2.165789 0.109749 0.609928
9.74084 9.99975 12.45454 0.140494 -0.295805 -0.550170
8.04841 13.04881 15.66878 2.398793 0.990534 -0.801759
10.01607 12.21620 6.76581 0.454429 -0.229789 2.857092
6.37796 16.55788 2.34530 -1.572642 0.390578 -1.309410
7.28122 1.58624 4.11705 -1.976715 -0.002678 0.049143
7.09471 13.61295 7.76562 0.346766 -1.824336 1.841661
10.46526 13.17224 13.93863 0.114971 -0.224746 0.246078
6.57885 15.69529 10.38922 0.721282 -0.889274 -0.490639
9.59329 15.91992 12.30699 0.420372 -0.349736 0.010460
12.48511 1.94913 16.78153 0.831547 1.010101 -1.359899
16.02555 1.43781 6.61665 0.297472 -0.090467 0.292988
12.97206 4.36956 2.17150 -0.667719 -0.471363 -1.632589
15.86342 3.83959 4.27376 1.269457 -0.261345 0.300729
13.43904 1.47119 8.94991 1.380118 0.181452 2.363943
15.24570 1.38158 14.76010 -0.696483 -0.545278 0.055571
12.79685 4.42435 10.67407 -0.644670 0.440996 -0.252166
14.98615 4.45720 13.25792 -2.378880 0.697277 0.215070
13.59040 7.26205 1.11582 0.661483 -0.905050 1.188421
15.95622 6.65006 5.90782 4.214956 0.591807 0.221249
12.95646 8.57918 4.05925 0.092087 4.179784 -2.345894
15.87534 9.80219 4.92860 0.615941 -0.325113 -0.966913
12.46902 7.05524 8.59746 -4.024140 2.336089 2.439974
15.51176 6.68322 15.65230 -0.392949 -0.350501 0.191375
12.18851 9.87549 10.26978 -2.331714 0.350192 -2.885803
16.31422 9.70903 14.26983 2.203410 -1.318670 2.299098
13.00943 13.74206 15.99116 1.308153 0.148560 -1.233968
15.55938 12.86996 6.47622 0.200934 0.632292 -0.053534
14.10150 14.92479 1.84123 0.277603 0.839472 -0.605086
16.05255 15.64028 4.31688 0.038403 -0.266323 -1.102236
12.71272 12.95838 8.67375 -0.705270 0.016567 0.383786
15.96030 12.85833 15.13198 0.245469 -0.360117 0.250656
12.74316 15.72378 10.85413 0.377139 0.538606 0.247103
15.55654 15.38917 12.82181 0.338707 -0.070657 -1.005330
0.33758 16.97281 1.02539 3.877813 0.434274 -0.152629
3.19527 3.00120 5.51161 3.786679 -1.118533 -0.589742
2.26101 2.50840 0.79638 -4.039441 -0.388948 0.843409
4.97379 5.57703 4.98581 -1.468538 -2.679444 1.967721
5.56196 2.98432 3.19594 -1.211467 7.080699 -0.484871
2.81781 0.57706 7.54375 0.200388 4.129272 0.339587
0.40377 2.59694 7.47654 0.049951 -3.887194 0.557047
0.91787 1.10148 10.22115 2.063236 -2.491614 -2.770006
3.98534 2.09291 12.97909 1.326337 1.948431 3.158857
3.04237 3.05478 9.23656 -3.838099 -0.946950 1.395470
4.06606 4.68930 14.77887 3.066314 3.328256 -3.344679
6.49410 4.10840 12.84435 -2.866925 -0.743116 -3.224033
3.80532 4.98185 11.62759 -0.741678 -3.930513 1.405834
2.18976 0.49693 15.28639 1.358951 2.514922 1.927631
16.54098 2.37287 15.99033 0.196196 -3.983742 -0.833279
0.42294 4.96789 0.90921 3.880966 -1.197308 -0.696496
4.81895 12.47164 4.30442 -3.009231 -1.141365 2.261477
4.24727 10.17353 1.99005 3.650493 0.763828 2.686416
2.09180 10.81460 4.20763 1.894154 -0.925462 -3.828484
3.25076 5.10955 7.45257 2.532888 3.280328 0.843930
1.46411 5.48680 9.85710 3.722753 -1.055335 -0.727350
3.10082 7.78042 14.06600 4.668781 0.003954 1.162742
4.72237 10.71312 14.65619 -3.489007 -0.038851 -2.345401
5.83750 8.26709 12.69560 -3.292720 4.694625 -1.910907
3.28450 9.88980 11.90741 -1.496971 -2.130449 3.579024
2.90984 6.55077 16.79973 -0.194010 -1.672990 -3.812147
0.31331 6.41671 15.16386 -1.781773 -0.537171 4.508784
3.33893 15.05838 5.60940 3.114135 -1.123099 -2.322517
2.45009 14.64881 0.89858 -3.922364 -0.189290 1.286377
5.13903 0.53975 5.29143 -4.357526 -0.983286 1.277964
5.28007 15.28075 3.15058 -0.465735 3.826408 1.077987
2.75438 0.01373 3.15407 0.368373 -3.848906 0.296462
2.36068 12.28291 6.13293 1.999664 2.986954 2.760956
16.84026 13.64696 7.62871 1.037674 -3.310906 -1.844342
3.09610 13.45069 13.37580 2.175926 1.421992 1.659096
4.92255 16.28174 14.17555 -3.744373 1.303247 -1.782159
4.86170 14.87232 11.14277 0.972026 2.179186 1.770303
2.21435 16.42312 12.53936 1.360342 -2.319039 -2.541554
2.05681 11.95400 16.04219 2.213348 3.626457 0.393058
16.70547 14.03831 16.42639 1.602511 -3.927082 -1.227893
6.17219 16.63264 0.52025 1.170507 3.153012 1.984583
9.56312 2.59754 5.26334 -0.724239 2.923631 4.230587
7.90373 2.31346 1.09404 -5.072227 0.399072 -4.208995
10.90947 5.49868 5.57767 -3.851751 -0.996702 0.429261
11.54394 3.33366 3.09624 0.811519 3.596111 0.250347
8.43392 4.95500 3.12346 0.255168 0.145446 0.290319
8.18481 1.43580 7.69447 -3.171358 2.419358 0.058588
5.29586 2.54365 7.90925 -2.028386 -10.055282 2.966343
5.98423 16.76675 8.90912 2.378781 1.325825 2.515471
8.83061 2.87027 13.42869 4.038457 -0.032255 0.453998
7.17982 2.09337 10.55990 -1.164138 2.856897 -2.612345
10.41323 5.75052 13.71926 -2.977680 -0.753955 -1.083091
11.67216 3.31864 11.87503 -1.217025 3.759162 -0.893254
8.97358 4.70636 11.01774 -2.116734 -2.586595 2.878415
8.15653 0.52217 15.38288 0.559553 3.908834 0.873364
6.13680 4.84060 0.50577 2.489627 2.212790 1.329282
8.95582 7.96383 5.66870 3.772648 0.316614 1.387703
6.46234 7.75775 1.65123 -0.220263 1.201338 -3.383198
10.80222 10.47258 6.67169 -2.663663 1.657222 -2.172016
11.26623 9.37699 3.68861 1.124393 -1.122109 3.855918
8.47842 5.58615 7.81882 1.552981 14.321094 7.274685
5.79189 7.00628 7.72134 1.620177 -3.596296 0.056956
6.14138 4.99913 9.87141 4.243686 -0.066408 1.189606
9.69430 8.94954 14.21086 -0.928030 -1.386338 -2.565174
7.89400 7.69989 10.21421 -3.537686 -0.199634 -0.685697
10.89163 11.70097 12.64737 -2.829369 -0.302844 2.341067
10.59845 9.00887 11.05232 0.989816 3.904254 1.721572
7.91844 10.46258 11.85986 1.482377 -3.939574 -0.073819
8.62965 6.65519 16.33812 -2.953888 0.831355 -1.846001
5.69594 7.35821 15.60669 -2.104249 -3.066386 2.256299
6.71348 2.66771 5.42950 4.213326 -2.641376 -1.792725
5.95853 1.15010 3.00815 3.002135 -6.198765 -0.703723
8.21886 12.02091 7.51842 1.083259 3.288558 -0.771540
5.12434 13.11514 7.61235 1.567823 0.591548 -2.604598
9.08578 14.33264 13.26518 4.313401 1.374564 -1.148348
7.57179 14.23309 9.61360 -3.139269 1.681660 -1.728458
10.64551 0.24015 13.46000 -4.031659 0.176791 0.020758
10.75623 15.37214 10.79775 1.582598 1.732877 3.074295
7.80000 16.73182 11.66709 0.784325 -3.537684 -1.258148
9.76913 12.43299 15.46715 -2.023437 2.109938 -3.000148
14.91704 2.59257 5.48824 3.785733 0.317484 -0.259265
13.57555 3.43727 0.49509 -3.132799 -0.791949 1.858864
16.95261 5.10829 5.28602 -3.631263 -0.008749 -0.964325
0.11039 2.79400 3.14262 -0.216099 3.906435 -0.049882
14.55277 4.95780 3.27763 -0.707651 -3.991135 -1.021110
14.97001 0.54122 8.06605 -0.802697 3.734816 -1.411864
13.04218 0.66146 10.66293 0.510433 -2.357168 -2.964154
14.62250 2.52369 13.27040 2.056595 1.704021 2.926904
13.77382 3.38947 9.23317 -2.155088 -1.825084 2.386293
14.32973 5.37085 14.80822 3.274564 0.847209 -1.174245
14.17277 5.35325 11.70597 -1.143236 -4.235875 1.351715
13.59499 0.74360 15.68650 1.453242 3.896855 0.037328
10.82681 2.62570 15.86313 0.699496 -3.217538 -1.183213
12.24261 6.00412 1.66478 4.158744 -0.883216 0.496735
16.88366 8.34076 5.74039 -4.015319 0.354498 -1.707932
14.02237 8.52408 2.48311 -3.231084 -2.552229 0.590408
16.58310 11.57537 5.45159 -3.699443 -1.001172 1.457278
16.25598 9.74184 3.09311 2.539652 1.873388 3.249309
13.95892 9.60482 5.33410 1.519587 -1.426655 -3.230301
10.73189 7.61614 8.16448 -0.461679 -3.538149 -3.674924
11.62466 5.77323 9.82056 3.128001 -2.666755 -0.009359
15.02535 8.54154 15.24403 4.067241 -1.129146 -1.507604
12.60514 9.01845 8.58951 -0.818877 0.863299 3.133999
16.92408 11.19952 15.34047 -3.823590 0.304515 -2.415023
0.84583 8.80242 13.65390 -2.194908 3.268913 -1.347252
15.20826 6.41672 0.51712 -2.705215 2.500856 -2.238418
14.83944 14.33984 5.32048 3.530307 -0.576640 0.609821
13.96574 15.20148 16.92466 -1.499377 -2.731449 1.253198
16.95515 0.05606 5.49098 -3.504563 0.028482 0.083865
0.48605 14.74290 3.40695 -0.411542 4.086686 -0.513484
15.00138 16.35566 2.83798 0.295450 -3.443448 1.017124
14.04404 11.93584 7.52406 0.569606 3.661186 0.096772
11.17290 13.54820 7.62014 0.728228 -3.937340 0.245189
11.95532 11.85704 10.15272 2.129013 -1.220844 -3.106663
16.20284 13.58083 13.33017 -1.785588 2.193482 2.820649
13.63155 14.61628 9.42095 -3.522717 -1.052377 1.197208
16.26963 16.78688 14.08368 -3.384373 0.452621 -0.985311
16.34790 15.65063 11.05643 1.872074 0.673768 3.585693
13.54026 15.32288 12.63817 2.474596 0.933914 -3.204441
14.17115 12.39118 15.48205 1.829699 3.636479 -0.021041
12.02957 14.28405 14.40032 -1.316586 -3.094054 2.003848
2.78131 4.86674 2.92254 -0.247785 -2.619287 0.328457
0.65291 12.32864 1.86326 0.534593 0.633371 -0.222223
5.25595 2.11677 15.97967 0.239654 -2.284899 -0.170656
6.02115 3.95863 7.17009 -3.036610 5.003828 -0.381049
0.61125 11.31170 11.92906 4.174154 0.212306 -0.856446
4.67140 13.55944 16.06282 0.051644 0.010815 0.171673
2.13571 15.33976 9.62279 -1.462368 5.205070 1.188418
8.74926 10.79576 4.58049 0.899618 -3.751766 0.748840
8.65436 2.41394 3.14542 -0.607147 -3.112439 -0.217645
7.56228 14.93103 6.49900 1.731033 -2.218636 0.570260
11.91250 0.96145 1.27451 1.500229 -0.086784 -0.570188
12.55514 6.83216 4.65926 -8.055389 4.956426 -2.760975
13.56301 7.36735 10.09639 0.570131 -1.200353 -0.640623
13.63862 9.58145 11.43002 -3.605485 1.200859 0.648940
2.01871 3.93421 15.49208 -0.729692 1.167696 0.230368
0.80692 8.56638 10.60886 0.932247 -0.196601 1.081957
8.30349 4.36637 7.22003 3.178148 -2.685614 -1.099695
6.30887 10.13668 16.65681 -2.733284 -3.259823 -1.206129
8.18219 16.18156 2.73174 -0.203069 -1.192146 -3.282559
7.96858 16.99728 4.90861 -1.265817 2.165537 1.703695
4.06099 7.05435 9.69911 -1.921031 -0.057195 -0.256283
1.30626 3.16830 11.80086 2.121358 -1.122500 -0.622181
7.41966 6.80199 13.34916 1.806626 0.573899 1.329522
4.86897 9.23899 5.07967 -1.549424 -0.126541 1.102161
2.03227 9.36970 1.27466 -1.706814 -1.612876 0.486274
15.50761 6.31206 7.96819 0.192235 -0.604892 0.535281
1.59237 7.89377 7.66991 -0.893526 -1.238801 -0.299136
1.01811 10.76841 8.69544 -0.498693 0.816284 -0.704610
2.84611 13.68744 9.03089 2.971797 -6.650048 -2.982012
7.43326 10.75415 2.64651 -1.733373 -1.268643 -2.828491
7.04503 11.96984 0.18994 2.356118 5.032926 1.903146
9.76832 12.84069 4.73571 4.314227 5.873262 0.717133
8.09460 15.12809 16.16769 1.390044 -0.946840 0.585095
15.14167 13.10798 2.18829 0.773878 0.710897 -1.111234
5.32839 9.80796 9.85204 -0.230564 1.044782 0.652922
7.01151 12.79092 13.82008 -0.776291 -2.168421 -0.226760
12.11820 14.73132 2.60799 -0.599127 2.218003 0.762082
11.72542 1.30608 7.69602 0.758806 0.111301 -1.268954
0.10039 4.74632 13.15826 -3.070398 1.592470 1.683315
14.17932 6.67713 4.84312 12.991675 -0.767945 1.434684
15.30182 10.50463 12.58109 -0.275595 0.869335 4.650457
12.78601 8.35587 16.47386 0.849368 0.619998 -0.001392
11.62484 12.89929 0.35486 0.229434 0.168071 0.522672
3.27036 5.43875 2.15122 0.618368 0.178152 -0.691196
1.70373 12.45555 2.11193 1.551230 -0.630669 -0.250661
4.61899 2.40650 16.83760 0.049403 -0.209069 -0.117321
2.22074 5.58849 3.49742 -0.475240 0.274597 0.677677
0.26918 11.65588 1.10631 0.216080 -1.176319 -1.288778
5.57177 3.01454 15.46100 0.168199 0.322683 -0.263845
6.09485 8.98282 4.65810 0.655649 0.264008 -0.702855
2.27134 10.10346 0.18203 -0.254077 0.842743 -0.078885
15.01869 7.47260 8.52300 0.594886 -0.042725 -0.966992
2.44087 8.88371 7.40743 0.891319 -0.099203 0.061162
2.03023 10.47313 9.57362 0.126500 1.022700 -0.678564
3.98668 12.96577 9.13179 0.784536 -1.480851 -0.665171
6.92522 12.00624 2.87494 -0.396855 -0.479694 0.033580
7.27700 12.54473 1.34344 1.166207 2.647490 0.565186
8.51250 13.23450 4.53404 -0.337143 -0.030048 0.334009
6.98415 15.69341 15.68507 -0.367008 -0.778795 -0.435235
14.44077 12.31345 2.95269 -1.336113 -0.183179 0.747140
5.89281 10.04168 8.65339 0.864408 -0.142243 0.064676
6.87336 13.93019 13.15455 0.290209 0.817045 0.330480
11.94753 13.48849 3.04925 0.640542 -0.470760 -0.029279
10.64851 1.03141 8.42998 -0.030337 -0.121922 0.923747
0.33243 5.84496 12.43066 -0.547463 0.396806 -0.232148
13.54159 5.52177 5.12238 3.691222 -2.341253 1.929718
16.00614 10.26153 11.50786 0.715051 -0.658271 -0.172170
11.49908 8.10137 16.35900 -1.052860 -0.709555 0.578679
11.73690 11.56538 0.27555 0.387958 -0.335029 -0.749234
6.96708 4.06185 6.72567 -1.888143 0.362264 -0.730763
6.04084 3.79354 8.24489 0.994182 2.249172 0.765511
5.55095 3.10813 6.65633 -0.036347 2.019517 -2.425800
16.98234 11.46251 12.73710 -0.440152 1.095235 1.393826
1.39188 12.07344 11.97159 0.435952 0.304972 -0.094804
0.07356 11.42318 11.01421 -0.276249 0.425725 -0.847092
5.73929 13.51492 15.74948 -1.080891 0.287573 0.059986
4.30097 14.60178 16.03243 -0.041180 -0.298007 -0.151303
4.61147 13.20989 0.10490 -0.076588 0.079224 -0.061857
1.48140 14.59352 9.19203 -2.488874 1.255329 0.511288
2.51854 16.01271 8.83785 -0.035616 0.164845 0.085711
2.98456 14.89585 10.15497 0.077225 1.888249 1.916061
7.85524 10.28095 4.27744 -0.278410 -1.191710 1.248835
8.47907 11.46780 5.33955 -1.276195 -0.392459 1.283831
9.16693 11.39312 3.75054 -0.391296 -1.660909 -0.058378
9.56679 2.39236 3.75480 -0.074209 -0.843067 -0.990323
8.81559 1.85137 2.21272 0.710109 0.082709 0.710339
8.42290 3.46216 2.99694 0.730407 0.081571 -0.002872
6.93194 15.50549 7.13337 -1.492183 0.706373 1.486429
7.35067 14.07320 5.84413 -0.460541 -0.611430 0.080669
6.95838 15.45465 5.74280 -0.305096 0.326353 -0.402614
12.61888 1.13114 2.11703 -0.318173 -0.067882 -0.357692
10.93587 1.30169 1.51910 -1.033272 0.344028 0.392329
11.90032 16.89830 1.02271 -0.094583 -0.168304 -0.134778
13.03580 6.07828 3.97927 -3.615571 -0.093073 -2.098287
12.90576 6.75603 5.71041 -3.301353 0.686536 1.477022
11.46596 6.69162 4.67518 -0.881864 -0.566931 0.160239
14.07968 8.28130 9.96240 0.823896 0.341560 -0.666924
12.92179 7.42950 10.97509 -0.464668 -0.454775 -0.391285
14.24574 6.55703 10.21077 0.695759 -0.746486 0.339370
13.41324 10.09582 12.40924 -1.035528 -0.542941 -1.344043
13.80688 8.55884 11.62316 0.254654 -0.496116 0.986058
14.51475 9.99520 10.99749 -0.362360 0.206750 -1.764701
2.25012 4.21269 14.45865 -0.503504 -0.291527 0.372547
2.89435 3.58550 16.01578 0.151123 -0.082505 0.067330
1.26117 3.17736 15.51153 -0.923421 -0.215903 -0.178616
1.36465 7.62426 10.54732 -0.337076 -0.126559 0.257633
16.73975 8.35967 10.68891 -0.256096 -0.148204 0.024211
1.01658 9.07600 9.66014 -0.407065 -0.749647 0.515540
7.86688 5.13795 6.50863 -0.353707 -1.729256 -3.279541
7.70257 4.27003 8.14886 -0.267833 -2.753373 0.818764
9.42790 4.55249 7.40159 1.615590 -3.157391 -1.465044
5.65901 11.04272 16.41032 -0.005569 -2.383126 -0.442770
7.35601 10.34666 16.44798 0.221471 -1.650280 -0.639243
5.95857 9.31060 16.05105 -0.240355 -0.605792 -0.485713
8.72593 15.97201 1.80742 -0.048310 -0.262003 -0.443009
8.66836 0.01229 3.20885 0.289716 -0.097348 -0.922885
8.22943 15.31133 3.37298 0.466541 -0.467198 -0.196742
9.01790 16.92042 4.69885 0.644111 -0.285305 0.656294
7.41489 16.14618 4.49684 0.118628 0.617601 0.693805
7.81825 0.05674 5.97361 0.106636 0.241700 0.490618
4.82833 6.31954 9.81690 0.113254 -0.464445 0.425121
4.46003 7.89486 9.13549 -0.333043 -0.103424 0.161767
3.67424 7.34852 10.68187 0.086330 0.160623 0.001898
1.42546 2.09014 11.66615 0.350413 0.139390 -0.137637
1.60661 3.36732 12.84679 0.203459 -0.412151 -0.734523
0.27622 3.44672 11.62070 0.120301 -0.569902 -0.610674
6.56347 6.89973 14.03877 0.689200 -0.002990 -0.528454
7.43612 7.53652 12.52758 0.813915 -0.679530 0.658666
7.42607 5.85372 12.89417 0.148079 -1.351576 -0.360596
-----------------------------------------------------------------------------------
total drift: 0.036585 0.031719 -0.058402
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.2099796807 eV
energy without entropy= -1802.1644907201 energy(sigma->0) = -1802.19481669
d Force = 0.5220728E-01[ 0.522E-01, 0.523E-01] d Energy = 0.5218863E-01 0.187E-04
d Force =-0.1753431E-01[-0.177E-01,-0.174E-01] d Ewald =-0.1753462E-01 0.304E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.48E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 152 -------------------------------------------
--------------------------------------------
Iteration 152( 1) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 152( 2) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 152( 3) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 152( 4) number of electron 1312.0000254 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.6369132 -506.0664442 -542.2950051 -5.4027371 -3.9879897 37.7760697
in kB -173.3719947 -165.0332148 -176.8477027 -1.7618854 -1.3005224 12.3191456
external PRESSURE = -171.7509708 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.58 kB
total pressure = -168.17 kB
Total+kin. -169.718 -161.292 -173.503 -2.156 -0.989 12.387
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12473 1.33886 16.78554 0.175354 -0.641648 0.026482
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8.47901 11.46757 5.33937 -1.276457 -0.386294 1.290280
9.16698 11.39316 3.75062 -0.391793 -1.662270 -0.057534
9.56682 2.39218 3.75482 -0.074936 -0.844143 -0.990155
8.81566 1.85109 2.21269 0.709423 0.085582 0.712101
8.42334 3.46228 2.99728 0.727333 0.080923 -0.006141
6.93194 15.50539 7.13333 -1.493036 0.706570 1.486999
7.35068 14.07291 5.84422 -0.460088 -0.607899 0.082698
6.95830 15.45467 5.74267 -0.301947 0.323260 -0.399182
12.61909 1.13112 2.11705 -0.320905 -0.068316 -0.360523
10.93604 1.30188 1.51888 -1.037156 0.345067 0.394074
11.90032 16.89828 1.02266 -0.094709 -0.166958 -0.134180
13.03550 6.07804 3.97896 -3.613177 -0.090547 -2.090841
12.90529 6.75632 5.71067 -3.296123 0.682984 1.473085
11.46570 6.69156 4.67534 -0.883822 -0.567296 0.162391
14.07961 8.28111 9.96243 0.827190 0.347935 -0.667377
12.92162 7.42948 10.97504 -0.463705 -0.453933 -0.391486
14.24556 6.55699 10.21091 0.698318 -0.749110 0.339274
13.41293 10.09587 12.40932 -1.032627 -0.544719 -1.348950
13.80715 8.55909 11.62337 0.254601 -0.503533 0.986100
14.51450 9.99519 10.99742 -0.356960 0.210216 -1.765419
2.25000 4.21284 14.45862 -0.502561 -0.291795 0.372156
2.89423 3.58561 16.01586 0.153420 -0.083503 0.067374
1.26120 3.17739 15.51146 -0.924963 -0.217603 -0.178625
1.36473 7.62431 10.54695 -0.338110 -0.125685 0.259687
16.73970 8.35953 10.68881 -0.255406 -0.148000 0.024291
1.01663 9.07585 9.66012 -0.407531 -0.747579 0.515391
7.86662 5.13776 6.50805 -0.347086 -1.731677 -3.268540
7.70240 4.26930 8.14891 -0.260673 -2.745845 0.812914
9.42857 4.55218 7.40126 1.600989 -3.152639 -1.464159
5.65860 11.04256 16.41003 0.001026 -2.385984 -0.440151
7.35601 10.34650 16.44772 0.219354 -1.649286 -0.638744
5.95843 9.31038 16.05130 -0.240062 -0.605505 -0.485334
8.72600 15.97206 1.80741 -0.049311 -0.262186 -0.442245
8.66858 0.01218 3.20867 0.290243 -0.094267 -0.919413
8.22941 15.31138 3.37288 0.466720 -0.468007 -0.195853
9.01784 16.92035 4.69913 0.646209 -0.286109 0.654452
7.41472 16.14620 4.49685 0.119511 0.617691 0.693713
7.81812 0.05673 5.97360 0.106029 0.241613 0.493127
4.82831 6.31961 9.81695 0.116034 -0.467526 0.425485
4.45998 7.89465 9.13525 -0.332703 -0.102150 0.162964
3.67415 7.34841 10.68193 0.087188 0.161369 0.000764
1.42543 2.09012 11.66631 0.350338 0.140502 -0.139053
1.60702 3.36705 12.84677 0.200872 -0.410128 -0.735977
0.27640 3.44683 11.62063 0.119054 -0.569475 -0.609778
6.56352 6.89976 14.03901 0.689403 -0.002183 -0.531038
7.43655 7.53618 12.52730 0.811293 -0.678700 0.660371
7.42600 5.85383 12.89427 0.147867 -1.359104 -0.362786
-----------------------------------------------------------------------------------
total drift: 0.040536 0.032961 -0.059654
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.2624986760 eV
energy without entropy= -1802.2177058628 energy(sigma->0) = -1802.24756774
d Force = 0.5251084E-01[ 0.525E-01, 0.526E-01] d Energy = 0.5251900E-01-0.816E-05
d Force =-0.1716237E-01[-0.173E-01,-0.170E-01] d Ewald =-0.1716170E-01-0.667E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.48E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 153 -------------------------------------------
--------------------------------------------
Iteration 153( 1) number of electron 1312.0000255 magnetization
--------------------------------------------
Iteration 153( 2) number of electron 1312.0000255 magnetization
--------------------------------------------
Iteration 153( 3) number of electron 1312.0000255 magnetization
--------------------------------------------
Iteration 153( 4) number of electron 1312.0000255 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.7026247 -506.1329135 -542.3634158 -5.4044708 -4.0016410 37.7400807
in kB -173.3934239 -165.0548911 -176.8700121 -1.7624508 -1.3049743 12.3074093
external PRESSURE = -171.7727757 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.59 kB
total pressure = -168.18 kB
Total+kin. -169.728 -161.298 -173.517 -2.160 -0.992 12.377
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12475 1.33879 16.78555 0.175122 -0.640872 0.026300
4.13608 1.63309 6.54927 -2.168802 -0.892954 -1.397030
1.37768 3.74669 1.97386 -1.178266 -0.290795 -0.698558
4.15774 4.05792 4.13530 0.904616 0.477877 1.284852
1.77545 1.76803 8.61848 -0.025327 0.947128 0.073560
4.08830 1.03141 14.66391 -0.938950 -0.751371 -1.341762
2.40380 4.12862 10.64653 0.768478 0.945410 -1.635835
4.57658 3.98478 13.03183 0.293702 -0.063627 -0.417312
1.39679 5.47939 16.38793 -1.165185 1.088803 0.700669
4.99690 5.44438 6.84270 -2.501766 1.446006 -1.088897
0.97868 10.59871 2.66090 -0.649435 -0.122394 2.243207
3.99528 10.73431 3.83870 -1.162818 1.014355 -1.808335
2.63188 6.34895 8.69367 0.754701 -2.401589 -0.129199
3.99906 6.59723 15.27473 -0.767328 0.326559 0.507316
1.39721 9.61819 12.04375 1.178129 -0.661959 1.741836
4.21326 9.19255 13.34090 -0.235760 0.336341 -0.638251
1.24182 13.26311 0.27346 -0.180940 1.177344 -0.986610
4.01044 13.25852 5.88209 -1.379822 -0.483899 -0.216730
1.52546 15.85449 2.12502 -0.313388 0.221273 -0.106164
4.10117 16.17336 4.30048 -0.320484 0.065033 -0.387113
1.48892 12.63324 7.77417 -0.661109 -0.290142 -3.260015
3.63320 12.44775 15.00145 -1.566351 -0.832257 -1.387516
1.20613 16.34059 10.87235 -2.767334 2.477953 2.559170
3.83346 15.29704 12.83457 -0.657388 -0.123101 0.252748
6.87666 1.21272 16.74747 0.856757 -0.857543 0.188451
8.16567 2.78535 6.40551 1.747741 -4.877078 -1.491331
7.01200 3.81125 2.00338 -0.657365 0.336228 -1.027056
10.05697 4.15639 4.24681 0.583917 -0.110827 -0.409677
6.64818 1.48699 8.77502 0.970428 -1.175554 1.319292
9.64221 1.56071 14.56452 0.076919 0.115435 -0.386464
7.18967 3.98522 11.03452 0.120931 -0.627803 0.462237
9.97871 4.17269 12.52843 0.298587 0.343216 0.188176
6.73060 6.66279 0.02254 0.719947 -0.259490 0.597886
9.77644 6.67524 6.79548 1.841422 2.865571 -0.234676
6.05781 9.64945 1.45704 -2.191311 -1.567878 0.367632
10.02153 9.58423 5.20930 1.001281 -0.446456 0.507334
7.09503 6.38566 8.92810 -1.865673 1.560071 1.381783
8.98793 7.03064 14.35704 2.027251 -0.054041 0.729423
6.78106 9.00708 11.19263 2.163375 0.111262 0.611199
9.74089 9.99967 12.45444 0.139788 -0.294061 -0.548947
8.04843 13.04880 15.66888 2.401348 0.991919 -0.803751
10.01606 12.21624 6.76601 0.452913 -0.229684 2.851701
6.37791 16.55787 2.34530 -1.569661 0.391351 -1.309642
7.28125 1.58628 4.11707 -1.975014 -0.006828 0.048282
7.09466 13.61281 7.76564 0.346454 -1.823104 1.841011
10.46532 13.17232 13.93853 0.116861 -0.224664 0.250457
6.57892 15.69537 10.38920 0.721530 -0.889630 -0.488468
9.59324 15.91985 12.30703 0.421024 -0.350846 0.011704
12.48511 1.94913 16.78146 0.832009 1.008170 -1.358246
16.02563 1.43777 6.61660 0.297365 -0.092006 0.292601
12.97199 4.36952 2.17145 -0.668093 -0.471283 -1.632029
15.86341 3.83958 4.27380 1.269113 -0.262347 0.301511
13.43909 1.47115 8.94984 1.378641 0.181107 2.362414
15.24569 1.38157 14.76002 -0.697479 -0.544814 0.055963
12.79684 4.42444 10.67406 -0.645443 0.440080 -0.253911
14.98612 4.45716 13.25793 -2.377087 0.697232 0.215965
13.59052 7.26209 1.11587 0.659510 -0.903751 1.187130
15.95629 6.65016 5.90788 4.214648 0.592090 0.222544
12.95648 8.57926 4.05937 0.089777 4.175603 -2.347903
15.87544 9.80210 4.92863 0.614005 -0.323720 -0.967971
12.46888 7.05533 8.59743 -4.020350 2.335213 2.440234
15.51180 6.68323 15.65224 -0.393929 -0.349435 0.192542
12.18850 9.87552 10.26975 -2.332066 0.348273 -2.884982
16.31431 9.70901 14.26978 2.202692 -1.317683 2.299576
13.00945 13.74204 15.99112 1.305222 0.147824 -1.228141
15.55939 12.86991 6.47620 0.201059 0.635370 -0.054818
14.10157 14.92477 1.84118 0.271074 0.838998 -0.603842
16.05260 15.64025 4.31697 0.034744 -0.266225 -1.105825
12.71264 12.95840 8.67383 -0.702718 0.016650 0.382655
15.96023 12.85830 15.13195 0.243009 -0.360440 0.253106
12.74320 15.72375 10.85412 0.376811 0.539347 0.248345
15.55655 15.38919 12.82183 0.338772 -0.070754 -1.005826
0.33760 16.97282 1.02546 3.878410 0.434478 -0.153724
3.19537 3.00130 5.51167 3.785946 -1.119413 -0.589838
2.26086 2.50837 0.79628 -4.038856 -0.389646 0.843304
4.97378 5.57685 4.98584 -1.469033 -2.678221 1.965188
5.56182 2.98446 3.19602 -1.211899 7.076366 -0.483766
2.81784 0.57710 7.54372 0.201335 4.129702 0.338775
0.40379 2.59679 7.47667 0.050310 -3.886368 0.556627
0.91780 1.10141 10.22113 2.063900 -2.490907 -2.769202
3.98535 2.09291 12.97915 1.325605 1.948389 3.158771
3.04233 3.05475 9.23662 -3.837863 -0.947097 1.394786
4.06608 4.68953 14.77885 3.065099 3.327612 -3.343595
6.49399 4.10839 12.84430 -2.866337 -0.743088 -3.223952
3.80522 4.98185 11.62767 -0.740900 -3.931048 1.405658
2.18982 0.49690 15.28634 1.359293 2.514777 1.927766
16.54114 2.37283 15.99025 0.195983 -3.984330 -0.832645
0.42304 4.96789 0.90923 3.880153 -1.197331 -0.695634
4.81890 12.47173 4.30453 -3.008750 -1.141346 2.261421
4.24719 10.17364 1.99016 3.650852 0.763784 2.686769
2.09183 10.81462 4.20755 1.894889 -0.925511 -3.827290
3.25074 5.10963 7.45255 2.533659 3.279607 0.843374
1.46416 5.48683 9.85715 3.722216 -1.056252 -0.727202
3.10092 7.78047 14.06597 4.668820 0.004005 1.163574
4.72238 10.71324 14.65627 -3.489554 -0.037818 -2.344966
5.83738 8.26729 12.69544 -3.288379 4.690486 -1.908405
3.28450 9.88982 11.90742 -1.497354 -2.131213 3.579368
2.90981 6.55065 16.79959 -0.193771 -1.671778 -3.810333
0.31334 6.41669 15.16406 -1.781956 -0.536929 4.507841
3.33903 15.05848 5.60937 3.113942 -1.122996 -2.323400
2.45013 14.64865 0.89861 -3.922725 -0.187770 1.286131
5.13892 0.53990 5.29143 -4.357713 -0.983038 1.278352
5.28011 15.28084 3.15050 -0.465956 3.825594 1.078050
2.75443 0.01358 3.15389 0.368268 -3.848054 0.297278
2.36063 12.28296 6.13299 2.000761 2.986611 2.759317
16.84022 13.64685 7.62870 1.036874 -3.310850 -1.844940
3.09609 13.45077 13.37581 2.175879 1.422969 1.658862
4.92256 16.28189 14.17545 -3.745798 1.302855 -1.781706
4.86176 14.87233 11.14290 0.971725 2.179968 1.769933
2.21433 16.42307 12.53926 1.360978 -2.318726 -2.540048
2.05686 11.95400 16.04224 2.213112 3.626079 0.393281
16.70557 14.03822 16.42639 1.603401 -3.926194 -1.228085
6.17223 16.63276 0.52016 1.169830 3.152718 1.985217
9.56301 2.59755 5.26353 -0.724074 2.923168 4.225308
7.90368 2.31351 1.09388 -5.071594 0.399210 -4.206790
10.90941 5.49867 5.57756 -3.851776 -0.996694 0.429809
11.54392 3.33369 3.09621 0.811532 3.595991 0.249772
8.43395 4.95500 3.12353 0.255716 0.143425 0.290742
8.18483 1.43591 7.69462 -3.171833 2.418774 0.057455
5.29588 2.54344 7.90931 -2.022261 -10.051537 2.961294
5.98432 16.76701 8.90906 2.378426 1.323551 2.516633
8.83059 2.87033 13.42878 4.038760 -0.032574 0.453768
7.17978 2.09341 10.55990 -1.164704 2.856520 -2.612872
10.41322 5.75056 13.71925 -2.977053 -0.754947 -1.083493
11.67221 3.31870 11.87503 -1.217335 3.759237 -0.892823
8.97355 4.70627 11.01770 -2.116433 -2.586003 2.878930
8.15661 0.52227 15.38289 0.559660 3.908671 0.872836
6.13684 4.84058 0.50581 2.489440 2.213184 1.328803
8.95573 7.96375 5.66872 3.773272 0.316802 1.388583
6.46237 7.75782 1.65120 -0.220965 1.200375 -3.382389
10.80218 10.47262 6.67157 -2.662990 1.656522 -2.169802
11.26621 9.37698 3.68851 1.123890 -1.121737 3.858440
8.47826 5.58629 7.81896 1.542256 14.280388 7.256771
5.79187 7.00616 7.72138 1.621353 -3.594925 0.057764
6.14128 4.99916 9.87150 4.245162 -0.065783 1.188875
9.69428 8.94946 14.21094 -0.928418 -1.387345 -2.565703
7.89397 7.69993 10.21425 -3.536987 -0.201081 -0.686670
10.89171 11.70097 12.64741 -2.829373 -0.303268 2.339178
10.59842 9.00894 11.05228 0.990023 3.903714 1.721220
7.91842 10.46249 11.85973 1.482698 -3.939715 -0.073908
8.62972 6.65514 16.33802 -2.954299 0.831228 -1.845990
5.69593 7.35813 15.60663 -2.104322 -3.065851 2.257109
6.71361 2.66772 5.42954 4.211338 -2.642260 -1.794974
5.95867 1.14987 3.00802 3.000413 -6.191616 -0.701826
8.21897 12.02077 7.51831 1.083736 3.288574 -0.770034
5.12431 13.11515 7.61230 1.568808 0.590856 -2.604605
9.08583 14.33283 13.26518 4.311768 1.375211 -1.149781
7.57178 14.23304 9.61377 -3.139129 1.682419 -1.729109
10.64547 0.24020 13.45992 -4.031962 0.177086 0.020870
10.75626 15.37204 10.79796 1.582477 1.733144 3.072777
7.79997 16.73173 11.66708 0.783943 -3.537209 -1.258987
9.76900 12.43309 15.46701 -2.023854 2.109343 -2.999517
14.91720 2.59250 5.48821 3.785515 0.318589 -0.259127
13.57548 3.43715 0.49502 -3.132186 -0.790344 1.858757
16.95257 5.10822 5.28606 -3.631582 -0.007382 -0.964652
0.11056 2.79393 3.14277 -0.216274 3.906895 -0.051758
14.55276 4.95760 3.27758 -0.707243 -3.990454 -1.020002
14.96999 0.54115 8.06594 -0.802216 3.735364 -1.410952
13.04216 0.66139 10.66285 0.510697 -2.357561 -2.963369
14.62256 2.52375 13.27063 2.056161 1.703375 2.925882
13.77366 3.38952 9.23304 -2.153753 -1.824622 2.387026
14.32986 5.37084 14.80829 3.273790 0.847000 -1.175076
14.17282 5.35328 11.70595 -1.143669 -4.236417 1.352472
13.59484 0.74380 15.68650 1.454642 3.896149 0.036287
10.82685 2.62564 15.86323 0.699042 -3.216450 -1.184045
12.24261 6.00416 1.66486 4.158835 -0.884696 0.496361
16.88357 8.34066 5.74039 -4.014404 0.354733 -1.707891
14.02225 8.52425 2.48318 -3.229077 -2.553338 0.590474
16.58296 11.57551 5.45159 -3.698640 -1.002815 1.457947
16.25593 9.74188 3.09323 2.540342 1.872180 3.249640
13.95898 9.60469 5.33411 1.519572 -1.426718 -3.229458
10.73181 7.61608 8.16448 -0.462332 -3.537250 -3.674637
11.62470 5.77310 9.82056 3.127797 -2.666192 -0.008557
15.02548 8.54157 15.24404 4.067365 -1.130091 -1.507859
12.60514 9.01846 8.58950 -0.818681 0.862499 3.134136
16.92398 11.19955 15.34048 -3.822195 0.303650 -2.415840
0.84586 8.80243 13.65384 -2.195150 3.268687 -1.346920
15.20813 6.41676 0.51700 -2.703147 2.500236 -2.236709
14.83948 14.33977 5.32048 3.531039 -0.577258 0.611126
13.96569 15.20142 16.92489 -1.496267 -2.728887 1.249970
16.95510 0.05609 5.49098 -3.503031 0.028813 0.084622
0.48603 14.74306 3.40702 -0.409374 4.085606 -0.514032
15.00145 16.35549 2.83792 0.298172 -3.441123 1.018277
14.04394 11.93597 7.52410 0.568897 3.660084 0.097816
11.17290 13.54813 7.62009 0.727176 -3.937959 0.246551
11.95550 11.85710 10.15280 2.128290 -1.220707 -3.107518
16.20284 13.58094 13.33026 -1.785503 2.194019 2.818813
13.63140 14.61625 9.42088 -3.522832 -1.052927 1.197720
16.26950 16.78693 14.08354 -3.384046 0.453028 -0.984636
16.34786 15.65078 11.05643 1.871989 0.673028 3.586512
13.54027 15.32301 12.63804 2.474147 0.933110 -3.204377
14.17114 12.39123 15.48208 1.832771 3.635308 -0.023634
12.02950 14.28402 14.40033 -1.317212 -3.092458 1.999266
2.78143 4.86666 2.92259 -0.250436 -2.617785 0.325812
0.65314 12.32870 1.86326 0.535383 0.627763 -0.225804
5.25598 2.11667 15.97969 0.234323 -2.282960 -0.165226
6.02118 3.95898 7.16997 -3.048881 4.991093 -0.378108
0.61142 11.31174 11.92906 4.187882 0.210971 -0.868199
4.67130 13.55941 16.06264 0.056889 0.018699 0.177710
2.13566 15.33994 9.62284 -1.449583 5.198095 1.185173
8.74935 10.79557 4.58059 0.902354 -3.757909 0.735732
8.65443 2.41378 3.14528 -0.602955 -3.111915 -0.216921
7.56232 14.93092 6.49896 1.726246 -2.220781 0.558503
11.91259 0.96146 1.27448 1.512442 -0.089001 -0.570332
12.55481 6.83208 4.65914 -8.025454 4.942527 -2.750775
13.56304 7.36730 10.09650 0.553998 -1.205798 -0.639758
13.63856 9.58140 11.42997 -3.616363 1.213258 0.659850
2.01869 3.93417 15.49193 -0.731563 1.174401 0.231861
0.80682 8.56639 10.60894 0.933475 -0.201606 1.076577
8.30363 4.36631 7.22004 3.185941 -2.659636 -1.091489
6.30890 10.13651 16.65678 -2.740042 -3.250453 -1.206638
8.18218 16.18169 2.73171 -0.204469 -1.196757 -3.287857
7.96856 16.99707 4.90878 -1.273069 2.169974 1.696480
4.06106 7.05427 9.69922 -1.928690 -0.052617 -0.257473
1.30646 3.16839 11.80073 2.123915 -1.127140 -0.614005
7.41955 6.80187 13.34922 1.807352 0.589477 1.333291
4.86909 9.23900 5.07956 -1.553936 -0.125521 1.104346
2.03234 9.36964 1.27481 -1.707257 -1.610415 0.483775
15.50756 6.31199 7.96822 0.189202 -0.595717 0.538436
1.59236 7.89377 7.66989 -0.893194 -1.238894 -0.298886
1.01806 10.76838 8.69538 -0.490533 0.815603 -0.698284
2.84624 13.68739 9.03083 2.972394 -6.638772 -2.973795
7.43327 10.75420 2.64651 -1.737497 -1.259989 -2.823960
7.04505 11.96991 0.18990 2.351277 5.024065 1.897699
9.76837 12.84071 4.73577 4.313838 5.871242 0.719302
8.09458 15.12816 16.16770 1.388871 -0.947437 0.584307
15.14163 13.10798 2.18812 0.781485 0.714800 -1.116719
5.32828 9.80793 9.85209 -0.228457 1.044508 0.649821
7.01160 12.79087 13.82015 -0.775754 -2.171900 -0.225863
12.11815 14.73136 2.60792 -0.596708 2.220777 0.761624
11.72542 1.30619 7.69599 0.758406 0.112221 -1.268080
0.10036 4.74643 13.15831 -3.067812 1.590037 1.680585
14.17947 6.67709 4.84316 12.957803 -0.773175 1.430646
15.30193 10.50464 12.58114 -0.282360 0.871857 4.655727
12.78604 8.35579 16.47388 0.854834 0.620470 -0.000562
11.62493 12.89933 0.35484 0.230170 0.166977 0.520869
3.26987 5.43910 2.15117 0.619605 0.176940 -0.690649
1.70420 12.45540 2.11165 1.548724 -0.631940 -0.251316
4.61899 2.40624 16.83796 0.053410 -0.210087 -0.123829
2.22058 5.58831 3.49732 -0.475668 0.274502 0.679323
0.27022 11.65527 1.10617 0.218717 -1.172179 -1.285706
5.57161 3.01446 15.46091 0.167970 0.322865 -0.262843
6.09469 8.98285 4.65776 0.660526 0.262872 -0.704732
2.27090 10.10382 0.18226 -0.253994 0.840566 -0.077732
15.01885 7.47311 8.52314 0.597970 -0.051657 -0.970720
2.44101 8.88358 7.40752 0.891300 -0.098503 0.061033
2.03090 10.47351 9.57352 0.118323 1.022738 -0.683927
3.98701 12.96519 9.13136 0.777093 -1.474866 -0.664890
6.92510 12.00672 2.87473 -0.393263 -0.487593 0.031611
7.27705 12.54515 1.34306 1.166155 2.647738 0.568021
8.51258 13.23441 4.53400 -0.338551 -0.029845 0.334214
6.98386 15.69282 15.68498 -0.366722 -0.777526 -0.434798
14.44108 12.31345 2.95235 -1.340749 -0.188283 0.752434
5.89272 10.04173 8.65331 0.862843 -0.142797 0.067637
6.87267 13.92977 13.15437 0.289820 0.820454 0.329153
11.94768 13.48853 3.04909 0.640251 -0.472402 -0.029438
10.64862 1.03076 8.42986 -0.030069 -0.122255 0.923752
0.33177 5.84514 12.43059 -0.546964 0.396136 -0.231872
13.54237 5.52138 5.12307 3.684069 -2.325980 1.923157
16.00624 10.26164 11.50832 0.719580 -0.660747 -0.181354
11.49942 8.10078 16.35877 -1.057549 -0.710904 0.578018
11.73741 11.56542 0.27521 0.387343 -0.333844 -0.749482
6.96655 4.06173 6.72507 -1.874838 0.366005 -0.731605
6.04028 3.79430 8.24490 0.992154 2.243768 0.760114
5.55099 3.10875 6.65555 -0.037831 2.021814 -2.414359
16.98346 11.46301 12.73707 -0.455509 1.096887 1.411817
1.39221 12.07341 11.97136 0.436268 0.302947 -0.095881
0.07350 11.42361 11.01458 -0.279073 0.425624 -0.851922
5.73948 13.51509 15.74949 -1.087397 0.288136 0.060745
4.30064 14.60196 16.03294 -0.038341 -0.305318 -0.152390
4.61151 13.20957 0.10475 -0.076489 0.079965 -0.064717
1.48113 14.59394 9.19204 -2.485423 1.251518 0.509545
2.51875 16.01318 8.83800 -0.038293 0.160333 0.089016
2.98464 14.89682 10.15588 0.072256 1.881977 1.905328
7.85519 10.28096 4.27804 -0.279065 -1.193449 1.244492
8.47895 11.46734 5.33919 -1.277536 -0.379413 1.297308
9.16702 11.39319 3.75071 -0.392339 -1.663558 -0.057265
9.56684 2.39200 3.75485 -0.075503 -0.845274 -0.989836
8.81573 1.85081 2.21266 0.708716 0.088234 0.713548
8.42377 3.46240 2.99762 0.724220 0.080186 -0.009515
6.93194 15.50529 7.13328 -1.494039 0.707165 1.487930
7.35069 14.07262 5.84431 -0.459682 -0.604796 0.084359
6.95821 15.45468 5.74255 -0.299301 0.320185 -0.395992
12.61929 1.13110 2.11707 -0.323822 -0.068763 -0.363290
10.93621 1.30207 1.51867 -1.040790 0.345954 0.395841
11.90032 16.89825 1.02260 -0.095053 -0.165395 -0.133648
13.03521 6.07781 3.97865 -3.610690 -0.084781 -2.081457
12.90481 6.75662 5.71093 -3.294652 0.682500 1.461053
11.46543 6.69151 4.67550 -0.878470 -0.565448 0.158432
14.07955 8.28091 9.96245 0.830526 0.354027 -0.667537
12.92145 7.42946 10.97498 -0.462665 -0.453026 -0.391690
14.24538 6.55695 10.21105 0.700748 -0.751538 0.339231
13.41262 10.09593 12.40940 -1.029991 -0.545488 -1.351608
13.80742 8.55934 11.62357 0.254667 -0.511390 0.986277
14.51425 9.99519 10.99736 -0.350755 0.213800 -1.766884
2.24988 4.21299 14.45859 -0.501624 -0.292056 0.371786
2.89411 3.58572 16.01594 0.155706 -0.084530 0.067399
1.26123 3.17743 15.51140 -0.926454 -0.219232 -0.178634
1.36482 7.62436 10.54658 -0.339204 -0.124756 0.261759
16.73966 8.35939 10.68870 -0.254574 -0.147779 0.024395
1.01669 9.07571 9.66010 -0.408043 -0.745544 0.515334
7.86635 5.13757 6.50747 -0.340706 -1.733782 -3.257728
7.70224 4.26857 8.14896 -0.253559 -2.738353 0.807231
9.42924 4.55187 7.40092 1.586325 -3.147907 -1.463149
5.65818 11.04240 16.40975 0.006826 -2.388433 -0.437252
7.35601 10.34633 16.44746 0.218471 -1.647960 -0.638090
5.95828 9.31016 16.05155 -0.239399 -0.605315 -0.485849
8.72606 15.97212 1.80740 -0.050171 -0.262451 -0.441985
8.66879 0.01207 3.20849 0.290921 -0.090905 -0.915827
8.22940 15.31142 3.37277 0.466814 -0.469010 -0.194858
9.01779 16.92027 4.69940 0.648931 -0.286848 0.652521
7.41456 16.14622 4.49685 0.120194 0.617501 0.693477
7.81800 0.05673 5.97358 0.105362 0.241526 0.495926
4.82829 6.31968 9.81700 0.118835 -0.470615 0.425860
4.45993 7.89444 9.13502 -0.332385 -0.100920 0.164164
3.67406 7.34830 10.68198 0.088053 0.162105 -0.000359
1.42540 2.09009 11.66647 0.349666 0.140746 -0.140436
1.60743 3.36677 12.84674 0.198823 -0.408091 -0.736611
0.27658 3.44693 11.62057 0.116161 -0.568658 -0.609277
6.56358 6.89979 14.03924 0.689551 -0.001362 -0.533519
7.43698 7.53584 12.52701 0.808625 -0.677834 0.661958
7.42592 5.85393 12.89436 0.147653 -1.366622 -0.364990
-----------------------------------------------------------------------------------
total drift: 0.038600 0.036151 -0.061696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.3153104608 eV
energy without entropy= -1802.2705550382 energy(sigma->0) = -1802.30039199
d Force = 0.5281153E-01[ 0.528E-01, 0.529E-01] d Energy = 0.5281178E-01-0.250E-06
d Force =-0.1679830E-01[-0.169E-01,-0.167E-01] d Ewald =-0.1679826E-01-0.350E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.48E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 154 -------------------------------------------
--------------------------------------------
Iteration 154( 1) number of electron 1312.0000256 magnetization
--------------------------------------------
Iteration 154( 2) number of electron 1312.0000256 magnetization
--------------------------------------------
Iteration 154( 3) number of electron 1312.0000256 magnetization
--------------------------------------------
Iteration 154( 4) number of electron 1312.0000256 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.7454779 -506.1839785 -542.4068062 -5.3923405 -4.0152674 37.7203471
in kB -173.4073987 -165.0715439 -176.8841621 -1.7584950 -1.3094179 12.3009740
external PRESSURE = -171.7877016 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.60 kB
total pressure = -168.18 kB
Total+kin. -169.731 -161.299 -173.523 -2.159 -0.994 12.372
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12476 1.33873 16.78557 0.175104 -0.639593 0.025805
4.13604 1.63308 6.54929 -2.166200 -0.891951 -1.395454
1.37764 3.74667 1.97386 -1.177852 -0.290977 -0.698259
4.15773 4.05792 4.13527 0.905974 0.477238 1.285070
1.77545 1.76804 8.61853 -0.025746 0.946455 0.073682
4.08825 1.03140 14.66392 -0.938550 -0.751442 -1.341220
2.40380 4.12857 10.64652 0.769453 0.946099 -1.636839
4.57652 3.98480 13.03178 0.294316 -0.063612 -0.416692
1.39680 5.47938 16.38797 -1.165887 1.088422 0.699269
4.99692 5.44435 6.84266 -2.502658 1.448033 -1.089267
0.97866 10.59873 2.66090 -0.648884 -0.122726 2.244506
3.99530 10.73433 3.83871 -1.163038 1.014575 -1.808969
2.63190 6.34899 8.69368 0.754564 -2.403153 -0.129217
3.99907 6.59725 15.27472 -0.767233 0.325372 0.506983
1.39716 9.61816 12.04371 1.179039 -0.661105 1.742417
4.21327 9.19251 13.34093 -0.236229 0.336516 -0.639791
1.24179 13.26310 0.27344 -0.179720 1.177314 -0.986255
4.01048 13.25851 5.88206 -1.380053 -0.483826 -0.216535
1.52543 15.85448 2.12500 -0.311772 0.222030 -0.106443
4.10109 16.17334 4.30047 -0.319746 0.065019 -0.387126
1.48894 12.63324 7.77412 -0.661052 -0.289384 -3.258787
3.63325 12.44778 15.00145 -1.567341 -0.832939 -1.388683
1.20615 16.34059 10.87235 -2.768312 2.478575 2.558783
3.83340 15.29710 12.83460 -0.657030 -0.123094 0.252434
6.87660 1.21273 16.74748 0.857381 -0.857489 0.188292
8.16567 2.78532 6.40547 1.748873 -4.875956 -1.488506
7.01201 3.81122 2.00335 -0.655573 0.335822 -1.026209
10.05693 4.15640 4.24679 0.584070 -0.110317 -0.409318
6.64813 1.48697 8.77507 0.969733 -1.173748 1.317039
9.64218 1.56074 14.56451 0.076085 0.114771 -0.386547
7.18966 3.98522 11.03453 0.120945 -0.628445 0.462135
9.97875 4.17269 12.52842 0.298624 0.343608 0.188338
6.73060 6.66280 0.02254 0.720842 -0.259273 0.598413
9.77644 6.67528 6.79548 1.838021 2.863387 -0.234421
6.05779 9.64944 1.45707 -2.189707 -1.567181 0.367109
10.02152 9.58423 5.20935 1.002502 -0.446564 0.506434
7.09503 6.38567 8.92817 -1.864305 1.557476 1.378966
8.98789 7.03062 14.35707 2.027560 -0.055085 0.730722
6.78107 9.00707 11.19262 2.162494 0.111305 0.611922
9.74092 9.99963 12.45439 0.138917 -0.295519 -0.548737
8.04843 13.04879 15.66893 2.399352 0.993224 -0.803125
10.01606 12.21625 6.76610 0.452445 -0.230502 2.849744
6.37789 16.55787 2.34530 -1.569361 0.391470 -1.309854
7.28126 1.58630 4.11708 -1.974217 -0.008760 0.047719
7.09464 13.61274 7.76566 0.346791 -1.822597 1.840410
10.46535 13.17236 13.93847 0.113577 -0.225447 0.248966
6.57896 15.69541 10.38919 0.721998 -0.889891 -0.488078
9.59321 15.91982 12.30705 0.421704 -0.349454 0.010413
12.48511 1.94913 16.78143 0.833112 1.009947 -1.359923
16.02566 1.43775 6.61658 0.296788 -0.091509 0.293870
12.97196 4.36950 2.17142 -0.668328 -0.469534 -1.631659
15.86340 3.83958 4.27382 1.268953 -0.262437 0.300782
13.43912 1.47113 8.94981 1.378122 0.180979 2.362644
15.24569 1.38156 14.75998 -0.696810 -0.543349 0.055459
12.79683 4.42449 10.67405 -0.645611 0.439173 -0.254349
14.98610 4.45714 13.25794 -2.375028 0.697805 0.216970
13.59058 7.26212 1.11590 0.658752 -0.903913 1.187098
15.95632 6.65021 5.90791 4.214952 0.593063 0.224150
12.95650 8.57930 4.05944 0.086948 4.174802 -2.349958
15.87549 9.80205 4.92864 0.612587 -0.323648 -0.968116
12.46881 7.05537 8.59742 -4.020299 2.336459 2.443856
15.51182 6.68324 15.65221 -0.394160 -0.349537 0.193542
12.18849 9.87554 10.26973 -2.330146 0.347073 -2.885582
16.31436 9.70900 14.26975 2.201287 -1.317517 2.297356
13.00946 13.74202 15.99110 1.306283 0.148205 -1.231033
15.55940 12.86988 6.47619 0.201846 0.634174 -0.052491
14.10161 14.92476 1.84115 0.274191 0.840234 -0.604005
16.05262 15.64024 4.31701 0.037700 -0.266732 -1.103397
12.71260 12.95841 8.67386 -0.702061 0.017129 0.382503
15.96020 12.85828 15.13194 0.247486 -0.360856 0.251795
12.74322 15.72374 10.85411 0.376616 0.539652 0.247823
15.55655 15.38919 12.82184 0.338598 -0.069270 -1.007340
0.33761 16.97283 1.02550 3.878075 0.433650 -0.153619
3.19542 3.00135 5.51170 3.785469 -1.119652 -0.589889
2.26078 2.50836 0.79623 -4.038271 -0.390010 0.843314
4.97377 5.57676 4.98586 -1.469529 -2.677502 1.964201
5.56175 2.98453 3.19606 -1.212239 7.074428 -0.482988
2.81785 0.57713 7.54371 0.201520 4.129590 0.338622
0.40379 2.59671 7.47674 0.050401 -3.886074 0.556161
0.91776 1.10138 10.22112 2.063932 -2.490319 -2.768975
3.98536 2.09291 12.97918 1.325173 1.948551 3.158224
3.04231 3.05473 9.23665 -3.837631 -0.946893 1.394450
4.06609 4.68964 14.77883 3.064399 3.327375 -3.343258
6.49393 4.10839 12.84427 -2.866221 -0.742958 -3.223994
3.80516 4.98185 11.62772 -0.740520 -3.930976 1.405300
2.18985 0.49688 15.28632 1.359294 2.514415 1.927521
16.54122 2.37280 15.99021 0.195563 -3.984553 -0.832333
0.42309 4.96790 0.90924 3.879722 -1.197250 -0.695071
4.81888 12.47177 4.30458 -3.008740 -1.141376 2.261550
4.24716 10.17369 1.99021 3.650545 0.763647 2.686818
2.09185 10.81463 4.20751 1.894548 -0.925403 -3.826478
3.25072 5.10968 7.45254 2.533805 3.279531 0.843301
1.46418 5.48684 9.85717 3.722291 -1.056476 -0.727290
3.10097 7.78050 14.06595 4.668803 0.004234 1.163535
4.72239 10.71330 14.65631 -3.489757 -0.037263 -2.344988
5.83732 8.26739 12.69536 -3.286133 4.688755 -1.907565
3.28450 9.88984 11.90743 -1.497155 -2.131502 3.579367
2.90980 6.55059 16.79952 -0.193358 -1.671006 -3.809558
0.31335 6.41669 15.16415 -1.781724 -0.536562 4.508059
3.33909 15.05853 5.60935 3.112950 -1.122852 -2.323270
2.45014 14.64858 0.89862 -3.923449 -0.187437 1.285825
5.13886 0.53998 5.29143 -4.357395 -0.982660 1.278675
5.28013 15.28088 3.15046 -0.465593 3.824984 1.077832
2.75446 0.01351 3.15381 0.367284 -3.847793 0.297509
2.36060 12.28298 6.13302 2.000890 2.986037 2.758712
16.84020 13.64679 7.62869 1.036117 -3.310190 -1.845726
3.09609 13.45081 13.37581 2.175831 1.422959 1.658605
4.92257 16.28196 14.17540 -3.746113 1.302317 -1.781618
4.86179 14.87234 11.14297 0.970909 2.179869 1.769451
2.21433 16.42304 12.53920 1.361210 -2.318547 -2.539585
2.05689 11.95400 16.04227 2.212502 3.626129 0.393420
16.70562 14.03818 16.42639 1.601469 -3.926137 -1.228348
6.17225 16.63283 0.52012 1.169772 3.152071 1.985390
9.56296 2.59756 5.26363 -0.723744 2.922554 4.222952
7.90366 2.31354 1.09380 -5.071279 0.399149 -4.205655
10.90938 5.49866 5.57751 -3.851743 -0.996104 0.429856
11.54392 3.33371 3.09620 0.811986 3.595318 0.249460
8.43396 4.95499 3.12357 0.255664 0.141581 0.291115
8.18484 1.43597 7.69470 -3.171950 2.418504 0.056827
5.29589 2.54333 7.90934 -2.019437 -10.049758 2.958961
5.98436 16.76713 8.90904 2.377935 1.322311 2.517326
8.83058 2.87036 13.42883 4.038853 -0.032801 0.453730
7.17976 2.09343 10.55990 -1.165103 2.856453 -2.612904
10.41322 5.75057 13.71925 -2.976891 -0.755245 -1.083795
11.67223 3.31873 11.87502 -1.217509 3.759230 -0.892627
8.97354 4.70623 11.01768 -2.116604 -2.585552 2.878994
8.15665 0.52232 15.38289 0.559904 3.908363 0.872606
6.13686 4.84056 0.50583 2.489182 2.213337 1.328801
8.95568 7.96371 5.66874 3.773487 0.316150 1.389864
6.46238 7.75785 1.65119 -0.221987 1.199849 -3.382153
10.80217 10.47265 6.67151 -2.662263 1.656197 -2.168243
11.26620 9.37697 3.68846 1.124854 -1.121017 3.859579
8.47819 5.58637 7.81903 1.537296 14.260279 7.247579
5.79186 7.00610 7.72140 1.621635 -3.593984 0.058372
6.14124 4.99917 9.87155 4.245666 -0.065200 1.188632
9.69427 8.94942 14.21097 -0.928407 -1.386586 -2.566894
7.89396 7.69995 10.21427 -3.537078 -0.201203 -0.686788
10.89175 11.70098 12.64743 -2.829031 -0.301890 2.339888
10.59840 9.00897 11.05225 0.989368 3.903936 1.721904
7.91841 10.46245 11.85967 1.482892 -3.939422 -0.073857
8.62975 6.65511 16.33797 -2.954688 0.831182 -1.846805
5.69593 7.35808 15.60660 -2.104911 -3.065458 2.256817
6.71368 2.66773 5.42957 4.210496 -2.642858 -1.796399
5.95875 1.14975 3.00796 2.999987 -6.188228 -0.700926
8.21902 12.02070 7.51826 1.083441 3.288540 -0.769113
5.12429 13.11516 7.61227 1.568675 0.590375 -2.603817
9.08585 14.33292 13.26518 4.312317 1.373794 -1.149097
7.57177 14.23301 9.61386 -3.139258 1.682670 -1.728995
10.64546 0.24022 13.45989 -4.031797 0.176664 0.021164
10.75628 15.37199 10.79806 1.581954 1.732886 3.072866
7.79995 16.73169 11.66707 0.783753 -3.537211 -1.258898
9.76894 12.43315 15.46695 -2.020999 2.109672 -2.999716
14.91729 2.59247 5.48820 3.785271 0.318134 -0.259064
13.57545 3.43710 0.49499 -3.132602 -0.791475 1.858530
16.95256 5.10818 5.28609 -3.632232 -0.005915 -0.964491
0.11065 2.79389 3.14284 -0.216535 3.906792 -0.052260
14.55275 4.95750 3.27755 -0.706842 -3.990214 -1.019004
14.96999 0.54111 8.06589 -0.801719 3.735298 -1.411303
13.04214 0.66135 10.66281 0.510872 -2.357466 -2.963363
14.62258 2.52377 13.27074 2.055727 1.702601 2.925304
13.77359 3.38955 9.23297 -2.153074 -1.824657 2.387101
14.32993 5.37083 14.80833 3.273300 0.846910 -1.175538
14.17285 5.35329 11.70594 -1.143710 -4.236460 1.352637
13.59476 0.74391 15.68650 1.454153 3.894965 0.036839
10.82688 2.62561 15.86328 0.699759 -3.216736 -1.183374
12.24261 6.00418 1.66490 4.159413 -0.885840 0.496232
16.88353 8.34060 5.74039 -4.013676 0.354803 -1.707957
14.02219 8.52433 2.48321 -3.228023 -2.553092 0.590712
16.58288 11.57557 5.45159 -3.698272 -1.002754 1.457666
16.25590 9.74190 3.09329 2.540368 1.872328 3.249526
13.95901 9.60462 5.33411 1.520230 -1.426643 -3.228974
10.73177 7.61605 8.16448 -0.460697 -3.536997 -3.674684
11.62473 5.77304 9.82056 3.127620 -2.665354 -0.008872
15.02555 8.54158 15.24404 4.067303 -1.129544 -1.508119
12.60513 9.01847 8.58950 -0.818889 0.862464 3.134263
16.92392 11.19957 15.34049 -3.822694 0.305052 -2.414973
0.84588 8.80243 13.65381 -2.194799 3.268475 -1.346703
15.20806 6.41678 0.51694 -2.702060 2.499858 -2.236012
14.83950 14.33973 5.32048 3.530764 -0.575954 0.609412
13.96567 15.20138 16.92501 -1.497636 -2.729841 1.251290
16.95508 0.05610 5.49098 -3.504007 0.028133 0.083853
0.48602 14.74315 3.40706 -0.411143 4.085506 -0.513744
15.00148 16.35540 2.83789 0.295132 -3.442450 1.017192
14.04389 11.93603 7.52412 0.568976 3.659690 0.097286
11.17290 13.54809 7.62007 0.727010 -3.937578 0.246745
11.95559 11.85713 10.15284 2.127480 -1.221190 -3.107245
16.20284 13.58099 13.33031 -1.786283 2.193264 2.819672
13.63132 14.61623 9.42085 -3.522434 -1.052824 1.197897
16.26943 16.78696 14.08346 -3.383940 0.452534 -0.984002
16.34784 15.65086 11.05643 1.871934 0.672371 3.586732
13.54027 15.32307 12.63797 2.474244 0.932503 -3.203448
14.17113 12.39126 15.48210 1.830077 3.637101 -0.022112
12.02946 14.28400 14.40034 -1.315778 -3.093632 2.002163
2.78148 4.86663 2.92262 -0.251708 -2.616772 0.324714
0.65326 12.32872 1.86326 0.535070 0.625613 -0.227507
5.25600 2.11662 15.97969 0.231703 -2.281860 -0.162744
6.02119 3.95916 7.16991 -3.055161 4.984961 -0.376802
0.61151 11.31175 11.92905 4.195611 0.210984 -0.873399
4.67125 13.55940 16.06256 0.059476 0.022330 0.180476
2.13564 15.34003 9.62287 -1.443348 5.194520 1.184423
8.74940 10.79547 4.58064 0.903738 -3.760750 0.729085
8.65447 2.41370 3.14521 -0.600625 -3.112074 -0.216440
7.56234 14.93086 6.49895 1.724101 -2.221610 0.552706
11.91264 0.96147 1.27447 1.518124 -0.092249 -0.568438
12.55464 6.83204 4.65907 -8.006408 4.935418 -2.745004
13.56306 7.36728 10.09656 0.546804 -1.208948 -0.639115
13.63854 9.58138 11.42994 -3.625958 1.220015 0.663915
2.01868 3.93415 15.49186 -0.732334 1.177797 0.232663
0.80678 8.56639 10.60897 0.934334 -0.204232 1.073798
8.30370 4.36628 7.22004 3.189633 -2.646474 -1.087228
6.30891 10.13642 16.65676 -2.743782 -3.245340 -1.206875
8.18218 16.18175 2.73169 -0.203677 -1.199403 -3.290133
7.96856 16.99697 4.90886 -1.276398 2.171808 1.693016
4.06109 7.05423 9.69927 -1.932432 -0.050204 -0.257934
1.30656 3.16844 11.80066 2.125664 -1.131195 -0.610797
7.41949 6.80180 13.34925 1.807792 0.597317 1.334762
4.86916 9.23901 5.07951 -1.556408 -0.125174 1.105758
2.03238 9.36960 1.27489 -1.707599 -1.608894 0.482772
15.50754 6.31196 7.96824 0.186514 -0.591182 0.539916
1.59236 7.89376 7.66988 -0.892842 -1.239058 -0.298733
1.01803 10.76836 8.69535 -0.486097 0.815299 -0.695233
2.84631 13.68736 9.03080 2.973075 -6.633335 -2.969312
7.43327 10.75422 2.64651 -1.739035 -1.255193 -2.821610
7.04506 11.96994 0.18988 2.349516 5.019286 1.894062
9.76839 12.84072 4.73580 4.314228 5.870682 0.719515
8.09456 15.12820 16.16770 1.389268 -0.947924 0.583650
15.14160 13.10798 2.18804 0.782652 0.716885 -1.119183
5.32823 9.80792 9.85211 -0.227409 1.044585 0.648067
7.01165 12.79084 13.82018 -0.774885 -2.173744 -0.225521
12.11812 14.73138 2.60789 -0.596700 2.219077 0.761477
11.72542 1.30625 7.69598 0.758201 0.112531 -1.268417
0.10035 4.74648 13.15834 -3.069050 1.590291 1.678969
14.17955 6.67707 4.84318 12.937680 -0.777131 1.427097
15.30198 10.50465 12.58117 -0.283497 0.871864 4.662273
12.78606 8.35576 16.47389 0.857563 0.621906 -0.000535
11.62498 12.89936 0.35482 0.229788 0.164213 0.521018
3.26963 5.43928 2.15115 0.620243 0.176390 -0.690336
1.70443 12.45533 2.11150 1.546930 -0.632595 -0.251809
4.61899 2.40611 16.83814 0.055343 -0.210585 -0.127046
2.22050 5.58822 3.49727 -0.475883 0.274596 0.680178
0.27074 11.65496 1.10610 0.220529 -1.170497 -1.284322
5.57153 3.01442 15.46087 0.167904 0.322994 -0.262365
6.09461 8.98286 4.65759 0.662969 0.262306 -0.705645
2.27068 10.10400 0.18237 -0.253877 0.839529 -0.077179
15.01893 7.47337 8.52322 0.599564 -0.055877 -0.972522
2.44108 8.88351 7.40756 0.891279 -0.098147 0.060959
2.03123 10.47369 9.57348 0.114348 1.022824 -0.686560
3.98718 12.96490 9.13115 0.773245 -1.471996 -0.665028
6.92504 12.00697 2.87462 -0.391813 -0.491628 0.030856
7.27707 12.54537 1.34287 1.166311 2.647759 0.569423
8.51263 13.23436 4.53398 -0.339148 -0.029581 0.333999
6.98372 15.69253 15.68494 -0.366479 -0.776720 -0.434516
14.44123 12.31344 2.95217 -1.343010 -0.190775 0.754984
5.89268 10.04176 8.65327 0.861997 -0.143032 0.069150
6.87232 13.92956 13.15427 0.290004 0.822030 0.328416
11.94776 13.48855 3.04901 0.639845 -0.472176 -0.028563
10.64868 1.03043 8.42980 -0.029812 -0.122472 0.923366
0.33144 5.84523 12.43056 -0.546982 0.395410 -0.231124
13.54277 5.52119 5.12341 3.680439 -2.318606 1.919532
16.00629 10.26169 11.50856 0.721803 -0.661531 -0.185435
11.49959 8.10048 16.35866 -1.059606 -0.711527 0.577584
11.73767 11.56544 0.27504 0.386977 -0.332235 -0.748647
6.96629 4.06167 6.72476 -1.868164 0.367950 -0.732053
6.04000 3.79468 8.24491 0.991157 2.240975 0.757372
5.55101 3.10907 6.65516 -0.038613 2.022957 -2.408615
16.98402 11.46326 12.73705 -0.462340 1.097438 1.419699
1.39237 12.07340 11.97124 0.436701 0.301724 -0.096787
0.07347 11.42383 11.01476 -0.280431 0.425549 -0.854104
5.73958 13.51518 15.74950 -1.090555 0.288356 0.061149
4.30048 14.60206 16.03319 -0.036911 -0.308985 -0.153003
4.61153 13.20941 0.10468 -0.076424 0.080294 -0.066224
1.48100 14.59416 9.19205 -2.483173 1.250011 0.509049
2.51886 16.01341 8.83808 -0.039696 0.157809 0.090933
2.98468 14.89731 10.15633 0.069044 1.879267 1.899540
7.85516 10.28097 4.27834 -0.279878 -1.194561 1.242234
8.47889 11.46711 5.33900 -1.278349 -0.372491 1.304435
9.16706 11.39322 3.75079 -0.392915 -1.664915 -0.056920
9.56687 2.39183 3.75487 -0.076174 -0.846240 -0.989568
8.81580 1.85053 2.21263 0.707873 0.090962 0.714853
8.42420 3.46252 2.99796 0.721237 0.079506 -0.012860
6.93193 15.50519 7.13324 -1.494815 0.707654 1.488690
7.35069 14.07234 5.84440 -0.459217 -0.601506 0.086137
6.95812 15.45470 5.74243 -0.296637 0.316856 -0.392483
12.61950 1.13107 2.11709 -0.326840 -0.069345 -0.365718
10.93637 1.30225 1.51846 -1.043922 0.346425 0.397748
11.90033 16.89823 1.02255 -0.095561 -0.163849 -0.133190
13.03491 6.07758 3.97833 -3.608221 -0.081146 -2.073199
12.90433 6.75691 5.71120 -3.290642 0.679957 1.453370
11.46517 6.69145 4.67566 -0.877642 -0.564829 0.158332
14.07949 8.28071 9.96248 0.833757 0.360639 -0.668131
12.92128 7.42944 10.97493 -0.461801 -0.452240 -0.391916
14.24520 6.55690 10.21119 0.703312 -0.754279 0.339183
13.41231 10.09598 12.40948 -1.026966 -0.547679 -1.357143
13.80768 8.55959 11.62378 0.254635 -0.518919 0.986477
14.51400 9.99519 10.99729 -0.345568 0.217396 -1.767327
2.24977 4.21314 14.45856 -0.500675 -0.292322 0.371306
2.89399 3.58584 16.01602 0.158051 -0.085609 0.067491
1.26126 3.17747 15.51134 -0.928005 -0.220919 -0.178613
1.36490 7.62440 10.54622 -0.340246 -0.123916 0.263818
16.73961 8.35925 10.68860 -0.253816 -0.147587 0.024483
1.01674 9.07556 9.66008 -0.408509 -0.743408 0.515165
7.86608 5.13738 6.50689 -0.334066 -1.736153 -3.246576
7.70207 4.26783 8.14901 -0.246333 -2.730890 0.801264
9.42991 4.55156 7.40059 1.571485 -3.143041 -1.462130
5.65777 11.04224 16.40946 0.012777 -2.390873 -0.434464
7.35601 10.34616 16.44720 0.217037 -1.646794 -0.637503
5.95814 9.30993 16.05180 -0.239000 -0.605260 -0.486152
8.72613 15.97217 1.80739 -0.051106 -0.262685 -0.441886
8.66901 0.01196 3.20831 0.291527 -0.087481 -0.912262
8.22938 15.31147 3.37267 0.466864 -0.469948 -0.193850
9.01773 16.92019 4.69968 0.651773 -0.287609 0.650704
7.41439 16.14624 4.49686 0.121073 0.617456 0.693394
7.81788 0.05672 5.97357 0.104788 0.241358 0.498446
4.82827 6.31975 9.81705 0.121526 -0.473567 0.426221
4.45987 7.89423 9.13478 -0.332111 -0.099787 0.165400
3.67397 7.34819 10.68204 0.088973 0.162824 -0.001625
1.42538 2.09007 11.66662 0.349921 0.142185 -0.142000
1.60784 3.36650 12.84672 0.196012 -0.406006 -0.738445
0.27675 3.44703 11.62050 0.115684 -0.568355 -0.608165
6.56363 6.89982 14.03947 0.689755 -0.000547 -0.535993
7.43741 7.53551 12.52673 0.805953 -0.677025 0.663473
7.42585 5.85404 12.89446 0.147478 -1.373975 -0.367142
-----------------------------------------------------------------------------------
total drift: 0.038953 0.032171 -0.056215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.3684085190 eV
energy without entropy= -1802.3233584040 energy(sigma->0) = -1802.35339181
d Force = 0.5311211E-01[ 0.531E-01, 0.532E-01] d Energy = 0.5309806E-01 0.140E-04
d Force =-0.1644141E-01[-0.166E-01,-0.163E-01] d Ewald =-0.1644157E-01 0.156E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.48E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 155 -------------------------------------------
--------------------------------------------
Iteration 155( 1) number of electron 1312.0000256 magnetization
--------------------------------------------
Iteration 155( 2) number of electron 1312.0000256 magnetization
--------------------------------------------
Iteration 155( 3) number of electron 1312.0000256 magnetization
--------------------------------------------
Iteration 155( 4) number of electron 1312.0000256 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.8352698 -506.2465497 -542.4978672 -5.3894447 -4.0310052 37.6744665
in kB -173.4366808 -165.0919490 -176.9138580 -1.7575506 -1.3145502 12.2860118
external PRESSURE = -171.8141626 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.61 kB
total pressure = -168.20 kB
Total+kin. -169.749 -161.304 -173.545 -2.161 -0.997 12.359
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12477 1.33867 16.78559 0.175090 -0.638164 0.025283
4.13600 1.63307 6.54930 -2.163558 -0.890763 -1.394118
1.37760 3.74664 1.97386 -1.177244 -0.290953 -0.697971
4.15771 4.05793 4.13524 0.907006 0.477183 1.285379
1.77545 1.76804 8.61858 -0.026190 0.945801 0.073901
4.08820 1.03139 14.66392 -0.938149 -0.751436 -1.340613
2.40381 4.12853 10.64651 0.770572 0.947824 -1.638108
4.57645 3.98481 13.03173 0.294943 -0.063528 -0.415896
1.39681 5.47937 16.38802 -1.166028 1.087448 0.698351
4.99694 5.44432 6.84262 -2.503617 1.450224 -1.089943
0.97865 10.59875 2.66090 -0.648201 -0.123245 2.245775
3.99532 10.73435 3.83871 -1.163367 1.014521 -1.809530
2.63193 6.34904 8.69369 0.754357 -2.404632 -0.129198
3.99909 6.59728 15.27472 -0.767396 0.324215 0.506651
1.39711 9.61813 12.04368 1.179963 -0.660662 1.743164
4.21328 9.19248 13.34096 -0.236547 0.336627 -0.641101
1.24176 13.26309 0.27342 -0.178649 1.177295 -0.986161
4.01051 13.25849 5.88203 -1.380093 -0.483947 -0.216385
1.52540 15.85448 2.12497 -0.310213 0.222690 -0.106784
4.10102 16.17332 4.30046 -0.318822 0.064898 -0.387398
1.48896 12.63324 7.77407 -0.659623 -0.288838 -3.257161
3.63329 12.44781 15.00145 -1.568230 -0.833798 -1.389740
1.20617 16.34059 10.87235 -2.769183 2.479378 2.557709
3.83334 15.29715 12.83463 -0.656616 -0.123109 0.252292
6.87655 1.21274 16.74750 0.857923 -0.857693 0.188011
8.16568 2.78529 6.40542 1.749352 -4.874826 -1.485949
7.01201 3.81120 2.00333 -0.653737 0.334700 -1.025375
10.05689 4.15640 4.24677 0.584333 -0.110112 -0.408657
6.64808 1.48696 8.77511 0.969128 -1.171952 1.314949
9.64215 1.56078 14.56451 0.075444 0.114181 -0.386352
7.18965 3.98523 11.03454 0.121007 -0.628975 0.462164
9.97879 4.17269 12.52841 0.298527 0.343840 0.188651
6.73061 6.66280 0.02254 0.721384 -0.258869 0.598850
9.77643 6.67533 6.79547 1.835345 2.861632 -0.232844
6.05777 9.64942 1.45711 -2.188800 -1.566543 0.366495
10.02150 9.58423 5.20941 1.003467 -0.446579 0.506005
7.09503 6.38569 8.92824 -1.862996 1.555063 1.376249
8.98784 7.03061 14.35710 2.028035 -0.056073 0.731574
6.78108 9.00706 11.19261 2.161584 0.111493 0.612658
9.74094 9.99959 12.45435 0.138103 -0.296483 -0.548620
8.04844 13.04879 15.66898 2.398121 0.994492 -0.803112
10.01605 12.21627 6.76620 0.451902 -0.231177 2.848063
6.37786 16.55787 2.34530 -1.569104 0.391761 -1.310299
7.28128 1.58632 4.11709 -1.974040 -0.010485 0.047171
7.09461 13.61267 7.76567 0.347027 -1.822124 1.839548
10.46539 13.17241 13.93842 0.110801 -0.226126 0.247788
6.57899 15.69545 10.38918 0.722565 -0.890196 -0.487490
9.59318 15.91978 12.30708 0.422461 -0.348301 0.009579
12.48511 1.94914 16.78140 0.833883 1.011358 -1.361501
16.02570 1.43773 6.61655 0.296317 -0.091056 0.294824
12.97193 4.36948 2.17140 -0.668078 -0.468078 -1.631466
15.86340 3.83957 4.27384 1.269698 -0.261520 0.300611
13.43914 1.47111 8.94978 1.377695 0.180854 2.363110
15.24569 1.38155 14.75994 -0.696388 -0.541968 0.055014
12.79683 4.42454 10.67405 -0.646447 0.439049 -0.254723
14.98608 4.45712 13.25795 -2.376448 0.697088 0.217668
13.59063 7.26214 1.11592 0.658363 -0.904216 1.187380
15.95635 6.65026 5.90793 4.212427 0.591358 0.221498
12.95651 8.57934 4.05950 0.086885 4.169947 -2.349037
15.87554 9.80201 4.92866 0.611138 -0.323864 -0.968306
12.46874 7.05542 8.59741 -4.017013 2.334773 2.440205
15.51184 6.68325 15.65218 -0.394621 -0.349591 0.194416
12.18848 9.87555 10.26971 -2.330906 0.348206 -2.885836
16.31441 9.70899 14.26973 2.201005 -1.319755 2.298362
13.00947 13.74201 15.99108 1.307254 0.148785 -1.233539
15.55940 12.86985 6.47618 0.202429 0.633011 -0.050408
14.10164 14.92475 1.84112 0.276425 0.841247 -0.604225
16.05264 15.64023 4.31706 0.040104 -0.267246 -1.101582
12.71256 12.95842 8.67390 -0.701488 0.017382 0.382494
15.96016 12.85826 15.13192 0.251266 -0.360923 0.250664
12.74324 15.72373 10.85410 0.376366 0.539693 0.247553
15.55656 15.38920 12.82186 0.338431 -0.067917 -1.008587
0.33762 16.97283 1.02554 3.877821 0.432859 -0.153481
3.19548 3.00140 5.51173 3.785057 -1.120026 -0.589790
2.26071 2.50835 0.79617 -4.037913 -0.390515 0.843222
4.97376 5.57666 4.98588 -1.469754 -2.676682 1.963187
5.56167 2.98460 3.19610 -1.211048 7.071409 -0.483280
2.81787 0.57715 7.54370 0.201611 4.129842 0.338454
0.40380 2.59664 7.47681 0.050490 -3.885662 0.555746
0.91773 1.10134 10.22111 2.064336 -2.488693 -2.768756
3.98537 2.09291 12.97921 1.324806 1.948864 3.157825
3.04230 3.05471 9.23668 -3.837521 -0.946656 1.394339
4.06609 4.68976 14.77882 3.063794 3.327067 -3.343063
6.49387 4.10839 12.84424 -2.866100 -0.742829 -3.224011
3.80511 4.98185 11.62776 -0.740411 -3.931208 1.405010
2.18988 0.49686 15.28629 1.359414 2.514238 1.927445
16.54131 2.37278 15.99017 0.195288 -3.984945 -0.832020
0.42314 4.96790 0.90925 3.879406 -1.197276 -0.694797
4.81885 12.47181 4.30464 -3.008720 -1.141222 2.261773
4.24712 10.17375 1.99027 3.650577 0.763540 2.686860
2.09187 10.81464 4.20747 1.894254 -0.925350 -3.825989
3.25071 5.10972 7.45253 2.533885 3.279427 0.843435
1.46421 5.48685 9.85719 3.722362 -1.056934 -0.727267
3.10102 7.78053 14.06594 4.668912 0.004467 1.163572
4.72240 10.71336 14.65635 -3.489800 -0.036701 -2.344931
5.83726 8.26749 12.69528 -3.283870 4.686763 -1.906550
3.28450 9.88985 11.90744 -1.497144 -2.131899 3.579316
2.90979 6.55053 16.79944 -0.192963 -1.670320 -3.808803
0.31336 6.41668 15.16425 -1.781693 -0.536559 4.506098
3.33914 15.05859 5.60933 3.112391 -1.122845 -2.323505
2.45016 14.64850 0.89864 -3.924047 -0.186990 1.285510
5.13880 0.54006 5.29143 -4.357221 -0.982240 1.278958
5.28015 15.28092 3.15042 -0.465618 3.824958 1.077936
2.75449 0.01343 3.15372 0.366355 -3.847629 0.297803
2.36057 12.28300 6.13305 2.001121 2.985852 2.757947
16.84018 13.64674 7.62869 1.035336 -3.309696 -1.846705
3.09609 13.45085 13.37582 2.175923 1.423247 1.658286
4.92257 16.28204 14.17534 -3.746652 1.301794 -1.781663
4.86182 14.87235 11.14304 0.970734 2.179957 1.769515
2.21432 16.42301 12.53915 1.361784 -2.318440 -2.538657
2.05692 11.95400 16.04229 2.211803 3.626213 0.393591
16.70567 14.03813 16.42638 1.599644 -3.925801 -1.228506
6.17226 16.63289 0.52007 1.169838 3.151781 1.985464
9.56290 2.59756 5.26372 -0.722857 2.922384 4.219648
7.90363 2.31356 1.09372 -5.070963 0.399931 -4.203830
10.90935 5.49866 5.57745 -3.852962 -0.998244 0.429654
11.54391 3.33372 3.09619 0.810939 3.594220 0.249990
8.43398 4.95499 3.12360 0.255958 0.141963 0.291924
8.18486 1.43603 7.69478 -3.172269 2.418451 0.056093
5.29590 2.54323 7.90938 -2.016380 -10.046998 2.955966
5.98440 16.76726 8.90901 2.377483 1.321135 2.518117
8.83057 2.87038 13.42888 4.038947 -0.032944 0.453600
7.17973 2.09345 10.55990 -1.165470 2.856351 -2.613028
10.41322 5.75059 13.71924 -2.976818 -0.755383 -1.084037
11.67226 3.31876 11.87502 -1.217661 3.759177 -0.892576
8.97352 4.70618 11.01766 -2.116747 -2.585081 2.878995
8.15669 0.52237 15.38289 0.560004 3.907698 0.872440
6.13688 4.84055 0.50585 2.489103 2.212585 1.329527
8.95563 7.96367 5.66875 3.773623 0.315626 1.390599
6.46239 7.75788 1.65118 -0.222555 1.199282 -3.382088
10.80215 10.47267 6.67145 -2.661756 1.655836 -2.167140
11.26619 9.37697 3.68841 1.125242 -1.119934 3.860021
8.47811 5.58645 7.81910 1.532079 14.239584 7.238159
5.79185 7.00604 7.72142 1.621818 -3.593068 0.058919
6.14119 4.99919 9.87160 4.245970 -0.064761 1.188420
9.69426 8.94939 14.21101 -0.928425 -1.386062 -2.567410
7.89395 7.69997 10.21429 -3.536980 -0.201418 -0.686914
10.89179 11.70098 12.64745 -2.828713 -0.300719 2.340614
10.59839 9.00901 11.05223 0.989113 3.903813 1.722273
7.91840 10.46240 11.85960 1.482989 -3.939109 -0.073743
8.62978 6.65509 16.33792 -2.954972 0.831360 -1.847307
5.69592 7.35804 15.60657 -2.105265 -3.065368 2.256910
6.71375 2.66773 5.42959 4.209498 -2.643282 -1.797287
5.95882 1.14963 3.00790 2.999117 -6.183965 -0.699576
8.21907 12.02063 7.51820 1.083143 3.288580 -0.768281
5.12428 13.11516 7.61225 1.569584 0.590112 -2.604281
9.08587 14.33302 13.26517 4.312588 1.372606 -1.148459
7.57176 14.23298 9.61395 -3.139523 1.683012 -1.728752
10.64544 0.24024 13.45985 -4.031752 0.176144 0.021294
10.75630 15.37194 10.79816 1.581544 1.732787 3.072905
7.79993 16.73164 11.66706 0.783333 -3.537149 -1.259004
9.76887 12.43320 15.46688 -2.018458 2.109498 -2.999436
14.91737 2.59244 5.48818 3.784605 0.317429 -0.258953
13.57541 3.43704 0.49495 -3.132843 -0.792149 1.858523
16.95254 5.10814 5.28611 -3.631295 -0.007462 -0.964687
0.11074 2.79386 3.14292 -0.216896 3.906613 -0.052809
14.55275 4.95740 3.27752 -0.706853 -3.990089 -1.018358
14.96998 0.54108 8.06583 -0.801384 3.735167 -1.411666
13.04213 0.66131 10.66277 0.510999 -2.357344 -2.963570
14.62261 2.52380 13.27085 2.055561 1.702034 2.924841
13.77351 3.38957 9.23291 -2.152481 -1.824664 2.387019
14.33000 5.37082 14.80837 3.273326 0.846880 -1.176240
14.17288 5.35331 11.70593 -1.143823 -4.236757 1.352693
13.59469 0.74401 15.68650 1.453950 3.893821 0.037341
10.82690 2.62558 15.86333 0.700316 -3.216866 -1.182799
12.24261 6.00420 1.66494 4.159879 -0.886606 0.495769
16.88349 8.34055 5.74039 -4.012931 0.355771 -1.707834
14.02213 8.52442 2.48325 -3.227317 -2.552892 0.590013
16.58281 11.57564 5.45158 -3.697901 -1.002467 1.457461
16.25587 9.74192 3.09335 2.540317 1.872522 3.249282
13.95904 9.60456 5.33412 1.520455 -1.425109 -3.228837
10.73173 7.61602 8.16448 -0.462859 -3.536627 -3.674024
11.62475 5.77298 9.82055 3.127519 -2.665446 -0.007928
15.02562 8.54160 15.24404 4.067332 -1.129285 -1.508332
12.60513 9.01848 8.58950 -0.818804 0.860618 3.134548
16.92387 11.19959 15.34049 -3.823005 0.305841 -2.414999
0.84590 8.80243 13.65378 -2.194900 3.268708 -1.346631
15.20800 6.41680 0.51688 -2.701473 2.499699 -2.235434
14.83952 14.33970 5.32048 3.530262 -0.574619 0.607802
13.96565 15.20134 16.92512 -1.498354 -2.729936 1.252050
16.95506 0.05612 5.49098 -3.504706 0.027514 0.083172
0.48601 14.74323 3.40709 -0.412756 4.085102 -0.513452
15.00151 16.35531 2.83785 0.292406 -3.442894 1.016369
14.04384 11.93610 7.52414 0.569084 3.659349 0.096752
11.17290 13.54805 7.62004 0.726890 -3.937127 0.246867
11.95568 11.85717 10.15287 2.126836 -1.221584 -3.107112
16.20285 13.58105 13.33036 -1.786966 2.192591 2.820280
13.63125 14.61621 9.42082 -3.522242 -1.052623 1.198058
16.26937 16.78699 14.08339 -3.383984 0.452048 -0.983445
16.34782 15.65094 11.05643 1.871701 0.671871 3.587714
13.54028 15.32314 12.63790 2.474342 0.932023 -3.202798
14.17112 12.39129 15.48212 1.827581 3.637690 -0.020910
12.02943 14.28398 14.40035 -1.314473 -3.094173 2.004501
2.78154 4.86659 2.92264 -0.252835 -2.616004 0.323392
0.65337 12.32875 1.86326 0.534836 0.623427 -0.229473
5.25602 2.11657 15.97970 0.229044 -2.280769 -0.160227
6.02120 3.95934 7.16984 -3.061474 4.978618 -0.374736
0.61160 11.31177 11.92905 4.201807 0.209320 -0.879787
4.67120 13.55939 16.06247 0.062035 0.025987 0.183250
2.13561 15.34013 9.62290 -1.439678 5.196458 1.187960
8.74945 10.79537 4.58069 0.906288 -3.762507 0.722075
8.65450 2.41362 3.14514 -0.598279 -3.112132 -0.215762
7.56236 14.93081 6.49893 1.721985 -2.222396 0.547001
11.91268 0.96148 1.27445 1.523808 -0.094824 -0.566950
12.55446 6.83200 4.65901 -8.000568 4.927213 -2.739359
13.56307 7.36725 10.09661 0.538205 -1.211216 -0.638914
13.63851 9.58136 11.42992 -3.627350 1.224917 0.670697
2.01867 3.93413 15.49179 -0.733307 1.181174 0.233239
0.80673 8.56640 10.60901 0.934905 -0.206932 1.071227
8.30377 4.36625 7.22004 3.193440 -2.633626 -1.082931
6.30892 10.13633 16.65675 -2.747236 -3.239872 -1.206214
8.18218 16.18182 2.73167 -0.203307 -1.201712 -3.292533
7.96855 16.99686 4.90895 -1.280060 2.174124 1.689476
4.06113 7.05419 9.69933 -1.936193 -0.047954 -0.258280
1.30666 3.16848 11.80059 2.126907 -1.131595 -0.605790
7.41944 6.80174 13.34928 1.808120 0.605138 1.336440
4.86922 9.23901 5.07946 -1.558836 -0.124816 1.106912
2.03241 9.36957 1.27497 -1.707826 -1.607256 0.481395
15.50751 6.31192 7.96825 0.186811 -0.586515 0.541923
1.59236 7.89376 7.66988 -0.892311 -1.239094 -0.298392
1.01801 10.76835 8.69533 -0.482112 0.814939 -0.691984
2.84638 13.68733 9.03077 2.978817 -6.636216 -2.966095
7.43327 10.75425 2.64651 -1.739449 -1.250614 -2.819500
7.04507 11.96998 0.18986 2.346986 5.013768 1.890547
9.76841 12.84073 4.73583 4.314488 5.869231 0.719478
8.09455 15.12824 16.16771 1.389749 -0.948324 0.583261
15.14158 13.10798 2.18796 0.784631 0.719204 -1.122249
5.32817 9.80790 9.85214 -0.226328 1.044531 0.646499
7.01169 12.79082 13.82022 -0.774105 -2.175690 -0.225177
12.11809 14.73140 2.60786 -0.596762 2.218332 0.760879
11.72543 1.30630 7.69596 0.757893 0.112787 -1.268825
0.10033 4.74653 13.15837 -3.064508 1.587675 1.677834
14.17963 6.67705 4.84320 12.927907 -0.776818 1.428760
15.30204 10.50466 12.58120 -0.289466 0.874213 4.661326
12.78607 8.35572 16.47390 0.859739 0.623625 -0.000601
11.62503 12.89938 0.35481 0.229009 0.162255 0.521273
3.26938 5.43946 2.15112 0.620845 0.175736 -0.689995
1.70467 12.45525 2.11136 1.545026 -0.633214 -0.252273
4.61899 2.40599 16.83832 0.057248 -0.211078 -0.130251
2.22042 5.58813 3.49723 -0.476003 0.274469 0.680937
0.27126 11.65465 1.10603 0.222274 -1.168633 -1.282810
5.57144 3.01438 15.46083 0.167829 0.323118 -0.261892
6.09453 8.98287 4.65741 0.665335 0.261765 -0.706558
2.27046 10.10418 0.18248 -0.253832 0.838416 -0.076519
15.01901 7.47363 8.52329 0.601029 -0.060633 -0.974265
2.44115 8.88344 7.40761 0.891329 -0.097847 0.060910
2.03157 10.47388 9.57343 0.110325 1.022849 -0.689206
3.98734 12.96460 9.13094 0.767030 -1.470657 -0.666662
6.92498 12.00721 2.87452 -0.390393 -0.495588 0.030299
7.27710 12.54558 1.34268 1.166430 2.647595 0.570726
8.51267 13.23432 4.53396 -0.339896 -0.029208 0.333827
6.98357 15.69224 15.68489 -0.366521 -0.775825 -0.434295
14.44138 12.31344 2.95200 -1.345481 -0.193581 0.757890
5.89264 10.04179 8.65322 0.861163 -0.143275 0.070653
6.87198 13.92935 13.15418 0.290142 0.823673 0.327742
11.94784 13.48857 3.04893 0.639382 -0.472741 -0.027492
10.64874 1.03011 8.42974 -0.029616 -0.122716 0.923045
0.33111 5.84533 12.43052 -0.546432 0.395521 -0.231586
13.54317 5.52099 5.12376 3.677165 -2.309938 1.916892
16.00634 10.26174 11.50879 0.724105 -0.662800 -0.190352
11.49975 8.10018 16.35855 -1.061869 -0.712151 0.577210
11.73793 11.56546 0.27487 0.386618 -0.331377 -0.747886
6.96602 4.06161 6.72446 -1.861280 0.369889 -0.732613
6.03972 3.79506 8.24491 0.990133 2.238219 0.754736
5.55103 3.10938 6.65476 -0.039578 2.023580 -2.403062
16.98458 11.46351 12.73704 -0.470554 1.098358 1.429497
1.39254 12.07339 11.97112 0.436731 0.300937 -0.097001
0.07344 11.42405 11.01494 -0.281638 0.425423 -0.856405
5.73968 13.51526 15.74951 -1.093620 0.288594 0.061510
4.30031 14.60215 16.03345 -0.035501 -0.312534 -0.153599
4.61155 13.20925 0.10461 -0.076370 0.080601 -0.067665
1.48086 14.59437 9.19205 -2.479886 1.249681 0.509251
2.51896 16.01365 8.83815 -0.041162 0.155341 0.093024
2.98472 14.89780 10.15679 0.063126 1.878413 1.892630
7.85513 10.28097 4.27864 -0.281551 -1.195692 1.239308
8.47883 11.46688 5.33882 -1.279335 -0.365523 1.311563
9.16711 11.39325 3.75088 -0.393489 -1.666204 -0.056681
9.56690 2.39165 3.75489 -0.076742 -0.847374 -0.989242
8.81587 1.85024 2.21261 0.707044 0.093563 0.716017
8.42464 3.46264 2.99830 0.718103 0.078376 -0.016307
6.93192 15.50509 7.13320 -1.495639 0.708057 1.489421
7.35070 14.07205 5.84449 -0.458850 -0.598238 0.087953
6.95803 15.45471 5.74230 -0.293954 0.313591 -0.389049
12.61971 1.13105 2.11710 -0.329545 -0.069778 -0.367887
10.93654 1.30244 1.51824 -1.047449 0.347130 0.399636
11.90033 16.89820 1.02249 -0.096050 -0.162683 -0.132844
13.03461 6.07734 3.97802 -3.605713 -0.075815 -2.064104
12.90385 6.75720 5.71146 -3.288594 0.679174 1.442836
11.46491 6.69139 4.67583 -0.873445 -0.563289 0.155217
14.07943 8.28051 9.96250 0.837110 0.366464 -0.668093
12.92111 7.42942 10.97487 -0.460645 -0.451289 -0.392135
14.24502 6.55686 10.21134 0.705629 -0.756586 0.339131
13.41201 10.09603 12.40955 -1.024419 -0.548062 -1.358921
13.80795 8.55984 11.62399 0.254731 -0.526480 0.986604
14.51375 9.99518 10.99722 -0.339401 0.220875 -1.768915
2.24965 4.21329 14.45853 -0.499747 -0.292598 0.370860
2.89387 3.58595 16.01610 0.160300 -0.086631 0.067491
1.26128 3.17750 15.51127 -0.929442 -0.222471 -0.178638
1.36498 7.62445 10.54585 -0.341346 -0.122970 0.265931
16.73956 8.35910 10.68849 -0.252862 -0.147359 0.024610
1.01680 9.07541 9.66006 -0.409016 -0.741328 0.515095
7.86581 5.13719 6.50630 -0.327721 -1.738161 -3.235760
7.70191 4.26710 8.14907 -0.239278 -2.723397 0.795626
9.43059 4.55124 7.40025 1.556976 -3.138163 -1.461059
5.65735 11.04208 16.40917 0.018444 -2.393173 -0.431627
7.35600 10.34599 16.44694 0.216261 -1.645551 -0.636949
5.95800 9.30971 16.05205 -0.238464 -0.605206 -0.486727
8.72620 15.97223 1.80738 -0.051907 -0.262952 -0.442060
8.66922 0.01185 3.20812 0.292293 -0.083853 -0.908599
8.22937 15.31151 3.37257 0.466859 -0.471065 -0.192703
9.01768 16.92011 4.69995 0.654972 -0.288335 0.648738
7.41422 16.14626 4.49687 0.121788 0.617197 0.693151
7.81776 0.05672 5.97356 0.104122 0.241208 0.501233
4.82825 6.31981 9.81711 0.124299 -0.476583 0.426620
4.45982 7.89402 9.13455 -0.331808 -0.098574 0.166581
3.67388 7.34808 10.68210 0.089831 0.163572 -0.002704
1.42535 2.09004 11.66678 0.348871 0.142180 -0.143282
1.60824 3.36623 12.84669 0.194221 -0.403966 -0.738787
0.27693 3.44713 11.62043 0.111888 -0.567281 -0.607822
6.56369 6.89985 14.03970 0.689843 0.000287 -0.538403
7.43785 7.53517 12.52644 0.803266 -0.676138 0.664973
7.42578 5.85414 12.89456 0.147312 -1.381377 -0.369287
-----------------------------------------------------------------------------------
total drift: 0.036265 0.028637 -0.055822
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.4218423932 eV
energy without entropy= -1802.3762912841 energy(sigma->0) = -1802.40665869
d Force = 0.5341307E-01[ 0.534E-01, 0.535E-01] d Energy = 0.5343387E-01-0.208E-04
d Force =-0.1609245E-01[-0.162E-01,-0.159E-01] d Ewald =-0.1609230E-01-0.153E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.48E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 156 -------------------------------------------
--------------------------------------------
Iteration 156( 1) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 156( 2) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 156( 3) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 156( 4) number of electron 1312.0000257 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.8853100 -506.3133765 -542.5460123 -5.3773936 -4.0434753 37.6536602
in kB -173.4529994 -165.1137419 -176.9295586 -1.7536206 -1.3186168 12.2792267
external PRESSURE = -171.8320999 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.63 kB
total pressure = -168.21 kB
Total+kin. -169.754 -161.311 -173.552 -2.160 -1.000 12.354
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12479 1.33860 16.78560 0.174785 -0.636896 0.025034
4.13596 1.63306 6.54931 -2.161024 -0.889405 -1.392677
1.37755 3.74661 1.97386 -1.176430 -0.290718 -0.697259
4.15769 4.05794 4.13521 0.908428 0.476964 1.285456
1.77544 1.76805 8.61863 -0.026180 0.945481 0.073558
4.08815 1.03138 14.66393 -0.937559 -0.751372 -1.340231
2.40381 4.12849 10.64650 0.771586 0.949017 -1.639254
4.57639 3.98483 13.03168 0.295576 -0.063236 -0.415307
1.39683 5.47936 16.38806 -1.166099 1.086929 0.697413
4.99696 5.44430 6.84258 -2.504765 1.452605 -1.090592
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10.93671 1.30263 1.51803 -1.051023 0.347990 0.401410
11.90033 16.89818 1.02244 -0.096332 -0.161335 -0.132382
13.03430 6.07711 3.97770 -3.603061 -0.071522 -2.055379
12.90337 6.75749 5.71173 -3.285254 0.677284 1.433728
11.46465 6.69134 4.67599 -0.871426 -0.562558 0.154276
14.07937 8.28031 9.96252 0.840276 0.372886 -0.668622
12.92093 7.42940 10.97482 -0.459713 -0.450466 -0.392453
14.24484 6.55682 10.21148 0.708097 -0.759142 0.339040
13.41169 10.09608 12.40963 -1.021532 -0.549945 -1.364002
13.80822 8.56009 11.62420 0.254742 -0.534051 0.986722
14.51350 9.99518 10.99715 -0.333999 0.224438 -1.769523
2.24953 4.21344 14.45850 -0.498778 -0.292852 0.370377
2.89375 3.58606 16.01618 0.162566 -0.087633 0.067551
1.26131 3.17754 15.51121 -0.930916 -0.224087 -0.178627
1.36506 7.62449 10.54548 -0.342458 -0.122031 0.267967
16.73951 8.35896 10.68839 -0.252002 -0.147146 0.024673
1.01685 9.07527 9.66004 -0.409488 -0.739239 0.514932
7.86554 5.13699 6.50571 -0.320977 -1.740544 -3.224524
7.70174 4.26636 8.14912 -0.231942 -2.715776 0.789624
9.43126 4.55092 7.39991 1.542074 -3.133323 -1.460017
5.65694 11.04191 16.40889 0.024655 -2.395713 -0.428911
7.35600 10.34582 16.44668 0.214816 -1.644405 -0.636410
5.95786 9.30948 16.05229 -0.238059 -0.604978 -0.486720
8.72626 15.97228 1.80737 -0.052928 -0.263123 -0.441665
8.66944 0.01174 3.20794 0.292869 -0.080496 -0.905045
8.22936 15.31156 3.37246 0.466910 -0.471928 -0.191687
9.01762 16.92003 4.70023 0.657382 -0.289091 0.646895
7.41406 16.14628 4.49688 0.122674 0.617214 0.692964
7.81764 0.05672 5.97354 0.103501 0.241133 0.503790
4.82823 6.31988 9.81716 0.126980 -0.479548 0.426964
4.45977 7.89381 9.13431 -0.331485 -0.097368 0.167808
3.67379 7.34797 10.68216 0.090715 0.164303 -0.003906
1.42532 2.09001 11.66694 0.348997 0.143333 -0.144787
1.60865 3.36596 12.84667 0.191508 -0.401921 -0.740313
0.27710 3.44723 11.62037 0.111069 -0.566947 -0.606819
6.56375 6.89988 14.03993 0.689950 0.001113 -0.540907
7.43828 7.53483 12.52616 0.800618 -0.675289 0.666619
7.42571 5.85424 12.89465 0.147159 -1.388691 -0.371355
-----------------------------------------------------------------------------------
total drift: 0.036879 0.030779 -0.053702
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.4755540542 eV
energy without entropy= -1802.4300239499 energy(sigma->0) = -1802.46037735
d Force = 0.5371185E-01[ 0.537E-01, 0.538E-01] d Energy = 0.5371166E-01 0.187E-06
d Force =-0.1575066E-01[-0.159E-01,-0.156E-01] d Ewald =-0.1575069E-01 0.297E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.48E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 157 -------------------------------------------
--------------------------------------------
Iteration 157( 1) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 157( 2) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 157( 3) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 157( 4) number of electron 1312.0000257 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.9279254 -506.3315642 -542.6060813 -5.3846965 -4.0535825 37.6138258
in kB -173.4668966 -165.1196730 -176.9491477 -1.7560022 -1.3219129 12.2662363
external PRESSURE = -171.8452391 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.64 kB
total pressure = -168.21 kB
Total+kin. -169.757 -161.301 -173.563 -2.165 -1.001 12.342
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12480 1.33854 16.78562 0.174207 -0.636100 0.025174
4.13592 1.63305 6.54932 -2.158878 -0.887742 -1.391286
1.37751 3.74658 1.97385 -1.175420 -0.290445 -0.696237
4.15767 4.05795 4.13517 0.909495 0.477554 1.285977
1.77544 1.76806 8.61868 -0.026779 0.945402 0.073831
4.08810 1.03137 14.66394 -0.936886 -0.751063 -1.340180
2.40382 4.12844 10.64649 0.772420 0.950741 -1.640490
4.57633 3.98484 13.03163 0.296178 -0.062591 -0.414932
1.39684 5.47935 16.38810 -1.165702 1.086330 0.696331
4.99698 5.44427 6.84254 -2.506456 1.455229 -1.091123
0.97862 10.59879 2.66091 -0.647819 -0.122300 2.247584
3.99536 10.73439 3.83873 -1.165180 1.013340 -1.809730
2.63198 6.34913 8.69370 0.754572 -2.407663 -0.129168
3.99912 6.59734 15.27470 -0.768600 0.321622 0.505270
1.39701 9.61807 12.04361 1.182599 -0.659452 1.744146
4.21329 9.19241 13.34102 -0.236346 0.337044 -0.644383
1.24170 13.26307 0.27339 -0.180221 1.177546 -0.986111
4.01057 13.25847 5.88197 -1.380790 -0.484337 -0.215624
1.52533 15.85447 2.12491 -0.310448 0.221297 -0.105284
4.10086 16.17327 4.30044 -0.317560 0.065461 -0.388255
1.48901 12.63324 7.77398 -0.660338 -0.287358 -3.254412
3.63339 12.44786 15.00146 -1.570246 -0.836417 -1.391631
1.20621 16.34058 10.87235 -2.771473 2.480937 2.557511
3.83322 15.29726 12.83468 -0.655524 -0.124186 0.251848
6.87644 1.21277 16.74753 0.860063 -0.858665 0.187384
8.16568 2.78522 6.40534 1.751000 -4.872076 -1.481625
7.01201 3.81114 2.00327 -0.650811 0.332160 -1.023057
10.05681 4.15640 4.24672 0.585775 -0.110351 -0.407556
6.64798 1.48694 8.77520 0.967461 -1.167596 1.310836
9.64208 1.56085 14.56450 0.075684 0.113390 -0.384648
7.18964 3.98525 11.03456 0.120668 -0.629301 0.462257
9.97886 4.17268 12.52839 0.297418 0.343870 0.189167
6.73061 6.66281 0.02255 0.719560 -0.260203 0.599082
9.77642 6.67541 6.79546 1.829451 2.855098 -0.230334
6.05772 9.64939 1.45717 -2.187400 -1.563565 0.364876
10.02146 9.58422 5.20952 1.004719 -0.446693 0.506282
7.09503 6.38571 8.92838 -1.861086 1.551380 1.371497
8.98775 7.03058 14.35716 2.029863 -0.056009 0.729783
6.78109 9.00704 11.19259 2.159325 0.113258 0.613621
9.74099 9.99951 12.45425 0.137428 -0.294051 -0.548833
8.04846 13.04878 15.66907 2.400713 0.996521 -0.805792
10.01605 12.21631 6.76640 0.449998 -0.230830 2.843230
6.37781 16.55787 2.34530 -1.565725 0.392351 -1.310684
7.28131 1.58637 4.11710 -1.972592 -0.014808 0.045894
7.09457 13.61254 7.76570 0.346994 -1.821382 1.838527
10.46545 13.17249 13.93831 0.112497 -0.226090 0.251546
6.57906 15.69553 10.38917 0.723174 -0.890770 -0.485372
9.59313 15.91972 12.30712 0.423370 -0.349025 0.011636
12.48510 1.94914 16.78134 0.833471 1.008824 -1.360029
16.02577 1.43769 6.61651 0.296568 -0.092121 0.293845
12.97187 4.36944 2.17134 -0.667593 -0.470609 -1.630956
15.86339 3.83956 4.27389 1.270151 -0.262077 0.300814
13.43919 1.47107 8.94972 1.376893 0.180951 2.362698
15.24569 1.38154 14.75986 -0.698222 -0.541609 0.055972
12.79681 4.42463 10.67404 -0.647475 0.438336 -0.255477
14.98605 4.45708 13.25796 -2.372888 0.696908 0.218406
13.59075 7.26218 1.11597 0.658107 -0.904240 1.188172
15.95642 6.65037 5.90799 4.212268 0.591760 0.221759
12.95654 8.57942 4.05962 0.086365 4.164785 -2.348908
15.87564 9.80192 4.92869 0.610040 -0.322566 -0.969882
12.46859 7.05550 8.59738 -4.015219 2.336046 2.444666
15.51188 6.68327 15.65212 -0.393750 -0.349847 0.194258
12.18847 9.87558 10.26967 -2.330087 0.345381 -2.884983
16.31450 9.70896 14.26968 2.199980 -1.316492 2.296485
13.00948 13.74199 15.99104 1.304639 0.148994 -1.228281
15.55942 12.86979 6.47616 0.202383 0.635367 -0.051463
14.10171 14.92472 1.84106 0.269274 0.840421 -0.602806
16.05268 15.64020 4.31714 0.036240 -0.267619 -1.105536
12.71247 12.95844 8.67398 -0.699364 0.016865 0.381401
15.96010 12.85823 15.13190 0.249207 -0.360886 0.253070
12.74329 15.72370 10.85408 0.375934 0.539449 0.249182
15.55657 15.38921 12.82188 0.338454 -0.067650 -1.008755
0.33764 16.97284 1.02561 3.878565 0.432868 -0.154507
3.19558 3.00150 5.51180 3.784376 -1.121472 -0.589472
2.26055 2.50832 0.79607 -4.037390 -0.391795 0.842769
4.97374 5.57648 4.98592 -1.469946 -2.676001 1.961203
5.56153 2.98474 3.19619 -1.210391 7.066477 -0.482696
2.81789 0.57720 7.54368 0.202211 4.130188 0.337825
0.40382 2.59649 7.47694 0.050562 -3.885024 0.555363
0.91766 1.10127 10.22109 2.064444 -2.487358 -2.768323
3.98538 2.09291 12.97927 1.324003 1.948783 3.157439
3.04226 3.05467 9.23674 -3.837281 -0.946762 1.393586
4.06611 4.68999 14.77880 3.062583 3.326325 -3.342167
6.49376 4.10838 12.84418 -2.865705 -0.742789 -3.223993
3.80501 4.98185 11.62785 -0.739757 -3.931662 1.404618
2.18994 0.49683 15.28625 1.359780 2.513890 1.927511
16.54147 2.37274 15.99009 0.195436 -3.985564 -0.831419
0.42324 4.96790 0.90926 3.878317 -1.197435 -0.694538
4.81880 12.47190 4.30474 -3.008151 -1.140551 2.261831
4.24705 10.17386 1.99038 3.651660 0.763417 2.686437
2.09191 10.81465 4.20739 1.894654 -0.925152 -3.824671
3.25069 5.10980 7.45252 2.534400 3.278701 0.843411
1.46426 5.48688 9.85724 3.721599 -1.057890 -0.726959
3.10113 7.78058 14.06590 4.668961 0.004552 1.164191
4.72242 10.71347 14.65643 -3.490253 -0.035630 -2.344527
5.83715 8.26770 12.69512 -3.279573 4.682375 -1.903931
3.28449 9.88987 11.90746 -1.497893 -2.132628 3.579616
2.90976 6.55041 16.79930 -0.192456 -1.669153 -3.807568
0.31338 6.41667 15.16444 -1.782577 -0.535714 4.505983
3.33924 15.05869 5.60930 3.111839 -1.122540 -2.324213
2.45020 14.64835 0.89867 -3.924250 -0.185074 1.285281
5.13869 0.54022 5.29143 -4.357462 -0.982000 1.279423
5.28019 15.28100 3.15034 -0.466468 3.823951 1.078154
2.75455 0.01328 3.15355 0.366016 -3.846830 0.298560
2.36052 12.28305 6.13311 2.001864 2.985508 2.756266
16.84014 13.64663 7.62868 1.034608 -3.309329 -1.847197
3.09609 13.45094 13.37583 2.175722 1.424327 1.657843
4.92258 16.28219 14.17524 -3.748050 1.301280 -1.781311
4.86189 14.87237 11.14318 0.970378 2.180653 1.769094
2.21431 16.42295 12.53904 1.362419 -2.317982 -2.536872
2.05698 11.95401 16.04235 2.211583 3.626029 0.393488
16.70578 14.03804 16.42638 1.600353 -3.924724 -1.228900
6.17230 16.63301 0.51999 1.168859 3.151400 1.985727
9.56279 2.59758 5.26391 -0.722377 2.922268 4.214434
7.90358 2.31361 1.09356 -5.070742 0.400808 -4.201148
10.90929 5.49864 5.57734 -3.854049 -0.999110 0.429776
11.54390 3.33376 3.09616 0.810421 3.595054 0.249819
8.43401 4.95499 3.12367 0.257102 0.141421 0.292121
8.18488 1.43614 7.69493 -3.172375 2.417714 0.055260
5.29592 2.54301 7.90944 -2.009790 -10.042148 2.950325
5.98449 16.76751 8.90896 2.377068 1.318911 2.519333
8.83056 2.87044 13.42897 4.039092 -0.033007 0.452916
7.17969 2.09348 10.55990 -1.166008 2.855844 -2.613601
10.41321 5.75063 13.71923 -2.976350 -0.755743 -1.083973
11.67231 3.31882 11.87501 -1.217771 3.759246 -0.892586
8.97350 4.70609 11.01763 -2.116561 -2.584616 2.879442
8.15677 0.52248 15.38289 0.559700 3.907190 0.871768
6.13692 4.84053 0.50589 2.489583 2.213390 1.329035
8.95554 7.96358 5.66878 3.774884 0.315902 1.390464
6.46242 7.75794 1.65116 -0.221268 1.198275 -3.381731
10.80212 10.47271 6.67133 -2.661108 1.654523 -2.166162
11.26618 9.37696 3.68831 1.124189 -1.119979 3.860394
8.47796 5.58660 7.81924 1.521026 14.197916 7.219509
5.79183 7.00591 7.72146 1.623115 -3.592131 0.060090
6.14110 4.99922 9.87169 4.247427 -0.064299 1.187746
9.69424 8.94931 14.21109 -0.928631 -1.387441 -2.565756
7.89392 7.70001 10.21432 -3.536544 -0.203181 -0.687800
10.89186 11.70099 12.64749 -2.828561 -0.301251 2.338950
10.59835 9.00907 11.05218 0.989272 3.903215 1.721959
7.91838 10.46230 11.85947 1.483274 -3.939420 -0.073425
8.62984 6.65504 16.33782 -2.954752 0.832368 -1.846294
5.69591 7.35796 15.60651 -2.104349 -3.064833 2.258093
6.71390 2.66774 5.42963 4.207189 -2.643945 -1.799270
5.95897 1.14938 3.00777 2.996702 -6.175989 -0.697483
8.21918 12.02049 7.51809 1.083604 3.288789 -0.766964
5.12424 13.11518 7.61220 1.570491 0.589704 -2.604160
9.08591 14.33321 13.26517 4.310851 1.373156 -1.149816
7.57175 14.23293 9.61412 -3.139382 1.684079 -1.729241
10.64540 0.24029 13.45978 -4.032173 0.176041 0.020772
10.75634 15.37184 10.79836 1.581600 1.733391 3.071097
7.79990 16.73156 11.66705 0.782783 -3.536717 -1.260106
9.76874 12.43330 15.46674 -2.018385 2.108143 -2.998033
14.91753 2.59237 5.48815 3.784150 0.317944 -0.258387
13.57534 3.43693 0.49489 -3.132096 -0.789104 1.858992
16.95250 5.10807 5.28616 -3.631776 -0.006917 -0.964809
0.11092 2.79379 3.14307 -0.217543 3.906785 -0.054351
14.55273 4.95720 3.27746 -0.707076 -3.989394 -1.017662
14.96997 0.54101 8.06572 -0.801419 3.735642 -1.410791
13.04210 0.66124 10.66269 0.511217 -2.357282 -2.963753
14.62267 2.52385 13.27108 2.055307 1.701758 2.923516
13.77335 3.38962 9.23278 -2.151186 -1.825293 2.387286
14.33014 5.37081 14.80844 3.272371 0.847635 -1.176222
14.17293 5.35334 11.70592 -1.144039 -4.237355 1.353457
13.59453 0.74423 15.68650 1.456048 3.892891 0.035851
10.82695 2.62551 15.86343 0.699610 -3.215469 -1.183981
12.24261 6.00424 1.66502 4.159228 -0.885954 0.494343
16.88340 8.34044 5.74039 -4.012289 0.356216 -1.707371
14.02201 8.52458 2.48332 -3.226141 -2.553914 0.588131
16.58267 11.57578 5.45158 -3.697078 -1.003879 1.458273
16.25582 9.74195 3.09347 2.540223 1.871538 3.249812
13.95910 9.60443 5.33412 1.519513 -1.424973 -3.228662
10.73165 7.61596 8.16448 -0.461313 -3.536210 -3.674173
11.62479 5.77285 9.82055 3.127520 -2.664735 -0.008003
15.02575 8.54163 15.24405 4.066864 -1.130333 -1.508115
12.60513 9.01850 8.58949 -0.818919 0.860379 3.134733
16.92377 11.19963 15.34050 -3.821519 0.304692 -2.415352
0.84593 8.80244 13.65371 -2.195309 3.268168 -1.346103
15.20787 6.41684 0.51676 -2.701127 2.499905 -2.233871
14.83956 14.33963 5.32049 3.530801 -0.574736 0.609084
13.96561 15.20127 16.92535 -1.495221 -2.727498 1.248476
16.95501 0.05614 5.49098 -3.503564 0.028076 0.084286
0.48600 14.74339 3.40717 -0.410499 4.084019 -0.513853
15.00158 16.35513 2.83779 0.295456 -3.440092 1.017893
14.04373 11.93623 7.52418 0.568603 3.658432 0.097673
11.17290 13.54797 7.61999 0.726020 -3.937406 0.248254
11.95586 11.85723 10.15295 2.126241 -1.221503 -3.107918
16.20285 13.58115 13.33046 -1.786701 2.192959 2.818375
13.63110 14.61617 9.42076 -3.522410 -1.052532 1.198544
16.26923 16.78705 14.08325 -3.383382 0.452167 -0.982978
16.34778 15.65109 11.05643 1.871464 0.671135 3.588283
13.54029 15.32327 12.63776 2.473691 0.931419 -3.202786
14.17111 12.39134 15.48216 1.830136 3.635812 -0.023124
12.02935 14.28395 14.40036 -1.314959 -3.092651 2.000229
2.78165 4.86651 2.92269 -0.255421 -2.615147 0.320628
0.65361 12.32881 1.86326 0.535678 0.618575 -0.233487
5.25605 2.11647 15.97971 0.223673 -2.278658 -0.154889
6.02122 3.95970 7.16972 -3.073982 4.965408 -0.371011
0.61179 11.31180 11.92904 4.215814 0.209024 -0.890619
4.67110 13.55937 16.06230 0.067182 0.033761 0.189295
2.13556 15.34031 9.62295 -1.427711 5.190883 1.185648
8.74954 10.79517 4.58079 0.910335 -3.767445 0.708295
8.65457 2.41346 3.14500 -0.594361 -3.110678 -0.214964
7.56240 14.93070 6.49889 1.717256 -2.223972 0.535740
11.91277 0.96150 1.27442 1.535900 -0.097194 -0.566736
12.55412 6.83192 4.65889 -7.973851 4.913337 -2.729037
13.56310 7.36720 10.09672 0.523123 -1.217159 -0.637776
13.63845 9.58131 11.42986 -3.642369 1.237907 0.679721
2.01866 3.93409 15.49164 -0.735244 1.187630 0.234754
0.80664 8.56641 10.60909 0.936071 -0.212084 1.066042
8.30392 4.36620 7.22004 3.201284 -2.607297 -1.074183
6.30895 10.13615 16.65671 -2.753147 -3.230623 -1.205798
8.18217 16.18194 2.73163 -0.204953 -1.206196 -3.297754
7.96853 16.99665 4.90912 -1.286929 2.178719 1.682616
4.06119 7.05410 9.69944 -1.943837 -0.043541 -0.259313
1.30686 3.16857 11.80046 2.129709 -1.138096 -0.598496
7.41932 6.80161 13.34934 1.808846 0.620248 1.340405
4.86934 9.23902 5.07935 -1.563231 -0.123436 1.108920
2.03248 9.36950 1.27513 -1.708082 -1.604304 0.478666
15.50746 6.31185 7.96828 0.182443 -0.577458 0.545251
1.59235 7.89376 7.66986 -0.891904 -1.239147 -0.297772
1.01796 10.76832 8.69527 -0.474066 0.814119 -0.685735
2.84651 13.68728 9.03071 2.980296 -6.626648 -2.958070
7.43328 10.75429 2.64650 -1.741760 -1.242676 -2.815355
7.04509 11.97004 0.18982 2.341902 5.004163 1.885914
9.76845 12.84075 4.73589 4.313879 5.866139 0.721397
8.09452 15.12831 16.16771 1.388606 -0.949038 0.582624
15.14153 13.10798 2.18779 0.791666 0.722706 -1.127493
5.32807 9.80787 9.85218 -0.224215 1.044134 0.643390
7.01178 12.79077 13.82029 -0.773489 -2.179284 -0.224307
12.11804 14.73144 2.60779 -0.594073 2.220841 0.760451
11.72543 1.30641 7.69594 0.756924 0.113347 -1.268037
0.10030 4.74663 13.15842 -3.064759 1.586720 1.674843
14.17978 6.67701 4.84324 12.895757 -0.782150 1.425038
15.30215 10.50467 12.58125 -0.293771 0.875072 4.670715
12.78611 8.35564 16.47392 0.862888 0.625115 0.000330
11.62512 12.89942 0.35478 0.229712 0.160029 0.520377
3.26890 5.43981 2.15107 0.621920 0.174193 -0.689278
1.70515 12.45510 2.11107 1.542384 -0.634636 -0.253014
4.61899 2.40573 16.83868 0.061145 -0.212070 -0.136705
2.22026 5.58795 3.49713 -0.476171 0.273680 0.682367
0.27230 11.65403 1.10589 0.225038 -1.164313 -1.279519
5.57128 3.01430 15.46074 0.167522 0.323174 -0.260866
6.09437 8.98289 4.65706 0.670058 0.260757 -0.708346
2.27002 10.10454 0.18270 -0.253825 0.836315 -0.075226
15.01918 7.47414 8.52343 0.604199 -0.069382 -0.977802
2.44130 8.88331 7.40770 0.891224 -0.097317 0.060722
2.03224 10.47426 9.57333 0.102232 1.022841 -0.694536
3.98768 12.96401 9.13051 0.759325 -1.465038 -0.666671
6.92486 12.00769 2.87430 -0.386553 -0.503394 0.028514
7.27716 12.54602 1.34231 1.166215 2.647470 0.572947
8.51275 13.23423 4.53391 -0.341475 -0.028849 0.334076
6.98328 15.69165 15.68480 -0.366425 -0.774526 -0.433905
14.44168 12.31343 2.95167 -1.349984 -0.198422 0.762987
5.89255 10.04184 8.65314 0.859466 -0.143831 0.073729
6.87129 13.92893 13.15400 0.289785 0.827058 0.326544
11.94800 13.48861 3.04877 0.639233 -0.474221 -0.027641
10.64886 1.02946 8.42963 -0.029222 -0.123052 0.922809
0.33044 5.84551 12.43045 -0.546214 0.394286 -0.230554
13.54399 5.52059 5.12445 3.669767 -2.294326 1.910123
16.00645 10.26183 11.50926 0.728394 -0.665043 -0.198766
11.50009 8.09959 16.35833 -1.066963 -0.713351 0.576817
11.73844 11.56550 0.27452 0.385684 -0.330654 -0.748016
6.96547 4.06149 6.72385 -1.847602 0.373627 -0.733606
6.03916 3.79584 8.24493 0.988045 2.232631 0.749263
5.55107 3.11002 6.65396 -0.041172 2.025493 -2.391592
16.98570 11.46402 12.73703 -0.484661 1.099726 1.445863
1.39287 12.07337 11.97088 0.437069 0.298445 -0.098473
0.07338 11.42449 11.01530 -0.284314 0.425301 -0.860659
5.73987 13.51544 15.74952 -1.099886 0.289195 0.062162
4.29999 14.60233 16.03396 -0.032646 -0.319720 -0.154664
4.61158 13.20894 0.10447 -0.076311 0.081329 -0.070479
1.48058 14.59480 9.19206 -2.476021 1.246141 0.507712
2.51917 16.01412 8.83830 -0.043796 0.150986 0.096190
2.98480 14.89878 10.15770 0.057562 1.872513 1.881552
7.85508 10.28098 4.27925 -0.283330 -1.197423 1.234206
8.47871 11.46642 5.33847 -1.280714 -0.352435 1.325110
9.16719 11.39331 3.75105 -0.394394 -1.668421 -0.055974
9.56695 2.39129 3.75493 -0.077866 -0.849532 -0.988760
8.81602 1.84968 2.21255 0.705609 0.099042 0.719034
8.42550 3.46287 2.99898 0.711832 0.076384 -0.022986
6.93190 15.50490 7.13312 -1.497144 0.708603 1.490516
7.35071 14.07147 5.84467 -0.457961 -0.591590 0.091549
6.95785 15.45475 5.74206 -0.288151 0.307436 -0.382451
12.62012 1.13101 2.11714 -0.334814 -0.070625 -0.373084
10.93687 1.30282 1.51782 -1.054812 0.348985 0.403034
11.90034 16.89816 1.02238 -0.096424 -0.159982 -0.131725
13.03399 6.07687 3.97738 -3.600332 -0.067504 -2.046856
12.90288 6.75778 5.71200 -3.281844 0.675390 1.425482
11.46438 6.69128 4.67615 -0.869726 -0.561718 0.153031
14.07932 8.28012 9.96255 0.843492 0.379135 -0.669007
12.92076 7.42938 10.97476 -0.458716 -0.449575 -0.392707
14.24466 6.55677 10.21162 0.710468 -0.761548 0.338942
13.41138 10.09613 12.40970 -1.018655 -0.551439 -1.368439
13.80849 8.56034 11.62441 0.254691 -0.541301 0.986725
14.51325 9.99518 10.99707 -0.328633 0.227844 -1.770183
2.24941 4.21359 14.45847 -0.497779 -0.293098 0.369914
2.89363 3.58618 16.01626 0.164857 -0.088600 0.067595
1.26134 3.17758 15.51114 -0.932351 -0.225696 -0.178639
1.36515 7.62454 10.54512 -0.343455 -0.121159 0.270071
16.73946 8.35882 10.68828 -0.251276 -0.146938 0.024763
1.01691 9.07512 9.66002 -0.409917 -0.737135 0.514693
7.86527 5.13680 6.50512 -0.314649 -1.742433 -3.213688
7.70158 4.26561 8.14917 -0.224783 -2.708077 0.783946
9.43194 4.55060 7.39957 1.527658 -3.128443 -1.458947
5.65653 11.04174 16.40860 0.030486 -2.398080 -0.426121
7.35600 10.34564 16.44642 0.214299 -1.643050 -0.635903
5.95771 9.30926 16.05254 -0.237396 -0.604694 -0.487149
8.72633 15.97233 1.80736 -0.053855 -0.263334 -0.441129
8.66965 0.01163 3.20776 0.293584 -0.077169 -0.901476
8.22935 15.31160 3.37236 0.467018 -0.472955 -0.190643
9.01757 16.91995 4.70050 0.659738 -0.289856 0.644930
7.41389 16.14630 4.49689 0.123260 0.616861 0.692643
7.81752 0.05671 5.97353 0.102775 0.241018 0.506675
4.82821 6.31994 9.81721 0.129745 -0.482582 0.427337
4.45972 7.89360 9.13408 -0.331116 -0.096062 0.168976
3.67370 7.34786 10.68222 0.091591 0.165067 -0.004966
1.42529 2.08999 11.66709 0.348805 0.144509 -0.146189
1.60906 3.36568 12.84664 0.188990 -0.399819 -0.741637
0.27728 3.44734 11.62030 0.109485 -0.566423 -0.605966
6.56381 6.89992 14.04016 0.690006 0.001927 -0.543435
7.43872 7.53449 12.52587 0.797990 -0.674321 0.668297
7.42564 5.85434 12.89475 0.146965 -1.396046 -0.373402
-----------------------------------------------------------------------------------
total drift: 0.036481 0.033175 -0.058184
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.5295355837 eV
energy without entropy= -1802.4850562932 energy(sigma->0) = -1802.51470915
d Force = 0.5400980E-01[ 0.540E-01, 0.541E-01] d Energy = 0.5398153E-01 0.283E-04
d Force =-0.1541653E-01[-0.156E-01,-0.153E-01] d Ewald =-0.1541708E-01 0.554E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.49E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 158 -------------------------------------------
--------------------------------------------
Iteration 158( 1) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 158( 2) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 158( 3) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 158( 4) number of electron 1312.0000258 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -531.9767381 -506.3799317 -542.6739366 -5.3915229 -4.0586396 37.5953737
in kB -173.4828149 -165.1354461 -176.9712760 -1.7582283 -1.3235620 12.2602189
external PRESSURE = -171.8631790 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.65 kB
total pressure = -168.21 kB
Total+kin. -169.762 -161.301 -173.577 -2.170 -1.001 12.338
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12482 1.33847 16.78563 0.173628 -0.635511 0.025348
4.13588 1.63305 6.54933 -2.156631 -0.886151 -1.389498
1.37747 3.74655 1.97385 -1.174667 -0.290398 -0.695225
4.15765 4.05795 4.13514 0.911012 0.477432 1.286360
1.77544 1.76807 8.61873 -0.027383 0.945484 0.073884
4.08805 1.03136 14.66394 -0.936221 -0.750823 -1.340259
2.40382 4.12840 10.64648 0.773393 0.952141 -1.641749
4.57627 3.98486 13.03158 0.296682 -0.061950 -0.414760
1.39685 5.47934 16.38815 -1.165593 1.086013 0.694944
4.99700 5.44425 6.84250 -2.508098 1.457742 -1.091294
0.97861 10.59881 2.66091 -0.648152 -0.121188 2.248280
3.99537 10.73441 3.83873 -1.166327 1.012841 -1.809986
2.63200 6.34918 8.69371 0.754732 -2.409281 -0.128941
3.99913 6.59737 15.27470 -0.769032 0.320404 0.504240
1.39696 9.61804 12.04357 1.184099 -0.658966 1.744528
4.21330 9.19238 13.34105 -0.236294 0.337328 -0.646321
1.24167 13.26306 0.27337 -0.181671 1.177920 -0.986250
4.01060 13.25846 5.88194 -1.381581 -0.484458 -0.214807
1.52530 15.85447 2.12488 -0.311228 0.220024 -0.104036
4.10078 16.17325 4.30044 -0.317404 0.066124 -0.388666
1.48903 12.63324 7.77393 -0.659784 -0.286651 -3.252393
3.63343 12.44789 15.00146 -1.571389 -0.837864 -1.392648
1.20624 16.34058 10.87235 -2.772117 2.481902 2.556242
3.83316 15.29732 12.83471 -0.655096 -0.124953 0.251405
6.87639 1.21278 16.74754 0.861123 -0.858955 0.187078
8.16569 2.78519 6.40529 1.752316 -4.870574 -1.479307
7.01201 3.81112 2.00325 -0.649407 0.331474 -1.021804
10.05677 4.15640 4.24670 0.586545 -0.110427 -0.407183
6.64793 1.48692 8.77525 0.966487 -1.165201 1.308740
9.64205 1.56088 14.56449 0.075900 0.112992 -0.383988
7.18963 3.98526 11.03458 0.120282 -0.629393 0.462264
9.97890 4.17268 12.52838 0.296835 0.344124 0.189249
6.73062 6.66281 0.02255 0.718960 -0.260967 0.598996
9.77642 6.67546 6.79546 1.826467 2.851704 -0.229018
6.05770 9.64938 1.45720 -2.186122 -1.562182 0.363805
10.02145 9.58422 5.20957 1.005893 -0.447191 0.505674
7.09503 6.38572 8.92845 -1.860247 1.549568 1.369223
8.98770 7.03056 14.35719 2.030569 -0.055452 0.729124
6.78110 9.00702 11.19257 2.158030 0.114242 0.614175
9.74102 9.99947 12.45420 0.137248 -0.292438 -0.548452
8.04847 13.04877 15.66912 2.402902 0.997137 -0.807431
10.01605 12.21633 6.76650 0.449120 -0.230512 2.840326
6.37779 16.55787 2.34530 -1.563547 0.392622 -1.310695
7.28132 1.58639 4.11711 -1.971242 -0.017200 0.045423
7.09454 13.61247 7.76572 0.346737 -1.820620 1.838056
10.46548 13.17253 13.93826 0.114672 -0.225811 0.254617
6.57910 15.69557 10.38916 0.723234 -0.890896 -0.484165
9.59311 15.91968 12.30714 0.423588 -0.350009 0.012949
12.48510 1.94915 16.78130 0.833318 1.006897 -1.358424
16.02580 1.43767 6.61649 0.296719 -0.093226 0.293070
12.97183 4.36941 2.17131 -0.667820 -0.471748 -1.630583
15.86339 3.83955 4.27391 1.269403 -0.263555 0.300860
13.43921 1.47105 8.94969 1.376155 0.180867 2.361693
15.24568 1.38153 14.75982 -0.699284 -0.541747 0.056546
12.79681 4.42468 10.67403 -0.647747 0.437796 -0.256294
14.98603 4.45706 13.25797 -2.370339 0.697243 0.218766
13.59081 7.26220 1.11599 0.657279 -0.903650 1.187691
15.95645 6.65042 5.90802 4.214513 0.593999 0.225889
12.95655 8.57947 4.05968 0.084063 4.165486 -2.351442
15.87569 9.80187 4.92871 0.609539 -0.321368 -0.970826
12.46852 7.05555 8.59737 -4.014702 2.336741 2.447449
15.51190 6.68327 15.65208 -0.393669 -0.349454 0.194430
12.18846 9.87559 10.26965 -2.329722 0.343346 -2.884403
16.31455 9.70895 14.26966 2.199511 -1.314410 2.295756
13.00949 13.74197 15.99101 1.302810 0.148737 -1.223907
15.55942 12.86976 6.47614 0.202142 0.637604 -0.053142
14.10175 14.92471 1.84103 0.264369 0.839734 -0.601988
16.05270 15.64019 4.31718 0.032900 -0.267510 -1.108693
12.71243 12.95845 8.67401 -0.697947 0.016657 0.380644
15.96006 12.85821 15.13188 0.246392 -0.361017 0.255225
12.74331 15.72369 10.85408 0.375772 0.539726 0.250166
15.55657 15.38922 12.82189 0.338508 -0.068122 -1.008575
0.33765 16.97284 1.02565 3.879033 0.433214 -0.155289
3.19563 3.00155 5.51183 3.783938 -1.122127 -0.589359
2.26047 2.50830 0.79602 -4.037054 -0.392252 0.842637
4.97373 5.57639 4.98593 -1.470233 -2.675502 1.959975
5.56146 2.98481 3.19623 -1.210933 7.064602 -0.481780
2.81791 0.57722 7.54367 0.202647 4.130197 0.337567
0.40383 2.59641 7.47701 0.050767 -3.884726 0.555306
0.91763 1.10124 10.22107 2.064528 -2.486983 -2.768363
3.98539 2.09291 12.97930 1.323581 1.948559 3.157448
3.04223 3.05466 9.23676 -3.837165 -0.947115 1.393071
4.06612 4.69010 14.77878 3.061914 3.325912 -3.341604
6.49370 4.10838 12.84416 -2.865457 -0.742840 -3.224000
3.80496 4.98185 11.62789 -0.739319 -3.931817 1.404446
2.18998 0.49681 15.28622 1.359944 2.513798 1.927553
16.54155 2.37272 15.99005 0.195442 -3.985828 -0.831127
0.42329 4.96790 0.90927 3.877711 -1.197454 -0.694149
4.81877 12.47194 4.30480 -3.007931 -1.140380 2.261914
4.24701 10.17392 1.99044 3.652039 0.763436 2.686529
2.09193 10.81466 4.20735 1.895181 -0.925125 -3.823930
3.25068 5.10985 7.45251 2.534695 3.278291 0.843130
1.46429 5.48689 9.85727 3.721015 -1.058277 -0.726826
3.10118 7.78060 14.06589 4.668913 0.004558 1.164597
4.72242 10.71353 14.65647 -3.490671 -0.035055 -2.344398
5.83709 8.26780 12.69504 -3.277472 4.680300 -1.902658
3.28449 9.88989 11.90746 -1.498330 -2.132971 3.579886
2.90975 6.55035 16.79922 -0.192405 -1.668563 -3.806724
0.31339 6.41667 15.16454 -1.782838 -0.535252 4.506491
3.33929 15.05874 5.60928 3.111731 -1.122583 -2.324460
2.45022 14.64827 0.89868 -3.924387 -0.184042 1.285268
5.13863 0.54030 5.29143 -4.357749 -0.982095 1.279666
5.28020 15.28104 3.15030 -0.466804 3.823198 1.078245
2.75457 0.01321 3.15346 0.366237 -3.846297 0.299115
2.36049 12.28308 6.13314 2.002500 2.985545 2.755514
16.84013 13.64658 7.62867 1.034740 -3.309331 -1.847030
3.09609 13.45098 13.37584 2.175621 1.424888 1.657657
4.92258 16.28226 14.17519 -3.748876 1.301158 -1.781095
4.86192 14.87238 11.14324 0.969822 2.181069 1.768494
2.21430 16.42292 12.53898 1.362649 -2.317884 -2.536418
2.05701 11.95401 16.04237 2.211707 3.625922 0.393394
16.70583 14.03799 16.42638 1.601497 -3.924317 -1.229077
6.17232 16.63308 0.51995 1.168232 3.151076 1.985994
9.56274 2.59759 5.26401 -0.722455 2.921775 4.212253
7.90355 2.31364 1.09348 -5.070360 0.400580 -4.200290
10.90926 5.49864 5.57729 -3.852640 -0.997223 0.429413
11.54389 3.33377 3.09615 0.810900 3.595473 0.249093
8.43402 4.95499 3.12371 0.257447 0.139983 0.291990
8.18489 1.43620 7.69500 -3.172507 2.417163 0.054926
5.29593 2.54291 7.90948 -2.006814 -10.040773 2.948220
5.98453 16.76764 8.90893 2.376878 1.317652 2.519933
8.83055 2.87047 13.42901 4.039170 -0.033127 0.452650
7.17967 2.09350 10.55990 -1.166332 2.855523 -2.613978
10.41321 5.75064 13.71923 -2.975991 -0.756205 -1.084081
11.67234 3.31884 11.87501 -1.217840 3.759259 -0.892428
8.97348 4.70604 11.01761 -2.116345 -2.584408 2.879731
8.15680 0.52253 15.38289 0.559587 3.907190 0.871371
6.13694 4.84052 0.50591 2.489544 2.214158 1.328281
8.95550 7.96354 5.66879 3.775433 0.316400 1.390569
6.46243 7.75797 1.65115 -0.220939 1.197968 -3.381292
10.80210 10.47273 6.67127 -2.660734 1.654090 -2.165223
11.26617 9.37696 3.68826 1.123849 -1.120393 3.861702
8.47788 5.58668 7.81931 1.515503 14.177209 7.210407
5.79182 7.00585 7.72149 1.623847 -3.591521 0.060611
6.14106 4.99924 9.87174 4.248350 -0.063980 1.187310
9.69423 8.94927 14.21112 -0.928864 -1.388369 -2.565626
7.89391 7.70003 10.21434 -3.536088 -0.204171 -0.688446
10.89190 11.70099 12.64751 -2.828560 -0.301887 2.337564
10.59833 9.00911 11.05216 0.989422 3.902865 1.721560
7.91837 10.46226 11.85941 1.483427 -3.939616 -0.073450
8.62987 6.65501 16.33777 -2.954595 0.832597 -1.845823
5.69590 7.35791 15.60648 -2.104087 -3.064316 2.258516
6.71397 2.66775 5.42966 4.205915 -2.644392 -1.800481
5.95904 1.14926 3.00771 2.995696 -6.172570 -0.696723
8.21924 12.02042 7.51804 1.083861 3.288984 -0.766194
5.12423 13.11518 7.61217 1.571289 0.589499 -2.604428
9.08594 14.33331 13.26516 4.309612 1.373884 -1.151004
7.57174 14.23290 9.61420 -3.139380 1.684504 -1.729848
10.64538 0.24031 13.45975 -4.032335 0.176269 0.020629
10.75635 15.37179 10.79847 1.581769 1.733626 3.069983
7.79988 16.73151 11.66704 0.782643 -3.536506 -1.260703
9.76867 12.43335 15.46668 -2.018816 2.107521 -2.997295
14.91762 2.59234 5.48814 3.784234 0.318745 -0.258156
13.57530 3.43687 0.49485 -3.131358 -0.787488 1.858997
16.95248 5.10803 5.28618 -3.633240 -0.003956 -0.964583
0.11101 2.79376 3.14315 -0.217603 3.907103 -0.055210
14.55273 4.95710 3.27743 -0.706716 -3.988554 -1.017068
14.96996 0.54098 8.06566 -0.801297 3.736067 -1.410031
13.04209 0.66120 10.66265 0.511414 -2.357553 -2.963384
14.62270 2.52388 13.27119 2.055026 1.701481 2.922779
13.77327 3.38965 9.23271 -2.150470 -1.825289 2.387659
14.33021 5.37081 14.80848 3.271628 0.847749 -1.176257
14.17295 5.35335 11.70591 -1.144222 -4.237551 1.353892
13.59446 0.74433 15.68649 1.457277 3.892564 0.034820
10.82697 2.62548 15.86348 0.699061 -3.214554 -1.184817
12.24262 6.00426 1.66506 4.159096 -0.885934 0.493999
16.88336 8.34039 5.74039 -4.012050 0.355441 -1.707234
14.02195 8.52467 2.48335 -3.225197 -2.554705 0.588386
16.58260 11.57584 5.45158 -3.696564 -1.004969 1.458932
16.25579 9.74197 3.09353 2.540446 1.870734 3.250258
13.95913 9.60436 5.33413 1.519338 -1.426414 -3.228230
10.73161 7.61593 8.16448 -0.460108 -3.535903 -3.674355
11.62481 5.77279 9.82055 3.127494 -2.664207 -0.008174
15.02582 8.54164 15.24405 4.066777 -1.131001 -1.508104
12.60513 9.01851 8.58948 -0.818862 0.860575 3.134536
16.92371 11.19964 15.34051 -3.820570 0.303777 -2.415850
0.84595 8.80245 13.65368 -2.195460 3.267888 -1.345874
15.20781 6.41686 0.51669 -2.700337 2.499787 -2.232898
14.83958 14.33959 5.32049 3.531442 -0.575574 0.610539
13.96559 15.20124 16.92547 -1.493015 -2.725885 1.246043
16.95498 0.05616 5.49098 -3.502412 0.028558 0.085212
0.48599 14.74347 3.40720 -0.408491 4.083451 -0.514337
15.00162 16.35504 2.83776 0.298220 -3.438328 1.019240
14.04368 11.93629 7.52420 0.568216 3.657914 0.098532
11.17290 13.54793 7.61997 0.725429 -3.937886 0.249201
11.95595 11.85726 10.15298 2.125997 -1.221187 -3.108484
16.20285 13.58121 13.33051 -1.786421 2.193635 2.816836
13.63102 14.61616 9.42073 -3.522502 -1.052811 1.198826
16.26917 16.78707 14.08318 -3.382988 0.452463 -0.982860
16.34776 15.65117 11.05643 1.871598 0.670815 3.588495
13.54030 15.32333 12.63769 2.473329 0.930973 -3.202966
14.17110 12.39137 15.48217 1.832982 3.634880 -0.025204
12.02931 14.28394 14.40037 -1.315859 -3.091586 1.996576
2.78171 4.86647 2.92272 -0.256966 -2.614402 0.319382
0.65373 12.32883 1.86326 0.536451 0.615476 -0.235498
5.25607 2.11642 15.97972 0.220982 -2.277682 -0.152275
6.02123 3.95988 7.16966 -3.080302 4.958861 -0.369566
0.61188 11.31182 11.92904 4.222841 0.209217 -0.896086
4.67105 13.55935 16.06221 0.069572 0.037803 0.192364
2.13554 15.34040 9.62298 -1.423017 5.189590 1.187797
8.74958 10.79507 4.58084 0.911962 -3.770099 0.701853
8.65460 2.41338 3.14493 -0.592481 -3.110309 -0.214618
7.56242 14.93064 6.49888 1.714245 -2.224854 0.530100
11.91282 0.96151 1.27441 1.542042 -0.097844 -0.567309
12.55395 6.83188 4.65882 -7.948103 4.907300 -2.724231
13.56312 7.36717 10.09677 0.515975 -1.220183 -0.637160
13.63842 9.58128 11.42984 -3.650376 1.244611 0.683943
2.01865 3.93407 15.49157 -0.736243 1.190783 0.235662
0.80659 8.56641 10.60912 0.936611 -0.214507 1.063338
8.30399 4.36617 7.22004 3.204951 -2.593915 -1.069701
6.30896 10.13605 16.65670 -2.756226 -3.226220 -1.205826
8.18217 16.18200 2.73162 -0.206056 -1.208625 -3.300360
7.96853 16.99655 4.90920 -1.290311 2.180852 1.679268
4.06123 7.05406 9.69950 -1.947660 -0.041288 -0.259950
1.30696 3.16862 11.80039 2.131289 -1.142310 -0.595240
7.41927 6.80155 13.34937 1.809339 0.627675 1.342205
4.86940 9.23903 5.07930 -1.565472 -0.122663 1.110057
2.03252 9.36947 1.27521 -1.708306 -1.602985 0.477541
15.50744 6.31181 7.96829 0.179963 -0.573155 0.546279
1.59235 7.89375 7.66985 -0.891919 -1.239056 -0.297629
1.01793 10.76830 8.69525 -0.469935 0.814090 -0.682706
2.84658 13.68725 9.03068 2.984237 -6.626253 -2.954678
7.43328 10.75432 2.64650 -1.743608 -1.238665 -2.813192
7.04510 11.97008 0.18981 2.339219 4.999844 1.883849
9.76847 12.84076 4.73592 4.313320 5.864721 0.722927
8.09451 15.12835 16.16771 1.387536 -0.949404 0.582232
15.14151 13.10798 2.18771 0.795986 0.724185 -1.129945
5.32802 9.80786 9.85221 -0.223362 1.044154 0.641817
7.01182 12.79074 13.82032 -0.773342 -2.180909 -0.223950
12.11801 14.73146 2.60775 -0.592595 2.222639 0.760306
11.72543 1.30647 7.69592 0.756725 0.113694 -1.267125
0.10029 4.74669 13.15845 -3.066049 1.586812 1.673158
14.17986 6.67699 4.84326 12.870410 -0.787949 1.419107
15.30221 10.50468 12.58128 -0.295265 0.875506 4.675671
12.78612 8.35560 16.47393 0.864975 0.625068 0.001107
11.62517 12.89944 0.35477 0.230120 0.159547 0.519441
3.26866 5.43999 2.15105 0.622424 0.173478 -0.688885
1.70539 12.45502 2.11093 1.541011 -0.635299 -0.253359
4.61899 2.40560 16.83886 0.063178 -0.212595 -0.140013
2.22018 5.58786 3.49709 -0.476349 0.273478 0.683136
0.27282 11.65372 1.10581 0.226329 -1.161890 -1.277653
5.57120 3.01426 15.46070 0.167313 0.323076 -0.260280
6.09429 8.98291 4.65689 0.672399 0.260226 -0.709229
2.26980 10.10472 0.18282 -0.253810 0.835253 -0.074628
15.01926 7.47440 8.52349 0.605681 -0.073385 -0.979664
2.44137 8.88324 7.40774 0.891126 -0.097033 0.060631
2.03257 10.47445 9.57328 0.098221 1.022862 -0.697178
3.98784 12.96371 9.13030 0.753652 -1.462865 -0.667714
6.92479 12.00793 2.87420 -0.384637 -0.507205 0.027549
7.27719 12.54625 1.34212 1.166073 2.647523 0.574123
8.51279 13.23418 4.53389 -0.342275 -0.028767 0.334288
6.98313 15.69135 15.68475 -0.366352 -0.773950 -0.433732
14.44183 12.31343 2.95150 -1.352154 -0.200771 0.765431
5.89251 10.04187 8.65310 0.858615 -0.144106 0.075258
6.87095 13.92873 13.15391 0.289489 0.828679 0.325952
11.94808 13.48862 3.04869 0.639240 -0.475209 -0.028034
10.64892 1.02914 8.42958 -0.029011 -0.123181 0.922818
0.33011 5.84561 12.43042 -0.546209 0.393533 -0.229859
13.54440 5.52039 5.12481 3.665660 -2.287281 1.905844
16.00650 10.26188 11.50949 0.730519 -0.666149 -0.202878
11.50025 8.09929 16.35821 -1.069250 -0.713966 0.576598
11.73870 11.56552 0.27435 0.385384 -0.330418 -0.748330
6.96520 4.06144 6.72355 -1.840711 0.375506 -0.734063
6.03888 3.79623 8.24494 0.986988 2.229759 0.746394
5.55109 3.11034 6.65355 -0.041864 2.026859 -2.385708
16.98626 11.46427 12.73702 -0.491534 1.100420 1.453815
1.39304 12.07335 11.97076 0.437327 0.297245 -0.099278
0.07335 11.42471 11.01548 -0.285689 0.425297 -0.862808
5.73996 13.51552 15.74953 -1.103078 0.289491 0.062496
4.29982 14.60242 16.03422 -0.031226 -0.323400 -0.155189
4.61160 13.20878 0.10440 -0.076297 0.081732 -0.071942
1.48043 14.59502 9.19207 -2.472686 1.245557 0.507840
2.51928 16.01435 8.83837 -0.045357 0.148239 0.098402
2.98484 14.89928 10.15816 0.052349 1.870965 1.874822
7.85505 10.28098 4.27956 -0.283890 -1.198287 1.231833
8.47864 11.46619 5.33829 -1.281362 -0.346001 1.331749
9.16723 11.39333 3.75114 -0.394821 -1.669512 -0.055576
9.56697 2.39111 3.75495 -0.078478 -0.850632 -0.988532
8.81609 1.84940 2.21252 0.704950 0.101794 0.720640
8.42594 3.46299 2.99932 0.708768 0.075541 -0.026242
6.93189 15.50480 7.13308 -1.497717 0.708429 1.490725
7.35071 14.07118 5.84476 -0.457570 -0.587968 0.093675
6.95776 15.45477 5.74193 -0.284839 0.304275 -0.378901
12.62032 1.13099 2.11716 -0.337484 -0.071039 -0.375886
10.93704 1.30301 1.51761 -1.058441 0.349960 0.404678
11.90034 16.89813 1.02232 -0.096530 -0.158574 -0.131125
13.03368 6.07664 3.97705 -3.597660 -0.064591 -2.038931
12.90239 6.75808 5.71227 -3.276867 0.672108 1.420160
11.46412 6.69122 4.67631 -0.870986 -0.561902 0.154563
14.07926 8.27992 9.96257 0.846785 0.385627 -0.669523
12.92059 7.42936 10.97470 -0.457917 -0.448710 -0.392825
14.24448 6.55672 10.21176 0.713054 -0.764229 0.338822
13.41107 10.09618 12.40977 -1.015803 -0.553201 -1.373387
13.80875 8.56058 11.62463 0.254665 -0.548766 0.986778
14.51299 9.99518 10.99700 -0.323230 0.231376 -1.770830
2.24930 4.21374 14.45844 -0.496798 -0.293350 0.369519
2.89351 3.58629 16.01634 0.167055 -0.089573 0.067596
1.26136 3.17761 15.51108 -0.933726 -0.227257 -0.178630
1.36523 7.62458 10.54475 -0.344527 -0.120208 0.272111
16.73942 8.35868 10.68817 -0.250426 -0.146690 0.024813
1.01696 9.07497 9.66000 -0.410366 -0.735040 0.514491
7.86500 5.13660 6.50453 -0.307892 -1.744762 -3.202388
7.70141 4.26487 8.14923 -0.217403 -2.700313 0.777863
9.43262 4.55027 7.39922 1.512874 -3.123556 -1.457903
5.65611 11.04157 16.40831 0.036582 -2.400529 -0.423382
7.35600 10.34547 16.44616 0.212923 -1.641851 -0.635329
5.95757 9.30903 16.05279 -0.236841 -0.604331 -0.487162
8.72639 15.97239 1.80735 -0.054860 -0.263525 -0.440331
8.66987 0.01152 3.20757 0.294141 -0.074044 -0.897957
8.22933 15.31165 3.37225 0.467181 -0.473740 -0.189754
9.01751 16.91987 4.70078 0.661613 -0.290656 0.643121
7.41373 16.14632 4.49690 0.124121 0.616867 0.692528
7.81740 0.05671 5.97352 0.102174 0.240897 0.509069
4.82819 6.32001 9.81727 0.132439 -0.485577 0.427677
4.45966 7.89339 9.13384 -0.330757 -0.094769 0.170149
3.67361 7.34775 10.68228 0.092453 0.165811 -0.006121
1.42527 2.08996 11.66725 0.349033 0.145954 -0.147643
1.60947 3.36541 12.84662 0.186258 -0.397709 -0.743265
0.27746 3.44744 11.62023 0.108823 -0.566139 -0.604938
6.56386 6.89995 14.04038 0.690119 0.002746 -0.545974
7.43915 7.53415 12.52559 0.795338 -0.673423 0.669954
7.42557 5.85444 12.89485 0.146749 -1.403255 -0.375437
-----------------------------------------------------------------------------------
total drift: 0.040123 0.035645 -0.057468
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.5838583362 eV
energy without entropy= -1802.5401920007 energy(sigma->0) = -1802.56930289
d Force = 0.5430759E-01[ 0.543E-01, 0.544E-01] d Energy = 0.5432275E-01-0.152E-04
d Force =-0.1509048E-01[-0.152E-01,-0.149E-01] d Ewald =-0.1509059E-01 0.110E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.49E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 159 -------------------------------------------
--------------------------------------------
Iteration 159( 1) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 159( 2) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 159( 3) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 159( 4) number of electron 1312.0000258 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.0374724 -506.4349819 -542.7437951 -5.3936430 -4.0739000 37.5508023
in kB -173.5026210 -165.1533986 -176.9940575 -1.7589197 -1.3285386 12.2456837
external PRESSURE = -171.8833590 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.66 kB
total pressure = -168.22 kB
Total+kin. -169.770 -161.303 -173.592 -2.174 -1.004 12.325
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12483 1.33841 16.78565 0.173347 -0.634798 0.025191
4.13584 1.63304 6.54934 -2.154340 -0.884900 -1.387842
1.37743 3.74652 1.97385 -1.174069 -0.290611 -0.694606
4.15764 4.05796 4.13511 0.912133 0.477448 1.287066
1.77544 1.76807 8.61878 -0.027950 0.945379 0.073784
4.08800 1.03135 14.66395 -0.935732 -0.750669 -1.340207
2.40383 4.12836 10.64647 0.774570 0.954072 -1.643303
4.57620 3.98487 13.03153 0.297217 -0.061517 -0.414442
1.39686 5.47933 16.38819 -1.165540 1.085323 0.693555
4.99701 5.44422 6.84246 -2.509597 1.460115 -1.091407
0.97860 10.59883 2.66091 -0.648263 -0.120483 2.249149
3.99539 10.73443 3.83874 -1.167066 1.012760 -1.810656
2.63203 6.34922 8.69372 0.754705 -2.410850 -0.128560
3.99914 6.59739 15.27469 -0.769166 0.319266 0.503273
1.39691 9.61801 12.04354 1.185377 -0.658700 1.745136
4.21331 9.19235 13.34108 -0.236500 0.337525 -0.648091
1.24165 13.26306 0.27336 -0.182096 1.178287 -0.986481
4.01064 13.25845 5.88192 -1.382169 -0.484395 -0.214110
1.52527 15.85447 2.12485 -0.311139 0.219495 -0.103361
4.10070 16.17323 4.30043 -0.317112 0.066622 -0.388935
1.48906 12.63324 7.77388 -0.659422 -0.286055 -3.250629
3.63348 12.44792 15.00146 -1.572386 -0.839041 -1.393724
1.20626 16.34058 10.87235 -2.773078 2.483028 2.555472
3.83310 15.29737 12.83473 -0.654618 -0.125403 0.251153
6.87634 1.21279 16.74755 0.861651 -0.859124 0.186738
8.16569 2.78516 6.40525 1.753027 -4.869296 -1.476752
7.01201 3.81109 2.00322 -0.647629 0.330440 -1.020708
10.05673 4.15640 4.24668 0.587148 -0.110583 -0.406206
6.64788 1.48691 8.77529 0.965994 -1.163200 1.306699
9.64202 1.56092 14.56449 0.075621 0.112472 -0.383762
7.18962 3.98526 11.03459 0.119991 -0.629759 0.462250
9.97894 4.17268 12.52837 0.296536 0.344605 0.189347
6.73062 6.66282 0.02256 0.719640 -0.260664 0.598977
9.77641 6.67550 6.79545 1.823452 2.848968 -0.227668
6.05768 9.64936 1.45723 -2.184908 -1.561562 0.362829
10.02143 9.58421 5.20963 1.007561 -0.447844 0.504519
7.09504 6.38573 8.92852 -1.859217 1.547431 1.366793
8.98765 7.03054 14.35722 2.030963 -0.055434 0.729648
6.78111 9.00701 11.19256 2.156849 0.114795 0.614897
9.74104 9.99943 12.45415 0.136714 -0.292167 -0.547699
8.04847 13.04876 15.66917 2.404146 0.997699 -0.808646
10.01604 12.21635 6.76660 0.448468 -0.230714 2.838035
6.37777 16.55787 2.34530 -1.562453 0.393089 -1.310909
7.28134 1.58641 4.11712 -1.970577 -0.019079 0.045086
7.09452 13.61240 7.76573 0.346559 -1.819961 1.837591
10.46552 13.17257 13.93821 0.114779 -0.225984 0.256188
6.57913 15.69561 10.38915 0.723405 -0.891032 -0.483138
9.59308 15.91965 12.30717 0.423963 -0.350224 0.013162
12.48510 1.94915 16.78127 0.833705 1.006436 -1.357977
16.02584 1.43765 6.61646 0.296530 -0.093922 0.293225
12.97180 4.36939 2.17129 -0.667826 -0.470616 -1.630498
15.86338 3.83955 4.27393 1.269977 -0.262882 0.302009
13.43924 1.47103 8.94965 1.375281 0.180645 2.360854
15.24568 1.38153 14.75978 -0.699478 -0.541256 0.056502
12.79680 4.42473 10.67402 -0.648184 0.437323 -0.257250
14.98601 4.45704 13.25798 -2.370802 0.696973 0.219247
13.59087 7.26222 1.11602 0.656147 -0.902871 1.186897
15.95649 6.65047 5.90805 4.210747 0.591093 0.220813
12.95656 8.57951 4.05975 0.085239 4.158987 -2.349659
15.87573 9.80183 4.92872 0.608107 -0.321143 -0.971088
12.46845 7.05559 8.59735 -4.012415 2.335742 2.446414
15.51192 6.68328 15.65205 -0.394532 -0.348783 0.195315
12.18846 9.87561 10.26963 -2.330362 0.342921 -2.884156
16.31460 9.70894 14.26964 2.199261 -1.314970 2.296718
13.00950 13.74196 15.99099 1.301899 0.148366 -1.221948
15.55943 12.86973 6.47613 0.202312 0.638737 -0.053355
14.10178 14.92470 1.84100 0.262463 0.839635 -0.601392
16.05273 15.64017 4.31723 0.032039 -0.267485 -1.109575
12.71239 12.95846 8.67405 -0.696739 0.016875 0.380151
15.96003 12.85820 15.13187 0.246260 -0.361126 0.256093
12.74333 15.72367 10.85407 0.375610 0.540302 0.250519
15.55658 15.38923 12.82190 0.338532 -0.067968 -1.009038
0.33766 16.97284 1.02568 3.879296 0.433190 -0.155780
3.19568 3.00160 5.51186 3.783557 -1.122501 -0.589541
2.26040 2.50829 0.79596 -4.036761 -0.392603 0.842623
4.97372 5.57630 4.98595 -1.470531 -2.674821 1.958761
5.56139 2.98489 3.19627 -1.209556 7.061190 -0.482457
2.81792 0.57725 7.54366 0.203023 4.130191 0.337233
0.40384 2.59633 7.47707 0.051027 -3.884235 0.555078
0.91759 1.10120 10.22106 2.064707 -2.485949 -2.767794
3.98540 2.09291 12.97933 1.323199 1.948532 3.157332
3.04221 3.05464 9.23679 -3.836978 -0.947147 1.392767
4.06613 4.69022 14.77877 3.061257 3.325617 -3.341054
6.49364 4.10838 12.84413 -2.865142 -0.742833 -3.223912
3.80491 4.98185 11.62794 -0.738947 -3.932159 1.404359
2.19001 0.49680 15.28620 1.360070 2.513641 1.927594
16.54163 2.37269 15.99001 0.195259 -3.986121 -0.830769
0.42334 4.96791 0.90928 3.877374 -1.197503 -0.693664
4.81875 12.47198 4.30485 -3.007597 -1.140345 2.261858
4.24698 10.17397 1.99049 3.652096 0.763518 2.686792
2.09195 10.81467 4.20731 1.895494 -0.925129 -3.823286
3.25067 5.10989 7.45250 2.535067 3.277982 0.842913
1.46431 5.48690 9.85729 3.720988 -1.058742 -0.726824
3.10123 7.78063 14.06587 4.668972 0.004633 1.165001
4.72243 10.71359 14.65651 -3.490866 -0.034465 -2.344127
5.83703 8.26790 12.69495 -3.275176 4.678270 -1.901408
3.28449 9.88990 11.90747 -1.498317 -2.133244 3.579894
2.90973 6.55029 16.79915 -0.192251 -1.667942 -3.805784
0.31340 6.41666 15.16464 -1.782709 -0.535306 4.505119
3.33934 15.05879 5.60926 3.111515 -1.122587 -2.324776
2.45024 14.64820 0.89870 -3.924524 -0.183348 1.285045
5.13858 0.54038 5.29143 -4.357737 -0.981981 1.279785
5.28022 15.28109 3.15026 -0.466798 3.822787 1.078232
2.75460 0.01313 3.15337 0.366048 -3.845910 0.299471
2.36047 12.28310 6.13317 2.002990 2.985285 2.754257
16.84011 13.64652 7.62866 1.034285 -3.309030 -1.847346
3.09608 13.45102 13.37585 2.175600 1.425451 1.657388
4.92258 16.28234 14.17513 -3.749524 1.300834 -1.780921
4.86195 14.87239 11.14331 0.969721 2.181299 1.768389
2.21430 16.42289 12.53893 1.363092 -2.317766 -2.535385
2.05704 11.95401 16.04240 2.211463 3.625663 0.393524
16.70588 14.03794 16.42638 1.601427 -3.923890 -1.229172
6.17233 16.63314 0.51990 1.168065 3.150910 1.986292
9.56268 2.59759 5.26411 -0.722002 2.922352 4.208559
7.90353 2.31366 1.09340 -5.070035 0.401320 -4.198535
10.90923 5.49863 5.57723 -3.854666 -1.000526 0.429325
11.54388 3.33379 3.09614 0.809158 3.595102 0.249800
8.43404 4.95499 3.12374 0.258088 0.140838 0.292850
8.18490 1.43626 7.69508 -3.172741 2.416897 0.054188
5.29593 2.54280 7.90951 -2.003281 -10.037178 2.944537
5.98457 16.76777 8.90891 2.376524 1.316335 2.520472
8.83054 2.87050 13.42906 4.039364 -0.033399 0.452649
7.17964 2.09352 10.55990 -1.166597 2.855313 -2.614120
10.41320 5.75066 13.71922 -2.975624 -0.756770 -1.084302
11.67236 3.31887 11.87501 -1.218022 3.759183 -0.892132
8.97347 4.70599 11.01759 -2.116239 -2.584050 2.879934
8.15684 0.52258 15.38289 0.559759 3.906733 0.871198
6.13696 4.84051 0.50593 2.489772 2.213216 1.329256
8.95545 7.96350 5.66881 3.775452 0.316448 1.391217
6.46244 7.75800 1.65114 -0.221726 1.197600 -3.380985
10.80208 10.47275 6.67121 -2.660360 1.653893 -2.163855
11.26616 9.37695 3.68822 1.123493 -1.119559 3.862758
8.47780 5.58676 7.81939 1.510008 14.155961 7.200723
5.79182 7.00579 7.72151 1.624305 -3.590806 0.060940
6.14102 4.99925 9.87179 4.248922 -0.063690 1.186978
9.69422 8.94923 14.21116 -0.929041 -1.388535 -2.566200
7.89390 7.70005 10.21436 -3.535981 -0.204644 -0.688796
10.89194 11.70099 12.64753 -2.828729 -0.301743 2.336899
10.59832 9.00914 11.05214 0.989466 3.902844 1.721592
7.91836 10.46221 11.85934 1.483625 -3.939580 -0.073515
8.62990 6.65498 16.33772 -2.955045 0.832356 -1.846157
5.69589 7.35787 15.60646 -2.104313 -3.064211 2.259010
6.71404 2.66775 5.42968 4.205017 -2.644899 -1.801316
5.95911 1.14914 3.00765 2.994463 -6.168294 -0.695575
8.21929 12.02035 7.51799 1.083920 3.288818 -0.765372
5.12421 13.11519 7.61215 1.572214 0.589102 -2.604885
9.08596 14.33340 13.26516 4.309263 1.373966 -1.151408
7.57173 14.23288 9.61429 -3.139173 1.684743 -1.729972
10.64536 0.24033 13.45971 -4.032433 0.176288 0.020758
10.75637 15.37174 10.79857 1.581533 1.733590 3.069337
7.79987 16.73146 11.66703 0.782356 -3.536259 -1.261005
9.76860 12.43340 15.46661 -2.018782 2.107749 -2.997296
14.91770 2.59231 5.48812 3.783996 0.319155 -0.258199
13.57527 3.43681 0.49482 -3.131350 -0.787162 1.858952
16.95246 5.10800 5.28621 -3.631732 -0.006388 -0.965301
0.11110 2.79372 3.14322 -0.217674 3.907171 -0.056224
14.55272 4.95700 3.27741 -0.706525 -3.988630 -1.016576
14.96996 0.54095 8.06560 -0.800862 3.736063 -1.409682
13.04208 0.66117 10.66261 0.511498 -2.357784 -2.962669
14.62273 2.52390 13.27131 2.054792 1.700976 2.922337
13.77319 3.38968 9.23265 -2.149750 -1.824881 2.388031
14.33028 5.37080 14.80852 3.271307 0.847451 -1.176834
14.17298 5.35336 11.70590 -1.144443 -4.237774 1.354278
13.59438 0.74444 15.68649 1.457664 3.892276 0.034450
10.82700 2.62545 15.86353 0.699041 -3.214280 -1.185051
12.24262 6.00427 1.66510 4.159308 -0.887117 0.493749
16.88332 8.34034 5.74039 -4.011359 0.356823 -1.707221
14.02189 8.52475 2.48339 -3.224121 -2.554898 0.588021
16.58253 11.57591 5.45157 -3.696114 -1.005539 1.459107
16.25577 9.74199 3.09359 2.540739 1.870252 3.250230
13.95916 9.60430 5.33413 1.519447 -1.424499 -3.227781
10.73157 7.61590 8.16448 -0.461233 -3.535427 -3.674249
11.62483 5.77272 9.82055 3.127342 -2.664062 -0.007432
15.02589 8.54166 15.24406 4.066814 -1.131254 -1.508312
12.60513 9.01852 8.58948 -0.818659 0.860074 3.134509
16.92366 11.19966 15.34052 -3.819934 0.303667 -2.416221
0.84596 8.80246 13.65365 -2.195487 3.267822 -1.345704
15.20774 6.41688 0.51663 -2.699059 2.499323 -2.232080
14.83960 14.33956 5.32049 3.531664 -0.575674 0.610733
13.96557 15.20120 16.92559 -1.492412 -2.725286 1.245249
16.95495 0.05617 5.49098 -3.501891 0.028512 0.085300
0.48598 14.74355 3.40724 -0.407986 4.083016 -0.514498
15.00165 16.35495 2.83772 0.298572 -3.437954 1.019344
14.04363 11.93636 7.52422 0.567855 3.657260 0.098851
11.17290 13.54789 7.61995 0.724893 -3.937996 0.249831
11.95604 11.85729 10.15302 2.125523 -1.221074 -3.108830
16.20285 13.58126 13.33056 -1.786573 2.193726 2.816169
13.63095 14.61614 9.42069 -3.522354 -1.053080 1.199056
16.26910 16.78710 14.08310 -3.382901 0.452529 -0.982452
16.34774 15.65125 11.05643 1.871304 0.670350 3.589030
13.54031 15.32339 12.63762 2.473167 0.930587 -3.202755
14.17110 12.39140 15.48219 1.833334 3.634944 -0.025736
12.02928 14.28392 14.40037 -1.315937 -3.091432 1.995563
2.78177 4.86644 2.92274 -0.258156 -2.613213 0.317906
0.65384 12.32886 1.86326 0.536654 0.612704 -0.237320
5.25609 2.11637 15.97973 0.218389 -2.276659 -0.149662
6.02124 3.96006 7.16960 -3.086635 4.952286 -0.367076
0.61197 11.31184 11.92903 4.229089 0.208139 -0.902090
4.67100 13.55934 16.06212 0.072195 0.041608 0.195349
2.13551 15.34050 9.62301 -1.418475 5.189725 1.189349
8.74963 10.79497 4.58089 0.914646 -3.771225 0.695223
8.65463 2.41330 3.14486 -0.590146 -3.110426 -0.214048
7.56244 14.93059 6.49886 1.712180 -2.225559 0.524512
11.91286 0.96152 1.27439 1.547543 -0.099589 -0.566902
12.55377 6.83185 4.65876 -7.948480 4.898960 -2.717555
13.56314 7.36715 10.09682 0.508053 -1.222721 -0.636634
13.63839 9.58126 11.42981 -3.653940 1.250103 0.689901
2.01864 3.93406 15.49150 -0.737226 1.193978 0.236523
0.80655 8.56642 10.60916 0.937146 -0.217114 1.060826
8.30406 4.36614 7.22005 3.208918 -2.581133 -1.065232
6.30897 10.13596 16.65668 -2.759418 -3.220631 -1.204996
8.18217 16.18207 2.73160 -0.206291 -1.211107 -3.303065
7.96852 16.99645 4.90929 -1.293723 2.183168 1.675640
4.06126 7.05402 9.69955 -1.951366 -0.039093 -0.260421
1.30706 3.16866 11.80032 2.132576 -1.143435 -0.590623
7.41921 6.80149 13.34940 1.809774 0.635116 1.343899
4.86946 9.23904 5.07925 -1.567485 -0.122233 1.111037
2.03255 9.36943 1.27529 -1.708487 -1.601656 0.476070
15.50741 6.31178 7.96830 0.179144 -0.568415 0.548404
1.59235 7.89375 7.66984 -0.891466 -1.239047 -0.297456
1.01790 10.76829 8.69522 -0.466050 0.813691 -0.679642
2.84665 13.68722 9.03065 2.988029 -6.625787 -2.951329
7.43329 10.75434 2.64650 -1.744609 -1.234051 -2.810921
7.04511 11.97011 0.18979 2.335963 4.994430 1.881361
9.76850 12.84077 4.73595 4.312943 5.862607 0.723487
8.09449 15.12839 16.16772 1.387275 -0.949700 0.582016
15.14148 13.10798 2.18763 0.798690 0.726071 -1.132473
5.32796 9.80785 9.85223 -0.222108 1.044007 0.640215
7.01187 12.79071 13.82036 -0.772845 -2.182596 -0.223505
12.11798 14.73149 2.60772 -0.591604 2.222800 0.760049
11.72544 1.30652 7.69591 0.756428 0.114050 -1.266974
0.10028 4.74674 13.15848 -3.062594 1.584665 1.672141
14.17994 6.67697 4.84328 12.865567 -0.785844 1.422779
15.30226 10.50468 12.58131 -0.299920 0.877498 4.676513
12.78614 8.35557 16.47394 0.867793 0.625678 0.001168
11.62522 12.89947 0.35476 0.230548 0.158547 0.518593
3.26842 5.44017 2.15102 0.622913 0.172728 -0.688364
1.70563 12.45494 2.11078 1.539592 -0.635933 -0.253762
4.61899 2.40547 16.83904 0.065085 -0.213057 -0.143125
2.22010 5.58777 3.49704 -0.476411 0.273330 0.683775
0.27334 11.65340 1.10574 0.227720 -1.159775 -1.276093
5.57112 3.01422 15.46065 0.167228 0.323184 -0.259795
6.09421 8.98292 4.65671 0.674683 0.259683 -0.710140
2.26958 10.10490 0.18293 -0.253763 0.834079 -0.073950
15.01935 7.47466 8.52356 0.607235 -0.078091 -0.981357
2.44145 8.88318 7.40779 0.891092 -0.096745 0.060588
2.03291 10.47465 9.57323 0.094175 1.022822 -0.699789
3.98801 12.96341 9.13008 0.748429 -1.460858 -0.668560
6.92473 12.00817 2.87409 -0.383147 -0.511113 0.026950
7.27722 12.54648 1.34194 1.166070 2.647209 0.575058
8.51283 13.23413 4.53387 -0.343108 -0.028485 0.334340
6.98298 15.69106 15.68470 -0.366312 -0.773212 -0.433457
14.44197 12.31342 2.95133 -1.354345 -0.203115 0.767857
5.89247 10.04190 8.65306 0.857820 -0.144396 0.076782
6.87060 13.92852 13.15382 0.289321 0.830310 0.325360
11.94817 13.48864 3.04861 0.639136 -0.475364 -0.028145
10.64898 1.02881 8.42952 -0.028772 -0.123328 0.922693
0.32977 5.84570 12.43038 -0.545741 0.393568 -0.230167
13.54481 5.52019 5.12516 3.662515 -2.277940 1.903573
16.00655 10.26193 11.50972 0.732831 -0.667452 -0.207734
11.50041 8.09899 16.35810 -1.071268 -0.714607 0.576182
11.73896 11.56554 0.27417 0.385074 -0.328956 -0.748174
6.96492 4.06138 6.72324 -1.833598 0.377369 -0.734637
6.03861 3.79662 8.24495 0.985853 2.226991 0.743732
5.55111 3.11067 6.65315 -0.042923 2.027147 -2.380070
16.98682 11.46453 12.73701 -0.499355 1.101290 1.463081
1.39321 12.07334 11.97064 0.437469 0.296371 -0.099649
0.07332 11.42493 11.01566 -0.287016 0.425219 -0.865130
5.74005 13.51561 15.74953 -1.106042 0.289745 0.062813
4.29966 14.60252 16.03447 -0.029846 -0.326908 -0.155748
4.61162 13.20862 0.10433 -0.076225 0.082044 -0.073279
1.48028 14.59524 9.19208 -2.469988 1.244554 0.507557
2.51938 16.01459 8.83845 -0.046765 0.145996 0.100218
2.98488 14.89977 10.15863 0.047845 1.869160 1.868513
7.85502 10.28098 4.27986 -0.285688 -1.199290 1.228616
8.47857 11.46596 5.33811 -1.282423 -0.339147 1.338668
9.16727 11.39336 3.75122 -0.395274 -1.670635 -0.055462
9.56700 2.39093 3.75497 -0.079122 -0.851918 -0.988215
8.81616 1.84912 2.21250 0.704240 0.104378 0.722059
8.42638 3.46311 2.99966 0.705582 0.074068 -0.029666
6.93188 15.50471 7.13304 -1.498489 0.708658 1.491272
7.35072 14.07089 5.84485 -0.457241 -0.584782 0.095405
6.95767 15.45478 5.74180 -0.282019 0.301207 -0.375627
12.62053 1.13097 2.11717 -0.340394 -0.071582 -0.378658
10.93720 1.30320 1.51739 -1.061575 0.350611 0.406324
11.90034 16.89811 1.02227 -0.096843 -0.156950 -0.130509
13.03336 6.07641 3.97673 -3.594949 -0.058431 -2.029034
12.90189 6.75837 5.71254 -3.275551 0.671938 1.406929
11.46385 6.69116 4.67648 -0.865099 -0.559818 0.149928
14.07920 8.27973 9.96259 0.850044 0.391594 -0.669656
12.92042 7.42934 10.97465 -0.456889 -0.447773 -0.393039
14.24430 6.55668 10.21191 0.715351 -0.766531 0.338749
13.41076 10.09623 12.40984 -1.013143 -0.553874 -1.375920
13.80902 8.56083 11.62484 0.254699 -0.556396 0.986895
14.51274 9.99518 10.99692 -0.317152 0.234933 -1.772156
2.24918 4.21389 14.45841 -0.495809 -0.293555 0.368973
2.89339 3.58640 16.01642 0.169373 -0.090610 0.067637
1.26139 3.17765 15.51101 -0.935161 -0.228842 -0.178629
1.36531 7.62463 10.54438 -0.345566 -0.119333 0.274199
16.73937 8.35853 10.68807 -0.249605 -0.146465 0.024929
1.01701 9.07482 9.65998 -0.410809 -0.732881 0.514252
7.86473 5.13640 6.50393 -0.301564 -1.746588 -3.191485
7.70124 4.26412 8.14928 -0.210149 -2.692635 0.772112
9.43330 4.54994 7.39888 1.498194 -3.118688 -1.456735
5.65570 11.04140 16.40803 0.042197 -2.402681 -0.420577
7.35599 10.34529 16.44590 0.212018 -1.640491 -0.634719
5.95743 9.30880 16.05303 -0.236219 -0.604185 -0.487673
8.72646 15.97244 1.80734 -0.055770 -0.263769 -0.439990
8.67009 0.01141 3.20738 0.294811 -0.070734 -0.894354
8.22932 15.31169 3.37215 0.467282 -0.474648 -0.188821
9.01746 16.91979 4.70106 0.664182 -0.291399 0.641187
7.41356 16.14634 4.49691 0.124714 0.616514 0.692208
7.81728 0.05671 5.97351 0.101501 0.240786 0.511837
4.82817 6.32007 9.81732 0.135126 -0.488552 0.428030
4.45961 7.89318 9.13361 -0.330422 -0.093552 0.171344
3.67352 7.34764 10.68234 0.093323 0.166541 -0.007248
1.42524 2.08994 11.66741 0.348246 0.146052 -0.148984
1.60988 3.36514 12.84659 0.184326 -0.395630 -0.743662
0.27763 3.44754 11.62016 0.105540 -0.565199 -0.604484
6.56392 6.89998 14.04061 0.690143 0.003572 -0.548362
7.43959 7.53381 12.52531 0.792656 -0.672438 0.671444
7.42550 5.85454 12.89494 0.146521 -1.410504 -0.377496
-----------------------------------------------------------------------------------
total drift: 0.039680 0.037920 -0.059417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.6384684488 eV
energy without entropy= -1802.5950670319 energy(sigma->0) = -1802.62400131
d Force = 0.5460379E-01[ 0.545E-01, 0.547E-01] d Energy = 0.5461011E-01-0.632E-05
d Force =-0.1477282E-01[-0.149E-01,-0.146E-01] d Ewald =-0.1477311E-01 0.291E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.49E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 160 -------------------------------------------
--------------------------------------------
Iteration 160( 1) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 160( 2) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 160( 3) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 160( 4) number of electron 1312.0000259 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.1203282 -506.5371112 -542.8197752 -5.3815612 -4.0876961 37.5329696
in kB -173.5296411 -165.1867039 -177.0188354 -1.7549797 -1.3330377 12.2398683
external PRESSURE = -171.9117268 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.67 kB
total pressure = -168.24 kB
Total+kin. -169.786 -161.320 -173.608 -2.173 -1.007 12.321
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12485 1.33834 16.78567 0.173386 -0.633584 0.024632
4.13580 1.63303 6.54935 -2.151669 -0.883951 -1.386093
1.37739 3.74649 1.97385 -1.173739 -0.290880 -0.694403
4.15762 4.05797 4.13508 0.913655 0.476527 1.287236
1.77544 1.76808 8.61883 -0.028164 0.944882 0.073439
4.08795 1.03134 14.66396 -0.935374 -0.750770 -1.339685
2.40383 4.12831 10.64646 0.775704 0.955184 -1.644576
4.57614 3.98489 13.03148 0.297745 -0.061526 -0.413823
1.39688 5.47932 16.38823 -1.166092 1.084649 0.692222
4.99703 5.44420 6.84242 -2.510496 1.462180 -1.091673
0.97858 10.59885 2.66091 -0.647778 -0.120853 2.250465
3.99541 10.73444 3.83874 -1.167136 1.013154 -1.811350
2.63205 6.34927 8.69373 0.754411 -2.412451 -0.128474
3.99916 6.59742 15.27468 -0.768931 0.318124 0.502865
1.39686 9.61798 12.04350 1.186306 -0.658066 1.745675
4.21332 9.19232 13.34111 -0.237031 0.337739 -0.649677
1.24162 13.26305 0.27334 -0.180761 1.178428 -0.986391
4.01067 13.25843 5.88189 -1.382346 -0.484085 -0.214120
1.52523 15.85447 2.12483 -0.309411 0.220357 -0.103625
4.10063 16.17320 4.30042 -0.316449 0.066558 -0.388911
1.48908 12.63324 7.77383 -0.661598 -0.285213 -3.250155
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2.24906 4.21404 14.45838 -0.494860 -0.293818 0.368552
2.89327 3.58652 16.01650 0.171519 -0.091630 0.067604
1.26141 3.17769 15.51095 -0.936470 -0.230285 -0.178614
1.36539 7.62468 10.54402 -0.346642 -0.118467 0.276252
16.73932 8.35839 10.68796 -0.248714 -0.146244 0.025035
1.01706 9.07466 9.65997 -0.411262 -0.730678 0.514002
7.86446 5.13620 6.50333 -0.294730 -1.748925 -3.180094
7.70108 4.26337 8.14934 -0.202741 -2.684950 0.765976
9.43398 4.54961 7.39853 1.483175 -3.113706 -1.455607
5.65528 11.04122 16.40774 0.048223 -2.404945 -0.417820
7.35599 10.34511 16.44563 0.210121 -1.639350 -0.634063
5.95728 9.30858 16.05328 -0.235812 -0.603966 -0.487658
8.72653 15.97249 1.80733 -0.056676 -0.264020 -0.439938
8.67031 0.01130 3.20720 0.295449 -0.067253 -0.890702
8.22931 15.31173 3.37204 0.467326 -0.475514 -0.187836
9.01741 16.91971 4.70134 0.666833 -0.292105 0.639380
7.41340 16.14637 4.49692 0.125608 0.616502 0.692059
7.81716 0.05670 5.97350 0.100938 0.240680 0.514215
4.82815 6.32013 9.81738 0.137795 -0.491490 0.428370
4.45956 7.89297 9.13337 -0.330111 -0.092355 0.172532
3.67343 7.34753 10.68240 0.094174 0.167259 -0.008465
1.42521 2.08991 11.66756 0.347905 0.146580 -0.150467
1.61030 3.36486 12.84656 0.182017 -0.393600 -0.744637
0.27781 3.44764 11.62009 0.103613 -0.564588 -0.603742
6.56398 6.90001 14.04084 0.690241 0.004405 -0.550740
7.44003 7.53347 12.52502 0.789924 -0.671579 0.672891
7.42543 5.85464 12.89504 0.146329 -1.417541 -0.379509
-----------------------------------------------------------------------------------
total drift: 0.040479 0.033505 -0.056264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.6933402490 eV
energy without entropy= -1802.6493296793 energy(sigma->0) = -1802.67867006
d Force = 0.5489821E-01[ 0.548E-01, 0.550E-01] d Energy = 0.5487180E-01 0.264E-04
d Force =-0.1446298E-01[-0.146E-01,-0.143E-01] d Ewald =-0.1446314E-01 0.160E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.49E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 161 -------------------------------------------
--------------------------------------------
Iteration 161( 1) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 161( 2) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 161( 3) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 161( 4) number of electron 1312.0000260 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.1895999 -506.5974845 -542.8873336 -5.3716315 -4.1025623 37.4985123
in kB -173.5522313 -165.2063923 -177.0408668 -1.7517415 -1.3378857 12.2286315
external PRESSURE = -171.9331634 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.69 kB
total pressure = -168.25 kB
Total+kin. -169.797 -161.324 -173.622 -2.172 -1.010 12.312
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12486 1.33828 16.78568 0.173444 -0.632037 0.024041
4.13576 1.63302 6.54936 -2.148907 -0.882711 -1.384653
1.37734 3.74646 1.97385 -1.173151 -0.290896 -0.694158
4.15760 4.05798 4.13505 0.914788 0.476290 1.287497
1.77544 1.76809 8.61888 -0.028511 0.944172 0.073577
4.08790 1.03133 14.66396 -0.934989 -0.750827 -1.338999
2.40384 4.12827 10.64645 0.776704 0.956564 -1.645775
4.57608 3.98490 13.03143 0.298393 -0.061529 -0.412959
1.39689 5.47931 16.38828 -1.166486 1.083832 0.691212
4.99705 5.44417 6.84238 -2.511240 1.464222 -1.092363
0.97857 10.59887 2.66091 -0.647012 -0.121682 2.251916
3.99543 10.73446 3.83875 -1.167246 1.013178 -1.811859
2.63208 6.34931 8.69374 0.754155 -2.413917 -0.128471
3.99917 6.59745 15.27468 -0.768994 0.316919 0.502625
1.39680 9.61795 12.04346 1.187091 -0.657445 1.746369
4.21333 9.19228 13.34114 -0.237342 0.337839 -0.650962
1.24159 13.26304 0.27332 -0.179427 1.178459 -0.986439
4.01070 13.25842 5.88186 -1.382310 -0.484119 -0.214039
1.52520 15.85446 2.12480 -0.307675 0.221292 -0.104010
4.10055 16.17318 4.30041 -0.315439 0.066335 -0.389084
1.48910 12.63324 7.77378 -0.661234 -0.284531 -3.248927
3.63357 12.44798 15.00146 -1.574040 -0.840321 -1.396145
1.20630 16.34058 10.87236 -2.776035 2.484188 2.557118
3.83298 15.29748 12.83479 -0.653676 -0.125305 0.250756
6.87623 1.21281 16.74758 0.862829 -0.859257 0.186426
8.16570 2.78509 6.40516 1.754788 -4.867080 -1.471238
7.01202 3.81103 2.00317 -0.644193 0.329468 -1.019172
10.05665 4.15640 4.24663 0.587633 -0.109275 -0.405069
6.64778 1.48688 8.77538 0.964501 -1.159496 1.302149
9.64196 1.56099 14.56448 0.073936 0.111051 -0.383868
7.18961 3.98528 11.03461 0.120089 -0.631051 0.462104
9.97901 4.17268 12.52834 0.296662 0.345328 0.189796
6.73062 6.66283 0.02256 0.721333 -0.260083 0.599927
9.77640 6.67559 6.79544 1.817621 2.844849 -0.226271
6.05763 9.64933 1.45730 -2.181583 -1.560114 0.361567
10.02140 9.58421 5.20974 1.009687 -0.447695 0.502825
7.09504 6.38576 8.92865 -1.856379 1.542310 1.361183
8.98756 7.03051 14.35728 2.031661 -0.057531 0.732276
6.78112 9.00699 11.19254 2.155066 0.114948 0.616419
9.74109 9.99935 12.45405 0.135041 -0.294811 -0.547103
8.04849 13.04875 15.66927 2.400165 1.000289 -0.807352
10.01604 12.21639 6.76680 0.447541 -0.232276 2.834194
6.37772 16.55786 2.34529 -1.562088 0.393465 -1.311591
7.28136 1.58645 4.11714 -1.969668 -0.022605 0.044008
7.09447 13.61226 7.76576 0.347359 -1.819138 1.836574
10.46558 13.17266 13.93810 0.108340 -0.227477 0.253397
6.57920 15.69569 10.38913 0.724449 -0.891669 -0.482148
9.59303 15.91958 12.30721 0.425455 -0.347672 0.010610
12.48510 1.94916 16.78121 0.835811 1.010104 -1.361533
16.02591 1.43761 6.61642 0.295302 -0.092846 0.295929
12.97174 4.36935 2.17123 -0.668051 -0.466989 -1.629811
15.86337 3.83953 4.27398 1.270858 -0.261485 0.301425
13.43929 1.47098 8.94959 1.374210 0.180322 2.361555
15.24568 1.38151 14.75970 -0.698035 -0.538252 0.055324
12.79679 4.42482 10.67401 -0.649042 0.436101 -0.258178
14.98598 4.45700 13.25799 -2.370499 0.696798 0.221038
13.59098 7.26227 1.11607 0.654813 -0.903235 1.186816
15.95656 6.65058 5.90810 4.206889 0.589200 0.217736
12.95659 8.57959 4.05987 0.082907 4.151419 -2.349849
15.87583 9.80173 4.92875 0.604878 -0.321535 -0.971012
12.46831 7.05568 8.59733 -4.009135 2.335069 2.446277
15.51196 6.68330 15.65199 -0.395597 -0.348784 0.197448
12.18844 9.87564 10.26959 -2.329347 0.343174 -2.885069
16.31469 9.70892 14.26959 2.197428 -1.317486 2.295626
13.00952 13.74194 15.99095 1.303455 0.148940 -1.227577
15.55944 12.86967 6.47611 0.203898 0.636242 -0.048289
14.10185 14.92467 1.84094 0.267930 0.842290 -0.601916
16.05277 15.64015 4.31731 0.037916 -0.268450 -1.104786
12.71231 12.95848 8.67413 -0.695556 0.017798 0.380096
15.95996 12.85816 15.13184 0.254848 -0.361831 0.253098
12.74337 15.72365 10.85405 0.375150 0.540768 0.249495
15.55659 15.38924 12.82192 0.338136 -0.064936 -1.012022
0.33768 16.97285 1.02576 3.878505 0.431504 -0.155354
3.19579 3.00170 5.51192 3.782646 -1.122891 -0.589535
2.26024 2.50826 0.79586 -4.035697 -0.393265 0.842700
4.97370 5.57612 4.98599 -1.471245 -2.673108 1.956579
5.56124 2.98503 3.19635 -1.209683 7.056511 -0.481344
2.81795 0.57730 7.54363 0.203470 4.131057 0.336551
0.40385 2.59618 7.47721 0.051118 -3.883485 0.553961
0.91752 1.10113 10.22104 2.065836 -2.485131 -2.767055
3.98541 2.09291 12.97939 1.322503 1.949229 3.156446
3.04217 3.05460 9.23685 -3.836702 -0.946448 1.392270
4.06614 4.69045 14.77874 3.059929 3.325022 -3.340414
6.49353 4.10837 12.84407 -2.864757 -0.742499 -3.223960
3.80481 4.98185 11.62803 -0.738357 -3.932252 1.403771
2.19007 0.49676 15.28615 1.360152 2.513199 1.927403
16.54180 2.37265 15.98992 0.194417 -3.986632 -0.830043
0.42344 4.96791 0.90930 3.876562 -1.197328 -0.692578
4.81869 12.47207 4.30496 -3.007608 -1.140547 2.262020
4.24691 10.17408 1.99060 3.651634 0.763116 2.686921
2.09199 10.81468 4.20723 1.894699 -0.925076 -3.822212
3.25065 5.10998 7.45248 2.535370 3.277873 0.842815
1.46437 5.48693 9.85734 3.721029 -1.059254 -0.727099
3.10134 7.78068 14.06584 4.669032 0.005083 1.165059
4.72245 10.71370 14.65658 -3.491130 -0.033536 -2.344059
5.83691 8.26810 12.69479 -3.270692 4.674537 -1.899594
3.28449 9.88992 11.90749 -1.498048 -2.134289 3.580097
2.90971 6.55017 16.79900 -0.191447 -1.666477 -3.804064
0.31342 6.41665 15.16483 -1.782344 -0.535091 4.503105
3.33944 15.05890 5.60922 3.110115 -1.122358 -2.325216
2.45027 14.64804 0.89872 -3.926065 -0.182847 1.284470
5.13846 0.54054 5.29143 -4.357116 -0.980855 1.280402
5.28026 15.28117 3.15018 -0.466324 3.822128 1.078082
2.75466 0.01298 3.15320 0.363986 -3.845438 0.299865
2.36041 12.28315 6.13323 2.003421 2.984523 2.753577
16.84007 13.64641 7.62865 1.032204 -3.308346 -1.849715
3.09608 13.45110 13.37586 2.175732 1.425604 1.657100
4.92259 16.28249 14.17503 -3.750301 1.299789 -1.780783
4.86201 14.87241 11.14345 0.969300 2.181516 1.768394
2.21429 16.42282 12.53882 1.363785 -2.317378 -2.533999
2.05710 11.95402 16.04245 2.209986 3.625762 0.394176
16.70598 14.03785 16.42637 1.597577 -3.923637 -1.229430
6.17237 16.63327 0.51982 1.168121 3.149893 1.986463
9.56258 2.59761 5.26430 -0.720731 2.921042 4.202839
7.90347 2.31371 1.09324 -5.069059 0.401661 -4.195736
10.90916 5.49861 5.57712 -3.855707 -1.001819 0.431064
11.54387 3.33382 3.09611 0.809492 3.592772 0.249633
8.43407 4.95498 3.12382 0.257956 0.138129 0.293794
8.18492 1.43637 7.69523 -3.173076 2.416690 0.052769
5.29595 2.54258 7.90958 -1.997550 -10.033140 2.939546
5.98466 16.76802 8.90886 2.375900 1.314163 2.522022
8.83053 2.87055 13.42915 4.039540 -0.033681 0.452586
7.17960 2.09356 10.55990 -1.167328 2.855329 -2.614283
10.41320 5.75069 13.71921 -2.975341 -0.757241 -1.084925
11.67241 3.31894 11.87500 -1.218405 3.759254 -0.891815
8.97343 4.70590 11.01756 -2.116529 -2.583072 2.880006
8.15692 0.52269 15.38290 0.560245 3.905960 0.870865
6.13700 4.84049 0.50597 2.488862 2.212838 1.329381
8.95536 7.96341 5.66883 3.775843 0.314857 1.393400
6.46247 7.75806 1.65111 -0.223808 1.196159 -3.380307
10.80205 10.47280 6.67109 -2.659093 1.653065 -2.161169
11.26614 9.37694 3.68812 1.125205 -1.117915 3.864522
8.47765 5.58692 7.81953 1.499757 14.114374 7.181574
5.79180 7.00566 7.72155 1.624768 -3.588927 0.062018
6.14093 4.99929 9.87188 4.249768 -0.062572 1.186514
9.69420 8.94916 14.21123 -0.928977 -1.387115 -2.568184
7.89387 7.70010 10.21440 -3.535898 -0.204942 -0.689015
10.89201 11.70100 12.64758 -2.827953 -0.299231 2.338401
10.59828 9.00921 11.05209 0.988441 3.902804 1.722653
7.91834 10.46211 11.85921 1.483954 -3.939070 -0.073431
8.62997 6.65493 16.33762 -2.955822 0.832099 -1.847682
5.69588 7.35778 15.60640 -2.105408 -3.063691 2.258568
6.71418 2.66776 5.42972 4.202827 -2.645515 -1.803578
5.95926 1.14890 3.00752 2.993059 -6.160131 -0.693239
8.21940 12.02021 7.51788 1.083498 3.288789 -0.763709
5.12418 13.11520 7.61210 1.572250 0.588265 -2.603947
9.08601 14.33359 13.26516 4.310096 1.371285 -1.149936
7.57172 14.23283 9.61446 -3.139593 1.685409 -1.729577
10.64533 0.24038 13.45964 -4.032193 0.175437 0.021413
10.75641 15.37164 10.79877 1.580571 1.733231 3.069682
7.79983 16.73137 11.66702 0.781771 -3.536098 -1.260939
9.76847 12.43351 15.46647 -2.013455 2.107649 -2.997197
14.91787 2.59225 5.48809 3.783055 0.318317 -0.258170
13.57519 3.43670 0.49475 -3.131987 -0.789318 1.858581
16.95242 5.10792 5.28625 -3.630747 -0.007139 -0.965175
0.11128 2.79366 3.14337 -0.218349 3.906959 -0.057175
14.55271 4.95680 3.27735 -0.706092 -3.988005 -1.014505
14.96995 0.54088 8.06549 -0.799956 3.736077 -1.410647
13.04205 0.66109 10.66253 0.511787 -2.357489 -2.962938
14.62280 2.52396 13.27153 2.054079 1.699614 2.921436
13.77303 3.38973 9.23252 -2.148539 -1.824696 2.388049
14.33042 5.37079 14.80859 3.270766 0.847208 -1.178053
14.17303 5.35339 11.70589 -1.144676 -4.238072 1.354387
13.59423 0.74465 15.68649 1.456657 3.889798 0.035939
10.82705 2.62538 15.86363 0.700436 -3.214727 -1.183456
12.24262 6.00431 1.66518 4.160109 -0.889370 0.493553
16.88323 8.34023 5.74039 -4.009990 0.357748 -1.707231
14.02177 8.52491 2.48346 -3.222120 -2.554392 0.588020
16.58239 11.57604 5.45157 -3.695626 -1.005360 1.458359
16.25571 9.74203 3.09371 2.540803 1.870478 3.249702
13.95923 9.60417 5.33414 1.520153 -1.422823 -3.227086
10.73149 7.61584 8.16447 -0.461492 -3.534840 -3.673698
11.62487 5.77260 9.82055 3.126952 -2.663198 -0.006787
15.02603 8.54169 15.24406 4.066829 -1.130404 -1.508734
12.60512 9.01853 8.58947 -0.818689 0.857941 3.135136
16.92355 11.19970 15.34053 -3.820915 0.306106 -2.415083
0.84599 8.80247 13.65359 -2.195151 3.267810 -1.345390
15.20761 6.41692 0.51651 -2.697098 2.498544 -2.230595
14.83964 14.33949 5.32049 3.530903 -0.572875 0.607081
13.96553 15.20113 16.92582 -1.494231 -2.725990 1.247435
16.95490 0.05620 5.49098 -3.503720 0.027160 0.083492
0.48596 14.74371 3.40731 -0.411681 4.082512 -0.513923
15.00172 16.35478 2.83766 0.292470 -3.439681 1.017146
14.04352 11.93649 7.52426 0.568049 3.656556 0.097576
11.17289 13.54781 7.61990 0.724669 -3.937314 0.249944
11.95623 11.85736 10.15309 2.124040 -1.222187 -3.108422
16.20285 13.58137 13.33066 -1.788201 2.192165 2.818179
13.63079 14.61610 9.42063 -3.521953 -1.052897 1.199394
16.26896 16.78716 14.08296 -3.383033 0.451617 -0.981033
16.34770 15.65140 11.05644 1.871207 0.669314 3.590397
13.54032 15.32352 12.63748 2.473516 0.929506 -3.201102
14.17109 12.39146 15.48223 1.828256 3.637308 -0.023015
12.02920 14.28389 14.40039 -1.312851 -3.092842 2.000858
2.78188 4.86636 2.92279 -0.260550 -2.610809 0.315438
0.65408 12.32891 1.86326 0.536308 0.607790 -0.241343
5.25613 2.11626 15.97974 0.213311 -2.274231 -0.144806
6.02126 3.96042 7.16948 -3.099546 4.939898 -0.363679
0.61215 11.31187 11.92902 4.242330 0.206432 -0.913660
4.67091 13.55932 16.06195 0.076988 0.048819 0.201116
2.13546 15.34069 9.62306 -1.403442 5.178926 1.182303
8.74972 10.79477 4.58099 0.916632 -3.777652 0.682490
8.65470 2.41314 3.14472 -0.585607 -3.110163 -0.212859
7.56249 14.93047 6.49883 1.706900 -2.226566 0.513170
11.91295 0.96153 1.27436 1.558082 -0.105166 -0.563518
12.55343 6.83177 4.65863 -7.928471 4.882918 -2.705031
13.56317 7.36709 10.09693 0.492651 -1.228172 -0.635952
13.63834 9.58121 11.42976 -3.664326 1.260893 0.700312
2.01863 3.93402 15.49135 -0.739080 1.200505 0.238163
0.80646 8.56642 10.60924 0.938329 -0.222839 1.055550
8.30421 4.36608 7.22005 3.216175 -2.555269 -1.056967
6.30899 10.13578 16.65665 -2.766525 -3.211480 -1.205784
8.18217 16.18219 2.73156 -0.205144 -1.216122 -3.307570
7.96851 16.99624 4.90946 -1.300318 2.187473 1.668543
4.06133 7.05393 9.69966 -1.958685 -0.034609 -0.261266
1.30727 3.16875 11.80019 2.135202 -1.147165 -0.582715
7.41910 6.80136 13.34947 1.810848 0.650110 1.346644
4.86958 9.23905 5.07914 -1.572134 -0.121831 1.113456
2.03262 9.36937 1.27544 -1.709075 -1.598500 0.473669
15.50736 6.31171 7.96833 0.176371 -0.559103 0.551214
1.59235 7.89375 7.66983 -0.890497 -1.239238 -0.297118
1.01785 10.76826 8.69516 -0.457597 0.812788 -0.673542
2.84678 13.68716 9.03059 2.984398 -6.608284 -2.941527
7.43329 10.75438 2.64649 -1.747671 -1.224751 -2.806236
7.04513 11.97018 0.18975 2.332720 4.985053 1.874419
9.76854 12.84079 4.73601 4.313719 5.861526 0.723573
8.09447 15.12846 16.16772 1.388160 -0.950455 0.580781
15.14144 13.10798 2.18746 0.801681 0.730157 -1.137728
5.32786 9.80782 9.85228 -0.219706 1.043833 0.636698
7.01196 12.79066 13.82042 -0.771290 -2.186016 -0.222901
12.11793 14.73153 2.60765 -0.591589 2.220483 0.759529
11.72544 1.30663 7.69588 0.755817 0.114916 -1.267711
0.10025 4.74684 13.15853 -3.058628 1.582122 1.669312
14.18010 6.67693 4.84332 12.839136 -0.788310 1.423056
15.30237 10.50470 12.58136 -0.307385 0.879829 4.681508
12.78617 8.35549 16.47397 0.872772 0.628503 0.001058
11.62531 12.89951 0.35473 0.229574 0.153734 0.518861
3.26794 5.44052 2.15096 0.623951 0.171361 -0.687376
1.70613 12.45479 2.11049 1.535273 -0.637179 -0.254774
4.61898 2.40521 16.83940 0.068887 -0.214003 -0.149487
2.21993 5.58759 3.49696 -0.476550 0.273151 0.685208
0.27438 11.65277 1.10558 0.231523 -1.155779 -1.272675
5.57096 3.01415 15.46057 0.167030 0.323271 -0.258706
6.09406 8.98294 4.65636 0.679216 0.258588 -0.711869
2.26913 10.10527 0.18315 -0.253594 0.831757 -0.072636
15.01952 7.47517 8.52369 0.610208 -0.086986 -0.984821
2.44160 8.88304 7.40787 0.890947 -0.096199 0.060504
2.03358 10.47504 9.57313 0.086195 1.022788 -0.704923
3.98835 12.96281 9.12965 0.742572 -1.453496 -0.667234
6.92461 12.00864 2.87388 -0.380238 -0.519103 0.025344
7.27728 12.54694 1.34157 1.166179 2.646921 0.577336
8.51291 13.23404 4.53383 -0.344070 -0.028059 0.333901
6.98269 15.69046 15.68461 -0.365762 -0.771557 -0.432846
14.44226 12.31341 2.95100 -1.358735 -0.208190 0.773103
5.89240 10.04195 8.65297 0.856145 -0.144904 0.079854
6.86992 13.92811 13.15363 0.289676 0.833270 0.323987
11.94833 13.48867 3.04845 0.638121 -0.475605 -0.026123
10.64910 1.02816 8.42941 -0.028148 -0.123721 0.921837
0.32910 5.84589 12.43031 -0.545166 0.393006 -0.229975
13.54566 5.51977 5.12587 3.655578 -2.260542 1.897374
16.00666 10.26202 11.51018 0.737293 -0.669469 -0.216743
11.50074 8.09839 16.35789 -1.075109 -0.715814 0.575323
11.73948 11.56558 0.27382 0.384256 -0.326386 -0.746671
6.96436 4.06126 6.72263 -1.819439 0.381336 -0.735831
6.03806 3.79741 8.24497 0.983741 2.221161 0.737787
5.55115 3.11132 6.65233 -0.044588 2.029166 -2.368342
16.98794 11.46504 12.73701 -0.514039 1.102674 1.480341
1.39354 12.07332 11.97040 0.437885 0.294323 -0.100788
0.07326 11.42537 11.01601 -0.289399 0.424938 -0.869307
5.74023 13.51579 15.74955 -1.111859 0.290120 0.063488
4.29933 14.60270 16.03498 -0.027059 -0.334040 -0.156995
4.61166 13.20830 0.10418 -0.076083 0.082676 -0.076173
1.47998 14.59569 9.19209 -2.467384 1.239275 0.504981
2.51959 16.01506 8.83860 -0.049094 0.142009 0.102846
2.98496 14.90077 10.15956 0.045311 1.861088 1.858617
7.85497 10.28097 4.28048 -0.286509 -1.201277 1.224378
8.47844 11.46549 5.33777 -1.283643 -0.325798 1.352251
9.16736 11.39340 3.75139 -0.396409 -1.673220 -0.054607
9.56705 2.39056 3.75500 -0.080179 -0.853822 -0.987319
8.81631 1.84855 2.21245 0.702471 0.109716 0.724285
8.42725 3.46335 3.00034 0.699566 0.072816 -0.036392
6.93185 15.50452 7.13298 -1.499566 0.709262 1.492336
7.35072 14.07031 5.84503 -0.456341 -0.578361 0.098793
6.95749 15.45482 5.74155 -0.276868 0.294523 -0.368609
12.62094 1.13093 2.11721 -0.346150 -0.072535 -0.383181
10.93753 1.30357 1.51697 -1.067569 0.351598 0.409961
11.90035 16.89806 1.02216 -0.097901 -0.153972 -0.129665
13.03272 6.07594 3.97608 -3.589591 -0.048606 -2.010795
12.90090 6.75896 5.71308 -3.270063 0.669073 1.386302
11.46332 6.69104 4.67680 -0.858190 -0.557105 0.145436
14.07909 8.27933 9.96263 0.856386 0.403637 -0.670122
12.92007 7.42929 10.97453 -0.454838 -0.446008 -0.393603
14.24395 6.55658 10.21219 0.719874 -0.771240 0.338542
13.41013 10.09633 12.40998 -1.007640 -0.556069 -1.382524
13.80956 8.56133 11.62527 0.254763 -0.571305 0.987196
14.51223 9.99517 10.99676 -0.305771 0.241992 -1.774146
2.24894 4.21419 14.45835 -0.493871 -0.294027 0.367872
2.89315 3.58663 16.01658 0.173874 -0.092694 0.067690
1.26143 3.17772 15.51088 -0.937909 -0.231850 -0.178610
1.36547 7.62472 10.54365 -0.347723 -0.117571 0.278357
16.73927 8.35825 10.68786 -0.247742 -0.146017 0.025163
1.01711 9.07451 9.65995 -0.411716 -0.728501 0.513790
7.86419 5.13600 6.50272 -0.288191 -1.750906 -3.169025
7.70091 4.26262 8.14940 -0.195552 -2.677305 0.760177
9.43466 4.54928 7.39819 1.468564 -3.108653 -1.454414
5.65487 11.04104 16.40745 0.054017 -2.407086 -0.415073
7.35599 10.34493 16.44537 0.208831 -1.638071 -0.633456
5.95714 9.30835 16.05352 -0.235352 -0.603813 -0.487934
8.72659 15.97254 1.80731 -0.057567 -0.264268 -0.440053
8.67052 0.01119 3.20701 0.296192 -0.063632 -0.887013
8.22930 15.31178 3.37194 0.467304 -0.476499 -0.186756
9.01736 16.91963 4.70162 0.669987 -0.292805 0.637413
7.41323 16.14639 4.49693 0.126249 0.616107 0.691713
7.81704 0.05670 5.97349 0.100254 0.240553 0.517013
4.82813 6.32020 9.81743 0.140430 -0.494350 0.428735
4.45950 7.89276 9.13314 -0.329812 -0.091218 0.173763
3.67334 7.34742 10.68246 0.095080 0.167967 -0.009670
1.42519 2.08989 11.66772 0.347323 0.146945 -0.151885
1.61071 3.36459 12.84653 0.179887 -0.391492 -0.745298
0.27798 3.44773 11.62002 0.100906 -0.563746 -0.603117
6.56404 6.90004 14.04107 0.690189 0.005247 -0.553045
7.44046 7.53313 12.52474 0.787217 -0.670579 0.674262
7.42536 5.85473 12.89513 0.146170 -1.424696 -0.381524
-----------------------------------------------------------------------------------
total drift: 0.036782 0.031408 -0.055385
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.7485496790 eV
energy without entropy= -1802.7040837827 energy(sigma->0) = -1802.73372771
d Force = 0.5519239E-01[ 0.551E-01, 0.552E-01] d Energy = 0.5520943E-01-0.170E-04
d Force =-0.1416090E-01[-0.143E-01,-0.140E-01] d Ewald =-0.1416103E-01 0.127E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.49E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 162 -------------------------------------------
--------------------------------------------
Iteration 162( 1) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 162( 2) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 162( 3) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 162( 4) number of electron 1312.0000260 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.2504385 -506.6539224 -542.9485067 -5.3634221 -4.1141682 37.4790593
in kB -173.5720713 -165.2247972 -177.0608159 -1.7490644 -1.3416705 12.2222876
external PRESSURE = -171.9525615 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.70 kB
total pressure = -168.25 kB
Total+kin. -169.805 -161.326 -173.633 -2.173 -1.011 12.307
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12487 1.33821 16.78570 0.173234 -0.630573 0.023693
4.13572 1.63301 6.54937 -2.146278 -0.881349 -1.383196
1.37730 3.74643 1.97385 -1.172404 -0.290668 -0.693551
4.15758 4.05799 4.13501 0.916190 0.475968 1.287481
1.77544 1.76809 8.61893 -0.028691 0.943562 0.073672
4.08785 1.03132 14.66397 -0.934434 -0.750802 -1.338474
2.40384 4.12823 10.64644 0.777600 0.957527 -1.646767
4.57601 3.98492 13.03138 0.299021 -0.061337 -0.412285
1.39690 5.47930 16.38832 -1.166747 1.083249 0.690228
4.99707 5.44415 6.84234 -2.512250 1.466535 -1.093104
0.97855 10.59889 2.66092 -0.646334 -0.122200 2.253213
3.99545 10.73448 3.83875 -1.167640 1.012837 -1.811987
2.63210 6.34936 8.69374 0.754091 -2.415457 -0.128669
3.99919 6.59748 15.27467 -0.769393 0.315590 0.502294
1.39675 9.61792 12.04343 1.188143 -0.656625 1.746877
4.21334 9.19225 13.34117 -0.237473 0.337986 -0.652459
1.24156 13.26303 0.27331 -0.178922 1.178508 -0.986497
4.01073 13.25841 5.88183 -1.382409 -0.484240 -0.213928
1.52517 15.85446 2.12477 -0.306647 0.221689 -0.103910
4.10047 16.17316 4.30040 -0.314516 0.066254 -0.389284
1.48913 12.63324 7.77373 -0.661804 -0.283647 -3.247860
3.63362 12.44800 15.00146 -1.574908 -0.841205 -1.397234
1.20632 16.34058 10.87236 -2.777253 2.484713 2.557407
3.83292 15.29754 12.83482 -0.653210 -0.125466 0.250448
6.87618 1.21282 16.74760 0.863872 -0.859532 0.186232
8.16570 2.78506 6.40512 1.755772 -4.865731 -1.468811
7.01202 3.81101 2.00314 -0.642778 0.328774 -1.018236
10.05661 4.15640 4.24661 0.588076 -0.108702 -0.404832
6.64773 1.48687 8.77543 0.963457 -1.157453 1.299919
9.64192 1.56103 14.56447 0.073613 0.110526 -0.383338
7.18960 3.98529 11.03463 0.120093 -0.631466 0.462076
9.97905 4.17267 12.52833 0.296335 0.345317 0.190099
6.73063 6.66283 0.02257 0.720701 -0.260714 0.600394
9.77640 6.67564 6.79543 1.814793 2.842197 -0.225234
6.05761 9.64932 1.45733 -2.180456 -1.558698 0.360990
10.02138 9.58420 5.20979 1.010114 -0.447429 0.502967
7.09504 6.38577 8.92872 -1.855120 1.540091 1.358492
8.98751 7.03050 14.35731 2.032444 -0.058223 0.732101
6.78113 9.00697 11.19253 2.154132 0.115461 0.616956
9.74112 9.99931 12.45400 0.134447 -0.294836 -0.547457
8.04850 13.04875 15.66932 2.399129 1.001747 -0.807388
10.01603 12.21641 6.76690 0.446694 -0.232575 2.831998
6.37769 16.55786 2.34529 -1.561056 0.393553 -1.311807
7.28138 1.58647 4.11715 -1.968984 -0.024720 0.043290
7.09445 13.61219 7.76577 0.347669 -1.818799 1.836002
10.46561 13.17270 13.93805 0.106740 -0.227853 0.252973
6.57924 15.69573 10.38912 0.724936 -0.892035 -0.481468
9.59300 15.91955 12.30723 0.426075 -0.346927 0.010504
12.48510 1.94916 16.78117 0.836202 1.010614 -1.362480
16.02595 1.43759 6.61639 0.295154 -0.092497 0.296309
12.97171 4.36933 2.17121 -0.667953 -0.467521 -1.629314
15.86337 3.83953 4.27400 1.270772 -0.261946 0.300383
13.43931 1.47096 8.94956 1.374013 0.180370 2.362106
15.24568 1.38150 14.75966 -0.698246 -0.537323 0.055352
12.79679 4.42487 10.67401 -0.649590 0.435717 -0.258290
14.98596 4.45698 13.25800 -2.368305 0.696878 0.221721
13.59104 7.26229 1.11609 0.654813 -0.903836 1.187527
15.95659 6.65063 5.90813 4.208716 0.591230 0.221549
12.95661 8.57963 4.05993 0.080328 4.151498 -2.351824
15.87588 9.80169 4.92877 0.604180 -0.321118 -0.971481
12.46824 7.05573 8.59732 -4.008031 2.335763 2.448034
15.51198 6.68331 15.65196 -0.394999 -0.349287 0.197613
12.18844 9.87565 10.26957 -2.328222 0.342160 -2.885197
16.31474 9.70890 14.26956 2.196545 -1.316708 2.293902
13.00953 13.74192 15.99093 1.303837 0.149676 -1.228850
15.55945 12.86965 6.47610 0.204361 0.635789 -0.046906
14.10189 14.92466 1.84091 0.268402 0.843238 -0.602065
16.05279 15.64013 4.31736 0.038837 -0.268953 -1.104279
12.71227 12.95849 8.67416 -0.694860 0.017761 0.379911
15.95993 12.85815 15.13182 0.257053 -0.362051 0.252553
12.74339 15.72364 10.85404 0.374915 0.540481 0.249697
15.55659 15.38925 12.82193 0.338035 -0.063861 -1.012908
0.33769 16.97286 1.02579 3.878521 0.430848 -0.155367
3.19584 3.00175 5.51195 3.782209 -1.123474 -0.589290
2.26016 2.50825 0.79581 -4.035268 -0.393928 0.842497
4.97369 5.57603 4.98601 -1.471441 -2.672519 1.955538
5.56117 2.98511 3.19639 -1.210542 7.054733 -0.480047
2.81796 0.57732 7.54362 0.203661 4.131407 0.336332
0.40386 2.59610 7.47727 0.051029 -3.883195 0.553529
0.91749 1.10109 10.22102 2.066119 -2.484871 -2.767077
3.98542 2.09291 12.97942 1.322122 1.949377 3.156076
3.04215 3.05458 9.23688 -3.836631 -0.946322 1.391922
4.06615 4.69056 14.77873 3.059256 3.324666 -3.340002
6.49347 4.10837 12.84404 -2.864606 -0.742400 -3.223964
3.80476 4.98185 11.62807 -0.738036 -3.932251 1.403368
2.19010 0.49675 15.28612 1.360317 2.513046 1.927383
16.54188 2.37262 15.98988 0.194322 -3.986947 -0.829729
0.42350 4.96791 0.90931 3.875941 -1.197334 -0.692364
4.81866 12.47211 4.30502 -3.007654 -1.140355 2.262251
4.24687 10.17414 1.99066 3.651874 0.762962 2.686780
2.09201 10.81469 4.20719 1.894373 -0.924918 -3.821638
3.25064 5.11002 7.45248 2.535401 3.277617 0.842883
1.46440 5.48694 9.85736 3.720570 -1.059585 -0.727026
3.10139 7.78071 14.06582 4.669032 0.005277 1.165106
4.72245 10.71376 14.65662 -3.491386 -0.032974 -2.344035
5.83685 8.26821 12.69471 -3.268533 4.672447 -1.898472
3.28448 9.88993 11.90750 -1.498284 -2.134687 3.580223
2.90969 6.55011 16.79893 -0.191027 -1.665749 -3.803359
0.31344 6.41664 15.16493 -1.782620 -0.534531 4.503278
3.33949 15.05895 5.60921 3.109578 -1.122160 -2.325546
2.45029 14.64797 0.89874 -3.926752 -0.182272 1.284267
5.13840 0.54062 5.29144 -4.357087 -0.980539 1.280813
5.28028 15.28122 3.15015 -0.466472 3.821761 1.078093
2.75469 0.01290 3.15312 0.363171 -3.845237 0.300138
2.36039 12.28318 6.13326 2.003662 2.984261 2.753346
16.84005 13.64636 7.62865 1.031558 -3.308110 -1.850483
3.09608 13.45114 13.37587 2.175746 1.425770 1.657026
4.92259 16.28256 14.17497 -3.750986 1.299434 -1.780678
4.86205 14.87242 11.14352 0.968835 2.181812 1.768194
2.21428 16.42279 12.53876 1.364082 -2.317227 -2.533578
2.05713 11.95402 16.04248 2.209457 3.625913 0.394326
16.70604 14.03780 16.42637 1.596737 -3.923295 -1.229564
6.17239 16.63333 0.51978 1.167824 3.149481 1.986495
9.56252 2.59762 5.26440 -0.720469 2.919929 4.200977
7.90344 2.31374 1.09316 -5.068864 0.401559 -4.194800
10.90913 5.49861 5.57707 -3.854871 -1.000018 0.431522
11.54386 3.33384 3.09610 0.810624 3.592434 0.248831
8.43408 4.95498 3.12385 0.258028 0.136016 0.293617
8.18492 1.43643 7.69531 -3.173129 2.416320 0.052352
5.29596 2.54247 7.90961 -1.994549 -10.031605 2.937403
5.98470 16.76815 8.90883 2.375735 1.313215 2.522771
8.83052 2.87058 13.42919 4.039574 -0.033703 0.452230
7.17957 2.09358 10.55990 -1.167673 2.855234 -2.614519
10.41319 5.75071 13.71920 -2.975175 -0.757227 -1.084997
11.67244 3.31897 11.87500 -1.218475 3.759356 -0.891923
8.97342 4.70585 11.01754 -2.116599 -2.582708 2.880078
8.15696 0.52274 15.38290 0.560146 3.905726 0.870500
6.13702 4.84048 0.50600 2.488638 2.213826 1.328473
8.95531 7.96337 5.66885 3.776531 0.314483 1.393814
6.46248 7.75809 1.65110 -0.223446 1.195594 -3.380185
10.80203 10.47282 6.67103 -2.658622 1.652397 -2.160477
11.26613 9.37694 3.68807 1.125546 -1.117835 3.864920
8.47757 5.58701 7.81961 1.494518 14.093578 7.172187
5.79179 7.00560 7.72157 1.625204 -3.588098 0.062714
6.14089 4.99930 9.87193 4.250336 -0.062132 1.186243
9.69419 8.94912 14.21127 -0.928948 -1.387156 -2.567687
7.89386 7.70012 10.21442 -3.535751 -0.205503 -0.689274
10.89205 11.70100 12.64760 -2.827481 -0.298595 2.338441
10.59827 9.00925 11.05207 0.988160 3.902529 1.722818
7.91833 10.46207 11.85915 1.484046 -3.938963 -0.073222
8.63000 6.65490 16.33757 -2.955673 0.832748 -1.847566
5.69587 7.35774 15.60637 -2.105265 -3.063250 2.258634
6.71425 2.66776 5.42974 4.201642 -2.645768 -1.804779
5.95934 1.14877 3.00746 2.992314 -6.156642 -0.692363
8.21946 12.02014 7.51782 1.083603 3.289043 -0.763020
5.12417 13.11520 7.61207 1.572278 0.588081 -2.603516
9.08603 14.33369 13.26515 4.309823 1.370511 -1.149854
7.57171 14.23280 9.61455 -3.139897 1.686025 -1.729708
10.64531 0.24040 13.45960 -4.032209 0.175126 0.021278
10.75643 15.37159 10.79888 1.580410 1.733466 3.069342
7.79981 16.73133 11.66701 0.781571 -3.536096 -1.261280
9.76840 12.43356 15.46641 -2.011366 2.106723 -2.996381
14.91795 2.59221 5.48808 3.782650 0.317865 -0.257768
13.57516 3.43664 0.49472 -3.131800 -0.788831 1.858547
16.95240 5.10788 5.28628 -3.631793 -0.004898 -0.964755
0.11137 2.79363 3.14345 -0.218793 3.906936 -0.057677
14.55270 4.95670 3.27732 -0.705993 -3.987498 -1.013892
14.96994 0.54085 8.06543 -0.799896 3.736331 -1.410776
13.04204 0.66106 10.66249 0.511942 -2.357279 -2.963532
14.62283 2.52399 13.27165 2.053851 1.699237 2.920807
13.77295 3.38975 9.23246 -2.147966 -1.825147 2.387944
14.33048 5.37078 14.80863 3.270229 0.847658 -1.178071
14.17305 5.35340 11.70588 -1.144806 -4.238276 1.354523
13.59415 0.74476 15.68649 1.456989 3.888644 0.035926
10.82707 2.62535 15.86368 0.700651 -3.214363 -1.183313
12.24262 6.00433 1.66522 4.160055 -0.889116 0.492942
16.88319 8.34018 5.74039 -4.009656 0.357219 -1.707076
14.02171 8.52500 2.48350 -3.221501 -2.554585 0.587621
16.58231 11.57611 5.45157 -3.695311 -1.005585 1.458479
16.25569 9.74205 3.09377 2.540703 1.870384 3.249785
13.95926 9.60410 5.33414 1.520110 -1.423504 -3.227028
10.73145 7.61581 8.16447 -0.460737 -3.534613 -3.673407
11.62490 5.77253 9.82055 3.126923 -2.662671 -0.006890
15.02610 8.54170 15.24406 4.066563 -1.130422 -1.508695
12.60512 9.01854 8.58947 -0.818953 0.857401 3.135226
16.92350 11.19971 15.34053 -3.820850 0.306542 -2.414672
0.84601 8.80247 13.65356 -2.195141 3.267634 -1.345167
15.20755 6.41694 0.51645 -2.696971 2.498661 -2.229820
14.83966 14.33945 5.32049 3.530726 -0.571877 0.606329
13.96550 15.20109 16.92593 -1.493686 -2.725504 1.247082
16.95488 0.05621 5.49098 -3.504118 0.026856 0.083335
0.48596 14.74380 3.40734 -0.412217 4.082102 -0.513725
15.00175 16.35469 2.83763 0.291534 -3.439104 1.016831
14.04347 11.93655 7.52428 0.568098 3.656248 0.097425
11.17289 13.54777 7.61988 0.724494 -3.937252 0.250311
11.95632 11.85739 10.15313 2.123549 -1.222560 -3.108545
16.20285 13.58143 13.33071 -1.788553 2.191811 2.818418
13.63072 14.61608 9.42060 -3.522035 -1.052713 1.199591
16.26889 16.78719 14.08289 -3.382881 0.451317 -0.980663
16.34768 15.65148 11.05644 1.871309 0.668846 3.590789
13.54033 15.32359 12.63741 2.473453 0.929046 -3.200724
14.17108 12.39149 15.48225 1.827296 3.637437 -0.022760
12.02916 14.28387 14.40040 -1.311855 -3.092715 2.001423
2.78194 4.86632 2.92282 -0.261919 -2.610125 0.314228
0.65419 12.32894 1.86326 0.536457 0.605253 -0.243544
5.25614 2.11621 15.97974 0.210705 -2.272999 -0.142311
6.02127 3.96060 7.16942 -3.106043 4.933497 -0.362290
0.61225 11.31189 11.92902 4.249217 0.206436 -0.919026
4.67086 13.55931 16.06186 0.079242 0.052581 0.204143
2.13543 15.34078 9.62309 -1.396469 5.174118 1.179667
8.74976 10.79467 4.58104 0.917659 -3.781121 0.675935
8.65473 2.41305 3.14465 -0.583751 -3.109405 -0.212363
7.56251 14.93042 6.49881 1.703815 -2.227056 0.507642
11.91300 0.96154 1.27435 1.563812 -0.106773 -0.562733
12.55325 6.83174 4.65857 -7.904309 4.876006 -2.700435
13.56319 7.36707 10.09698 0.485138 -1.231232 -0.635627
13.63831 9.58119 11.42973 -3.672244 1.267019 0.704403
2.01862 3.93400 15.49128 -0.740073 1.203614 0.239039
0.80641 8.56643 10.60928 0.938817 -0.225575 1.052926
8.30428 4.36605 7.22005 3.219666 -2.541994 -1.052776
6.30900 10.13569 16.65663 -2.769645 -3.207511 -1.206136
8.18216 16.18225 2.73154 -0.205494 -1.218501 -3.309788
7.96850 16.99614 4.90955 -1.303585 2.189606 1.665291
4.06136 7.05389 9.69972 -1.962439 -0.032422 -0.261736
1.30737 3.16880 11.80012 2.136705 -1.151098 -0.579625
7.41904 6.80130 13.34950 1.811415 0.657429 1.348272
4.86965 9.23905 5.07909 -1.574439 -0.121214 1.114589
2.03266 9.36933 1.27552 -1.709409 -1.596670 0.472539
15.50733 6.31167 7.96835 0.174241 -0.554743 0.552173
1.59234 7.89374 7.66982 -0.890288 -1.239221 -0.296890
1.01782 10.76824 8.69514 -0.453366 0.812483 -0.670479
2.84685 13.68713 9.03056 2.983436 -6.600617 -2.936743
7.43329 10.75441 2.64649 -1.749013 -1.220778 -2.804133
7.04514 11.97021 0.18973 2.331045 4.980705 1.871471
9.76856 12.84080 4.73605 4.313624 5.860757 0.724281
8.09445 15.12850 16.16773 1.387904 -0.950892 0.580126
15.14141 13.10798 2.18738 0.804533 0.731961 -1.140446
5.32780 9.80780 9.85230 -0.218729 1.043820 0.634976
7.01200 12.79063 13.82046 -0.770826 -2.187767 -0.222590
12.11790 14.73155 2.60762 -0.591167 2.220606 0.759018
11.72544 1.30669 7.69587 0.755277 0.115188 -1.267451
0.10023 4.74689 13.15856 -3.059738 1.582343 1.667605
14.18018 6.67691 4.84334 12.814095 -0.794115 1.417532
15.30243 10.50471 12.58139 -0.309177 0.879932 4.686530
12.78618 8.35545 16.47398 0.873965 0.629597 0.001501
11.62536 12.89953 0.35472 0.228787 0.151831 0.519167
3.26770 5.44070 2.15093 0.624422 0.170584 -0.686912
1.70637 12.45471 2.11035 1.533099 -0.637808 -0.255214
4.61898 2.40508 16.83958 0.070854 -0.214517 -0.152783
2.21985 5.58750 3.49691 -0.476609 0.272763 0.685908
0.27490 11.65246 1.10550 0.233352 -1.153451 -1.270668
5.57088 3.01411 15.46052 0.166830 0.323136 -0.258085
6.09398 8.98296 4.65618 0.681473 0.258104 -0.712718
2.26891 10.10545 0.18326 -0.253575 0.830673 -0.071961
15.01960 7.47543 8.52375 0.611629 -0.091067 -0.986617
2.44168 8.88297 7.40792 0.890835 -0.095974 0.060424
2.03391 10.47523 9.57307 0.082231 1.022765 -0.707501
3.98852 12.96251 9.12943 0.739225 -1.449951 -0.666817
6.92455 12.00888 2.87378 -0.378428 -0.522966 0.024410
7.27732 12.54717 1.34138 1.166089 2.646877 0.578469
8.51295 13.23400 4.53381 -0.344660 -0.027917 0.333836
6.98254 15.69016 15.68456 -0.365624 -0.770823 -0.432644
14.44240 12.31341 2.95083 -1.360822 -0.210726 0.775760
5.89236 10.04197 8.65293 0.855246 -0.145146 0.081410
6.86957 13.92791 13.15354 0.289738 0.834785 0.323339
11.94842 13.48869 3.04838 0.637711 -0.476415 -0.025250
10.64916 1.02784 8.42936 -0.027814 -0.123901 0.921446
0.32877 5.84598 12.43027 -0.545168 0.392246 -0.229229
13.54608 5.51956 5.12623 3.651427 -2.253152 1.893030
16.00672 10.26206 11.51042 0.739385 -0.670404 -0.220780
11.50090 8.09808 16.35778 -1.077341 -0.716369 0.575127
11.73974 11.56560 0.27365 0.383852 -0.326039 -0.746137
6.96408 4.06120 6.72232 -1.812397 0.383302 -0.736401
6.03778 3.79781 8.24499 0.982729 2.218180 0.734795
5.55117 3.11166 6.65191 -0.045298 2.030569 -2.362372
16.98850 11.46530 12.73701 -0.520657 1.103236 1.487981
1.39371 12.07331 11.97028 0.438086 0.293027 -0.101624
0.07322 11.42560 11.01619 -0.290557 0.424835 -0.871134
5.74032 13.51587 15.74955 -1.114869 0.290352 0.063827
4.29917 14.60279 16.03524 -0.025621 -0.337705 -0.157575
4.61168 13.20814 0.10411 -0.076042 0.083070 -0.077729
1.47982 14.59591 9.19210 -2.465550 1.237068 0.504012
2.51970 16.01529 8.83867 -0.050387 0.139780 0.104421
2.98500 14.90128 10.16003 0.043334 1.857454 1.853275
7.85494 10.28097 4.28079 -0.286761 -1.202228 1.222348
8.47837 11.46526 5.33759 -1.284093 -0.319305 1.358930
9.16740 11.39342 3.75147 -0.396877 -1.674328 -0.054204
9.56708 2.39037 3.75502 -0.080628 -0.854655 -0.986966
8.81639 1.84827 2.21243 0.701638 0.112446 0.725506
8.42769 3.46347 3.00067 0.696584 0.072296 -0.039661
6.93183 15.50443 7.13294 -1.499949 0.709270 1.492578
7.35073 14.07001 5.84512 -0.455853 -0.574938 0.100667
6.95740 15.45484 5.74143 -0.274000 0.291187 -0.364995
12.62114 1.13091 2.11722 -0.348584 -0.072805 -0.385239
10.93769 1.30376 1.51676 -1.071182 0.352476 0.411757
11.90035 16.89803 1.02210 -0.098245 -0.152858 -0.129353
13.03239 6.07571 3.97575 -3.586869 -0.045635 -2.002818
12.90039 6.75926 5.71336 -3.265264 0.665866 1.380774
11.46305 6.69098 4.67697 -0.858888 -0.557107 0.146680
14.07904 8.27914 9.96265 0.859492 0.409868 -0.670548
12.91990 7.42927 10.97447 -0.453793 -0.445160 -0.393847
14.24378 6.55653 10.21234 0.722200 -0.773630 0.338441
13.40981 10.09638 12.41004 -1.004697 -0.557820 -1.387364
13.80983 8.56157 11.62548 0.254733 -0.578485 0.987210
14.51198 9.99517 10.99668 -0.300598 0.245439 -1.774582
2.24882 4.21434 14.45833 -0.492889 -0.294291 0.367407
2.89303 3.58674 16.01666 0.176005 -0.093669 0.067684
1.26146 3.17776 15.51082 -0.939182 -0.233275 -0.178588
1.36556 7.62477 10.54329 -0.348803 -0.116668 0.280419
16.73922 8.35811 10.68775 -0.246814 -0.145787 0.025235
1.01717 9.07436 9.65993 -0.412151 -0.726306 0.513486
7.86392 5.13579 6.50212 -0.281288 -1.753200 -3.157573
7.70074 4.26186 8.14945 -0.188181 -2.669509 0.754051
9.43534 4.54894 7.39784 1.453770 -3.103526 -1.453293
5.65445 11.04086 16.40716 0.060049 -2.409327 -0.412366
7.35599 10.34475 16.44511 0.207447 -1.636886 -0.632873
5.95700 9.30812 16.05377 -0.234898 -0.603541 -0.487923
8.72666 15.97260 1.80730 -0.058550 -0.264468 -0.439833
8.67074 0.01108 3.20682 0.296852 -0.060113 -0.883367
8.22929 15.31182 3.37183 0.467307 -0.477412 -0.185678
9.01731 16.91955 4.70189 0.672416 -0.293538 0.635570
7.41307 16.14642 4.49695 0.127119 0.616036 0.691518
7.81692 0.05670 5.97348 0.099636 0.240429 0.519457
4.82811 6.32026 9.81749 0.143101 -0.497278 0.429078
4.45945 7.89255 9.13290 -0.329454 -0.089949 0.174917
3.67325 7.34731 10.68251 0.095935 0.168717 -0.010799
1.42516 2.08987 11.66787 0.347520 0.148302 -0.153413
1.61112 3.36431 12.84650 0.177130 -0.389409 -0.746927
0.27816 3.44783 11.61995 0.100308 -0.563433 -0.602038
6.56410 6.90007 14.04129 0.690204 0.006078 -0.555470
7.44090 7.53279 12.52446 0.784525 -0.669668 0.675824
7.42529 5.85482 12.89522 0.146015 -1.431672 -0.383428
-----------------------------------------------------------------------------------
total drift: 0.036625 0.031073 -0.055149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.8040536827 eV
energy without entropy= -1802.7593854414 energy(sigma->0) = -1802.78916427
d Force = 0.5548671E-01[ 0.554E-01, 0.555E-01] d Energy = 0.5550400E-01-0.173E-04
d Force =-0.1386649E-01[-0.140E-01,-0.137E-01] d Ewald =-0.1386675E-01 0.259E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.49E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 163 -------------------------------------------
--------------------------------------------
Iteration 163( 1) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 163( 2) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 163( 3) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 163( 4) number of electron 1312.0000260 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.2950092 -506.6680253 -543.0169463 -5.3733430 -4.1240965 37.4300860
in kB -173.5866063 -165.2293963 -177.0831348 -1.7522997 -1.3449082 12.2063170
external PRESSURE = -171.9663791 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.71 kB
total pressure = -168.26 kB
Total+kin. -169.808 -161.315 -173.647 -2.179 -1.013 12.293
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12489 1.33815 16.78571 0.172545 -0.629725 0.023921
4.13568 1.63301 6.54938 -2.144068 -0.879556 -1.381879
1.37726 3.74641 1.97384 -1.171290 -0.290246 -0.692389
4.15757 4.05799 4.13498 0.917015 0.476972 1.288066
1.77543 1.76810 8.61898 -0.029308 0.943506 0.074129
4.08780 1.03131 14.66398 -0.933708 -0.750375 -1.338439
2.40385 4.12818 10.64643 0.778582 0.959428 -1.648063
4.57595 3.98493 13.03133 0.299628 -0.060586 -0.411947
1.39691 5.47929 16.38837 -1.166196 1.082648 0.689301
4.99709 5.44412 6.84230 -2.514161 1.469381 -1.093745
0.97854 10.59891 2.66092 -0.646470 -0.120993 2.253794
3.99547 10.73450 3.83876 -1.169105 1.011840 -1.811964
2.63213 6.34940 8.69375 0.754393 -2.416954 -0.128571
3.99920 6.59751 15.27467 -0.770295 0.314285 0.501360
1.39670 9.61789 12.04339 1.189700 -0.656178 1.747393
4.21335 9.19222 13.34119 -0.237157 0.338186 -0.654191
1.24153 13.26302 0.27329 -0.180834 1.178565 -0.986233
4.01076 13.25840 5.88180 -1.383045 -0.484740 -0.213052
1.52513 15.85446 2.12474 -0.307700 0.220100 -0.102682
4.10039 16.17313 4.30039 -0.314028 0.066906 -0.389966
1.48915 12.63324 7.77368 -0.658789 -0.283178 -3.245036
3.63367 12.44803 15.00146 -1.576082 -0.842964 -1.397995
1.20634 16.34057 10.87236 -2.777277 2.485874 2.554015
3.83286 15.29759 12.83484 -0.652762 -0.126296 0.250181
6.87613 1.21283 16.74761 0.864917 -0.860132 0.185721
8.16570 2.78503 6.40507 1.756197 -4.864182 -1.466841
7.01202 3.81098 2.00311 -0.641201 0.326571 -1.016846
10.05657 4.15640 4.24659 0.588874 -0.109900 -0.404136
6.64768 1.48686 8.77547 0.962700 -1.155028 1.297979
9.64189 1.56106 14.56447 0.074217 0.110326 -0.382060
7.18960 3.98530 11.03464 0.119805 -0.631381 0.462211
9.97909 4.17267 12.52832 0.295472 0.345281 0.190403
6.73063 6.66284 0.02257 0.719408 -0.261294 0.600255
9.77639 6.67569 6.79543 1.811396 2.838756 -0.223278
6.05759 9.64930 1.45736 -2.180423 -1.557161 0.360014
10.02136 9.58420 5.20985 1.010848 -0.447804 0.503392
7.09504 6.38578 8.92879 -1.854425 1.538595 1.356282
8.98747 7.03048 14.35734 2.033503 -0.057679 0.730347
6.78114 9.00696 11.19252 2.152835 0.116672 0.617389
9.74114 9.99927 12.45395 0.134309 -0.292539 -0.547561
8.04851 13.04874 15.66937 2.402344 1.002465 -0.809986
10.01603 12.21643 6.76700 0.445594 -0.232041 2.829384
6.37767 16.55786 2.34529 -1.558669 0.393991 -1.311988
7.28139 1.58649 4.11716 -1.968021 -0.027085 0.042646
7.09442 13.61213 7.76579 0.347268 -1.818126 1.835022
10.46564 13.17274 13.93799 0.109548 -0.227522 0.256515
6.57927 15.69577 10.38912 0.725136 -0.892250 -0.480160
9.59298 15.91951 12.30726 0.426416 -0.348069 0.012680
12.48510 1.94916 16.78114 0.835389 1.007799 -1.360397
16.02598 1.43757 6.61637 0.295646 -0.093622 0.294873
12.97168 4.36931 2.17118 -0.667251 -0.469457 -1.629359
15.86336 3.83952 4.27402 1.271027 -0.262505 0.300799
13.43934 1.47094 8.94953 1.373676 0.180475 2.361489
15.24567 1.38150 14.75962 -0.699906 -0.537699 0.056314
12.79678 4.42492 10.67400 -0.650285 0.435687 -0.258679
14.98594 4.45696 13.25800 -2.367249 0.696406 0.221845
13.59110 7.26231 1.11611 0.654782 -0.903591 1.187951
15.95663 6.65068 5.90816 4.208873 0.591308 0.221247
12.95662 8.57968 4.05999 0.080949 4.148793 -2.351233
15.87593 9.80164 4.92879 0.603921 -0.320147 -0.972663
12.46817 7.05577 8.59730 -4.006829 2.336051 2.449664
15.51200 6.68332 15.65193 -0.394473 -0.349281 0.197226
12.18843 9.87566 10.26955 -2.328708 0.340668 -2.884282
16.31479 9.70889 14.26954 2.196495 -1.314654 2.293862
13.00954 13.74191 15.99091 1.301526 0.149595 -1.223402
15.55946 12.86962 6.47609 0.203832 0.638067 -0.049108
14.10192 14.92465 1.84088 0.261880 0.841770 -0.600792
16.05281 15.64012 4.31740 0.034596 -0.268970 -1.108361
12.71223 12.95850 8.67420 -0.693531 0.017127 0.379092
15.95990 12.85813 15.13181 0.253499 -0.361727 0.255213
12.74342 15.72362 10.85404 0.374718 0.540251 0.251167
15.55660 15.38926 12.82195 0.338138 -0.064454 -1.012310
0.33770 16.97286 1.02583 3.879277 0.431277 -0.156270
3.19589 3.00180 5.51198 3.781818 -1.124459 -0.589038
2.26009 2.50823 0.79575 -4.035286 -0.394726 0.842152
4.97368 5.57593 4.98603 -1.471536 -2.672264 1.954676
5.56110 2.98518 3.19643 -1.208369 7.051396 -0.481154
2.81798 0.57735 7.54361 0.203877 4.130930 0.336227
0.40387 2.59603 7.47734 0.051191 -3.882837 0.553661
0.91746 1.10106 10.22101 2.065613 -2.482740 -2.767061
3.98543 2.09291 12.97945 1.321636 1.949051 3.155954
3.04213 3.05456 9.23691 -3.836459 -0.946740 1.391499
4.06616 4.69068 14.77871 3.058647 3.324271 -3.339609
6.49341 4.10836 12.84401 -2.864453 -0.742498 -3.223981
3.80470 4.98185 11.62812 -0.737742 -3.932665 1.403229
2.19013 0.49673 15.28610 1.360581 2.512774 1.927338
16.54196 2.37260 15.98984 0.194612 -3.987335 -0.829472
0.42355 4.96791 0.90932 3.875563 -1.197513 -0.692443
4.81864 12.47215 4.30507 -3.007222 -1.139703 2.262351
4.24684 10.17419 1.99072 3.652702 0.763027 2.686544
2.09203 10.81469 4.20715 1.895005 -0.924799 -3.820732
3.25064 5.11006 7.45247 2.535621 3.277087 0.842919
1.46442 5.48695 9.85738 3.720331 -1.060267 -0.726774
3.10144 7.78073 14.06581 4.669034 0.005283 1.165513
4.72246 10.71382 14.65666 -3.491600 -0.032337 -2.343768
5.83679 8.26831 12.69463 -3.266370 4.670073 -1.896975
3.28448 9.88994 11.90751 -1.498740 -2.134725 3.580039
2.90968 6.55005 16.79886 -0.190915 -1.665220 -3.802903
0.31345 6.41664 15.16503 -1.783285 -0.534171 4.502875
3.33955 15.05900 5.60919 3.109389 -1.122218 -2.325642
2.45030 14.64789 0.89875 -3.926260 -0.180899 1.284158
5.13834 0.54069 5.29144 -4.357425 -0.980793 1.281011
5.28030 15.28126 3.15011 -0.467265 3.821406 1.078462
2.75471 0.01282 3.15303 0.363457 -3.844748 0.300717
2.36036 12.28320 6.13329 2.004153 2.984284 2.751665
16.84003 13.64630 7.62864 1.031820 -3.307566 -1.849940
3.09608 13.45118 13.37588 2.175482 1.426616 1.656429
4.92259 16.28264 14.17492 -3.751798 1.299204 -1.780548
4.86208 14.87243 11.14359 0.968312 2.182010 1.767533
2.21428 16.42276 12.53871 1.364564 -2.317105 -2.532480
2.05716 11.95402 16.04251 2.209677 3.625620 0.393910
16.70609 14.03775 16.42637 1.597918 -3.922278 -1.229820
6.17241 16.63340 0.51973 1.167229 3.149555 1.986752
9.56247 2.59762 5.26450 -0.720158 2.920966 4.197555
7.90342 2.31376 1.09308 -5.068917 0.402668 -4.192788
10.90910 5.49860 5.57702 -3.855682 -1.001757 0.429398
11.54385 3.33386 3.09609 0.808630 3.593551 0.249714
8.43410 4.95498 3.12389 0.259211 0.138295 0.294242
8.18493 1.43649 7.69539 -3.173305 2.415870 0.051970
5.29597 2.54236 7.90964 -1.990801 -10.027964 2.933760
5.98475 16.76828 8.90881 2.375225 1.311753 2.523251
8.83051 2.87061 13.42924 4.039709 -0.033778 0.451749
7.17955 2.09360 10.55990 -1.167940 2.854721 -2.614888
10.41319 5.75073 13.71920 -2.974945 -0.757481 -1.084912
11.67246 3.31900 11.87499 -1.218434 3.759269 -0.891991
8.97340 4.70580 11.01752 -2.116411 -2.582587 2.880372
8.15700 0.52279 15.38290 0.559812 3.905334 0.870134
6.13704 4.84047 0.50602 2.489567 2.213571 1.329248
8.95527 7.96333 5.66886 3.777227 0.315320 1.393409
6.46249 7.75813 1.65109 -0.222427 1.195428 -3.380267
10.80201 10.47284 6.67096 -2.658445 1.651889 -2.160139
11.26612 9.37693 3.68802 1.124365 -1.117821 3.865136
8.47750 5.58709 7.81968 1.488586 14.071412 7.162100
5.79178 7.00553 7.72159 1.625985 -3.587739 0.063335
6.14084 4.99932 9.87198 4.251103 -0.062059 1.185851
9.69418 8.94908 14.21131 -0.929187 -1.388375 -2.566437
7.89385 7.70014 10.21443 -3.535467 -0.206655 -0.689913
10.89209 11.70101 12.64762 -2.827666 -0.299464 2.336919
10.59825 9.00928 11.05205 0.988525 3.902223 1.722372
7.91832 10.46202 11.85909 1.484123 -3.939167 -0.073070
8.63003 6.65488 16.33752 -2.955588 0.833458 -1.846704
5.69587 7.35769 15.60634 -2.104592 -3.063237 2.259732
6.71433 2.66777 5.42977 4.201051 -2.646553 -1.805388
5.95941 1.14865 3.00740 2.990910 -6.152508 -0.691002
8.21951 12.02008 7.51777 1.083773 3.289120 -0.762266
5.12415 13.11521 7.61205 1.573769 0.587962 -2.604420
9.08606 14.33379 13.26515 4.308422 1.371554 -1.151214
7.57170 14.23277 9.61463 -3.139687 1.686457 -1.730068
10.64529 0.24042 13.45957 -4.032526 0.175138 0.020738
10.75645 15.37154 10.79898 1.580630 1.733811 3.067877
7.79980 16.73128 11.66701 0.781167 -3.535783 -1.262094
9.76834 12.43361 15.46634 -2.012773 2.106211 -2.995814
14.91803 2.59218 5.48806 3.782454 0.318401 -0.257283
13.57512 3.43658 0.49469 -3.131221 -0.786450 1.859110
16.95238 5.10785 5.28630 -3.632604 -0.004622 -0.965197
0.11146 2.79359 3.14352 -0.219003 3.907059 -0.058588
14.55269 4.95659 3.27729 -0.706237 -3.986767 -1.013496
14.96993 0.54082 8.06538 -0.800066 3.736392 -1.409790
13.04203 0.66102 10.66245 0.512057 -2.357398 -2.963408
14.62286 2.52401 13.27176 2.053838 1.699243 2.920012
13.77287 3.38978 9.23239 -2.147233 -1.825599 2.388170
14.33056 5.37078 14.80866 3.269938 0.848116 -1.178089
14.17308 5.35341 11.70587 -1.144918 -4.238759 1.355017
13.59408 0.74486 15.68649 1.458768 3.888603 0.034453
10.82709 2.62531 15.86373 0.699825 -3.213387 -1.184591
12.24263 6.00435 1.66526 4.160026 -0.888456 0.491978
16.88314 8.34012 5.74039 -4.009334 0.357745 -1.706761
14.02165 8.52508 2.48353 -3.220954 -2.555514 0.586360
16.58224 11.57618 5.45157 -3.694530 -1.006419 1.459263
16.25566 9.74207 3.09383 2.540663 1.869631 3.250174
13.95929 9.60404 5.33414 1.519548 -1.423619 -3.226953
10.73141 7.61577 8.16447 -0.460429 -3.534505 -3.673651
11.62492 5.77247 9.82055 3.127072 -2.662633 -0.006733
15.02617 8.54172 15.24407 4.066429 -1.131312 -1.508544
12.60512 9.01855 8.58947 -0.818861 0.857311 3.135401
16.92345 11.19973 15.34054 -3.819407 0.305100 -2.415414
0.84603 8.80248 13.65353 -2.195519 3.267326 -1.344871
15.20748 6.41696 0.51639 -2.696987 2.499012 -2.229209
14.83968 14.33942 5.32049 3.531277 -0.572683 0.608134
13.96548 15.20106 16.92605 -1.491216 -2.723599 1.244055
16.95485 0.05622 5.49098 -3.502681 0.027547 0.084591
0.48595 14.74388 3.40738 -0.409762 4.081223 -0.514118
15.00178 16.35460 2.83760 0.295028 -3.436877 1.018542
14.04342 11.93662 7.52430 0.567691 3.655603 0.098401
11.17289 13.54773 7.61985 0.723904 -3.937447 0.251321
11.95641 11.85742 10.15316 2.123402 -1.222033 -3.109164
16.20285 13.58148 13.33077 -1.787869 2.192380 2.816138
13.63064 14.61606 9.42057 -3.521990 -1.052621 1.199846
16.26883 16.78721 14.08282 -3.382283 0.451515 -0.980693
16.34766 15.65156 11.05644 1.870977 0.668472 3.591011
13.54033 15.32365 12.63734 2.472875 0.928876 -3.201133
14.17107 12.39152 15.48227 1.830160 3.635277 -0.024953
12.02912 14.28385 14.40040 -1.313053 -3.091388 1.997119
2.78199 4.86628 2.92284 -0.263185 -2.609562 0.312600
0.65431 12.32897 1.86326 0.537251 0.602845 -0.245643
5.25616 2.11616 15.97975 0.207978 -2.272023 -0.139738
6.02128 3.96078 7.16936 -3.112539 4.926409 -0.359340
0.61234 11.31190 11.92901 4.255535 0.206262 -0.924422
4.67081 13.55929 16.06178 0.081738 0.056565 0.207116
2.13541 15.34088 9.62312 -1.395730 5.179932 1.188986
8.74981 10.79457 4.58109 0.920626 -3.781956 0.669044
8.65477 2.41297 3.14458 -0.581753 -3.109017 -0.211825
7.56253 14.93036 6.49879 1.701447 -2.227589 0.502534
11.91305 0.96155 1.27433 1.569641 -0.107565 -0.563273
12.55307 6.83170 4.65850 -7.891558 4.869657 -2.695117
13.56320 7.36704 10.09704 0.477844 -1.233983 -0.634877
13.63828 9.58116 11.42971 -3.677972 1.273288 0.709279
2.01861 3.93398 15.49121 -0.741184 1.206602 0.239773
0.80637 8.56643 10.60932 0.939311 -0.228010 1.050592
8.30436 4.36602 7.22005 3.223480 -2.528489 -1.047524
6.30901 10.13560 16.65661 -2.772069 -3.202445 -1.205063
8.18216 16.18232 2.73152 -0.206760 -1.220803 -3.312597
7.96849 16.99603 4.90964 -1.306899 2.192136 1.662020
4.06139 7.05385 9.69977 -1.966214 -0.030350 -0.262181
1.30747 3.16884 11.80005 2.138246 -1.153834 -0.575393
7.41898 6.80123 13.34953 1.811769 0.664544 1.350262
4.86971 9.23906 5.07903 -1.576441 -0.120308 1.115486
2.03269 9.36930 1.27560 -1.709329 -1.595180 0.470762
15.50731 6.31163 7.96836 0.172770 -0.550419 0.554673
1.59234 7.89374 7.66981 -0.889995 -1.239032 -0.296423
1.01780 10.76823 8.69511 -0.449640 0.812399 -0.667376
2.84692 13.68710 9.03052 2.994837 -6.611889 -2.934924
7.43330 10.75443 2.64649 -1.749533 -1.216865 -2.802132
7.04515 11.97025 0.18971 2.327479 4.975235 1.870037
9.76859 12.84081 4.73608 4.312808 5.858146 0.725453
8.09444 15.12853 16.16773 1.386877 -0.951206 0.580026
15.14139 13.10798 2.18729 0.808601 0.733577 -1.142876
5.32775 9.80779 9.85233 -0.217772 1.043697 0.633603
7.01205 12.79061 13.82049 -0.770703 -2.189421 -0.222244
12.11788 14.73157 2.60758 -0.589229 2.222721 0.758936
11.72545 1.30674 7.69586 0.754583 0.115151 -1.266688
0.10022 4.74695 13.15859 -3.058361 1.581090 1.666242
14.18027 6.67689 4.84336 12.798964 -0.796303 1.415902
15.30248 10.50471 12.58142 -0.311986 0.880852 4.689695
12.78620 8.35541 16.47399 0.875129 0.630190 0.001934
11.62541 12.89956 0.35471 0.229915 0.151253 0.518194
3.26746 5.44088 2.15090 0.624799 0.169575 -0.686311
1.70662 12.45462 2.11020 1.532191 -0.638627 -0.255628
4.61898 2.40495 16.83976 0.072763 -0.215005 -0.155968
2.21977 5.58741 3.49687 -0.476531 0.272116 0.686418
0.27542 11.65214 1.10542 0.234550 -1.151132 -1.269012
5.57080 3.01407 15.46048 0.166630 0.323048 -0.257548
6.09391 8.98297 4.65600 0.683677 0.257649 -0.713550
2.26869 10.10564 0.18337 -0.253625 0.829545 -0.071161
15.01969 7.47568 8.52382 0.613198 -0.095472 -0.988308
2.44176 8.88291 7.40796 0.890791 -0.095780 0.060347
2.03425 10.47543 9.57302 0.078280 1.022780 -0.710144
3.98870 12.96220 9.12922 0.730284 -1.450199 -0.670110
6.92448 12.00912 2.87367 -0.376464 -0.526785 0.023683
7.27736 12.54741 1.34120 1.165840 2.646466 0.579068
8.51299 13.23395 4.53379 -0.345582 -0.027664 0.334144
6.98239 15.68986 15.68451 -0.365695 -0.770241 -0.432459
14.44254 12.31340 2.95067 -1.363066 -0.212950 0.778111
5.89233 10.04200 8.65289 0.854362 -0.145432 0.082985
6.86923 13.92770 13.15345 0.289381 0.836430 0.322887
11.94850 13.48870 3.04830 0.637888 -0.477229 -0.025969
10.64922 1.02751 8.42931 -0.027577 -0.124048 0.921409
0.32843 5.84608 12.43023 -0.544893 0.391751 -0.228980
13.54651 5.51934 5.12659 3.647404 -2.245190 1.889600
16.00678 10.26210 11.51065 0.741434 -0.671658 -0.224915
11.50106 8.09778 16.35767 -1.079825 -0.716903 0.574991
11.74000 11.56562 0.27347 0.383350 -0.325830 -0.746624
6.96380 4.06115 6.72201 -1.805206 0.385156 -0.736970
6.03751 3.79821 8.24500 0.981564 2.215312 0.732045
5.55119 3.11199 6.65150 -0.046354 2.030904 -2.356644
16.98905 11.46556 12.73701 -0.527681 1.103989 1.496209
1.39388 12.07331 11.97016 0.438169 0.291844 -0.102233
0.07319 11.42582 11.01636 -0.291809 0.424788 -0.873085
5.74041 13.51596 15.74956 -1.117769 0.290684 0.064048
4.29900 14.60288 16.03549 -0.024246 -0.341133 -0.158081
4.61169 13.20798 0.10404 -0.076049 0.083402 -0.078994
1.47967 14.59613 9.19211 -2.459641 1.239017 0.505838
2.51981 16.01553 8.83875 -0.052259 0.136545 0.107396
2.98504 14.90178 10.16050 0.033144 1.859042 1.844161
7.85491 10.28096 4.28110 -0.288431 -1.202943 1.219032
8.47830 11.46503 5.33742 -1.284914 -0.312899 1.365412
9.16744 11.39344 3.75156 -0.397301 -1.675214 -0.053977
9.56710 2.39019 3.75503 -0.081267 -0.856044 -0.986815
8.81647 1.84799 2.21240 0.701024 0.115000 0.727060
8.42813 3.46359 3.00101 0.693276 0.070173 -0.043101
6.93181 15.50434 7.13291 -1.500427 0.708830 1.492505
7.35073 14.06972 5.84521 -0.455597 -0.571329 0.102787
6.95730 15.45486 5.74130 -0.270574 0.288144 -0.361554
12.62135 1.13088 2.11724 -0.351128 -0.073277 -0.388035
10.93785 1.30396 1.51655 -1.074540 0.353331 0.413218
11.90035 16.89801 1.02204 -0.098291 -0.151381 -0.128640
13.03206 6.07547 3.97541 -3.583787 -0.041419 -1.993926
12.89989 6.75956 5.71364 -3.261620 0.664159 1.372036
11.46278 6.69092 4.67713 -0.857349 -0.556262 0.145339
14.07899 8.27895 9.96267 0.862638 0.415937 -0.670844
12.91972 7.42924 10.97442 -0.452787 -0.444226 -0.394151
14.24360 6.55648 10.21248 0.724444 -0.775879 0.338301
13.40950 10.09643 12.41011 -1.001900 -0.559044 -1.391334
13.81010 8.56182 11.62570 0.254720 -0.585616 0.987177
14.51173 9.99517 10.99660 -0.295181 0.248844 -1.775257
2.24870 4.21448 14.45830 -0.491860 -0.294495 0.366801
2.89291 3.58685 16.01674 0.178266 -0.094627 0.067711
1.26148 3.17779 15.51075 -0.940521 -0.234793 -0.178601
1.36564 7.62481 10.54292 -0.349808 -0.115740 0.282524
16.73917 8.35796 10.68765 -0.245946 -0.145538 0.025321
1.01722 9.07421 9.65992 -0.412535 -0.724152 0.513176
7.86365 5.13559 6.50151 -0.274948 -1.754901 -3.146548
7.70058 4.26110 8.14951 -0.180856 -2.661600 0.748229
9.43603 4.54860 7.39749 1.439345 -3.098520 -1.452041
5.65404 11.04068 16.40687 0.065761 -2.411467 -0.409596
7.35599 10.34456 16.44484 0.206937 -1.635459 -0.632326
5.95685 9.30789 16.05401 -0.234159 -0.603132 -0.488309
8.72673 15.97265 1.80729 -0.059523 -0.264652 -0.439180
8.67096 0.01097 3.20663 0.297539 -0.056825 -0.879786
8.22928 15.31186 3.37173 0.467409 -0.478321 -0.184684
9.01726 16.91947 4.70217 0.674596 -0.294340 0.633629
7.41291 16.14644 4.49696 0.127687 0.615586 0.691149
7.81680 0.05670 5.97347 0.098911 0.240282 0.522241
4.82809 6.32032 9.81754 0.145750 -0.500201 0.429431
4.45939 7.89234 9.13267 -0.329064 -0.088626 0.176069
3.67316 7.34720 10.68257 0.096797 0.169485 -0.011850
1.42514 2.08984 11.66803 0.347199 0.149269 -0.154748
1.61153 3.36404 12.84647 0.174789 -0.387247 -0.747911
0.27834 3.44793 11.61988 0.098173 -0.562757 -0.601281
6.56417 6.90010 14.04152 0.690116 0.006903 -0.557925
7.44134 7.53244 12.52418 0.781886 -0.668579 0.677401
7.42522 5.85492 12.89532 0.145822 -1.438764 -0.385343
-----------------------------------------------------------------------------------
total drift: 0.039923 0.034050 -0.054584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.8597943250 eV
energy without entropy= -1802.8164175744 energy(sigma->0) = -1802.84533541
d Force = 0.5578040E-01[ 0.557E-01, 0.558E-01] d Energy = 0.5574064E-01 0.398E-04
d Force =-0.1358008E-01[-0.137E-01,-0.134E-01] d Ewald =-0.1358009E-01 0.158E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.50E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 164 -------------------------------------------
--------------------------------------------
Iteration 164( 1) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 164( 2) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 164( 3) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 164( 4) number of electron 1312.0000261 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.3611947 -506.7597930 -543.0759150 -5.3725199 -4.1426815 37.4118416
in kB -173.6081900 -165.2593226 -177.1023650 -1.7520313 -1.3509689 12.2003673
external PRESSURE = -171.9899592 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.72 kB
total pressure = -168.27 kB
Total+kin. -169.818 -161.329 -173.658 -2.182 -1.017 12.289
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12490 1.33809 16.78573 0.171930 -0.629326 0.024102
4.13564 1.63300 6.54939 -2.141871 -0.877995 -1.380021
1.37722 3.74638 1.97384 -1.170467 -0.290215 -0.691343
4.15755 4.05800 4.13495 0.918761 0.476578 1.288335
1.77543 1.76811 8.61903 -0.029269 0.943877 0.073166
4.08775 1.03130 14.66398 -0.933059 -0.750153 -1.338649
2.40385 4.12814 10.64642 0.779779 0.961335 -1.649617
4.57589 3.98495 13.03128 0.300080 -0.059933 -0.411825
1.39693 5.47928 16.38841 -1.165701 1.082095 0.688086
4.99711 5.44410 6.84226 -2.515884 1.472017 -1.093800
0.97853 10.59893 2.66092 -0.646896 -0.119366 2.254212
3.99549 10.73452 3.83877 -1.170438 1.011344 -1.812105
2.63215 6.34944 8.69376 0.754551 -2.418474 -0.128286
3.99921 6.59753 15.27466 -0.770900 0.313027 0.500220
1.39665 9.61786 12.04336 1.191394 -0.655847 1.747737
4.21336 9.19219 13.34122 -0.237042 0.338563 -0.656190
1.24150 13.26301 0.27327 -0.182632 1.178830 -0.986193
4.01080 13.25838 5.88178 -1.383730 -0.484544 -0.212797
1.52510 15.85445 2.12471 -0.308707 0.218450 -0.101335
4.10032 16.17311 4.30038 -0.313990 0.067492 -0.390395
1.48917 12.63324 7.77363 -0.663597 -0.282122 -3.244936
3.63371 12.44806 15.00146 -1.577275 -0.844443 -1.398889
1.20636 16.34057 10.87236 -2.779552 2.486465 2.557679
3.83280 15.29765 12.83487 -0.652119 -0.127258 0.249908
6.87608 1.21285 16.74763 0.866190 -0.860541 0.185493
8.16571 2.78499 6.40503 1.757606 -4.862625 -1.464660
7.01202 3.81095 2.00309 -0.640097 0.326142 -1.015643
10.05653 4.15640 4.24657 0.590220 -0.109203 -0.403271
6.64763 1.48684 8.77552 0.961635 -1.152611 1.295971
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9.43672 4.54826 7.39714 1.424256 -3.093570 -1.450878
5.65363 11.04049 16.40658 0.071647 -2.413560 -0.406918
7.35599 10.34438 16.44458 0.205826 -1.634157 -0.631777
5.95671 9.30766 16.05426 -0.233592 -0.602775 -0.488352
8.72679 15.97270 1.80727 -0.060573 -0.264817 -0.438367
8.67118 0.01086 3.20644 0.298102 -0.053682 -0.876225
8.22927 15.31190 3.37162 0.467544 -0.479079 -0.183779
9.01721 16.91939 4.70246 0.676229 -0.295074 0.631811
7.41274 16.14647 4.49698 0.128448 0.615479 0.690853
7.81668 0.05670 5.97346 0.098260 0.240270 0.524772
4.82807 6.32039 9.81760 0.148382 -0.503138 0.429754
4.45934 7.89213 9.13243 -0.328683 -0.087294 0.177219
3.67307 7.34709 10.68263 0.097626 0.170235 -0.012964
1.42511 2.08982 11.66819 0.346824 0.149578 -0.156163
1.61194 3.36376 12.84644 0.172466 -0.385239 -0.748681
0.27851 3.44803 11.61981 0.096302 -0.562223 -0.600526
6.56423 6.90013 14.04174 0.690122 0.007733 -0.560402
7.44178 7.53210 12.52390 0.779203 -0.667619 0.679068
7.42515 5.85501 12.89541 0.145600 -1.445665 -0.387188
-----------------------------------------------------------------------------------
total drift: 0.039791 0.040374 -0.058693
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.9158902145 eV
energy without entropy= -1802.8727770608 energy(sigma->0) = -1802.90151916
d Force = 0.5607043E-01[ 0.560E-01, 0.561E-01] d Energy = 0.5609589E-01-0.255E-04
d Force =-0.1330243E-01[-0.135E-01,-0.131E-01] d Ewald =-0.1330166E-01-0.763E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.50E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 165 -------------------------------------------
--------------------------------------------
Iteration 165( 1) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 165( 2) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 165( 3) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 165( 4) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 165( 5) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 165( 6) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 165( 7) number of electron 1312.0000261 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.4215560 -506.7993673 -543.1501385 -5.3772617 -4.1525707 37.3833943
in kB -173.6278744 -165.2722282 -177.1265700 -1.7535776 -1.3541939 12.1910904
external PRESSURE = -172.0088909 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.73 kB
total pressure = -168.27 kB
Total+kin. -169.826 -161.325 -173.673 -2.186 -1.018 12.281
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12492 1.33802 16.78575 0.171958 -0.628237 0.023665
4.13560 1.63299 6.54940 -2.139200 -0.876825 -1.378263
1.37718 3.74635 1.97384 -1.170053 -0.290512 -0.691084
4.15753 4.05801 4.13492 0.920136 0.475997 1.288729
1.77543 1.76812 8.61907 -0.030156 0.943262 0.073710
4.08770 1.03129 14.66399 -0.932663 -0.750168 -1.338185
2.40386 4.12810 10.64641 0.780751 0.962544 -1.650833
4.57583 3.98496 13.03123 0.300637 -0.059825 -0.411192
1.39694 5.47927 16.38845 -1.166163 1.081464 0.686641
4.99713 5.44407 6.84222 -2.516875 1.474084 -1.094050
0.97851 10.59895 2.66092 -0.646540 -0.119693 2.255487
3.99551 10.73454 3.83877 -1.170642 1.011577 -1.812938
2.63218 6.34949 8.69377 0.754275 -2.420076 -0.128085
3.99923 6.59756 15.27465 -0.770645 0.311958 0.499663
1.39660 9.61783 12.04332 1.192277 -0.655272 1.748391
4.21337 9.19215 13.34125 -0.237468 0.338726 -0.657677
1.24147 13.26300 0.27326 -0.181664 1.179082 -0.986334
4.01083 13.25837 5.88175 -1.384065 -0.484596 -0.212123
1.52507 15.85445 2.12468 -0.307409 0.218968 -0.101383
4.10024 16.17309 4.30037 -0.313376 0.067584 -0.390523
1.48920 12.63324 7.77358 -0.660652 -0.281614 -3.242482
3.63376 12.44809 15.00146 -1.578143 -0.845197 -1.400084
1.20638 16.34057 10.87237 -2.779761 2.487538 2.554711
3.83274 15.29771 12.83490 -0.651796 -0.127258 0.249639
6.87602 1.21286 16.74764 0.866612 -0.860539 0.185318
8.16571 2.78496 6.40499 1.758510 -4.861606 -1.461857
7.01202 3.81093 2.00306 -0.638232 0.325717 -1.014802
10.05649 4.15640 4.24655 0.590244 -0.109064 -0.402958
6.64758 1.48683 8.77556 0.961031 -1.150646 1.293642
9.64183 1.56113 14.56445 0.073750 0.109282 -0.381462
7.18958 3.98531 11.03466 0.119311 -0.632066 0.462169
9.97916 4.17267 12.52830 0.294827 0.345992 0.190627
6.73064 6.66285 0.02258 0.719563 -0.261921 0.600401
9.77638 6.67578 6.79542 1.806281 2.832914 -0.220807
6.05754 9.64927 1.45743 -2.177997 -1.555339 0.358163
10.02133 9.58419 5.20996 1.013782 -0.448874 0.501702
7.09504 6.38580 8.92893 -1.852276 1.534362 1.351432
8.98737 7.03045 14.35740 2.034495 -0.057711 0.730853
6.78115 9.00694 11.19249 2.150438 0.117868 0.618744
9.74120 9.99919 12.45385 0.133327 -0.291683 -0.546491
8.04853 13.04873 15.66946 2.404124 1.003821 -0.812043
10.01603 12.21647 6.76721 0.444185 -0.232281 2.824611
6.37762 16.55786 2.34529 -1.556027 0.394505 -1.312250
7.28142 1.58654 4.11717 -1.966465 -0.031199 0.041666
7.09438 13.61199 7.76582 0.347241 -1.816985 1.834351
10.46571 13.17282 13.93789 0.109821 -0.227767 0.259406
6.57934 15.69586 10.38910 0.725481 -0.892639 -0.478211
9.59293 15.91945 12.30730 0.427184 -0.348366 0.013161
12.48510 1.94917 16.78108 0.836123 1.006921 -1.359754
16.02605 1.43752 6.61632 0.295324 -0.094818 0.295086
12.97161 4.36927 2.17112 -0.667853 -0.469228 -1.628569
15.86335 3.83951 4.27406 1.270928 -0.263013 0.301536
13.43939 1.47090 8.94947 1.372092 0.180119 2.360121
15.24567 1.38148 14.75954 -0.700494 -0.536788 0.056439
12.79677 4.42501 10.67399 -0.651091 0.434623 -0.260355
14.98591 4.45693 13.25802 -2.365543 0.696343 0.222846
13.59122 7.26235 1.11616 0.652961 -0.902534 1.186891
15.95670 6.65079 5.90821 4.206914 0.590706 0.220653
12.95665 8.57976 4.06012 0.079239 4.142669 -2.352068
15.87603 9.80155 4.92882 0.601804 -0.319000 -0.973692
12.46802 7.05586 8.59728 -4.002759 2.334953 2.449175
15.51204 6.68333 15.65187 -0.395350 -0.348353 0.198506
12.18842 9.87569 10.26951 -2.328812 0.339005 -2.883903
16.31489 9.70887 14.26949 2.195701 -1.314299 2.294166
13.00956 13.74189 15.99086 1.299962 0.149405 -1.219932
15.55947 12.86956 6.47607 0.204305 0.640218 -0.049367
14.10199 14.92463 1.84082 0.258079 0.841916 -0.599848
16.05286 15.64009 4.31748 0.032742 -0.269136 -1.110429
12.71215 12.95852 8.67428 -0.691231 0.017370 0.378079
15.95983 12.85810 15.13178 0.253273 -0.362028 0.256910
12.74346 15.72360 10.85402 0.374373 0.541060 0.251853
15.55661 15.38927 12.82197 0.338176 -0.063994 -1.013231
0.33772 16.97287 1.02590 3.879451 0.431255 -0.157126
3.19600 3.00189 5.51204 3.781115 -1.125255 -0.589073
2.25993 2.50821 0.79565 -4.034423 -0.395356 0.842077
4.97366 5.57575 4.98607 -1.472017 -2.671076 1.952075
5.56095 2.98533 3.19651 -1.209625 7.047201 -0.479198
2.81801 0.57740 7.54359 0.204774 4.131518 0.335424
0.40388 2.59587 7.47747 0.051500 -3.882091 0.553135
0.91739 1.10098 10.22099 2.066322 -2.482179 -2.766183
3.98544 2.09291 12.97952 1.320905 1.949109 3.155677
3.04209 3.05452 9.23697 -3.836127 -0.946724 1.390768
4.06618 4.69091 14.77868 3.057351 3.323522 -3.338606
6.49329 4.10835 12.84395 -2.863872 -0.742424 -3.223943
3.80460 4.98184 11.62821 -0.736986 -3.932925 1.402897
2.19019 0.49670 15.28605 1.360782 2.512622 1.927425
16.54213 2.37255 15.98976 0.194299 -3.987878 -0.828870
0.42365 4.96791 0.90934 3.874424 -1.197443 -0.691446
4.81858 12.47224 4.30518 -3.006817 -1.139702 2.262393
4.24677 10.17430 1.99083 3.652893 0.762929 2.686847
2.09207 10.81471 4.20707 1.895519 -0.924829 -3.819492
3.25062 5.11015 7.45245 2.536360 3.276585 0.842422
1.46448 5.48698 9.85743 3.719724 -1.061014 -0.726693
3.10155 7.78079 14.06577 4.669043 0.005362 1.166147
4.72247 10.71394 14.65674 -3.492206 -0.031245 -2.343578
5.83667 8.26851 12.69447 -3.261935 4.666023 -1.894698
3.28448 9.88997 11.90753 -1.499130 -2.135718 3.580644
2.90965 6.54993 16.79871 -0.190542 -1.663962 -3.800929
0.31347 6.41662 15.16523 -1.783428 -0.533870 4.501805
3.33965 15.05910 5.60915 3.108895 -1.122081 -2.326276
2.45034 14.64774 0.89878 -3.927014 -0.179407 1.283973
5.13823 0.54085 5.29144 -4.357473 -0.980277 1.281344
5.28034 15.28135 3.15003 -0.467414 3.820185 1.078379
2.75477 0.01267 3.15286 0.363130 -3.843885 0.301519
2.36031 12.28326 6.13335 2.005094 2.983803 2.750310
16.84000 13.64619 7.62863 1.030915 -3.307593 -1.850889
3.09608 13.45127 13.37589 2.175532 1.427616 1.656071
4.92260 16.28279 14.17481 -3.753109 1.298682 -1.780288
4.86214 14.87245 11.14373 0.968020 2.182719 1.767261
2.21427 16.42270 12.53860 1.365182 -2.316721 -2.531024
2.05722 11.95403 16.04256 2.209297 3.625504 0.394070
16.70619 14.03766 16.42636 1.597729 -3.921965 -1.230183
6.17244 16.63352 0.51965 1.166521 3.148857 1.987154
9.56236 2.59764 5.26469 -0.719898 2.919780 4.192618
7.90336 2.31381 1.09291 -5.068119 0.402536 -4.190834
10.90903 5.49858 5.57691 -3.856372 -1.001803 0.432173
11.54384 3.33389 3.09607 0.809561 3.593051 0.248504
8.43413 4.95498 3.12396 0.259484 0.134706 0.294312
8.18495 1.43660 7.69554 -3.173596 2.415285 0.050936
5.29598 2.54213 7.90971 -1.984394 -10.023434 2.928471
5.98483 16.76854 8.90876 2.374812 1.309296 2.524582
8.83050 2.87066 13.42933 4.039846 -0.034044 0.451568
7.17950 2.09364 10.55990 -1.168548 2.854356 -2.615338
10.41318 5.75076 13.71919 -2.974284 -0.758347 -1.085304
11.67251 3.31906 11.87499 -1.218742 3.759299 -0.891551
8.97337 4.70571 11.01749 -2.116131 -2.581870 2.880697
8.15708 0.52290 15.38290 0.559994 3.904931 0.869609
6.13709 4.84045 0.50606 2.489050 2.214292 1.328258
8.95518 7.96324 5.66889 3.777696 0.315058 1.394398
6.46252 7.75819 1.65106 -0.223207 1.194200 -3.379375
10.80197 10.47289 6.67084 -2.657445 1.650961 -2.157668
11.26611 9.37692 3.68793 1.124349 -1.117357 3.867450
8.47735 5.58726 7.81983 1.477647 14.029027 7.143126
5.79176 7.00541 7.72163 1.627070 -3.586327 0.064290
6.14076 4.99935 9.87207 4.252398 -0.061250 1.185092
9.69416 8.94900 14.21138 -0.929445 -1.388959 -2.567198
7.89382 7.70018 10.21447 -3.534703 -0.207950 -0.690755
10.89216 11.70101 12.64766 -2.827557 -0.299372 2.335913
10.59822 9.00935 11.05201 0.988495 3.901596 1.722114
7.91831 10.46192 11.85896 1.484552 -3.939246 -0.073117
8.63009 6.65483 16.33742 -2.955900 0.833256 -1.846857
5.69585 7.35760 15.60628 -2.104578 -3.062423 2.260153
6.71447 2.66778 5.42981 4.197992 -2.646912 -1.807822
5.95956 1.14840 3.00727 2.988862 -6.144668 -0.689231
8.21962 12.01994 7.51766 1.083918 3.289056 -0.760576
5.12412 13.11522 7.61199 1.574429 0.587204 -2.604016
9.08610 14.33398 13.26514 4.307365 1.371510 -1.152085
7.57168 14.23272 9.61480 -3.139712 1.687136 -1.730434
10.64524 0.24047 13.45949 -4.032748 0.175157 0.020943
10.75648 15.37145 10.79919 1.580445 1.733925 3.066821
7.79976 16.73119 11.66699 0.780741 -3.535448 -1.262775
9.76820 12.43372 15.46620 -2.011188 2.105753 -2.994906
14.91820 2.59212 5.48803 3.782166 0.319136 -0.257387
13.57505 3.43647 0.49462 -3.130795 -0.785310 1.858936
16.95234 5.10777 5.28635 -3.632395 -0.004410 -0.965279
0.11164 2.79353 3.14368 -0.219298 3.907318 -0.060175
14.55268 4.95639 3.27723 -0.705708 -3.986642 -1.012571
14.96992 0.54075 8.06526 -0.799491 3.736912 -1.409256
13.04200 0.66094 10.66237 0.512311 -2.357709 -2.962726
14.62292 2.52407 13.27199 2.053253 1.698414 2.918930
13.77271 3.38983 9.23227 -2.145920 -1.825033 2.388736
14.33070 5.37076 14.80874 3.269028 0.847897 -1.178854
14.17313 5.35344 11.70586 -1.145293 -4.238964 1.355599
13.59393 0.74508 15.68649 1.459793 3.887423 0.033778
10.82714 2.62525 15.86383 0.699629 -3.212491 -1.185072
12.24263 6.00439 1.66534 4.159962 -0.889882 0.491530
16.88306 8.34002 5.74038 -4.008414 0.358137 -1.706592
14.02153 8.52524 2.48360 -3.219261 -2.556208 0.586106
16.58210 11.57631 5.45156 -3.693962 -1.007825 1.459708
16.25561 9.74211 3.09396 2.541059 1.868852 3.250646
13.95935 9.60391 5.33415 1.519569 -1.423039 -3.226295
10.73133 7.61571 8.16446 -0.461433 -3.533141 -3.672869
11.62496 5.77234 9.82054 3.126619 -2.661941 -0.005903
15.02631 8.54174 15.24407 4.066376 -1.131982 -1.508764
12.60512 9.01857 8.58946 -0.818764 0.856566 3.135011
16.92334 11.19977 15.34054 -3.818687 0.304754 -2.416057
0.84606 8.80249 13.65346 -2.195677 3.267118 -1.344512
15.20735 6.41700 0.51626 -2.694999 2.498233 -2.227406
14.83973 14.33935 5.32050 3.531477 -0.572807 0.608357
13.96544 15.20098 16.92628 -1.489752 -2.722227 1.242056
16.95480 0.05625 5.49098 -3.501933 0.027718 0.085022
0.48593 14.74405 3.40745 -0.408861 4.080471 -0.514686
15.00185 16.35441 2.83753 0.295511 -3.435492 1.019500
14.04332 11.93675 7.52435 0.567126 3.654666 0.099087
11.17289 13.54765 7.61980 0.723096 -3.937716 0.252466
11.95659 11.85748 10.15324 2.122486 -1.222087 -3.109649
16.20285 13.58159 13.33087 -1.788323 2.192770 2.815143
13.63049 14.61603 9.42051 -3.522051 -1.053022 1.200329
16.26869 16.78727 14.08267 -3.382122 0.451640 -0.979931
16.34762 15.65172 11.05645 1.870951 0.667760 3.591874
13.54035 15.32378 12.63720 2.472453 0.927873 -3.200590
14.17106 12.39158 15.48230 1.831543 3.635316 -0.026370
12.02905 14.28382 14.40042 -1.313287 -3.090998 1.994980
2.78211 4.86620 2.92290 -0.265816 -2.607178 0.309823
0.65455 12.32902 1.86326 0.538296 0.596591 -0.249973
5.25620 2.11606 15.97976 0.202874 -2.269650 -0.134656
6.02129 3.96114 7.16924 -3.125657 4.913196 -0.355754
0.61253 11.31194 11.92900 4.267916 0.205111 -0.935955
4.67071 13.55927 16.06160 0.086427 0.064251 0.213273
2.13535 15.34107 9.62318 -1.382094 5.170801 1.183830
8.74990 10.79437 4.58119 0.924991 -3.785483 0.656215
8.65483 2.41281 3.14444 -0.577953 -3.107510 -0.211030
7.56257 14.93025 6.49876 1.695376 -2.228484 0.491438
11.91314 0.96157 1.27430 1.580448 -0.110332 -0.562710
12.55272 6.83163 4.65837 -7.865817 4.854187 -2.683648
13.56324 7.36699 10.09715 0.462248 -1.239635 -0.634346
13.63821 9.58111 11.42966 -3.688106 1.284382 0.719304
2.01859 3.93394 15.49106 -0.743353 1.212696 0.241707
0.80628 8.56644 10.60939 0.940086 -0.233381 1.045564
8.30451 4.36596 7.22005 3.230674 -2.502384 -1.039034
6.30903 10.13541 16.65658 -2.778039 -3.192738 -1.204024
8.18216 16.18244 2.73147 -0.207943 -1.225817 -3.317538
7.96847 16.99583 4.90981 -1.313401 2.196668 1.655071
4.06146 7.05377 9.69989 -1.973595 -0.026087 -0.263198
1.30768 3.16893 11.79992 2.140647 -1.158471 -0.567698
7.41887 6.80111 13.34959 1.813019 0.678768 1.353359
4.86983 9.23907 5.07893 -1.580428 -0.119362 1.117528
2.03276 9.36923 1.27576 -1.709813 -1.592442 0.468174
15.50726 6.31156 7.96839 0.169879 -0.541402 0.557085
1.59234 7.89373 7.66980 -0.889398 -1.238970 -0.296188
1.01775 10.76820 8.69505 -0.441589 0.811738 -0.661306
2.84705 13.68704 9.03046 2.993414 -6.597173 -2.925917
7.43330 10.75448 2.64648 -1.751768 -1.208194 -2.797674
7.04517 11.97032 0.18968 2.321737 4.965349 1.865369
9.76863 12.84083 4.73614 4.311606 5.854387 0.727202
8.09441 15.12861 16.16774 1.385864 -0.951784 0.579244
15.14134 13.10797 2.18713 0.814638 0.736877 -1.147966
5.32765 9.80776 9.85238 -0.215565 1.043483 0.630273
7.01214 12.79055 13.82056 -0.769761 -2.192704 -0.221586
12.11782 14.73162 2.60751 -0.587661 2.224363 0.758623
11.72545 1.30685 7.69583 0.753887 0.116005 -1.265500
0.10019 4.74705 13.15864 -3.055793 1.579028 1.663268
14.18043 6.67686 4.84340 12.767054 -0.800596 1.414052
15.30259 10.50473 12.58148 -0.318941 0.883389 4.694180
12.78623 8.35534 16.47401 0.879439 0.630760 0.002844
11.62550 12.89960 0.35468 0.230183 0.149091 0.517402
3.26698 5.44124 2.15084 0.625625 0.167984 -0.685137
1.70712 12.45446 2.10991 1.528417 -0.639955 -0.256556
4.61898 2.40469 16.84012 0.076658 -0.215961 -0.162350
2.21960 5.58723 3.49679 -0.476578 0.271607 0.687673
0.27646 11.65150 1.10525 0.237824 -1.146194 -1.264995
5.57064 3.01400 15.46039 0.166266 0.322847 -0.256313
6.09376 8.98300 4.65565 0.688025 0.256612 -0.715242
2.26824 10.10601 0.18360 -0.253545 0.827191 -0.069785
15.01987 7.47620 8.52394 0.616058 -0.104115 -0.991824
2.44192 8.88277 7.40805 0.890513 -0.095314 0.060255
2.03492 10.47582 9.57291 0.070269 1.022633 -0.715204
3.98904 12.96159 9.12878 0.723401 -1.443277 -0.669261
6.92435 12.00959 2.87346 -0.373265 -0.534467 0.022318
7.27743 12.54789 1.34083 1.165660 2.645840 0.580776
8.51306 13.23386 4.53375 -0.347118 -0.027285 0.334254
6.98209 15.68926 15.68441 -0.365636 -0.768787 -0.432004
14.44282 12.31339 2.95034 -1.367263 -0.217559 0.782889
5.89226 10.04205 8.65281 0.852698 -0.145991 0.086044
6.86855 13.92730 13.15327 0.289106 0.839481 0.321743
11.94867 13.48873 3.04814 0.637503 -0.478469 -0.025733
10.64933 1.02686 8.42921 -0.026912 -0.124274 0.921035
0.32776 5.84627 12.43016 -0.544430 0.390894 -0.228511
13.54738 5.51891 5.12732 3.639882 -2.227853 1.882640
16.00689 10.26219 11.51111 0.745799 -0.673986 -0.233907
11.50137 8.09717 16.35746 -1.083582 -0.718105 0.574363
11.74052 11.56565 0.27311 0.382694 -0.324251 -0.746442
6.96323 4.06103 6.72139 -1.790601 0.388953 -0.738210
6.03697 3.79901 8.24503 0.979342 2.209317 0.726108
5.55123 3.11266 6.65066 -0.048052 2.032911 -2.344769
16.99017 11.46608 12.73701 -0.542047 1.105449 1.513056
1.39422 12.07329 11.96992 0.438463 0.289727 -0.103361
0.07313 11.42626 11.01671 -0.294245 0.424618 -0.877151
5.74058 13.51614 15.74958 -1.123653 0.291160 0.064662
4.29868 14.60306 16.03600 -0.021450 -0.348321 -0.159211
4.61173 13.20767 0.10390 -0.075939 0.084127 -0.081878
1.47934 14.59659 9.19213 -2.456343 1.234399 0.503633
2.52002 16.01600 8.83890 -0.054756 0.132452 0.110192
2.98512 14.90279 10.16144 0.029417 1.851714 1.833729
7.85485 10.28095 4.28173 -0.291173 -1.204956 1.213168
8.47815 11.46456 5.33709 -1.286594 -0.299553 1.378970
9.16752 11.39347 3.75173 -0.398077 -1.677184 -0.053815
9.56715 2.38982 3.75506 -0.082152 -0.857905 -0.985847
8.81662 1.84743 2.21236 0.699501 0.120381 0.729633
8.42901 3.46383 3.00169 0.687224 0.069019 -0.049709
6.93177 15.50416 7.13286 -1.501203 0.708674 1.492879
7.35073 14.06913 5.84540 -0.454775 -0.564681 0.106383
6.95712 15.45490 5.74104 -0.264744 0.281736 -0.354603
12.62175 1.13084 2.11727 -0.356504 -0.074171 -0.393054
10.93816 1.30434 1.51613 -1.080911 0.354737 0.416559
11.90036 16.89796 1.02193 -0.098832 -0.148551 -0.127545
13.03139 6.07500 3.97474 -3.578259 -0.032102 -1.975731
12.89886 6.76015 5.71419 -3.255257 0.660460 1.353294
11.46224 6.69079 4.67746 -0.851767 -0.554137 0.142172
14.07888 8.27856 9.96270 0.868934 0.427938 -0.671330
12.91937 7.42920 10.97430 -0.450688 -0.442402 -0.394507
14.24325 6.55638 10.21277 0.728912 -0.780362 0.338086
13.40886 10.09652 12.41024 -0.996410 -0.560999 -1.397845
13.81064 8.56230 11.62614 0.254716 -0.600340 0.987253
14.51122 9.99517 10.99643 -0.283712 0.255866 -1.777198
2.24845 4.21478 14.45825 -0.489848 -0.294922 0.365757
2.89268 3.58708 16.01690 0.182589 -0.096585 0.067657
1.26152 3.17786 15.51062 -0.943003 -0.237634 -0.178575
1.36580 7.62490 10.54219 -0.351926 -0.113955 0.286674
16.73907 8.35768 10.68744 -0.244159 -0.145049 0.025519
1.01732 9.07390 9.65989 -0.413367 -0.719693 0.512476
7.86310 5.13517 6.50028 -0.261309 -1.759130 -3.123736
7.70024 4.25958 8.14963 -0.165940 -2.645746 0.735985
9.43740 4.54791 7.39678 1.409607 -3.088357 -1.449666
5.65321 11.04031 16.40629 0.077136 -2.415430 -0.404040
7.35599 10.34419 16.44431 0.204762 -1.632776 -0.631007
5.95656 9.30743 16.05450 -0.232903 -0.602559 -0.488827
8.72686 15.97275 1.80726 -0.061511 -0.265082 -0.438249
8.67139 0.01075 3.20625 0.298777 -0.050208 -0.872527
8.22927 15.31194 3.37151 0.467542 -0.479915 -0.182845
9.01716 16.91930 4.70274 0.678832 -0.295771 0.629932
7.41258 16.14649 4.49699 0.129119 0.615144 0.690581
7.81656 0.05670 5.97345 0.097648 0.240105 0.527237
4.82805 6.32045 9.81766 0.151011 -0.506020 0.430097
4.45928 7.89192 9.13220 -0.328337 -0.086081 0.178393
3.67298 7.34698 10.68269 0.098489 0.170948 -0.014130
1.42509 2.08979 11.66834 0.346505 0.150456 -0.157614
1.61235 3.36348 12.84641 0.170168 -0.383056 -0.749626
0.27869 3.44812 11.61974 0.094152 -0.561490 -0.599755
6.56429 6.90016 14.04197 0.690042 0.008570 -0.562642
7.44222 7.53175 12.52362 0.776465 -0.666557 0.680351
7.42508 5.85510 12.89550 0.145397 -1.452590 -0.389128
-----------------------------------------------------------------------------------
total drift: 0.034190 0.036465 -0.055603
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1802.9722253984 eV
energy without entropy= -1802.9289602319 energy(sigma->0) = -1802.95780368
d Force = 0.5635968E-01[ 0.563E-01, 0.564E-01] d Energy = 0.5633518E-01 0.245E-04
d Force =-0.1303226E-01[-0.132E-01,-0.129E-01] d Ewald =-0.1303122E-01-0.103E-05
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.50E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 166 -------------------------------------------
--------------------------------------------
Iteration 166( 1) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 166( 2) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 166( 3) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 166( 4) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 166( 5) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 166( 6) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 166( 7) number of electron 1312.0000262 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.4699560 -506.8406521 -543.2084242 -5.3676658 -4.1617748 37.3518188
in kB -173.6436581 -165.2856916 -177.1455776 -1.7504483 -1.3571954 12.1807933
external PRESSURE = -172.0249758 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.75 kB
total pressure = -168.28 kB
Total+kin. -169.830 -161.322 -173.684 -2.186 -1.019 12.272
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12493 1.33796 16.78576 0.171904 -0.626836 0.023208
4.13556 1.63298 6.54941 -2.136569 -0.875543 -1.376787
1.37713 3.74632 1.97384 -1.169491 -0.290520 -0.690640
4.15751 4.05802 4.13489 0.921106 0.476031 1.289186
1.77543 1.76812 8.61912 -0.030654 0.942711 0.073926
4.08765 1.03128 14.66400 -0.932201 -0.750124 -1.337675
2.40386 4.12805 10.64640 0.781647 0.963634 -1.651926
4.57576 3.98498 13.03118 0.301273 -0.059682 -0.410537
1.39695 5.47926 16.38850 -1.166651 1.080893 0.685367
4.99715 5.44405 6.84218 -2.518027 1.476405 -1.094616
0.97850 10.59897 2.66093 -0.646018 -0.120300 2.256884
3.99553 10.73456 3.83878 -1.170780 1.011558 -1.813434
2.63220 6.34953 8.69378 0.754104 -2.421623 -0.128115
3.99924 6.59759 15.27465 -0.770681 0.310774 0.499199
1.39655 9.61780 12.04329 1.193194 -0.654570 1.749044
4.21338 9.19212 13.34128 -0.237777 0.338814 -0.659176
1.24145 13.26300 0.27324 -0.180781 1.179260 -0.986582
4.01086 13.25836 5.88172 -1.384273 -0.484629 -0.211748
1.52504 15.85445 2.12466 -0.306150 0.219703 -0.101380
4.10016 16.17307 4.30036 -0.312576 0.067637 -0.390636
1.48922 12.63324 7.77353 -0.659651 -0.280972 -3.240818
3.63381 12.44811 15.00146 -1.578917 -0.846051 -1.401355
1.20640 16.34057 10.87237 -2.780690 2.488472 2.553711
3.83268 15.29776 12.83492 -0.651347 -0.127311 0.249373
6.87597 1.21287 16.74766 0.867178 -0.860651 0.184979
8.16571 2.78492 6.40494 1.759081 -4.860438 -1.459209
7.01202 3.81090 2.00303 -0.636355 0.324611 -1.013822
10.05645 4.15640 4.24652 0.590380 -0.109303 -0.402340
6.64753 1.48682 8.77561 0.960416 -1.148707 1.291424
9.64180 1.56117 14.56445 0.073142 0.108634 -0.381325
7.18957 3.98532 11.03468 0.119337 -0.632620 0.462096
9.97920 4.17266 12.52829 0.294771 0.346332 0.190848
6.73064 6.66285 0.02258 0.720327 -0.261492 0.600795
9.77638 6.67582 6.79541 1.802455 2.830684 -0.220096
6.05752 9.64925 1.45746 -2.176168 -1.554460 0.357365
10.02131 9.58419 5.21001 1.014494 -0.448587 0.500946
7.09504 6.38581 8.92900 -1.850956 1.531988 1.348638
8.98733 7.03043 14.35742 2.034980 -0.058515 0.731761
6.78116 9.00693 11.19248 2.149471 0.118139 0.619397
9.74122 9.99915 12.45380 0.132687 -0.292473 -0.546310
8.04853 13.04873 15.66951 2.402807 1.005035 -0.811697
10.01602 12.21649 6.76731 0.443687 -0.232897 2.822419
6.37760 16.55786 2.34529 -1.555593 0.394852 -1.312604
7.28143 1.58656 4.11718 -1.966064 -0.032914 0.041144
7.09435 13.61192 7.76583 0.347500 -1.816387 1.833602
10.46574 13.17287 13.93783 0.107557 -0.228394 0.258887
6.57938 15.69590 10.38909 0.726053 -0.892896 -0.477615
9.59290 15.91941 12.30732 0.427896 -0.347530 0.012436
12.48509 1.94917 16.78104 0.836824 1.007991 -1.360812
16.02609 1.43750 6.61630 0.294796 -0.094489 0.296021
12.97158 4.36925 2.17110 -0.667638 -0.467571 -1.628447
15.86335 3.83950 4.27409 1.271146 -0.262739 0.301140
13.43941 1.47088 8.94944 1.371542 0.180025 2.360259
15.24567 1.38147 14.75950 -0.700149 -0.535553 0.056060
12.79676 4.42506 10.67398 -0.651400 0.433907 -0.260774
14.98589 4.45691 13.25802 -2.364228 0.696594 0.223717
13.59128 7.26237 1.11619 0.652357 -0.902650 1.186910
15.95673 6.65084 5.90824 4.206338 0.590608 0.220463
12.95666 8.57980 4.06018 0.077672 4.140471 -2.352940
15.87608 9.80151 4.92883 0.600323 -0.319046 -0.973706
12.46795 7.05591 8.59727 -4.002501 2.335745 2.451682
15.51206 6.68334 15.65183 -0.395613 -0.348463 0.199335
12.18841 9.87571 10.26949 -2.327909 0.338263 -2.884146
16.31494 9.70886 14.26947 2.194562 -1.314412 2.292871
13.00957 13.74187 15.99084 1.299791 0.149333 -1.221127
15.55948 12.86953 6.47605 0.204697 0.639464 -0.047555
14.10203 14.92462 1.84079 0.258952 0.842613 -0.599696
16.05288 15.64008 4.31753 0.034473 -0.269449 -1.108906
12.71211 12.95853 8.67432 -0.690545 0.017689 0.377943
15.95980 12.85808 15.13177 0.256160 -0.362361 0.255906
12.74348 15.72359 10.85401 0.374125 0.541250 0.251672
15.55661 15.38928 12.82198 0.337913 -0.062831 -1.014365
0.33773 16.97287 1.02594 3.879300 0.430510 -0.157123
3.19605 3.00194 5.51207 3.780693 -1.125666 -0.589083
2.25985 2.50819 0.79560 -4.034220 -0.395818 0.842048
4.97364 5.57566 4.98609 -1.472384 -2.670299 1.951018
5.56088 2.98540 3.19655 -1.208088 7.044453 -0.479724
2.81802 0.57743 7.54358 0.204906 4.131384 0.335211
0.40389 2.59579 7.47754 0.051586 -3.881615 0.552678
0.91736 1.10095 10.22097 2.066313 -2.480900 -2.766071
3.98545 2.09291 12.97955 1.320485 1.949259 3.155261
3.04206 3.05451 9.23700 -3.835868 -0.946494 1.390419
4.06619 4.69102 14.77867 3.056624 3.323256 -3.338310
6.49323 4.10835 12.84392 -2.863749 -0.742335 -3.223954
3.80455 4.98184 11.62825 -0.736698 -3.932958 1.402612
2.19022 0.49669 15.28603 1.360843 2.512307 1.927316
16.54221 2.37253 15.98972 0.193967 -3.988225 -0.828522
0.42371 4.96792 0.90935 3.874251 -1.197478 -0.691098
4.81856 12.47228 4.30524 -3.006754 -1.139685 2.262375
4.24673 10.17436 1.99089 3.652915 0.762902 2.686918
2.09209 10.81472 4.20702 1.895169 -0.924678 -3.818916
3.25061 5.11020 7.45245 2.536347 3.276310 0.842408
1.46451 5.48699 9.85745 3.719931 -1.061392 -0.726731
3.10160 7.78081 14.06576 4.668938 0.005555 1.166241
4.72248 10.71399 14.65677 -3.492183 -0.030745 -2.343315
5.83661 8.26862 12.69439 -3.259611 4.663973 -1.893548
3.28448 9.88998 11.90754 -1.498867 -2.135822 3.580259
2.90964 6.54987 16.79863 -0.190217 -1.663239 -3.800221
0.31348 6.41662 15.16533 -1.783365 -0.533616 4.501709
3.33970 15.05916 5.60913 3.108225 -1.122032 -2.326450
2.45035 14.64766 0.89880 -3.927411 -0.179072 1.283624
5.13817 0.54093 5.29144 -4.357334 -0.980005 1.281572
5.28036 15.28139 3.14999 -0.467323 3.820459 1.078459
2.75480 0.01259 3.15277 0.362284 -3.843718 0.301717
2.36028 12.28328 6.13338 2.005280 2.983404 2.749302
16.83998 13.64613 7.62862 1.030091 -3.306936 -1.851619
3.09608 13.45131 13.37590 2.175389 1.427653 1.655903
4.92260 16.28286 14.17476 -3.753549 1.298178 -1.780132
4.86217 14.87246 11.14380 0.967570 2.182710 1.767004
2.21426 16.42267 12.53854 1.365515 -2.316534 -2.530116
2.05725 11.95403 16.04259 2.208524 3.625244 0.394339
16.70625 14.03761 16.42636 1.596422 -3.921012 -1.230063
6.17246 16.63359 0.51961 1.166673 3.148734 1.987521
9.56230 2.59765 5.26479 -0.719293 2.920314 4.189100
7.90333 2.31384 1.09283 -5.068049 0.403283 -4.189037
10.90900 5.49858 5.57685 -3.857295 -1.003107 0.430306
11.54383 3.33391 3.09605 0.808137 3.592816 0.249285
8.43415 4.95498 3.12399 0.259980 0.134992 0.295280
8.18496 1.43666 7.69562 -3.174114 2.415390 0.050125
5.29599 2.54202 7.90975 -1.981091 -10.020576 2.925328
5.98488 16.76866 8.90873 2.374300 1.308036 2.525172
8.83049 2.87069 13.42938 4.040102 -0.034255 0.451506
7.17948 2.09366 10.55990 -1.168923 2.854296 -2.615449
10.41317 5.75077 13.71918 -2.974183 -0.758656 -1.085602
11.67254 3.31909 11.87498 -1.218937 3.759370 -0.891407
8.97336 4.70566 11.01747 -2.116292 -2.581491 2.880859
8.15712 0.52295 15.38290 0.560123 3.904592 0.869486
6.13711 4.84044 0.50608 2.489469 2.213694 1.329419
8.95513 7.96320 5.66891 3.778228 0.314710 1.395333
6.46253 7.75822 1.65105 -0.223873 1.193937 -3.379508
10.80195 10.47291 6.67078 -2.657101 1.650762 -2.156683
11.26610 9.37692 3.68788 1.124919 -1.116644 3.868489
8.47727 5.58735 7.81991 1.472303 14.007195 7.132765
5.79175 7.00534 7.72165 1.627403 -3.585427 0.064859
6.14071 4.99937 9.87212 4.252861 -0.060772 1.184872
9.69415 8.94896 14.21141 -0.929466 -1.388501 -2.567777
7.89380 7.70020 10.21449 -3.534728 -0.208235 -0.690928
10.89220 11.70102 12.64768 -2.827118 -0.298383 2.335951
10.59820 9.00939 11.05199 0.987991 3.901625 1.722604
7.91830 10.46187 11.85889 1.484611 -3.938895 -0.073045
8.63012 6.65480 16.33737 -2.956462 0.833381 -1.847531
5.69584 7.35756 15.60626 -2.105117 -3.062459 2.260350
6.71454 2.66778 5.42983 4.197965 -2.647841 -1.808925
5.95964 1.14828 3.00721 2.988630 -6.140920 -0.687827
8.21968 12.01987 7.51760 1.083827 3.289066 -0.759843
5.12411 13.11523 7.61197 1.575083 0.586893 -2.604163
9.08613 14.33408 13.26514 4.307387 1.370535 -1.151606
7.57167 14.23270 9.61489 -3.139746 1.687442 -1.730371
10.64522 0.24049 13.45946 -4.032714 0.174868 0.021131
10.75650 15.37140 10.79929 1.580041 1.733850 3.066671
7.79975 16.73114 11.66698 0.780481 -3.535383 -1.262848
9.76814 12.43377 15.46613 -2.009787 2.105706 -2.995101
14.91829 2.59209 5.48802 3.781743 0.318795 -0.257293
13.57501 3.43641 0.49459 -3.131142 -0.785915 1.858945
16.95232 5.10774 5.28637 -3.631999 -0.004186 -0.965224
0.11173 2.79350 3.14375 -0.219582 3.907326 -0.060817
14.55267 4.95629 3.27720 -0.705549 -3.986422 -1.011697
14.96991 0.54072 8.06521 -0.799042 3.736792 -1.409414
13.04199 0.66091 10.66232 0.512496 -2.357680 -2.962802
14.62295 2.52410 13.27211 2.052986 1.697807 2.918472
13.77263 3.38985 9.23220 -2.145313 -1.825154 2.388857
14.33077 5.37076 14.80877 3.268786 0.847946 -1.179323
14.17315 5.35345 11.70585 -1.145370 -4.239246 1.355854
13.59385 0.74518 15.68648 1.459637 3.886465 0.034157
10.82717 2.62521 15.86388 0.700201 -3.212715 -1.184575
12.24263 6.00441 1.66538 4.160961 -0.890881 0.491313
16.88301 8.33996 5.74038 -4.007654 0.358590 -1.706590
14.02147 8.52533 2.48364 -3.218402 -2.556188 0.586048
16.58202 11.57638 5.45156 -3.693388 -1.007851 1.459410
16.25558 9.74213 3.09402 2.541159 1.868794 3.250279
13.95939 9.60384 5.33415 1.519926 -1.422346 -3.225964
10.73129 7.61568 8.16446 -0.460086 -3.533657 -3.673394
11.62499 5.77227 9.82054 3.126809 -2.661360 -0.006058
15.02638 8.54176 15.24407 4.066406 -1.131749 -1.508893
12.60511 9.01858 8.58946 -0.818772 0.855873 3.135298
16.92328 11.19979 15.34055 -3.818387 0.305616 -2.415228
0.84607 8.80250 13.65343 -2.195381 3.266782 -1.344166
15.20728 6.41702 0.51620 -2.694324 2.498190 -2.226924
14.83975 14.33931 5.32050 3.531236 -0.571710 0.607190
13.96542 15.20094 16.92640 -1.489393 -2.721461 1.242052
16.95477 0.05627 5.49098 -3.502234 0.027097 0.084369
0.48592 14.74413 3.40749 -0.409730 4.079740 -0.514365
15.00189 16.35432 2.83750 0.294111 -3.435391 1.018263
14.04327 11.93682 7.52437 0.567176 3.654196 0.098686
11.17289 13.54761 7.61978 0.722824 -3.937551 0.252766
11.95668 11.85751 10.15327 2.121902 -1.222385 -3.109647
16.20285 13.58165 13.33092 -1.788484 2.191848 2.815170
13.63041 14.61601 9.42048 -3.521815 -1.052992 1.200557
16.26862 16.78730 14.08260 -3.381881 0.451317 -0.979312
16.34760 15.65179 11.05645 1.870671 0.667149 3.592399
13.54036 15.32384 12.63713 2.472530 0.927373 -3.199935
14.17106 12.39161 15.48232 1.829690 3.635055 -0.025681
12.02901 14.28380 14.40043 -1.311860 -3.090691 1.995830
2.78216 4.86616 2.92292 -0.267035 -2.605771 0.308475
0.65466 12.32905 1.86326 0.538133 0.594236 -0.251932
5.25622 2.11600 15.97977 0.200309 -2.268416 -0.132301
6.02130 3.96132 7.16918 -3.132360 4.906585 -0.353282
0.61262 11.31195 11.92900 4.274547 0.204830 -0.941206
4.67066 13.55926 16.06152 0.088668 0.067882 0.216173
2.13533 15.34117 9.62320 -1.377668 5.170671 1.186176
8.74995 10.79426 4.58124 0.925255 -3.789262 0.650287
8.65487 2.41272 3.14437 -0.575525 -3.107573 -0.210390
7.56260 14.93019 6.49874 1.692681 -2.228816 0.486209
11.91319 0.96158 1.27428 1.585578 -0.112718 -0.561470
12.55254 6.83160 4.65831 -7.851909 4.846463 -2.677275
13.56325 7.36696 10.09720 0.455547 -1.242509 -0.633620
13.63818 9.58109 11.42963 -3.695233 1.290174 0.723637
2.01858 3.93393 15.49099 -0.744361 1.215767 0.242611
0.80623 8.56645 10.60943 0.940646 -0.236215 1.043057
8.30458 4.36593 7.22005 3.234346 -2.488776 -1.034106
6.30904 10.13532 16.65656 -2.781410 -3.188842 -1.204891
8.18216 16.18250 2.73145 -0.207276 -1.228367 -3.319925
7.96847 16.99573 4.90990 -1.316387 2.198906 1.651713
4.06149 7.05372 9.69994 -1.977196 -0.023967 -0.263564
1.30778 3.16897 11.79985 2.142174 -1.161657 -0.564191
7.41882 6.80105 13.34962 1.813590 0.685892 1.354641
4.86989 9.23908 5.07888 -1.582686 -0.119084 1.118674
2.03280 9.36919 1.27584 -1.710042 -1.590690 0.466830
15.50723 6.31153 7.96840 0.167950 -0.536962 0.558725
1.59234 7.89373 7.66979 -0.888934 -1.238955 -0.296014
1.01772 10.76818 8.69503 -0.437562 0.811353 -0.658395
2.84712 13.68701 9.03043 2.997605 -6.597504 -2.922350
7.43330 10.75450 2.64648 -1.753748 -1.203790 -2.795235
7.04518 11.97035 0.18966 2.320401 4.960990 1.862341
9.76865 12.84084 4.73617 4.312287 5.854184 0.727263
8.09440 15.12865 16.16774 1.386201 -0.952199 0.578699
15.14132 13.10797 2.18704 0.816566 0.738804 -1.150308
5.32759 9.80775 9.85240 -0.214359 1.043413 0.628544
7.01218 12.79053 13.82060 -0.769188 -2.194216 -0.221295
12.11779 14.73164 2.60748 -0.586955 2.223385 0.758195
11.72545 1.30691 7.69582 0.753532 0.116336 -1.266018
0.10017 4.74710 13.15867 -3.055599 1.578525 1.661702
14.18051 6.67684 4.84342 12.750404 -0.803432 1.411881
15.30265 10.50473 12.58151 -0.321462 0.884069 4.698535
12.78624 8.35530 16.47402 0.881754 0.632251 0.002737
11.62555 12.89962 0.35467 0.230114 0.146966 0.516922
3.26675 5.44142 2.15081 0.625969 0.167080 -0.684376
1.70738 12.45438 2.10977 1.526551 -0.640571 -0.257029
4.61898 2.40456 16.84030 0.078550 -0.216415 -0.165525
2.21951 5.58714 3.49675 -0.476484 0.271265 0.688196
0.27699 11.65118 1.10517 0.239502 -1.144124 -1.263332
5.57056 3.01396 15.46034 0.166131 0.322792 -0.255728
6.09369 8.98301 4.65547 0.690154 0.256091 -0.716058
2.26802 10.10620 0.18371 -0.253493 0.825975 -0.069024
15.01996 7.47645 8.52400 0.617565 -0.108363 -0.993489
2.44200 8.88271 7.40810 0.890414 -0.095109 0.060208
2.03525 10.47602 9.57286 0.066365 1.022586 -0.717734
3.98921 12.96128 9.12856 0.717719 -1.441330 -0.670412
6.92429 12.00983 2.87335 -0.371702 -0.538366 0.021331
7.27747 12.54814 1.34065 1.165580 2.645650 0.581703
8.51310 13.23381 4.53374 -0.347537 -0.027102 0.334108
6.98194 15.68896 15.68436 -0.365174 -0.768060 -0.431670
14.44295 12.31338 2.95018 -1.369345 -0.220073 0.785478
5.89222 10.04208 8.65277 0.851836 -0.146259 0.087620
6.86820 13.92710 13.15319 0.289199 0.840872 0.321107
11.94876 13.48875 3.04806 0.637046 -0.478702 -0.025043
10.64939 1.02653 8.42916 -0.026503 -0.124444 0.920571
0.32742 5.84637 12.43012 -0.544308 0.390290 -0.228019
13.54782 5.51869 5.12768 3.636010 -2.219644 1.879056
16.00695 10.26223 11.51134 0.747919 -0.674943 -0.238056
11.50153 8.09687 16.35735 -1.085418 -0.718641 0.574005
11.74078 11.56567 0.27293 0.382204 -0.323060 -0.745868
6.96294 4.06098 6.72108 -1.783225 0.390928 -0.738927
6.03670 3.79942 8.24504 0.978187 2.206302 0.723170
5.55125 3.11300 6.65024 -0.049136 2.033407 -2.338916
16.99072 11.46635 12.73702 -0.548723 1.106032 1.520843
1.39439 12.07328 11.96980 0.438700 0.288513 -0.104102
0.07309 11.42649 11.01688 -0.295344 0.424471 -0.878905
5.74066 13.51623 15.74958 -1.126280 0.291333 0.064918
4.29851 14.60315 16.03625 -0.020113 -0.351755 -0.159829
4.61175 13.20751 0.10383 -0.075877 0.084418 -0.083220
1.47918 14.59681 9.19214 -2.452819 1.233814 0.503756
2.52012 16.01624 8.83898 -0.056232 0.129941 0.112243
2.98516 14.90330 10.16192 0.024033 1.850236 1.826799
7.85482 10.28094 4.28205 -0.290712 -1.205659 1.211385
8.47808 11.46433 5.33692 -1.286871 -0.293335 1.385132
9.16755 11.39348 3.75181 -0.398685 -1.678483 -0.053069
9.56718 2.38963 3.75507 -0.082591 -0.859151 -0.985424
8.81670 1.84715 2.21234 0.698740 0.122841 0.730684
8.42945 3.46395 3.00203 0.684102 0.067502 -0.053145
6.93175 15.50407 7.13283 -1.501536 0.708485 1.492955
7.35073 14.06884 5.84549 -0.454449 -0.561293 0.108277
6.95703 15.45492 5.74092 -0.261850 0.278440 -0.350995
12.62195 1.13082 2.11728 -0.359223 -0.074565 -0.395310
10.93832 1.30453 1.51592 -1.083797 0.355305 0.418201
11.90036 16.89793 1.02188 -0.099308 -0.147090 -0.127098
13.03105 6.07477 3.97441 -3.575278 -0.027958 -1.966839
12.89835 6.76045 5.71447 -3.251728 0.658447 1.344250
11.46197 6.69073 4.67762 -0.849917 -0.553254 0.140976
14.07883 8.27836 9.96272 0.872031 0.434043 -0.671688
12.91919 7.42917 10.97424 -0.449836 -0.441505 -0.394759
14.24308 6.55633 10.21292 0.731148 -0.782736 0.337929
13.40854 10.09656 12.41030 -0.993576 -0.562426 -1.401982
13.81091 8.56255 11.62636 0.254691 -0.607503 0.987323
14.51096 9.99517 10.99634 -0.278504 0.259292 -1.777709
2.24833 4.21493 14.45822 -0.488836 -0.295124 0.365100
2.89256 3.58719 16.01698 0.184828 -0.097605 0.067694
1.26153 3.17790 15.51056 -0.944292 -0.239051 -0.178558
1.36588 7.62494 10.54183 -0.352920 -0.113138 0.288750
16.73902 8.35753 10.68733 -0.243250 -0.144815 0.025631
1.01737 9.07374 9.65987 -0.413755 -0.717416 0.512059
7.86283 5.13496 6.49966 -0.254731 -1.760933 -3.112491
7.70008 4.25881 8.14969 -0.158573 -2.637918 0.730023
9.43809 4.54756 7.39643 1.394975 -3.083180 -1.448367
5.65280 11.04012 16.40600 0.083206 -2.417594 -0.401355
7.35599 10.34400 16.44404 0.202725 -1.631564 -0.630349
5.95642 9.30720 16.05474 -0.232454 -0.602147 -0.488649
8.72692 15.97280 1.80724 -0.062266 -0.265365 -0.438315
8.67161 0.01064 3.20606 0.299607 -0.046600 -0.868802
8.22926 15.31198 3.37141 0.467619 -0.480892 -0.181790
9.01711 16.91922 4.70302 0.681793 -0.296508 0.627987
7.41241 16.14652 4.49701 0.129747 0.614705 0.690248
7.81644 0.05669 5.97345 0.096982 0.239949 0.529890
4.82803 6.32051 9.81772 0.153660 -0.508902 0.430434
4.45923 7.89171 9.13197 -0.327972 -0.084799 0.179511
3.67289 7.34688 10.68275 0.099330 0.171707 -0.015209
1.42506 2.08977 11.66850 0.346493 0.151525 -0.159139
1.61276 3.36321 12.84637 0.167637 -0.380901 -0.750850
0.27887 3.44822 11.61967 0.092796 -0.560973 -0.598819
6.56435 6.90019 14.04219 0.689929 0.009415 -0.564923
7.44267 7.53141 12.52335 0.773746 -0.665506 0.681678
7.42501 5.85518 12.89560 0.145214 -1.459451 -0.391017
-----------------------------------------------------------------------------------
total drift: 0.039816 0.033890 -0.055961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.0288786597 eV
energy without entropy= -1802.9858071096 energy(sigma->0) = -1803.01452148
d Force = 0.5665222E-01[ 0.566E-01, 0.567E-01] d Energy = 0.5665326E-01-0.104E-05
d Force =-0.1277062E-01[-0.129E-01,-0.126E-01] d Ewald =-0.1277047E-01-0.144E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.50E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 167 -------------------------------------------
--------------------------------------------
Iteration 167( 1) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 167( 2) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 167( 3) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 167( 4) number of electron 1312.0000262 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.5747284 -506.9432232 -543.2948889 -5.3771118 -4.1858879 37.3145037
in kB -173.6778254 -165.3191410 -177.1737746 -1.7535287 -1.3650590 12.1686244
external PRESSURE = -172.0569137 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.76 kB
total pressure = -168.30 kB
Total+kin. -169.852 -161.339 -173.703 -2.192 -1.025 12.262
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12494 1.33789 16.78578 0.171627 -0.625670 0.022875
4.13552 1.63297 6.54942 -2.134039 -0.874176 -1.375187
1.37709 3.74629 1.97384 -1.168735 -0.290400 -0.690097
4.15750 4.05802 4.13485 0.922625 0.475570 1.289204
1.77543 1.76813 8.61917 -0.030786 0.942451 0.073739
4.08760 1.03127 14.66400 -0.931710 -0.750001 -1.337357
2.40387 4.12801 10.64639 0.783014 0.965875 -1.653524
4.57570 3.98499 13.03113 0.301749 -0.059330 -0.409974
1.39696 5.47925 16.38854 -1.166397 1.079805 0.684532
4.99717 5.44402 6.84214 -2.519310 1.478810 -1.095027
0.97849 10.59899 2.66093 -0.645747 -0.120037 2.257812
3.99555 10.73458 3.83878 -1.171495 1.011278 -1.813717
2.63223 6.34958 8.69378 0.754084 -2.423094 -0.127924
3.99925 6.59762 15.27464 -0.771145 0.309500 0.498578
1.39650 9.61777 12.04325 1.194453 -0.654342 1.749602
4.21339 9.19209 13.34131 -0.237876 0.339035 -0.660839
1.24142 13.26299 0.27322 -0.180956 1.179408 -0.986674
4.01089 13.25835 5.88169 -1.384506 -0.484617 -0.211539
1.52500 15.85445 2.12463 -0.305624 0.219507 -0.101012
4.10008 16.17304 4.30035 -0.311838 0.067760 -0.391012
1.48925 12.63324 7.77348 -0.660924 -0.280265 -3.239779
3.63385 12.44814 15.00146 -1.579741 -0.847101 -1.402356
1.20642 16.34057 10.87237 -2.782170 2.489000 2.554542
3.83262 15.29782 12.83495 -0.650769 -0.127685 0.249285
6.87592 1.21288 16.74767 0.868199 -0.861033 0.184881
8.16572 2.78489 6.40490 1.760155 -4.859099 -1.456784
7.01202 3.81087 2.00301 -0.635155 0.324028 -1.013000
10.05641 4.15640 4.24650 0.591404 -0.108318 -0.401402
6.64748 1.48680 8.77566 0.959504 -1.146499 1.289289
9.64176 1.56121 14.56444 0.073069 0.108077 -0.380785
7.18957 3.98533 11.03469 0.119141 -0.632953 0.462151
9.97923 4.17266 12.52828 0.294357 0.346454 0.191164
6.73064 6.66286 0.02258 0.719695 -0.262180 0.600920
9.77637 6.67587 6.79541 1.800983 2.827824 -0.218335
6.05750 9.64924 1.45749 -2.175902 -1.553603 0.356577
10.02129 9.58419 5.21007 1.015976 -0.449137 0.500983
7.09504 6.38583 8.92907 -1.849820 1.529952 1.346180
8.98728 7.03042 14.35745 2.035613 -0.058695 0.731481
6.78117 9.00691 11.19247 2.148371 0.118842 0.620077
9.74125 9.99911 12.45375 0.132193 -0.291836 -0.546129
8.04854 13.04872 15.66956 2.404012 1.005889 -0.813440
10.01602 12.21651 6.76741 0.442909 -0.233115 2.820615
6.37757 16.55786 2.34529 -1.554081 0.394895 -1.312789
7.28145 1.58658 4.11719 -1.965146 -0.035237 0.040460
7.09433 13.61185 7.76585 0.347586 -1.816120 1.833258
10.46577 13.17291 13.93778 0.107255 -0.228595 0.259783
6.57941 15.69594 10.38908 0.726380 -0.893217 -0.476578
9.59287 15.91938 12.30735 0.428483 -0.347572 0.012849
12.48509 1.94918 16.78101 0.837093 1.007623 -1.360918
16.02612 1.43748 6.61628 0.294825 -0.094723 0.296096
12.97155 4.36923 2.17107 -0.667594 -0.468390 -1.628016
15.86335 3.83950 4.27411 1.272279 -0.261574 0.301772
13.43944 1.47086 8.94941 1.371146 0.179878 2.360402
15.24566 1.38147 14.75946 -0.700505 -0.535013 0.056143
12.79676 4.42511 10.67398 -0.652342 0.434116 -0.261223
14.98587 4.45689 13.25803 -2.366027 0.695476 0.224082
13.59133 7.26240 1.11621 0.652095 -0.902597 1.187000
15.95677 6.65089 5.90827 4.202095 0.587558 0.215345
12.95667 8.57985 4.06024 0.079695 4.132771 -2.349905
15.87613 9.80146 4.92885 0.599164 -0.318976 -0.974044
12.46788 7.05595 8.59725 -3.998667 2.333261 2.446578
15.51208 6.68335 15.65180 -0.395926 -0.348247 0.199788
12.18840 9.87572 10.26947 -2.330112 0.339715 -2.883793
16.31498 9.70884 14.26945 2.195003 -1.316473 2.295280
13.00958 13.74186 15.99082 1.299185 0.149460 -1.220354
15.55948 12.86950 6.47604 0.204949 0.639892 -0.047072
14.10206 14.92460 1.84076 0.257465 0.842869 -0.599559
16.05290 15.64007 4.31757 0.033944 -0.269760 -1.109662
12.71207 12.95854 8.67435 -0.689606 0.017599 0.377724
15.95976 12.85806 15.13175 0.256486 -0.362321 0.256213
12.74350 15.72357 10.85401 0.373898 0.541063 0.252166
15.55662 15.38928 12.82199 0.337882 -0.062283 -1.014864
0.33774 16.97288 1.02597 3.879373 0.430205 -0.157533
3.19611 3.00199 5.51210 3.780131 -1.126147 -0.588891
2.25977 2.50818 0.79555 -4.033753 -0.396391 0.841820
4.97363 5.57556 4.98611 -1.472592 -2.669696 1.949889
5.56081 2.98548 3.19660 -1.209344 7.042494 -0.478318
2.81803 0.57745 7.54357 0.205270 4.131891 0.334797
0.40390 2.59571 7.47761 0.051526 -3.881309 0.552301
0.91732 1.10091 10.22096 2.066864 -2.480261 -2.765220
3.98546 2.09292 12.97958 1.320057 1.949423 3.155055
3.04204 3.05449 9.23703 -3.835856 -0.946437 1.390260
4.06620 4.69114 14.77865 3.055896 3.322829 -3.337877
6.49317 4.10835 12.84389 -2.863477 -0.742238 -3.223914
3.80450 4.98184 11.62830 -0.736438 -3.933262 1.402448
2.19025 0.49667 15.28601 1.360920 2.512132 1.927374
16.54229 2.37250 15.98968 0.193931 -3.988554 -0.828190
0.42376 4.96792 0.90936 3.873664 -1.197468 -0.690888
4.81853 12.47232 4.30530 -3.006640 -1.139585 2.262415
4.24670 10.17441 1.99094 3.653179 0.762845 2.686764
2.09211 10.81472 4.20698 1.895154 -0.924565 -3.818331
3.25060 5.11024 7.45244 2.536638 3.276051 0.842417
1.46454 5.48700 9.85748 3.719295 -1.061779 -0.726500
3.10166 7.78084 14.06574 4.669026 0.005647 1.166507
4.72248 10.71405 14.65681 -3.492549 -0.030142 -2.343209
5.83655 8.26872 12.69430 -3.257444 4.661928 -1.892406
3.28447 9.88999 11.90755 -1.499314 -2.136426 3.580799
2.90963 6.54981 16.79856 -0.190005 -1.662542 -3.799607
0.31349 6.41661 15.16543 -1.783618 -0.533792 4.498729
3.33976 15.05921 5.60911 3.107828 -1.121943 -2.326879
2.45037 14.64758 0.89881 -3.928020 -0.178316 1.283522
5.13811 0.54101 5.29144 -4.357265 -0.979852 1.281890
5.28038 15.28144 3.14995 -0.467536 3.819475 1.078430
2.75483 0.01251 3.15268 0.361756 -3.843353 0.302114
2.36025 12.28331 6.13341 2.005657 2.983209 2.748684
16.83996 13.64608 7.62861 1.029449 -3.306835 -1.852320
3.09608 13.45135 13.37591 2.175403 1.428430 1.655471
4.92260 16.28294 14.17471 -3.754347 1.297679 -1.780105
4.86221 14.87247 11.14387 0.967632 2.183066 1.767105
2.21426 16.42264 12.53849 1.366100 -2.316484 -2.529107
2.05728 11.95404 16.04261 2.208109 3.625279 0.394407
16.70630 14.03756 16.42636 1.596218 -3.921054 -1.230229
6.17248 16.63365 0.51957 1.166200 3.148062 1.987343
9.56225 2.59766 5.26489 -0.719223 2.918683 4.187194
7.90330 2.31386 1.09275 -5.067530 0.402926 -4.188151
10.90897 5.49857 5.57680 -3.858335 -1.004160 0.434728
11.54383 3.33393 3.09604 0.809818 3.591753 0.248074
8.43416 4.95498 3.12403 0.259750 0.133257 0.294908
8.18497 1.43672 7.69569 -3.173832 2.414662 0.049768
5.29600 2.54191 7.90978 -1.977821 -10.017831 2.922570
5.98492 16.76879 8.90871 2.374190 1.306819 2.526225
8.83049 2.87072 13.42942 4.040068 -0.034296 0.451219
7.17946 2.09368 10.55990 -1.169209 2.854093 -2.615624
10.41317 5.75079 13.71917 -2.973899 -0.758846 -1.085661
11.67256 3.31912 11.87498 -1.218989 3.759294 -0.891397
8.97334 4.70561 11.01746 -2.116252 -2.581137 2.881067
8.15716 0.52301 15.38290 0.560075 3.903792 0.869107
6.13713 4.84043 0.50610 2.488705 2.214500 1.327959
8.95509 7.96316 5.66892 3.778539 0.314664 1.395458
6.46255 7.75825 1.65104 -0.223629 1.193319 -3.379066
10.80193 10.47293 6.67072 -2.656509 1.650145 -2.155763
11.26609 9.37691 3.68784 1.124698 -1.116269 3.868578
8.47719 5.58743 7.81998 1.466535 13.985947 7.123498
5.79174 7.00528 7.72167 1.627822 -3.584722 0.065437
6.14067 4.99938 9.87217 4.253520 -0.060422 1.184583
9.69414 8.94892 14.21145 -0.929551 -1.388870 -2.567453
7.89379 7.70022 10.21451 -3.534576 -0.208916 -0.691240
10.89223 11.70102 12.64770 -2.827022 -0.298262 2.335720
10.59818 9.00943 11.05196 0.988355 3.901427 1.722733
7.91829 10.46182 11.85883 1.484781 -3.939019 -0.072856
8.63014 6.65477 16.33732 -2.956246 0.833740 -1.847097
5.69584 7.35751 15.60623 -2.104827 -3.061767 2.260520
6.71462 2.66778 5.42985 4.196130 -2.647819 -1.809780
5.95971 1.14815 3.00715 2.987312 -6.136996 -0.686970
8.21973 12.01981 7.51755 1.083873 3.289294 -0.759095
5.12409 13.11523 7.61194 1.575515 0.586664 -2.604132
9.08615 14.33417 13.26514 4.306919 1.370346 -1.151823
7.57166 14.23267 9.61497 -3.139944 1.688030 -1.730366
10.64520 0.24052 13.45942 -4.032800 0.174661 0.021005
10.75652 15.37135 10.79940 1.579954 1.734063 3.066078
7.79973 16.73109 11.66697 0.779996 -3.535106 -1.263307
9.76807 12.43382 15.46606 -2.008567 2.104972 -2.994164
14.91837 2.59205 5.48800 3.781262 0.318862 -0.257120
13.57497 3.43635 0.49456 -3.130753 -0.785178 1.858791
16.95230 5.10770 5.28639 -3.630503 -0.006793 -0.965603
0.11182 2.79347 3.14383 -0.220032 3.907287 -0.061520
14.55266 4.95619 3.27717 -0.705577 -3.986178 -1.011279
14.96991 0.54069 8.06515 -0.799000 3.736995 -1.409290
13.04198 0.66087 10.66228 0.512615 -2.357476 -2.962958
14.62298 2.52412 13.27222 2.052915 1.697503 2.917845
13.77255 3.38988 9.23214 -2.144647 -1.825173 2.388860
14.33084 5.37075 14.80881 3.268582 0.848036 -1.179793
14.17318 5.35346 11.70584 -1.145555 -4.239503 1.355982
13.59378 0.74529 15.68648 1.460193 3.885664 0.033850
10.82719 2.62518 15.86392 0.700125 -3.212187 -1.184756
12.24264 6.00443 1.66542 4.160388 -0.890794 0.490523
16.88297 8.33991 5.74038 -4.007278 0.359743 -1.706429
14.02141 8.52541 2.48367 -3.217572 -2.556269 0.585029
16.58195 11.57644 5.45156 -3.693087 -1.008306 1.459570
16.25556 9.74215 3.09408 2.541170 1.868624 3.250333
13.95942 9.60377 5.33415 1.519496 -1.420660 -3.225975
10.73125 7.61564 8.16446 -0.463332 -3.532373 -3.672124
11.62501 5.77221 9.82054 3.126327 -2.661773 -0.004419
15.02646 8.54177 15.24408 4.066223 -1.131976 -1.509030
12.60511 9.01859 8.58946 -0.818304 0.854246 3.135677
16.92323 11.19980 15.34055 -3.818420 0.305221 -2.416350
0.84609 8.80251 13.65340 -2.195979 3.267259 -1.344100
15.20722 6.41704 0.51614 -2.693780 2.498065 -2.226006
14.83977 14.33928 5.32050 3.531259 -0.571310 0.607038
13.96539 15.20091 16.92652 -1.488747 -2.721167 1.241447
16.95474 0.05628 5.49098 -3.502216 0.027037 0.084478
0.48592 14.74421 3.40752 -0.409636 4.079457 -0.514538
15.00192 16.35423 2.83747 0.294107 -3.434961 1.018713
14.04321 11.93689 7.52439 0.567125 3.653788 0.098783
11.17289 13.54757 7.61976 0.722526 -3.937502 0.253212
11.95677 11.85755 10.15331 2.121559 -1.222494 -3.109947
16.20285 13.58171 13.33097 -1.789000 2.191883 2.815149
13.63033 14.61599 9.42045 -3.521803 -1.052871 1.200762
16.26855 16.78733 14.08253 -3.381828 0.451231 -0.978861
16.34758 15.65187 11.05646 1.870715 0.666731 3.593082
13.54037 15.32391 12.63706 2.472363 0.926956 -3.199700
14.17105 12.39164 15.48234 1.830069 3.635449 -0.026084
12.02897 14.28378 14.40044 -1.311585 -3.090763 1.995427
2.78222 4.86612 2.92295 -0.268350 -2.604859 0.306983
0.65478 12.32908 1.86326 0.538688 0.591098 -0.254266
5.25624 2.11595 15.97978 0.197846 -2.267240 -0.129896
6.02131 3.96151 7.16912 -3.138923 4.899959 -0.350997
0.61271 11.31197 11.92899 4.279354 0.202781 -0.947829
4.67061 13.55925 16.06143 0.090925 0.071593 0.219251
2.13530 15.34126 9.62323 -1.370573 5.165861 1.182450
8.74999 10.79416 4.58129 0.929106 -3.789170 0.643380
8.65490 2.41264 3.14430 -0.573935 -3.106496 -0.209913
7.56262 14.93013 6.49873 1.689651 -2.229090 0.480726
11.91323 0.96158 1.27427 1.590896 -0.114385 -0.561018
12.55236 6.83157 4.65824 -7.853855 4.838022 -2.671446
13.56327 7.36693 10.09725 0.447376 -1.244380 -0.633284
13.63815 9.58107 11.42960 -3.693288 1.294174 0.731121
2.01857 3.93391 15.49091 -0.745576 1.218807 0.243440
0.80619 8.56645 10.60947 0.940847 -0.238909 1.040729
8.30466 4.36590 7.22005 3.237779 -2.476485 -1.030109
6.30905 10.13523 16.65654 -2.783975 -3.183053 -1.203058
8.18215 16.18257 2.73143 -0.208106 -1.230833 -3.322327
7.96846 16.99562 4.90998 -1.319623 2.201132 1.648161
4.06152 7.05368 9.70000 -1.980856 -0.021862 -0.263959
1.30788 3.16902 11.79978 2.142999 -1.161117 -0.559101
7.41876 6.80098 13.34965 1.814224 0.692918 1.356207
4.86995 9.23908 5.07882 -1.584666 -0.118507 1.119637
2.03283 9.36916 1.27592 -1.710332 -1.588986 0.465352
15.50721 6.31149 7.96842 0.168249 -0.532153 0.560125
1.59233 7.89373 7.66978 -0.888494 -1.238845 -0.295724
1.01769 10.76817 8.69500 -0.433562 0.811025 -0.655200
2.84719 13.68698 9.03040 2.996039 -6.589010 -2.917587
7.43330 10.75452 2.64648 -1.753444 -1.199586 -2.793307
7.04519 11.97038 0.18964 2.316618 4.954858 1.860308
9.76868 12.84085 4.73620 4.311323 5.850980 0.727818
8.09439 15.12868 16.16774 1.385707 -0.952531 0.578493
15.14130 13.10797 2.18696 0.819402 0.740232 -1.152750
5.32754 9.80773 9.85242 -0.213387 1.043292 0.626983
7.01222 12.79050 13.82063 -0.768687 -2.195984 -0.220916
12.11777 14.73166 2.60744 -0.586248 2.223813 0.758032
11.72546 1.30696 7.69580 0.752904 0.116484 -1.265468
0.10016 4.74716 13.15870 -3.049921 1.575450 1.660719
14.18059 6.67682 4.84344 12.746178 -0.801136 1.416721
15.30271 10.50474 12.58154 -0.329118 0.887041 4.694735
12.78626 8.35526 16.47403 0.883205 0.633043 0.003099
11.62559 12.89965 0.35466 0.230025 0.145308 0.516742
3.26651 5.44160 2.15077 0.626370 0.166242 -0.683843
1.70763 12.45430 2.10962 1.524276 -0.641285 -0.257582
4.61898 2.40443 16.84048 0.080485 -0.216918 -0.168765
2.21943 5.58705 3.49671 -0.476456 0.270848 0.688797
0.27751 11.65086 1.10508 0.241243 -1.141473 -1.261104
5.57048 3.01393 15.46029 0.165906 0.322605 -0.255102
6.09362 8.98303 4.65528 0.692224 0.255630 -0.716874
2.26780 10.10639 0.18382 -0.253501 0.824830 -0.068310
15.02004 7.47671 8.52406 0.618981 -0.113051 -0.995173
2.44209 8.88264 7.40814 0.890299 -0.094921 0.060194
2.03559 10.47622 9.57280 0.062387 1.022483 -0.720229
3.98939 12.96097 9.12834 0.714719 -1.437626 -0.669699
6.92422 12.01006 2.87325 -0.370178 -0.542209 0.020943
7.27751 12.54839 1.34047 1.165490 2.644981 0.582223
8.51314 13.23377 4.53372 -0.348439 -0.026762 0.334175
6.98179 15.68866 15.68431 -0.365370 -0.767272 -0.431450
14.44309 12.31338 2.95002 -1.371385 -0.222306 0.787788
5.89219 10.04210 8.65273 0.850975 -0.146519 0.089142
6.86786 13.92690 13.15310 0.289063 0.842422 0.320611
11.94884 13.48876 3.04798 0.636863 -0.479303 -0.024763
10.64945 1.02621 8.42911 -0.026067 -0.124583 0.920216
0.32708 5.84646 12.43008 -0.543640 0.390620 -0.228738
13.54826 5.51847 5.12805 3.632741 -2.209392 1.876584
16.00701 10.26227 11.51157 0.750288 -0.676490 -0.243349
11.50169 8.09656 16.35724 -1.087258 -0.719113 0.573749
11.74104 11.56568 0.27275 0.381836 -0.322412 -0.745665
6.96265 4.06092 6.72077 -1.775841 0.392814 -0.739450
6.03643 3.79983 8.24506 0.977049 2.203282 0.720029
5.55127 3.11334 6.64981 -0.049930 2.034381 -2.332819
16.99128 11.46661 12.73702 -0.557167 1.107026 1.530913
1.39456 12.07327 11.96968 0.438620 0.287921 -0.104096
0.07306 11.42671 11.01705 -0.296452 0.424316 -0.881025
5.74075 13.51632 15.74959 -1.129166 0.291569 0.065175
4.29835 14.60324 16.03651 -0.018692 -0.355322 -0.160394
4.61176 13.20735 0.10375 -0.075824 0.084781 -0.084688
1.47901 14.59704 9.19215 -2.451420 1.231235 0.502443
2.52023 16.01647 8.83905 -0.057434 0.128027 0.113507
2.98520 14.90382 10.16240 0.022814 1.846160 1.821781
7.85479 10.28093 4.28236 -0.293624 -1.206791 1.207490
8.47800 11.46410 5.33675 -1.288037 -0.286408 1.392193
9.16759 11.39349 3.75190 -0.398991 -1.679242 -0.053452
9.56720 2.38944 3.75508 -0.083055 -0.859925 -0.984953
8.81678 1.84687 2.21232 0.697909 0.125564 0.731883
8.42989 3.46406 3.00237 0.681115 0.067079 -0.056417
6.93173 15.50398 7.13281 -1.501807 0.708430 1.493099
7.35073 14.06854 5.84558 -0.453987 -0.558021 0.109998
6.95694 15.45494 5.74079 -0.259064 0.275198 -0.347544
12.62216 1.13080 2.11730 -0.361645 -0.074967 -0.397450
10.93847 1.30472 1.51571 -1.087012 0.355992 0.419859
11.90036 16.89791 1.02182 -0.099607 -0.145955 -0.126692
13.03070 6.07453 3.97407 -3.572427 -0.021401 -1.956769
12.89783 6.76075 5.71476 -3.250586 0.658459 1.330978
11.46169 6.69067 4.67779 -0.842677 -0.550838 0.136023
14.07878 8.27817 9.96274 0.875147 0.439435 -0.671493
12.91902 7.42915 10.97418 -0.448637 -0.440390 -0.395098
14.24291 6.55628 10.21306 0.733167 -0.784594 0.337831
13.40822 10.09661 12.41036 -0.991089 -0.561846 -1.401965
13.81118 8.56279 11.62658 0.254889 -0.614939 0.987423
14.51071 9.99517 10.99625 -0.271796 0.262798 -1.779580
2.24821 4.21507 14.45819 -0.487851 -0.295326 0.364522
2.89244 3.58730 16.01706 0.186906 -0.098565 0.067594
1.26155 3.17793 15.51049 -0.945460 -0.240367 -0.178574
1.36596 7.62499 10.54146 -0.353983 -0.112232 0.290862
16.73897 8.35739 10.68723 -0.242226 -0.144525 0.025788
1.01742 9.07359 9.65986 -0.414166 -0.715153 0.511706
7.86256 5.13474 6.49904 -0.247913 -1.762973 -3.101069
7.69991 4.25804 8.14975 -0.151088 -2.629902 0.723921
9.43878 4.54721 7.39608 1.380000 -3.078072 -1.447090
5.65238 11.03992 16.40571 0.088421 -2.419221 -0.398526
7.35599 10.34381 16.44378 0.202611 -1.630031 -0.629737
5.95627 9.30697 16.05498 -0.231699 -0.602006 -0.489409
8.72699 15.97285 1.80723 -0.063252 -0.265591 -0.438021
8.67183 0.01053 3.20586 0.300232 -0.043191 -0.865128
8.22925 15.31202 3.37130 0.467618 -0.481707 -0.180807
9.01706 16.91914 4.70330 0.684037 -0.297261 0.626115
7.41225 16.14654 4.49702 0.130495 0.614502 0.689872
7.81632 0.05669 5.97344 0.096317 0.239869 0.532338
4.82801 6.32057 9.81777 0.156219 -0.511737 0.430789
4.45917 7.89150 9.13173 -0.327599 -0.083537 0.180713
3.67280 7.34677 10.68281 0.100168 0.172438 -0.016329
1.42504 2.08975 11.66865 0.345150 0.150805 -0.160349
1.61317 3.36293 12.84634 0.166049 -0.378818 -0.750532
0.27905 3.44832 11.61959 0.088290 -0.559676 -0.598564
6.56442 6.90023 14.04242 0.689845 0.010269 -0.567287
7.44311 7.53106 12.52307 0.771014 -0.664484 0.683195
7.42494 5.85527 12.89569 0.145016 -1.466175 -0.392788
-----------------------------------------------------------------------------------
total drift: 0.034821 0.033558 -0.056290
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.0858249923 eV
energy without entropy= -1803.0422959979 energy(sigma->0) = -1803.07131533
d Force = 0.5694090E-01[ 0.569E-01, 0.570E-01] d Energy = 0.5694633E-01-0.543E-05
d Force =-0.1251754E-01[-0.127E-01,-0.124E-01] d Ewald =-0.1251810E-01 0.557E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.50E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 168 -------------------------------------------
--------------------------------------------
Iteration 168( 1) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 168( 2) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 168( 3) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 168( 4) number of electron 1312.0000262 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.5916647 -506.9669337 -543.3409893 -5.3628418 -4.1881884 37.2984961
in kB -173.6833485 -165.3268732 -177.1888084 -1.7488751 -1.3658092 12.1634042
external PRESSURE = -172.0663434 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.77 kB
total pressure = -168.30 kB
Total+kin. -169.845 -161.330 -173.710 -2.190 -1.024 12.259
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12496 1.33783 16.78579 0.171076 -0.624873 0.023043
4.13548 1.63297 6.54943 -2.131684 -0.872559 -1.373547
1.37705 3.74626 1.97383 -1.167892 -0.290241 -0.689055
4.15748 4.05803 4.13482 0.923755 0.475947 1.289716
1.77543 1.76814 8.61922 -0.031139 0.942254 0.073613
4.08755 1.03126 14.66401 -0.931056 -0.749811 -1.337227
2.40387 4.12797 10.64638 0.783756 0.966589 -1.654530
4.57564 3.98501 13.03107 0.302392 -0.058835 -0.409633
1.39697 5.47924 16.38859 -1.166452 1.079718 0.683303
4.99719 5.44400 6.84210 -2.520776 1.481392 -1.095598
0.97847 10.59901 2.66093 -0.645770 -0.119056 2.258561
3.99557 10.73460 3.83879 -1.172654 1.010679 -1.813791
2.63225 6.34962 8.69379 0.754257 -2.424644 -0.127964
3.99927 6.59764 15.27464 -0.771655 0.308175 0.497796
1.39645 9.61774 12.04322 1.195845 -0.653555 1.749953
4.21340 9.19206 13.34134 -0.237821 0.339265 -0.662558
1.24139 13.26298 0.27320 -0.182131 1.179434 -0.986170
4.01092 13.25833 5.88166 -1.385071 -0.484781 -0.211061
1.52497 15.85444 2.12460 -0.306073 0.218409 -0.100081
4.10000 16.17302 4.30034 -0.311570 0.068201 -0.391347
1.48927 12.63324 7.77343 -0.661547 -0.279292 -3.238395
3.63390 12.44817 15.00146 -1.581091 -0.848468 -1.403234
1.20644 16.34057 10.87237 -2.783200 2.489866 2.554540
3.83256 15.29787 12.83498 -0.650340 -0.128284 0.248801
6.87587 1.21289 16.74769 0.869251 -0.861300 0.184459
8.16572 2.78486 6.40486 1.760825 -4.857478 -1.454588
7.01203 3.81084 2.00298 -0.633443 0.322569 -1.011614
10.05637 4.15640 4.24648 0.591776 -0.109032 -0.401227
6.64743 1.48679 8.77570 0.958374 -1.144207 1.287109
9.64173 1.56124 14.56444 0.073104 0.107737 -0.379884
7.18956 3.98534 11.03470 0.118952 -0.633080 0.462091
9.97927 4.17266 12.52827 0.293749 0.346535 0.191296
6.73064 6.66286 0.02259 0.719049 -0.262693 0.601058
9.77637 6.67591 6.79540 1.796934 2.824430 -0.217477
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5.95613 9.30674 16.05523 -0.231430 -0.601524 -0.488774
8.72705 15.97290 1.80721 -0.064448 -0.265680 -0.437080
8.67205 0.01042 3.20567 0.300810 -0.040056 -0.861624
8.22924 15.31206 3.37119 0.467730 -0.482300 -0.179991
9.01702 16.91906 4.70358 0.685946 -0.297948 0.624289
7.41208 16.14657 4.49704 0.131184 0.614159 0.689600
7.81620 0.05669 5.97343 0.095700 0.239738 0.534909
4.82799 6.32063 9.81783 0.158671 -0.514464 0.431058
4.45911 7.89129 9.13150 -0.327283 -0.082406 0.181922
3.67271 7.34666 10.68287 0.101125 0.173126 -0.017682
1.42502 2.08972 11.66881 0.346164 0.153190 -0.162046
1.61358 3.36265 12.84630 0.162794 -0.376682 -0.752892
0.27922 3.44841 11.61952 0.089661 -0.559892 -0.597102
6.56448 6.90026 14.04264 0.689698 0.011085 -0.569645
7.44355 7.53072 12.52279 0.768346 -0.663403 0.684646
7.42488 5.85536 12.89578 0.144824 -1.472978 -0.394594
-----------------------------------------------------------------------------------
total drift: 0.040213 0.037266 -0.055387
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.1430467997 eV
energy without entropy= -1803.1005082642 energy(sigma->0) = -1803.12886729
d Force = 0.5722817E-01[ 0.572E-01, 0.573E-01] d Energy = 0.5722181E-01 0.636E-05
d Force =-0.1227180E-01[-0.124E-01,-0.121E-01] d Ewald =-0.1227174E-01-0.593E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.51E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 169 -------------------------------------------
--------------------------------------------
Iteration 169( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 169( 2) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 169( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 169( 4) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.6977724 -507.0405392 -543.4680232 -5.3775326 -4.1963550 37.2557884
in kB -173.7179513 -165.3508767 -177.2302354 -1.7536660 -1.3684724 12.1494768
external PRESSURE = -172.0996878 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.78 kB
total pressure = -168.32 kB
Total+kin. -169.868 -161.338 -173.742 -2.198 -1.025 12.246
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12497 1.33776 16.78581 0.170645 -0.624145 0.023092
4.13544 1.63296 6.54944 -2.129182 -0.871035 -1.371945
1.37701 3.74623 1.97383 -1.167114 -0.290227 -0.688277
4.15746 4.05804 4.13479 0.924887 0.476253 1.290308
1.77543 1.76814 8.61927 -0.032034 0.942100 0.074222
4.08750 1.03125 14.66402 -0.930448 -0.749579 -1.337100
2.40388 4.12792 10.64637 0.784761 0.968254 -1.655700
4.57558 3.98502 13.03102 0.302959 -0.058298 -0.409265
1.39699 5.47923 16.38863 -1.166235 1.079083 0.682041
4.99721 5.44397 6.84206 -2.522293 1.483926 -1.095908
0.97846 10.59903 2.66093 -0.645731 -0.118340 2.259303
3.99559 10.73462 3.83879 -1.173729 1.010169 -1.814225
2.63228 6.34967 8.69380 0.754286 -2.426210 -0.127795
3.99928 6.59767 15.27463 -0.772065 0.306958 0.496936
1.39640 9.61771 12.04318 1.197101 -0.652964 1.750605
4.21341 9.19202 13.34137 -0.237768 0.339459 -0.664219
1.24136 13.26297 0.27319 -0.182886 1.179580 -0.986135
4.01096 13.25832 5.88163 -1.385657 -0.485141 -0.210213
1.52494 15.85444 2.12457 -0.306234 0.217498 -0.099319
4.09993 16.17300 4.30034 -0.311147 0.068709 -0.391884
1.48929 12.63324 7.77338 -0.657927 -0.278856 -3.235515
3.63395 12.44820 15.00146 -1.582278 -0.849845 -1.404102
1.20646 16.34057 10.87237 -2.783115 2.491255 2.550779
3.83250 15.29793 12.83501 -0.649965 -0.128844 0.248541
6.87582 1.21290 16.74770 0.869966 -0.861609 0.184118
8.16572 2.78482 6.40481 1.761696 -4.855976 -1.452057
7.01203 3.81082 2.00295 -0.631787 0.321258 -1.010561
10.05633 4.15640 4.24646 0.592234 -0.109614 -0.400604
6.64739 1.48678 8.77575 0.957628 -1.141933 1.284985
9.64170 1.56128 14.56443 0.073131 0.107380 -0.379268
7.18955 3.98534 11.03471 0.118742 -0.633315 0.462172
9.97931 4.17266 12.52826 0.293273 0.346761 0.191495
6.73065 6.66286 0.02259 0.718888 -0.262700 0.601062
9.77637 6.67596 6.79540 1.793411 2.821693 -0.215690
6.05745 9.64921 1.45756 -2.173407 -1.550517 0.354704
10.02126 9.58418 5.21017 1.017248 -0.449206 0.500155
7.09504 6.38585 8.92921 -1.847894 1.526145 1.341315
8.98719 7.03039 14.35751 2.037144 -0.058574 0.730374
6.78118 9.00689 11.19245 2.145943 0.120372 0.621108
9.74130 9.99903 12.45365 0.131427 -0.289835 -0.545930
8.04856 13.04871 15.66966 2.405712 1.007811 -0.815256
10.01602 12.21655 6.76761 0.441108 -0.232779 2.814921
6.37752 16.55785 2.34528 -1.550647 0.395453 -1.313142
7.28147 1.58662 4.11721 -1.962921 -0.039566 0.039403
7.09428 13.61171 7.76588 0.347146 -1.814608 1.831657
10.46584 13.17299 13.93767 0.109205 -0.228418 0.263697
6.57949 15.69602 10.38907 0.726766 -0.893614 -0.474483
9.59282 15.91931 12.30739 0.429148 -0.348207 0.014734
12.48509 1.94918 16.78094 0.836852 1.005142 -1.359213
16.02619 1.43744 6.61623 0.295020 -0.096184 0.294949
12.97148 4.36919 2.17101 -0.667091 -0.469359 -1.627642
15.86334 3.83949 4.27415 1.271207 -0.263993 0.301310
13.43949 1.47082 8.94934 1.370118 0.179936 2.359122
15.24566 1.38145 14.75938 -0.702271 -0.534617 0.057086
12.79675 4.42520 10.67397 -0.653075 0.432970 -0.262397
14.98583 4.45685 13.25804 -2.360862 0.696020 0.225012
13.59145 7.26244 1.11626 0.651106 -0.902066 1.187020
15.95684 6.65100 5.90833 4.206370 0.591742 0.222317
12.95670 8.57993 4.06036 0.075366 4.133664 -2.354228
15.87623 9.80137 4.92888 0.598155 -0.316931 -0.976064
12.46773 7.05604 8.59723 -3.998046 2.335671 2.454291
15.51212 6.68336 15.65174 -0.395405 -0.348102 0.200050
12.18839 9.87575 10.26943 -2.327776 0.335092 -2.883058
16.31508 9.70882 14.26940 2.193336 -1.311812 2.292075
13.00960 13.74184 15.99078 1.297309 0.149715 -1.214659
15.55950 12.86944 6.47602 0.204972 0.642742 -0.048956
14.10213 14.92458 1.84070 0.250990 0.841797 -0.597962
16.05294 15.64004 4.31766 0.030019 -0.270047 -1.113927
12.71198 12.95856 8.67443 -0.687180 0.017206 0.376306
15.95970 12.85803 15.13172 0.254417 -0.362303 0.259447
12.74354 15.72355 10.85399 0.373552 0.541339 0.253696
15.55663 15.38930 12.82201 0.338035 -0.062302 -1.015102
0.33777 16.97289 1.02605 3.880237 0.430573 -0.158666
3.19622 3.00209 5.51217 3.779604 -1.127549 -0.588792
2.25961 2.50815 0.79544 -4.033018 -0.397453 0.841525
4.97361 5.57538 4.98615 -1.472916 -2.669012 1.947781
5.56066 2.98563 3.19668 -1.206780 7.036163 -0.479199
2.81806 0.57751 7.54354 0.205944 4.132008 0.334245
0.40392 2.59556 7.47774 0.051922 -3.880772 0.552174
0.91726 1.10084 10.22093 2.066568 -2.477860 -2.765615
3.98548 2.09292 12.97964 1.319286 1.949119 3.154774
3.04200 3.05445 9.23709 -3.835551 -0.946813 1.389365
4.06622 4.69137 14.77862 3.054621 3.322099 -3.336786
6.49306 4.10834 12.84383 -2.863020 -0.742303 -3.223837
3.80440 4.98183 11.62839 -0.735689 -3.933716 1.402113
2.19031 0.49664 15.28596 1.361365 2.511763 1.927298
16.54245 2.37245 15.98960 0.193966 -3.989105 -0.827607
0.42387 4.96792 0.90937 3.872589 -1.197638 -0.690331
4.81847 12.47240 4.30541 -3.005812 -1.138803 2.262574
4.24663 10.17453 1.99106 3.654069 0.762774 2.686545
2.09215 10.81474 4.20690 1.896040 -0.924522 -3.816789
3.25058 5.11033 7.45242 2.537295 3.275417 0.842163
1.46459 5.48703 9.85752 3.718634 -1.062717 -0.726320
3.10177 7.78089 14.06571 4.669132 0.005809 1.167152
4.72250 10.71417 14.65689 -3.492814 -0.029105 -2.342752
5.83643 8.26893 12.69414 -3.253024 4.657665 -1.889839
3.28447 9.89001 11.90757 -1.499773 -2.137032 3.580961
2.90960 6.54969 16.79841 -0.189502 -1.661497 -3.798096
0.31351 6.41660 15.16563 -1.784045 -0.532721 4.499977
3.33986 15.05931 5.60907 3.107371 -1.121736 -2.327301
2.45040 14.64743 0.89884 -3.927787 -0.176208 1.283150
5.13799 0.54116 5.29144 -4.357509 -0.979523 1.282311
5.28042 15.28153 3.14987 -0.468115 3.818203 1.078502
2.75488 0.01236 3.15251 0.361824 -3.842344 0.302958
2.36020 12.28336 6.13347 2.006555 2.983042 2.746454
16.83992 13.64596 7.62860 1.029136 -3.306412 -1.852396
3.09608 13.45143 13.37592 2.175205 1.429259 1.655112
4.92260 16.28309 14.17460 -3.755453 1.297396 -1.779546
4.86227 14.87249 11.14400 0.966972 2.183620 1.766324
2.21425 16.42257 12.53837 1.366624 -2.315955 -2.527370
2.05734 11.95405 16.04267 2.208242 3.625006 0.394061
16.70640 14.03746 16.42635 1.597000 -3.920088 -1.231091
6.17252 16.63378 0.51949 1.165181 3.147603 1.987554
9.56214 2.59768 5.26509 -0.718024 2.919759 4.180330
7.90324 2.31391 1.09258 -5.067069 0.404528 -4.184676
10.90890 5.49855 5.57669 -3.858400 -1.004475 0.429293
11.54381 3.33397 3.09602 0.806656 3.592715 0.249331
8.43419 4.95497 3.12410 0.261449 0.134747 0.296019
8.18499 1.43684 7.69585 -3.173738 2.413841 0.048832
5.29602 2.54168 7.90985 -1.971053 -10.012460 2.916533
5.98501 16.76905 8.90866 2.373667 1.304526 2.527056
8.83048 2.87077 13.42951 4.040133 -0.034507 0.450698
7.17941 2.09372 10.55989 -1.169741 2.853417 -2.616143
10.41316 5.75082 13.71916 -2.973321 -0.759459 -1.085690
11.67261 3.31919 11.87497 -1.219145 3.759248 -0.891229
8.97331 4.70551 11.01743 -2.115961 -2.580673 2.881406
8.15724 0.52312 15.38291 0.559895 3.903585 0.868498
6.13717 4.84041 0.50615 2.489608 2.213819 1.329106
8.95500 7.96307 5.66895 3.779253 0.315024 1.395593
6.46257 7.75831 1.65101 -0.222954 1.192290 -3.378323
10.80190 10.47298 6.67060 -2.655914 1.649200 -2.154200
11.26607 9.37690 3.68774 1.123345 -1.115898 3.869419
8.47704 5.58761 7.82014 1.455560 13.941836 7.102930
5.79173 7.00515 7.72172 1.629229 -3.583713 0.066562
6.14059 4.99941 9.87227 4.254996 -0.059856 1.183783
9.69412 8.94884 14.21152 -0.929852 -1.390071 -2.566709
7.89376 7.70026 10.21454 -3.534060 -0.210583 -0.692214
10.89230 11.70103 12.64775 -2.827053 -0.298630 2.333833
10.59815 9.00950 11.05192 0.988178 3.901045 1.722351
7.91827 10.46172 11.85870 1.485095 -3.939227 -0.072757
8.63020 6.65472 16.33722 -2.956034 0.834326 -1.846336
5.69582 7.35742 15.60617 -2.104194 -3.061419 2.261568
6.71476 2.66779 5.42989 4.193900 -2.648419 -1.811769
5.95986 1.14790 3.00702 2.984502 -6.128148 -0.684715
8.21984 12.01967 7.51744 1.084272 3.289118 -0.757675
5.12406 13.11524 7.61189 1.577596 0.586248 -2.604990
9.08621 14.33437 13.26513 4.305200 1.371082 -1.153331
7.57164 14.23262 9.61514 -3.139479 1.688717 -1.731050
10.64516 0.24056 13.45935 -4.033048 0.174710 0.020615
10.75656 15.37125 10.79961 1.579912 1.734380 3.064081
7.79970 16.73100 11.66696 0.779687 -3.534634 -1.264203
9.76793 12.43393 15.46592 -2.008753 2.104098 -2.993262
14.91854 2.59199 5.48797 3.781230 0.319629 -0.256588
13.57490 3.43624 0.49449 -3.130056 -0.782419 1.859269
16.95226 5.10763 5.28644 -3.633121 -0.002691 -0.965566
0.11200 2.79341 3.14398 -0.220240 3.907525 -0.063241
14.55265 4.95598 3.27711 -0.705374 -3.985711 -1.010630
14.96989 0.54063 8.06504 -0.798850 3.737378 -1.408155
13.04195 0.66079 10.66220 0.512803 -2.357690 -2.962456
14.62304 2.52418 13.27245 2.052411 1.696975 2.916518
13.77239 3.38993 9.23201 -2.143295 -1.825534 2.389316
14.33098 5.37074 14.80888 3.267262 0.848485 -1.179759
14.17322 5.35348 11.70583 -1.145834 -4.240032 1.356866
13.59363 0.74551 15.68648 1.462129 3.885071 0.032254
10.82724 2.62511 15.86402 0.699421 -3.210759 -1.185964
12.24265 6.00447 1.66550 4.159576 -0.890915 0.489474
16.88287 8.33980 5.74038 -4.006429 0.359017 -1.706004
14.02128 8.52557 2.48374 -3.216010 -2.557170 0.584091
16.58180 11.57657 5.45156 -3.692197 -1.009714 1.460683
16.25551 9.74219 3.09421 2.541271 1.867259 3.251068
13.95948 9.60364 5.33415 1.519210 -1.422096 -3.225394
10.73117 7.61558 8.16445 -0.460005 -3.532405 -3.673031
11.62506 5.77208 9.82054 3.126461 -2.660639 -0.005442
15.02660 8.54180 15.24408 4.065829 -1.132984 -1.508839
12.60511 9.01861 8.58946 -0.818954 0.854702 3.135622
16.92312 11.19984 15.34056 -3.816834 0.304372 -2.416370
0.84612 8.80252 13.65334 -2.195939 3.266418 -1.343564
15.20708 6.41708 0.51602 -2.692643 2.497829 -2.224320
14.83981 14.33921 5.32050 3.532272 -0.571871 0.608898
13.96535 15.20083 16.92675 -1.486176 -2.719178 1.237959
16.95469 0.05631 5.49098 -3.500918 0.027785 0.085742
0.48590 14.74438 3.40759 -0.407047 4.078679 -0.514914
15.00199 16.35405 2.83740 0.297315 -3.432721 1.020265
14.04311 11.93702 7.52443 0.566264 3.652851 0.100019
11.17289 13.54748 7.61971 0.721386 -3.937716 0.254812
11.95696 11.85761 10.15338 2.120812 -1.222154 -3.110752
16.20285 13.58182 13.33107 -1.788839 2.192660 2.812997
13.63017 14.61595 9.42039 -3.521812 -1.053032 1.201195
16.26841 16.78738 14.08238 -3.381223 0.451429 -0.978574
16.34754 15.65203 11.05646 1.870088 0.665966 3.593803
13.54038 15.32404 12.63692 2.471719 0.926410 -3.199894
14.17104 12.39170 15.48238 1.832743 3.634667 -0.028453
12.02890 14.28374 14.40045 -1.312502 -3.089608 1.991110
2.78233 4.86604 2.92300 -0.270887 -2.602589 0.304017
0.65502 12.32913 1.86326 0.540329 0.585201 -0.258915
5.25627 2.11584 15.97979 0.192668 -2.264832 -0.124896
6.02133 3.96187 7.16900 -3.152224 4.886314 -0.346475
0.61290 11.31200 11.92898 4.292698 0.204086 -0.957310
4.67051 13.55922 16.06126 0.095645 0.079342 0.225353
2.13525 15.34146 9.62329 -1.364372 5.169420 1.191775
8.75009 10.79396 4.58139 0.930075 -3.796134 0.631352
8.65497 2.41247 3.14416 -0.569734 -3.105557 -0.208883
7.56266 14.93002 6.49869 1.683778 -2.229529 0.470494
11.91333 0.96160 1.27424 1.601497 -0.116544 -0.560881
12.55201 6.83150 4.65811 -7.805483 4.824546 -2.660722
13.56330 7.36688 10.09736 0.433559 -1.250959 -0.632053
13.63809 9.58102 11.42955 -3.712159 1.307256 0.737778
2.01856 3.93387 15.49077 -0.747800 1.224596 0.245422
0.80610 8.56646 10.60955 0.941746 -0.244352 1.035786
8.30481 4.36583 7.22005 3.244831 -2.449316 -1.020401
6.30907 10.13504 16.65651 -2.789599 -3.175841 -1.204205
8.18215 16.18269 2.73139 -0.209404 -1.235684 -3.327507
7.96844 16.99542 4.91016 -1.325608 2.206138 1.641593
4.06159 7.05360 9.70011 -1.988087 -0.017802 -0.264962
1.30809 3.16911 11.79965 2.146217 -1.169603 -0.552735
7.41865 6.80086 13.34971 1.815456 0.706547 1.359403
4.87007 9.23909 5.07872 -1.588446 -0.117290 1.121514
2.03290 9.36909 1.27607 -1.710328 -1.586293 0.462407
15.50716 6.31142 7.96844 0.163223 -0.524033 0.563274
1.59233 7.89372 7.66976 -0.887778 -1.238560 -0.295265
1.01764 10.76814 8.69494 -0.425988 0.810488 -0.649465
2.84733 13.68692 9.03034 3.008948 -6.596557 -2.911933
7.43331 10.75457 2.64647 -1.757197 -1.191785 -2.788783
7.04521 11.97045 0.18961 2.312931 4.946314 1.856224
9.76872 12.84088 4.73626 4.310823 5.849090 0.729910
8.09436 15.12876 16.16775 1.384307 -0.953157 0.577506
15.14125 13.10797 2.18679 0.825785 0.743339 -1.157230
5.32743 9.80770 9.85247 -0.211047 1.042991 0.623671
7.01231 12.79045 13.82070 -0.768075 -2.198795 -0.220236
12.11771 14.73170 2.60738 -0.583806 2.225342 0.757435
11.72546 1.30707 7.69578 0.751776 0.117045 -1.264394
0.10012 4.74726 13.15875 -3.052768 1.575909 1.657106
14.18076 6.67678 4.84348 12.696421 -0.812661 1.405138
15.30282 10.50475 12.58160 -0.330113 0.886466 4.707481
12.78629 8.35519 16.47405 0.886219 0.633945 0.003947
11.62569 12.89969 0.35463 0.230599 0.142977 0.515278
3.26604 5.44196 2.15071 0.626978 0.164267 -0.682317
1.70815 12.45413 2.10933 1.520729 -0.642742 -0.258543
4.61899 2.40416 16.84083 0.084303 -0.217832 -0.175058
2.21925 5.58688 3.49663 -0.476221 0.269762 0.689726
0.27855 11.65021 1.10491 0.244330 -1.136255 -1.256911
5.57032 3.01386 15.46020 0.165491 0.322307 -0.253836
6.09347 8.98306 4.65492 0.696524 0.254655 -0.718506
2.26735 10.10677 0.18404 -0.253495 0.822463 -0.066759
15.02023 7.47722 8.52417 0.621904 -0.121047 -0.998580
2.44226 8.88250 7.40823 0.889895 -0.094666 0.060058
2.03626 10.47663 9.57268 0.054486 1.022341 -0.725345
3.98974 12.96034 9.12790 0.701235 -1.434923 -0.673187
6.92409 12.01053 2.87304 -0.366397 -0.549678 0.018840
7.27760 12.54889 1.34011 1.164978 2.644571 0.583699
8.51321 13.23368 4.53368 -0.349613 -0.026639 0.334391
6.98149 15.68805 15.68421 -0.364774 -0.766085 -0.430924
14.44335 12.31336 2.94970 -1.375300 -0.226470 0.792174
5.89213 10.04215 8.65265 0.849168 -0.147126 0.092408
6.86718 13.92650 13.15292 0.288718 0.845240 0.319554
11.94902 13.48879 3.04782 0.636881 -0.480133 -0.025221
10.64957 1.02556 8.42902 -0.025431 -0.124802 0.919803
0.32640 5.84666 12.43001 -0.543700 0.388653 -0.226981
13.54916 5.51801 5.12879 3.623777 -2.194596 1.867680
16.00713 10.26235 11.51203 0.754104 -0.678332 -0.250692
11.50199 8.09595 16.35703 -1.091456 -0.720254 0.573312
11.74157 11.56572 0.27239 0.381036 -0.320738 -0.745660
6.96206 4.06081 6.72014 -1.761075 0.396680 -0.740826
6.03590 3.80065 8.24510 0.974743 2.197176 0.713824
5.55131 3.11402 6.64896 -0.051732 2.035964 -2.320874
16.99239 11.46714 12.73704 -0.569022 1.107960 1.544563
1.39490 12.07326 11.96944 0.438890 0.284849 -0.105987
0.07299 11.42716 11.01739 -0.298687 0.424159 -0.884141
5.74091 13.51650 15.74961 -1.134549 0.292077 0.065669
4.29802 14.60341 16.03701 -0.015997 -0.362231 -0.161487
4.61180 13.20703 0.10361 -0.075776 0.085463 -0.087355
1.47867 14.59750 9.19217 -2.442954 1.231457 0.503624
2.52044 16.01694 8.83920 -0.060543 0.122795 0.117889
2.98528 14.90484 10.16336 0.009288 1.844991 1.806753
7.85473 10.28090 4.28300 -0.293048 -1.208085 1.203504
8.47785 11.46363 5.33643 -1.288560 -0.274306 1.404277
9.16767 11.39351 3.75207 -0.399952 -1.681310 -0.052235
9.56725 2.38906 3.75510 -0.084183 -0.862372 -0.984308
8.81694 1.84631 2.21228 0.696447 0.130809 0.734654
8.43078 3.46430 3.00305 0.674803 0.063719 -0.063143
6.93167 15.50380 7.13276 -1.502267 0.707292 1.492598
7.35073 14.06795 5.84576 -0.453443 -0.550930 0.114086
6.95675 15.45498 5.74053 -0.252475 0.268811 -0.340324
12.62256 1.13075 2.11732 -0.366739 -0.075744 -0.402503
10.93878 1.30511 1.51530 -1.093267 0.357510 0.422908
11.90036 16.89786 1.02170 -0.099986 -0.143003 -0.125480
13.03000 6.07407 3.97338 -3.566297 -0.015514 -1.940113
12.89678 6.76135 5.71532 -3.240470 0.651956 1.318796
11.46115 6.69054 4.67812 -0.845318 -0.550961 0.138144
14.07868 8.27779 9.96277 0.881284 0.451968 -0.672451
12.91866 7.42909 10.97406 -0.446707 -0.438735 -0.395436
14.24257 6.55617 10.21335 0.737615 -0.789257 0.337523
13.40757 10.09670 12.41047 -0.985053 -0.565890 -1.413099
13.81172 8.56327 11.62702 0.254588 -0.628575 0.987232
14.51020 9.99517 10.99606 -0.262358 0.269523 -1.779622
2.24796 4.21537 14.45814 -0.485739 -0.295713 0.363339
2.89220 3.58753 16.01723 0.191249 -0.100482 0.067600
1.26158 3.17800 15.51036 -0.947818 -0.243105 -0.178519
1.36611 7.62508 10.54073 -0.356040 -0.110458 0.295008
16.73887 8.35710 10.68701 -0.240443 -0.144064 0.025926
1.01752 9.07327 9.65983 -0.414911 -0.710646 0.510824
7.86201 5.13431 6.49778 -0.234470 -1.766773 -3.078175
7.69957 4.25650 8.14988 -0.136115 -2.613845 0.711631
9.44017 4.54650 7.39536 1.350732 -3.067651 -1.444518
5.65156 11.03953 16.40513 0.100526 -2.423419 -0.393243
7.35599 10.34343 16.44324 0.199237 -1.627489 -0.628482
5.95598 9.30650 16.05547 -0.230647 -0.600978 -0.488903
8.72712 15.97295 1.80720 -0.065281 -0.265953 -0.436891
8.67227 0.01031 3.20548 0.301579 -0.036486 -0.857884
8.22924 15.31210 3.37109 0.467803 -0.483348 -0.178901
9.01697 16.91897 4.70387 0.688056 -0.298704 0.622389
7.41192 16.14660 4.49706 0.131803 0.613781 0.689223
7.81608 0.05669 5.97343 0.095010 0.239630 0.537371
4.82797 6.32069 9.81789 0.161365 -0.517410 0.431409
4.45906 7.89107 9.13126 -0.326815 -0.080991 0.183001
3.67262 7.34655 10.68293 0.101883 0.173899 -0.018602
1.42499 2.08970 11.66896 0.345708 0.154146 -0.163377
1.61400 3.36237 12.84627 0.160453 -0.374500 -0.753819
0.27940 3.44850 11.61944 0.087404 -0.559144 -0.596311
6.56455 6.90029 14.04286 0.689561 0.011932 -0.571936
7.44400 7.53037 12.52252 0.765624 -0.662354 0.686144
7.42481 5.85544 12.89587 0.144612 -1.479638 -0.396322
-----------------------------------------------------------------------------------
total drift: 0.040232 0.036185 -0.057661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.2005748971 eV
energy without entropy= -1803.1587817893 energy(sigma->0) = -1803.18664386
d Force = 0.5751795E-01[ 0.575E-01, 0.576E-01] d Energy = 0.5752810E-01-0.101E-04
d Force =-0.1203551E-01[-0.122E-01,-0.119E-01] d Ewald =-0.1203551E-01-0.517E-08
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.51E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 170 -------------------------------------------
--------------------------------------------
Iteration 170( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 170( 2) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 170( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 170( 4) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.7330711 -507.0814989 -543.5113624 -5.3788651 -4.2077840 37.2474987
in kB -173.7294625 -165.3642341 -177.2443687 -1.7541005 -1.3721995 12.1467735
external PRESSURE = -172.1126884 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.80 kB
total pressure = -168.32 kB
Total+kin. -169.867 -161.334 -173.748 -2.202 -1.026 12.246
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12499 1.33770 16.78583 0.170464 -0.623162 0.022790
4.13540 1.63295 6.54945 -2.126528 -0.869630 -1.369950
1.37697 3.74620 1.97383 -1.166650 -0.290431 -0.687715
4.15744 4.05805 4.13476 0.926745 0.475290 1.290382
1.77542 1.76815 8.61932 -0.032512 0.941816 0.074018
4.08745 1.03124 14.66402 -0.929983 -0.749576 -1.336883
2.40388 4.12788 10.64636 0.785791 0.969862 -1.657169
4.57551 3.98504 13.03097 0.303456 -0.058007 -0.408784
1.39700 5.47922 16.38867 -1.166398 1.078435 0.680726
4.99722 5.44395 6.84202 -2.523402 1.486129 -1.096094
0.97844 10.59905 2.66094 -0.645635 -0.118288 2.260393
3.99560 10.73464 3.83880 -1.174193 1.010187 -1.814758
2.63230 6.34971 8.69381 0.754062 -2.427710 -0.127553
3.99929 6.59770 15.27462 -0.772007 0.305841 0.496206
1.39635 9.61768 12.04315 1.198228 -0.652532 1.751113
4.21342 9.19199 13.34140 -0.238039 0.339688 -0.665865
1.24133 13.26296 0.27317 -0.182635 1.179832 -0.986285
4.01099 13.25831 5.88161 -1.386124 -0.485054 -0.209842
1.52490 15.85444 2.12454 -0.305545 0.217446 -0.098991
4.09985 16.17297 4.30033 -0.310768 0.068882 -0.392017
1.48932 12.63324 7.77333 -0.658931 -0.278008 -3.234281
3.63399 12.44822 15.00146 -1.583215 -0.850778 -1.405251
1.20648 16.34057 10.87238 -2.784331 2.491955 2.551205
3.83243 15.29798 12.83503 -0.649555 -0.129143 0.248226
6.87576 1.21291 16.74771 0.870915 -0.861677 0.184004
8.16573 2.78479 6.40477 1.762869 -4.854979 -1.449650
7.01203 3.81079 2.00293 -0.630418 0.321383 -1.009616
10.05629 4.15640 4.24644 0.592784 -0.108818 -0.400312
6.64734 1.48676 8.77579 0.956640 -1.139658 1.282626
9.64167 1.56131 14.56443 0.072587 0.106779 -0.379209
7.18954 3.98535 11.03472 0.118597 -0.633770 0.462143
9.97935 4.17266 12.52825 0.293162 0.347216 0.191590
6.73065 6.66287 0.02260 0.719171 -0.263106 0.601236
9.77636 6.67601 6.79539 1.791099 2.819259 -0.214410
6.05743 9.64919 1.45759 -2.171591 -1.549588 0.353904
10.02124 9.58418 5.21023 1.018642 -0.449499 0.499092
7.09504 6.38586 8.92928 -1.846672 1.523795 1.338714
8.98714 7.03037 14.35754 2.037516 -0.058975 0.731157
6.78119 9.00688 11.19243 2.144781 0.120763 0.621887
9.74132 9.99899 12.45360 0.130784 -0.290176 -0.545384
8.04857 13.04871 15.66971 2.405152 1.008687 -0.815166
10.01601 12.21657 6.76771 0.440519 -0.233165 2.812359
6.37750 16.55785 2.34528 -1.549786 0.395850 -1.313246
7.28149 1.58665 4.11722 -1.962843 -0.041317 0.038894
7.09426 13.61164 7.76589 0.347288 -1.814002 1.831302
10.46587 13.17303 13.93762 0.108102 -0.228806 0.264124
6.57952 15.69606 10.38906 0.727039 -0.893831 -0.473689
9.59280 15.91928 12.30741 0.429643 -0.347829 0.014309
12.48509 1.94919 16.78091 0.837500 1.005507 -1.359403
16.02623 1.43742 6.61621 0.294576 -0.096376 0.295591
12.97145 4.36917 2.17098 -0.667634 -0.468824 -1.626976
15.86333 3.83948 4.27418 1.270582 -0.264768 0.300879
13.43951 1.47080 8.94931 1.369287 0.179718 2.358610
15.24566 1.38144 14.75934 -0.702085 -0.533720 0.056812
12.79674 4.42525 10.67396 -0.653511 0.432437 -0.263264
14.98582 4.45683 13.25805 -2.360760 0.695895 0.225564
13.59151 7.26246 1.11629 0.650156 -0.901766 1.186583
15.95687 6.65105 5.90835 4.207726 0.593414 0.226021
12.95671 8.57998 4.06042 0.072237 4.133909 -2.357004
15.87628 9.80132 4.92889 0.597004 -0.316433 -0.976426
12.46766 7.05609 8.59722 -3.995646 2.334769 2.453028
15.51214 6.68337 15.65171 -0.396064 -0.347670 0.200943
12.18838 9.87577 10.26941 -2.327933 0.334838 -2.883187
16.31513 9.70881 14.26938 2.192829 -1.312565 2.292362
13.00961 13.74182 15.99076 1.297135 0.149766 -1.214540
15.55950 12.86942 6.47601 0.205389 0.643041 -0.048172
14.10217 14.92457 1.84067 0.250953 0.842464 -0.597764
16.05296 15.64002 4.31770 0.030447 -0.270162 -1.113558
12.71194 12.95857 8.67447 -0.686122 0.017478 0.375987
15.95966 12.85801 15.13171 0.255913 -0.362554 0.259399
12.74357 15.72354 10.85398 0.373401 0.541863 0.253667
15.55663 15.38930 12.82202 0.337955 -0.061655 -1.015934
0.33778 16.97289 1.02608 3.880238 0.430215 -0.158847
3.19627 3.00214 5.51220 3.779109 -1.127887 -0.588757
2.25953 2.50813 0.79539 -4.032778 -0.397774 0.841540
4.97360 5.57529 4.98617 -1.473314 -2.668158 1.946386
5.56059 2.98571 3.19672 -1.208564 7.035032 -0.477265
2.81808 0.57753 7.54353 0.206382 4.131998 0.333913
0.40393 2.59548 7.47781 0.052124 -3.880296 0.551812
0.91723 1.10080 10.22092 2.067008 -2.477695 -2.765062
3.98548 2.09292 12.97968 1.318899 1.949199 3.154527
3.04197 3.05443 9.23712 -3.835387 -0.946671 1.389068
4.06623 4.69149 14.77861 3.053901 3.321721 -3.336396
6.49300 4.10834 12.84380 -2.862724 -0.742252 -3.223802
3.80434 4.98183 11.62843 -0.735379 -3.933853 1.401849
2.19035 0.49663 15.28594 1.361498 2.511672 1.927290
16.54254 2.37243 15.98956 0.193636 -3.989432 -0.827278
0.42392 4.96792 0.90938 3.872381 -1.197649 -0.689830
4.81844 12.47245 4.30546 -3.005780 -1.138875 2.262617
4.24660 10.17458 1.99112 3.653927 0.762660 2.686781
2.09217 10.81474 4.20685 1.896070 -0.924438 -3.816105
3.25057 5.11038 7.45242 2.537429 3.275040 0.841938
1.46462 5.48704 9.85755 3.718773 -1.063129 -0.726390
3.10182 7.78092 14.06570 4.669138 0.005953 1.167358
4.72250 10.71423 14.65692 -3.493032 -0.028571 -2.342748
5.83637 8.26904 12.69406 -3.250729 4.655543 -1.888709
3.28446 9.89002 11.90759 -1.499737 -2.137243 3.580758
2.90959 6.54962 16.79833 -0.189379 -1.660849 -3.797216
0.31352 6.41659 15.16573 -1.784107 -0.532713 4.499318
3.33992 15.05936 5.60905 3.106984 -1.121682 -2.327566
2.45042 14.64735 0.89886 -3.928219 -0.175671 1.282959
5.13793 0.54124 5.29145 -4.357314 -0.979212 1.282561
5.28044 15.28157 3.14984 -0.468052 3.818109 1.078607
2.75491 0.01228 3.15243 0.361346 -3.842014 0.303291
2.36018 12.28339 6.13350 2.007006 2.982682 2.745907
16.83990 13.64591 7.62859 1.028468 -3.306025 -1.852939
3.09608 13.45148 13.37593 2.175227 1.429463 1.654955
4.92260 16.28317 14.17455 -3.756046 1.297055 -1.779413
4.86230 14.87250 11.14407 0.966448 2.183813 1.765919
2.21424 16.42254 12.53832 1.366875 -2.315857 -2.526980
2.05737 11.95405 16.04269 2.207778 3.624894 0.394257
16.70646 14.03741 16.42635 1.596141 -3.919583 -1.231093
6.17254 16.63385 0.51944 1.165159 3.147416 1.987969
9.56208 2.59769 5.26519 -0.718473 2.918616 4.178405
7.90321 2.31394 1.09250 -5.066679 0.403731 -4.184045
10.90887 5.49855 5.57663 -3.857050 -1.002010 0.431038
11.54381 3.33399 3.09600 0.808501 3.592077 0.247974
8.43421 4.95497 3.12413 0.261186 0.130636 0.295811
8.18499 1.43690 7.69592 -3.174338 2.413572 0.048273
5.29602 2.54157 7.90989 -1.968290 -10.011282 2.914652
5.98505 16.76918 8.90864 2.373277 1.303201 2.527584
8.83047 2.87080 13.42956 4.040285 -0.034746 0.450659
7.17938 2.09374 10.55989 -1.170095 2.853231 -2.616339
10.41315 5.75084 13.71916 -2.973047 -0.759879 -1.086000
11.67264 3.31922 11.87497 -1.219373 3.759292 -0.890961
8.97329 4.70546 11.01741 -2.115968 -2.580240 2.881541
8.15728 0.52317 15.38291 0.560043 3.903425 0.868233
6.13720 4.84040 0.50617 2.488956 2.214793 1.327985
8.95496 7.96303 5.66897 3.779602 0.314784 1.396632
6.46258 7.75835 1.65100 -0.223854 1.191799 -3.378018
10.80188 10.47300 6.67053 -2.655299 1.648936 -2.152717
11.26606 9.37690 3.68770 1.123921 -1.115380 3.870977
8.47697 5.58770 7.82021 1.450005 13.919993 7.093275
5.79172 7.00508 7.72174 1.629621 -3.582631 0.067105
6.14055 4.99943 9.87231 4.255501 -0.059309 1.183481
9.69411 8.94881 14.21156 -0.929920 -1.389865 -2.567453
7.89375 7.70028 10.21456 -3.533811 -0.211033 -0.692606
10.89234 11.70103 12.64777 -2.826896 -0.298035 2.333796
10.59813 9.00954 11.05190 0.987992 3.900859 1.722417
7.91826 10.46167 11.85863 1.485237 -3.938948 -0.072802
8.63023 6.65470 16.33717 -2.956452 0.834171 -1.846876
5.69581 7.35738 15.60614 -2.104775 -3.061263 2.261629
6.71484 2.66779 5.42991 4.193127 -2.649193 -1.812963
5.95994 1.14778 3.00696 2.984117 -6.124758 -0.683799
8.21990 12.01961 7.51738 1.084304 3.289156 -0.756794
5.12405 13.11525 7.61186 1.577552 0.585788 -2.604398
9.08623 14.33446 13.26512 4.305053 1.370442 -1.153333
7.57163 14.23260 9.61523 -3.139579 1.689021 -1.731145
10.64514 0.24058 13.45931 -4.032990 0.174541 0.020892
10.75658 15.37120 10.79971 1.579619 1.734279 3.063853
7.79968 16.73095 11.66695 0.779514 -3.534512 -1.264356
9.76786 12.43398 15.46585 -2.007395 2.104131 -2.993164
14.91863 2.59196 5.48796 3.781086 0.319742 -0.256522
13.57486 3.43618 0.49446 -3.130070 -0.782783 1.858931
16.95224 5.10759 5.28646 -3.634691 0.000119 -0.965463
0.11209 2.79338 3.14405 -0.220311 3.907648 -0.063959
14.55264 4.95588 3.27708 -0.704787 -3.985076 -1.009744
14.96989 0.54060 8.06498 -0.798314 3.737468 -1.408105
13.04194 0.66075 10.66216 0.512976 -2.357915 -2.962099
14.62308 2.52421 13.27257 2.052142 1.696397 2.916131
13.77231 3.38995 9.23195 -2.142631 -1.825205 2.389659
14.33105 5.37074 14.80892 3.267117 0.848293 -1.180408
14.17325 5.35349 11.70582 -1.146036 -4.240277 1.357138
13.59355 0.74562 15.68648 1.462221 3.884158 0.032396
10.82726 2.62507 15.86407 0.699678 -3.210696 -1.185702
12.24265 6.00449 1.66554 4.160345 -0.891962 0.489393
16.88283 8.33975 5.74038 -4.006049 0.358563 -1.706160
14.02122 8.52565 2.48378 -3.214956 -2.557513 0.584590
16.58173 11.57664 5.45156 -3.691776 -1.010112 1.460678
16.25548 9.74221 3.09427 2.541545 1.867107 3.251109
13.95951 9.60358 5.33415 1.519789 -1.422939 -3.225049
10.73113 7.61555 8.16445 -0.461057 -3.531738 -3.672383
11.62508 5.77201 9.82054 3.126212 -2.660271 -0.004822
15.02667 8.54182 15.24408 4.065976 -1.133016 -1.509107
12.60511 9.01862 8.58945 -0.818990 0.853845 3.135767
16.92306 11.19986 15.34057 -3.816594 0.304767 -2.416383
0.84613 8.80253 13.65331 -2.195932 3.266355 -1.343410
15.20702 6.41710 0.51595 -2.691638 2.497566 -2.223685
14.83984 14.33917 5.32051 3.532150 -0.571456 0.608261
13.96533 15.20079 16.92687 -1.485912 -2.718635 1.237552
16.95466 0.05632 5.49098 -3.500744 0.027414 0.085501
0.48589 14.74447 3.40763 -0.407418 4.078105 -0.514908
15.00202 16.35396 2.83737 0.296421 -3.432461 1.020042
14.04306 11.93709 7.52445 0.566134 3.652349 0.100046
11.17289 13.54744 7.61969 0.721056 -3.937873 0.255230
11.95705 11.85764 10.15341 2.120238 -1.222349 -3.110869
16.20285 13.58187 13.33113 -1.789107 2.192356 2.812810
13.63010 14.61593 9.42036 -3.521731 -1.053230 1.201470
16.26834 16.78741 14.08231 -3.381187 0.451300 -0.978069
16.34752 15.65211 11.05647 1.870165 0.665454 3.594181
13.54039 15.32410 12.63685 2.471689 0.925818 -3.199354
14.17103 12.39173 15.48239 1.832077 3.634516 -0.028436
12.02886 14.28373 14.40046 -1.312014 -3.089593 1.991368
2.78239 4.86600 2.92302 -0.272271 -2.601011 0.302692
0.65513 12.32916 1.86326 0.540516 0.582301 -0.261109
5.25629 2.11579 15.97979 0.190147 -2.263663 -0.122539
6.02133 3.96206 7.16894 -3.159239 4.879888 -0.345086
0.61300 11.31202 11.92898 4.298434 0.203332 -0.963219
4.67046 13.55921 16.06117 0.097707 0.083070 0.228311
2.13522 15.34156 9.62332 -1.356688 5.162702 1.188303
8.75013 10.79385 4.58144 0.930542 -3.799503 0.625535
8.65500 2.41239 3.14408 -0.568007 -3.104958 -0.208404
7.56269 14.92996 6.49868 1.680509 -2.229680 0.465235
11.91337 0.96161 1.27422 1.606501 -0.118471 -0.560245
12.55182 6.83147 4.65804 -7.780702 4.817901 -2.655701
13.56332 7.36685 10.09741 0.425689 -1.253626 -0.631992
13.63806 9.58100 11.42953 -3.715950 1.312310 0.743030
2.01855 3.93386 15.49070 -0.748944 1.227509 0.246405
0.80605 8.56646 10.60959 0.941996 -0.247097 1.033369
8.30488 4.36580 7.22005 3.248069 -2.435752 -1.015974
6.30908 10.13494 16.65649 -2.792832 -3.171865 -1.204855
8.18215 16.18275 2.73137 -0.209543 -1.238420 -3.329837
7.96843 16.99532 4.91025 -1.328776 2.208326 1.638183
4.06162 7.05356 9.70016 -1.991715 -0.015698 -0.265334
1.30819 3.16915 11.79958 2.147292 -1.171312 -0.548763
7.41860 6.80079 13.34975 1.816142 0.713402 1.360646
4.87013 9.23910 5.07867 -1.590530 -0.116863 1.122628
2.03294 9.36906 1.27615 -1.710668 -1.584621 0.461075
15.50713 6.31138 7.96846 0.162590 -0.519784 0.564636
1.59233 7.89372 7.66976 -0.887385 -1.238418 -0.295160
1.01762 10.76812 8.69492 -0.421816 0.810270 -0.646363
2.84739 13.68689 9.03031 3.007110 -6.587228 -2.906804
7.43331 10.75459 2.64647 -1.759287 -1.187198 -2.786602
7.04522 11.97049 0.18959 2.311071 4.942172 1.853517
9.76875 12.84089 4.73629 4.310688 5.848665 0.730597
8.09435 15.12879 16.16775 1.384142 -0.953507 0.576837
15.14122 13.10797 2.18671 0.828216 0.744990 -1.159674
5.32738 9.80769 9.85250 -0.210001 1.043077 0.621950
7.01236 12.79042 13.82073 -0.767585 -2.200229 -0.220102
12.11768 14.73172 2.60734 -0.583302 2.225358 0.757276
11.72546 1.30713 7.69576 0.751515 0.117373 -1.263922
0.10011 4.74731 13.15878 -3.050316 1.574467 1.655592
14.18084 6.67676 4.84350 12.671245 -0.818123 1.400226
15.30287 10.50476 12.58163 -0.334251 0.887995 4.708583
12.78631 8.35515 16.47406 0.888544 0.634563 0.004099
11.62574 12.89971 0.35462 0.230601 0.141312 0.514910
3.26581 5.44213 2.15067 0.627310 0.163438 -0.681582
1.70841 12.45404 2.10918 1.518603 -0.643392 -0.259065
4.61899 2.40403 16.84101 0.086157 -0.218274 -0.178163
2.21917 5.58679 3.49660 -0.476205 0.269526 0.690319
0.27908 11.64989 1.10482 0.246115 -1.133816 -1.254876
5.57024 3.01382 15.46016 0.165330 0.322212 -0.253221
6.09340 8.98307 4.65474 0.698584 0.254150 -0.719293
2.26712 10.10696 0.18415 -0.253457 0.821230 -0.065998
15.02032 7.47748 8.52423 0.623265 -0.125154 -1.000379
2.44234 8.88243 7.40828 0.889765 -0.094422 0.060046
2.03659 10.47683 9.57263 0.050590 1.022295 -0.727787
3.98992 12.96003 9.12767 0.697991 -1.431053 -0.672566
6.92403 12.01077 2.87293 -0.364782 -0.553580 0.017874
7.27764 12.54914 1.33993 1.164829 2.644286 0.584379
8.51325 13.23363 4.53366 -0.349933 -0.026591 0.334356
6.98134 15.68775 15.68416 -0.364406 -0.765396 -0.430628
14.44348 12.31335 2.94954 -1.377257 -0.228760 0.794524
5.89209 10.04218 8.65261 0.848289 -0.147375 0.093961
6.86684 13.92631 13.15283 0.288733 0.846541 0.318974
11.94911 13.48880 3.04774 0.636519 -0.480486 -0.024777
10.64963 1.02523 8.42898 -0.025001 -0.124926 0.919485
0.32606 5.84676 12.42997 -0.543388 0.388301 -0.226933
13.54962 5.51779 5.12917 3.619481 -2.186664 1.863279
16.00719 10.26239 11.51226 0.756211 -0.679411 -0.255125
11.50214 8.09564 16.35693 -1.093030 -0.720796 0.572932
11.74183 11.56573 0.27220 0.380663 -0.319645 -0.745346
6.96177 4.06076 6.71983 -1.753563 0.398738 -0.741569
6.03563 3.80107 8.24511 0.973631 2.193992 0.710576
5.55133 3.11437 6.64853 -0.052524 2.037435 -2.314639
16.99294 11.46741 12.73705 -0.576198 1.108724 1.553058
1.39507 12.07325 11.96931 0.439157 0.283994 -0.106517
0.07296 11.42738 11.01756 -0.299858 0.424063 -0.886161
5.74099 13.51659 15.74961 -1.137338 0.292261 0.065964
4.29786 14.60350 16.03727 -0.014599 -0.365893 -0.162095
4.61182 13.20688 0.10354 -0.075719 0.085848 -0.088924
1.47850 14.59774 9.19218 -2.440976 1.229116 0.502590
2.52054 16.01718 8.83928 -0.061898 0.120467 0.119544
2.98532 14.90536 10.16384 0.007581 1.840943 1.801382
7.85469 10.28089 4.28332 -0.293374 -1.209201 1.201450
8.47777 11.46339 5.33627 -1.289124 -0.267635 1.411018
9.16771 11.39352 3.75215 -0.400212 -1.682136 -0.052241
9.56728 2.38887 3.75510 -0.084344 -0.863130 -0.983581
8.81702 1.84603 2.21226 0.695684 0.133290 0.735538
8.43122 3.46442 3.00339 0.671829 0.063996 -0.066457
6.93164 15.50371 7.13274 -1.502400 0.706922 1.492509
7.35073 14.06765 5.84586 -0.453070 -0.547594 0.115934
6.95666 15.45500 5.74040 -0.249580 0.265500 -0.336694
12.62276 1.13073 2.11734 -0.369799 -0.076260 -0.405239
10.93893 1.30530 1.51509 -1.095430 0.357825 0.424407
11.90036 16.89783 1.02165 -0.100351 -0.141015 -0.124860
13.02965 6.07383 3.97304 -3.563364 -0.012230 -1.931853
12.89625 6.76165 5.71561 -3.235454 0.648791 1.313332
11.46087 6.69048 4.67828 -0.845441 -0.550677 0.139250
14.07864 8.27760 9.96278 0.884370 0.457732 -0.672585
12.91849 7.42907 10.97400 -0.445607 -0.437767 -0.395552
14.24240 6.55611 10.21350 0.739721 -0.791348 0.337377
13.40725 10.09674 12.41053 -0.982448 -0.566455 -1.415499
13.81199 8.56352 11.62725 0.254628 -0.635881 0.987273
14.50994 9.99517 10.99597 -0.256474 0.273068 -1.780743
2.24784 4.21551 14.45812 -0.484715 -0.295881 0.362604
2.89208 3.58764 16.01731 0.193420 -0.101489 0.067581
1.26160 3.17803 15.51029 -0.949021 -0.244493 -0.178506
1.36619 7.62512 10.54037 -0.357151 -0.109467 0.297103
16.73882 8.35696 10.68691 -0.239285 -0.143761 0.026024
1.01756 9.07311 9.65982 -0.415316 -0.708373 0.510482
7.86174 5.13409 6.49715 -0.227472 -1.768816 -3.066655
7.69940 4.25572 8.14994 -0.128737 -2.605817 0.705524
9.44087 4.54614 7.39500 1.336074 -3.062306 -1.443267
5.65114 11.03933 16.40484 0.106280 -2.425145 -0.390615
7.35599 10.34323 16.44297 0.197548 -1.626181 -0.627839
5.95584 9.30627 16.05571 -0.230219 -0.600722 -0.488872
8.72719 15.97300 1.80718 -0.066327 -0.266157 -0.436419
8.67249 0.01020 3.20528 0.302154 -0.033270 -0.854248
8.22923 15.31214 3.37098 0.467846 -0.483897 -0.178128
9.01693 16.91889 4.70415 0.690311 -0.299390 0.620529
7.41176 16.14663 4.49708 0.132497 0.613464 0.688917
7.81596 0.05669 5.97342 0.094391 0.239492 0.539772
4.82796 6.32075 9.81795 0.163828 -0.520137 0.431724
4.45900 7.89086 9.13103 -0.326491 -0.079806 0.184200
3.67253 7.34644 10.68298 0.102759 0.174608 -0.019838
1.42497 2.08967 11.66912 0.345134 0.154236 -0.164804
1.61441 3.36210 12.84623 0.158408 -0.372401 -0.754214
0.27958 3.44860 11.61937 0.084688 -0.558339 -0.595727
6.56462 6.90032 14.04308 0.689388 0.012784 -0.574191
7.44444 7.53002 12.52224 0.762871 -0.661223 0.687432
7.42474 5.85552 12.89596 0.144400 -1.486301 -0.398117
-----------------------------------------------------------------------------------
total drift: 0.038358 0.035636 -0.056475
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.2583690204 eV
energy without entropy= -1803.2161678622 energy(sigma->0) = -1803.24430197
d Force = 0.5780515E-01[ 0.577E-01, 0.579E-01] d Energy = 0.5779412E-01 0.110E-04
d Force =-0.1180830E-01[-0.120E-01,-0.116E-01] d Ewald =-0.1180843E-01 0.131E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.51E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 171 -------------------------------------------
--------------------------------------------
Iteration 171( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 171( 2) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 171( 3) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.8248015 -507.1876708 -543.5908123 -5.3657674 -4.2304506 37.2042310
in kB -173.7593767 -165.3988578 -177.2702781 -1.7498292 -1.3795913 12.1326634
external PRESSURE = -172.1428375 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.81 kB
total pressure = -168.33 kB
Total+kin. -169.885 -161.352 -173.765 -2.201 -1.032 12.233
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12500 1.33763 16.78584 0.170585 -0.621907 0.022239
4.13536 1.63294 6.54946 -2.123781 -0.868624 -1.368416
1.37692 3.74617 1.97383 -1.166095 -0.290654 -0.687461
4.15743 4.05806 4.13473 0.927684 0.475157 1.290910
1.77542 1.76816 8.61937 -0.032733 0.941316 0.073751
4.08740 1.03123 14.66403 -0.929546 -0.749568 -1.336361
2.40389 4.12784 10.64635 0.786948 0.970908 -1.658295
4.57545 3.98505 13.03092 0.304073 -0.057970 -0.408119
1.39701 5.47921 16.38872 -1.166918 1.077822 0.679335
4.99724 5.44392 6.84198 -2.524483 1.488372 -1.096417
0.97843 10.59907 2.66094 -0.645131 -0.118839 2.261832
3.99562 10.73466 3.83880 -1.174155 1.010429 -1.815473
2.63233 6.34975 8.69382 0.754000 -2.429256 -0.127406
3.99931 6.59773 15.27462 -0.771790 0.304673 0.495711
1.39630 9.61765 12.04311 1.199163 -0.651839 1.751703
4.21343 9.19196 13.34143 -0.238398 0.339818 -0.667415
1.24130 13.26295 0.27315 -0.181399 1.180152 -0.986758
4.01102 13.25830 5.88158 -1.386182 -0.484735 -0.209680
1.52487 15.85444 2.12451 -0.304045 0.218369 -0.099047
4.09977 16.17295 4.30032 -0.309837 0.068903 -0.392115
1.48934 12.63324 7.77327 -0.660405 -0.277199 -3.233458
3.63404 12.44825 15.00146 -1.583791 -0.851414 -1.406566
1.20650 16.34057 10.87238 -2.786032 2.492706 2.552629
3.83237 15.29804 12.83506 -0.648930 -0.129197 0.248071
6.87571 1.21292 16.74773 0.871227 -0.861745 0.183827
8.16573 2.78475 6.40472 1.763782 -4.853673 -1.446546
7.01203 3.81076 2.00290 -0.628524 0.320414 -1.008961
10.05625 4.15640 4.24641 0.593194 -0.108661 -0.399024
6.64729 1.48675 8.77584 0.956275 -1.137801 1.280347
9.64164 1.56135 14.56442 0.071811 0.106044 -0.379343
7.18954 3.98536 11.03474 0.118584 -0.634475 0.462011
9.97938 4.17265 12.52823 0.293217 0.347646 0.191784
6.73065 6.66287 0.02260 0.720374 -0.262335 0.601584
9.77636 6.67605 6.79538 1.787638 2.816661 -0.214169
6.05740 9.64917 1.45762 -2.170298 -1.549356 0.353133
10.02122 9.58417 5.21028 1.020233 -0.449967 0.498133
7.09504 6.38588 8.92935 -1.845191 1.521308 1.335910
8.98710 7.03036 14.35757 2.037697 -0.059824 0.732499
6.78120 9.00686 11.19242 2.143877 0.120899 0.622672
9.74135 9.99895 12.45355 0.130027 -0.291195 -0.544819
8.04858 13.04871 15.66975 2.404456 1.009577 -0.815576
10.01601 12.21659 6.76781 0.440122 -0.233888 2.810692
6.37748 16.55785 2.34528 -1.549307 0.395846 -1.313587
7.28150 1.58667 4.11723 -1.961582 -0.043435 0.038449
7.09423 13.61157 7.76591 0.347671 -1.813599 1.830960
10.46590 13.17307 13.93757 0.105430 -0.229454 0.263531
6.57956 15.69610 10.38905 0.727539 -0.894092 -0.473053
9.59277 15.91924 12.30744 0.430363 -0.346981 0.013241
12.48509 1.94919 16.78088 0.838433 1.006977 -1.360763
16.02627 1.43740 6.61618 0.293811 -0.096157 0.296925
12.97142 4.36915 2.17096 -0.667543 -0.466478 -1.626839
15.86333 3.83947 4.27420 1.271950 -0.262808 0.301890
13.43954 1.47078 8.94928 1.368338 0.179517 2.358481
15.24566 1.38144 14.75930 -0.701482 -0.532425 0.056304
12.79674 4.42530 10.67395 -0.653733 0.431448 -0.263908
14.98580 4.45681 13.25806 -2.359686 0.696218 0.226491
13.59157 7.26248 1.11631 0.649185 -0.901523 1.186157
15.95691 6.65110 5.90838 4.201448 0.588681 0.217169
12.95673 8.58002 4.06048 0.074252 4.124334 -2.353454
15.87632 9.80128 4.92891 0.595001 -0.317014 -0.975997
12.46759 7.05613 8.59721 -3.994704 2.334986 2.454807
15.51216 6.68338 15.65168 -0.396643 -0.347536 0.202106
12.18837 9.87578 10.26939 -2.327042 0.334244 -2.883576
16.31518 9.70880 14.26936 2.191675 -1.313230 2.291346
13.00962 13.74181 15.99073 1.296890 0.149554 -1.216219
15.55951 12.86939 6.47600 0.205961 0.642369 -0.046106
14.10220 14.92456 1.84064 0.252378 0.843830 -0.597842
16.05298 15.64001 4.31774 0.032591 -0.270414 -1.111612
12.71190 12.95858 8.67451 -0.685504 0.018147 0.375863
15.95963 12.85800 15.13169 0.259259 -0.363106 0.258169
12.74359 15.72352 10.85397 0.373102 0.542362 0.253180
15.55664 15.38931 12.82203 0.337642 -0.060318 -1.017242
0.33779 16.97289 1.02612 3.879945 0.429425 -0.158771
3.19633 3.00218 5.51223 3.778732 -1.128021 -0.588937
2.25945 2.50812 0.79534 -4.032087 -0.398110 0.841557
4.97359 5.57519 4.98619 -1.473719 -2.667382 1.945382
5.56052 2.98579 3.19676 -1.207032 7.031543 -0.478156
2.81809 0.57756 7.54352 0.206583 4.132440 0.333609
0.40393 2.59540 7.47788 0.052298 -3.879956 0.551324
0.91719 1.10076 10.22090 2.067410 -2.477440 -2.764395
3.98549 2.09292 12.97971 1.318521 1.949532 3.154132
3.04195 3.05441 9.23715 -3.835262 -0.946485 1.388782
4.06624 4.69161 14.77859 3.053172 3.321446 -3.335974
6.49294 4.10833 12.84377 -2.862611 -0.742138 -3.223855
3.80429 4.98183 11.62848 -0.735010 -3.933916 1.401611
2.19038 0.49661 15.28592 1.361445 2.511392 1.927208
16.54262 2.37240 15.98951 0.193204 -3.989636 -0.826927
0.42398 4.96792 0.90939 3.871740 -1.197475 -0.689214
4.81841 12.47249 4.30552 -3.005804 -1.139072 2.262661
4.24657 10.17464 1.99117 3.653679 0.762637 2.686970
2.09219 10.81475 4.20681 1.895642 -0.924340 -3.815560
3.25057 5.11042 7.45241 2.537708 3.274975 0.841817
1.46465 5.48705 9.85757 3.718234 -1.063304 -0.726353
3.10188 7.78094 14.06568 4.669140 0.006157 1.167451
4.72251 10.71428 14.65696 -3.493354 -0.027987 -2.342634
5.83631 8.26914 12.69398 -3.248470 4.653820 -1.887844
3.28446 9.89003 11.90760 -1.499655 -2.137855 3.581170
2.90958 6.54956 16.79825 -0.188941 -1.660059 -3.796214
0.31353 6.41659 15.16583 -1.783634 -0.532501 4.498509
3.33997 15.05941 5.60903 3.106344 -1.121609 -2.327775
2.45043 14.64728 0.89887 -3.929199 -0.175544 1.282742
5.13787 0.54132 5.29145 -4.357369 -0.978789 1.282850
5.28046 15.28162 3.14980 -0.467765 3.817459 1.078385
2.75494 0.01220 3.15234 0.360349 -3.841876 0.303386
2.36015 12.28341 6.13354 2.007159 2.982128 2.745315
16.83989 13.64585 7.62859 1.027560 -3.305830 -1.854041
3.09608 13.45152 13.37594 2.175232 1.429780 1.654702
4.92260 16.28324 14.17449 -3.756618 1.296513 -1.779436
4.86234 14.87251 11.14414 0.966274 2.183940 1.766017
2.21424 16.42251 12.53826 1.367245 -2.315636 -2.526065
2.05741 11.95406 16.04272 2.207038 3.624949 0.394740
16.70651 14.03736 16.42635 1.594748 -3.919753 -1.231192
6.17256 16.63392 0.51940 1.165111 3.146737 1.987957
9.56203 2.59770 5.26529 -0.717577 2.919008 4.174570
7.90318 2.31396 1.09241 -5.066444 0.404784 -4.182185
10.90883 5.49854 5.57658 -3.860355 -1.006684 0.431973
11.54380 3.33400 3.09599 0.806805 3.591392 0.248767
8.43422 4.95497 3.12417 0.261496 0.131233 0.296877
8.18500 1.43696 7.69600 -3.174248 2.413427 0.047481
5.29603 2.54145 7.90992 -1.964564 -10.007014 2.910591
5.98510 16.76930 8.90861 2.373119 1.302041 2.528673
8.83047 2.87083 13.42961 4.040418 -0.034975 0.450752
7.17936 2.09376 10.55989 -1.170539 2.853331 -2.616353
10.41315 5.75086 13.71915 -2.972834 -0.760260 -1.086337
11.67266 3.31925 11.87497 -1.219593 3.759320 -0.890606
8.97328 4.70541 11.01740 -2.116159 -2.579817 2.881679
8.15731 0.52323 15.38291 0.560399 3.902929 0.868148
6.13722 4.84039 0.50619 2.489290 2.213774 1.329410
8.95492 7.96299 5.66898 3.779558 0.314081 1.397715
6.46260 7.75838 1.65098 -0.224972 1.191261 -3.377701
10.80186 10.47302 6.67047 -2.654827 1.648706 -2.151297
11.26606 9.37689 3.68765 1.124377 -1.114285 3.871803
8.47689 5.58779 7.82029 1.444749 13.898381 7.082810
5.79171 7.00502 7.72176 1.629816 -3.581817 0.067528
6.14051 4.99945 9.87236 4.255976 -0.058805 1.183273
9.69410 8.94877 14.21159 -0.929965 -1.389229 -2.568723
7.89373 7.70030 10.21458 -3.533926 -0.211067 -0.692601
10.89237 11.70103 12.64779 -2.826529 -0.296965 2.334171
10.59812 9.00957 11.05188 0.987468 3.900963 1.722975
7.91826 10.46162 11.85857 1.485431 -3.938798 -0.072790
8.63026 6.65467 16.33711 -2.956875 0.833871 -1.847661
5.69580 7.35733 15.60612 -2.105212 -3.060858 2.261410
6.71491 2.66780 5.42994 4.191783 -2.649160 -1.814081
5.96002 1.14765 3.00690 2.983033 -6.120115 -0.682526
8.21995 12.01954 7.51733 1.084059 3.289115 -0.755910
5.12403 13.11526 7.61183 1.577414 0.585242 -2.603781
9.08626 14.33456 13.26512 4.305311 1.369382 -1.152759
7.57162 14.23257 9.61531 -3.139807 1.689381 -1.730907
10.64512 0.24061 13.45928 -4.033003 0.174276 0.021291
10.75660 15.37116 10.79981 1.579099 1.734074 3.063971
7.79967 16.73090 11.66694 0.779125 -3.534507 -1.264440
9.76780 12.43403 15.46579 -2.005032 2.104009 -2.993007
14.91872 2.59193 5.48794 3.780668 0.319406 -0.256698
13.57482 3.43612 0.49443 -3.130419 -0.783827 1.858699
16.95221 5.10755 5.28648 -3.630530 -0.004858 -0.965707
0.11218 2.79335 3.14413 -0.220636 3.907418 -0.064679
14.55264 4.95577 3.27705 -0.704759 -3.985440 -1.009085
14.96988 0.54057 8.06492 -0.797596 3.737410 -1.408514
13.04193 0.66072 10.66211 0.513147 -2.357956 -2.961780
14.62311 2.52423 13.27268 2.051762 1.695635 2.915721
13.77223 3.38998 9.23189 -2.141838 -1.824870 2.389850
14.33112 5.37073 14.80895 3.266609 0.847995 -1.180961
14.17327 5.35350 11.70582 -1.146009 -4.240263 1.357410
13.59348 0.74573 15.68648 1.461761 3.883133 0.032964
10.82729 2.62504 15.86412 0.700375 -3.210892 -1.185113
12.24265 6.00451 1.66558 4.160387 -0.893427 0.489236
16.88278 8.33970 5.74037 -4.004797 0.360686 -1.705983
14.02116 8.52573 2.48381 -3.213725 -2.556870 0.584013
16.58166 11.57671 5.45156 -3.691466 -1.010117 1.460300
16.25546 9.74223 3.09434 2.541729 1.867261 3.250658
13.95955 9.60351 5.33415 1.519907 -1.419513 -3.224356
10.73109 7.61551 8.16444 -0.460331 -3.531531 -3.672486
11.62510 5.77195 9.82054 3.125994 -2.659586 -0.004622
15.02674 8.54183 15.24408 4.065934 -1.132590 -1.509351
12.60510 9.01863 8.58945 -0.819023 0.853646 3.136058
16.92301 11.19988 15.34057 -3.816890 0.306001 -2.415750
0.84615 8.80254 13.65327 -2.195645 3.266300 -1.343266
15.20695 6.41713 0.51589 -2.690091 2.496841 -2.222828
14.83986 14.33913 5.32051 3.532018 -0.570331 0.606658
13.96531 15.20076 16.92698 -1.486403 -2.718969 1.238598
16.95463 0.05633 5.49098 -3.501297 0.026673 0.084618
0.48588 14.74455 3.40766 -0.408899 4.077942 -0.514741
15.00205 16.35387 2.83734 0.294045 -3.433481 1.018895
14.04301 11.93716 7.52447 0.566266 3.651875 0.099501
11.17289 13.54740 7.61966 0.720863 -3.937663 0.255416
11.95714 11.85767 10.15344 2.119493 -1.222916 -3.110671
16.20285 13.58193 13.33118 -1.789816 2.191792 2.813786
13.63002 14.61591 9.42033 -3.521454 -1.053311 1.201706
16.26827 16.78744 14.08224 -3.381222 0.450965 -0.977396
16.34750 15.65218 11.05647 1.870161 0.664966 3.594655
13.54040 15.32416 12.63678 2.471923 0.925222 -3.198485
14.17103 12.39176 15.48241 1.830341 3.636174 -0.027403
12.02882 14.28371 14.40047 -1.310579 -3.090004 1.993184
2.78244 4.86596 2.92305 -0.273319 -2.599297 0.301236
0.65525 12.32919 1.86326 0.540729 0.579126 -0.263353
5.25631 2.11574 15.97980 0.187753 -2.262180 -0.120220
6.02134 3.96224 7.16888 -3.165876 4.873337 -0.342018
0.61310 11.31204 11.92897 4.304677 0.203018 -0.968489
4.67041 13.55920 16.06108 0.099985 0.086635 0.231329
2.13519 15.34166 9.62335 -1.348425 5.155963 1.183192
8.75018 10.79375 4.58149 0.932854 -3.800404 0.619314
8.65503 2.41230 3.14401 -0.565416 -3.104973 -0.207717
7.56271 14.92990 6.49866 1.677551 -2.229674 0.459887
11.91342 0.96162 1.27420 1.611041 -0.120949 -0.558728
12.55164 6.83143 4.65798 -7.791309 4.807742 -2.647324
13.56333 7.36683 10.09746 0.418761 -1.256619 -0.631323
13.63802 9.58098 11.42950 -3.722536 1.317643 0.747377
2.01854 3.93384 15.49062 -0.749920 1.230456 0.247466
0.80601 8.56647 10.60963 0.942528 -0.250050 1.030961
8.30496 4.36577 7.22005 3.251715 -2.423368 -1.011530
6.30909 10.13485 16.65647 -2.795834 -3.166532 -1.203969
8.18214 16.18281 2.73134 -0.208858 -1.241163 -3.332167
7.96842 16.99522 4.91033 -1.331410 2.210431 1.634755
4.06165 7.05352 9.70022 -1.995191 -0.013639 -0.265773
1.30829 3.16919 11.79951 2.148608 -1.174131 -0.545323
7.41854 6.80073 13.34978 1.816924 0.720157 1.361733
4.87019 9.23911 5.07861 -1.592441 -0.116694 1.123685
2.03297 9.36902 1.27623 -1.710907 -1.582901 0.459746
15.50711 6.31135 7.96847 0.160688 -0.514912 0.566377
1.59233 7.89372 7.66975 -0.886652 -1.238423 -0.294960
1.01759 10.76811 8.69489 -0.417554 0.809912 -0.643467
2.84746 13.68686 9.03028 3.003687 -6.575608 -2.901662
7.43331 10.75461 2.64646 -1.759885 -1.182494 -2.783992
7.04523 11.97053 0.18957 2.308348 4.936648 1.850953
9.76877 12.84090 4.73632 4.310222 5.846455 0.730549
8.09433 15.12883 16.16776 1.384186 -0.953863 0.576403
15.14120 13.10797 2.18663 0.829820 0.746688 -1.162103
5.32733 9.80768 9.85252 -0.208711 1.042980 0.620200
7.01240 12.79039 13.82077 -0.766824 -2.201794 -0.219737
12.11766 14.73175 2.60731 -0.582935 2.224462 0.757051
11.72547 1.30718 7.69575 0.751062 0.117754 -1.264124
0.10009 4.74737 13.15881 -3.049824 1.574095 1.654007
14.18093 6.67674 4.84352 12.673660 -0.814027 1.406870
15.30293 10.50477 12.58166 -0.337018 0.888806 4.712217
12.78632 8.35511 16.47407 0.890753 0.635662 0.004040
11.62578 12.89974 0.35461 0.230491 0.139341 0.514621
3.26557 5.44231 2.15064 0.627633 0.162501 -0.680722
1.70867 12.45396 2.10903 1.516010 -0.643960 -0.259597
4.61899 2.40390 16.84119 0.088084 -0.218733 -0.181325
2.21908 5.58670 3.49656 -0.476026 0.269224 0.690757
0.27960 11.64956 1.10473 0.248086 -1.131330 -1.252704
5.57016 3.01379 15.46011 0.165150 0.322030 -0.252540
6.09334 8.98309 4.65455 0.700595 0.253641 -0.720110
2.26690 10.10715 0.18426 -0.253344 0.819957 -0.065249
15.02041 7.47773 8.52429 0.624776 -0.129684 -1.001824
2.44243 8.88237 7.40832 0.889577 -0.094296 0.060042
2.03693 10.47704 9.57257 0.046682 1.022171 -0.730223
3.99009 12.95971 9.12745 0.695877 -1.426799 -0.671331
6.92396 12.01100 2.87283 -0.363551 -0.557462 0.017492
7.27769 12.54940 1.33975 1.164809 2.643562 0.584845
8.51328 13.23359 4.53365 -0.350659 -0.026226 0.334201
6.98118 15.68744 15.68411 -0.364319 -0.764524 -0.430277
14.44361 12.31335 2.94938 -1.379097 -0.230942 0.796796
5.89207 10.04220 8.65257 0.847409 -0.147657 0.095597
6.86650 13.92611 13.15275 0.288789 0.847948 0.318424
11.94920 13.48881 3.04766 0.636050 -0.480392 -0.024118
10.64969 1.02490 8.42893 -0.024540 -0.125055 0.918979
0.32572 5.84685 12.42993 -0.543243 0.387710 -0.226446
13.55007 5.51755 5.12954 3.616391 -2.175856 1.861311
16.00726 10.26243 11.51249 0.758327 -0.680330 -0.259368
11.50230 8.09533 16.35683 -1.094580 -0.721338 0.572494
11.74209 11.56575 0.27202 0.380207 -0.318170 -0.744775
6.96147 4.06071 6.71951 -1.745936 0.400618 -0.742240
6.03537 3.80149 8.24513 0.972376 2.190949 0.707545
5.55135 3.11472 6.64809 -0.053680 2.037419 -2.308757
16.99349 11.46768 12.73706 -0.582766 1.109242 1.560687
1.39525 12.07324 11.96919 0.439340 0.282768 -0.107214
0.07292 11.42761 11.01773 -0.300874 0.423893 -0.887785
5.74107 13.51668 15.74962 -1.139844 0.292409 0.066170
4.29769 14.60359 16.03752 -0.013281 -0.369201 -0.162734
4.61183 13.20672 0.10347 -0.075613 0.086088 -0.090155
1.47832 14.59797 9.19220 -2.440498 1.225543 0.500652
2.52065 16.01742 8.83936 -0.062796 0.119051 0.120222
2.98536 14.90588 10.16433 0.007917 1.836007 1.797250
7.85466 10.28087 4.28364 -0.294950 -1.209964 1.198107
8.47769 11.46316 5.33611 -1.289948 -0.261095 1.417405
9.16774 11.39352 3.75224 -0.400818 -1.683286 -0.051955
9.56730 2.38868 3.75511 -0.085034 -0.864278 -0.983177
8.81710 1.84575 2.21225 0.694806 0.135930 0.736723
8.43167 3.46454 3.00372 0.668757 0.062129 -0.069839
6.93161 15.50363 7.13272 -1.502533 0.706908 1.492609
7.35073 14.06736 5.84595 -0.452627 -0.544511 0.117454
6.95656 15.45502 5.74027 -0.247013 0.262225 -0.333237
12.62296 1.13071 2.11735 -0.372406 -0.076678 -0.407250
10.93908 1.30549 1.51489 -1.098288 0.358288 0.426132
11.90037 16.89781 1.02159 -0.100893 -0.139737 -0.124437
13.02929 6.07360 3.97269 -3.560271 -0.004914 -1.920795
12.89572 6.76196 5.71590 -3.235512 0.649466 1.295922
11.46059 6.69041 4.67845 -0.836580 -0.547635 0.132180
14.07859 8.27740 9.96280 0.887356 0.463696 -0.672881
12.91831 7.42904 10.97393 -0.444616 -0.436879 -0.395855
14.24223 6.55606 10.21365 0.741776 -0.793454 0.337296
13.40692 10.09678 12.41058 -0.979574 -0.567680 -1.419228
13.81226 8.56376 11.62747 0.254572 -0.642927 0.987327
14.50969 9.99517 10.99587 -0.251137 0.276539 -1.781288
2.24771 4.21566 14.45809 -0.483664 -0.296047 0.361895
2.89197 3.58775 16.01739 0.195616 -0.102521 0.067585
1.26161 3.17807 15.51022 -0.950189 -0.245833 -0.178469
1.36627 7.62517 10.54001 -0.358166 -0.108660 0.299174
16.73876 8.35681 10.68680 -0.238354 -0.143530 0.026160
1.01761 9.07295 9.65981 -0.415655 -0.706004 0.509964
7.86146 5.13387 6.49652 -0.220803 -1.770575 -3.055117
7.69924 4.25494 8.15000 -0.121018 -2.597795 0.699269
9.44156 4.54577 7.39464 1.320840 -3.057139 -1.441779
5.65073 11.03913 16.40454 0.111717 -2.426799 -0.387760
7.35599 10.34304 16.44270 0.196452 -1.624693 -0.627048
5.95569 9.30604 16.05595 -0.229470 -0.600385 -0.489254
8.72725 15.97305 1.80716 -0.067202 -0.266424 -0.436372
8.67271 0.01009 3.20508 0.302896 -0.029721 -0.850533
8.22922 15.31218 3.37087 0.467905 -0.484762 -0.177171
9.01688 16.91881 4.70444 0.692849 -0.300113 0.618686
7.41159 16.14666 4.49709 0.133112 0.613034 0.688504
7.81584 0.05669 5.97342 0.093777 0.239412 0.542288
4.82794 6.32080 9.81801 0.166375 -0.522927 0.432042
4.45894 7.89065 9.13080 -0.326112 -0.078582 0.185354
3.67244 7.34634 10.68304 0.103615 0.175318 -0.021007
1.42495 2.08965 11.66927 0.345020 0.155136 -0.166320
1.61482 3.36182 12.84620 0.155883 -0.370270 -0.755317
0.27975 3.44869 11.61929 0.083361 -0.557798 -0.594726
6.56468 6.90035 14.04331 0.689223 0.013624 -0.576379
7.44489 7.52967 12.52197 0.760108 -0.660157 0.688713
7.42467 5.85560 12.89605 0.144195 -1.492800 -0.399839
-----------------------------------------------------------------------------------
total drift: 0.039210 0.035230 -0.054878
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.3164496085 eV
energy without entropy= -1803.2740804531 energy(sigma->0) = -1803.30232656
d Force = 0.5808932E-01[ 0.580E-01, 0.581E-01] d Energy = 0.5808059E-01 0.873E-05
d Force =-0.1158901E-01[-0.117E-01,-0.114E-01] d Ewald =-0.1158891E-01-0.981E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.51E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 172 -------------------------------------------
--------------------------------------------
Iteration 172( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 172( 2) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 172( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 172( 4) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.8870340 -507.2472885 -543.6545626 -5.3530009 -4.2352800 37.1899421
in kB -173.7796714 -165.4182997 -177.2910677 -1.7456659 -1.3811662 12.1280037
external PRESSURE = -172.1630129 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.82 kB
total pressure = -168.34 kB
Total+kin. -169.893 -161.355 -173.777 -2.200 -1.031 12.230
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12502 1.33757 16.78586 0.170530 -0.620506 0.021818
4.13532 1.63293 6.54947 -2.121131 -0.867244 -1.366754
1.37688 3.74614 1.97383 -1.165551 -0.290661 -0.686977
4.15741 4.05806 4.13470 0.928938 0.474842 1.291222
1.77542 1.76817 8.61942 -0.033129 0.940755 0.073877
4.08735 1.03122 14.66404 -0.929075 -0.749613 -1.335891
2.40389 4.12779 10.64634 0.787455 0.971521 -1.659127
4.57539 3.98507 13.03087 0.304645 -0.057842 -0.407490
1.39702 5.47920 16.38876 -1.167599 1.077485 0.677866
4.99726 5.44390 6.84194 -2.525573 1.490685 -1.097020
0.97842 10.59909 2.66094 -0.644646 -0.119512 2.263315
3.99564 10.73468 3.83881 -1.174253 1.010395 -1.815814
2.63235 6.34980 8.69382 0.753708 -2.430841 -0.127434
3.99932 6.59776 15.27461 -0.771878 0.303460 0.495226
1.39625 9.61762 12.04308 1.199984 -0.650935 1.752277
4.21344 9.19193 13.34146 -0.238698 0.339935 -0.668964
1.24127 13.26295 0.27314 -0.180643 1.180439 -0.987239
4.01105 13.25828 5.88155 -1.386442 -0.484714 -0.209269
1.52484 15.85443 2.12449 -0.302945 0.219098 -0.098901
4.09969 16.17293 4.30031 -0.309081 0.068896 -0.392124
1.48936 12.63324 7.77322 -0.660898 -0.276375 -3.232248
3.63409 12.44828 15.00146 -1.584536 -0.852158 -1.407884
1.20652 16.34057 10.87238 -2.787273 2.493451 2.552768
3.83231 15.29809 12.83509 -0.648494 -0.129235 0.247666
6.87566 1.21293 16.74774 0.871938 -0.861897 0.183554
8.16573 2.78472 6.40468 1.764372 -4.852426 -1.443992
7.01203 3.81074 2.00287 -0.626883 0.319676 -1.007915
10.05621 4.15640 4.24639 0.593310 -0.108522 -0.398719
6.64724 1.48673 8.77588 0.955357 -1.135791 1.278033
9.64160 1.56138 14.56442 0.071249 0.105363 -0.379186
7.18953 3.98537 11.03475 0.118592 -0.635019 0.461905
9.97942 4.17265 12.52822 0.293125 0.347886 0.191977
6.73066 6.66288 0.02260 0.720796 -0.262306 0.601992
9.77635 6.67610 6.79538 1.783848 2.814154 -0.213636
6.05738 9.64916 1.45765 -2.168191 -1.548145 0.352350
10.02121 9.58417 5.21034 1.020987 -0.449783 0.497546
7.09504 6.38589 8.92943 -1.843848 1.518940 1.333110
8.98705 7.03034 14.35761 2.038295 -0.060491 0.733221
6.78121 9.00685 11.19241 2.142881 0.121237 0.623309
9.74137 9.99891 12.45350 0.129437 -0.291746 -0.544682
8.04859 13.04870 15.66980 2.403025 1.010829 -0.814985
10.01601 12.21661 6.76791 0.439517 -0.234354 2.808259
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4.45889 7.89044 9.13057 -0.325746 -0.077345 0.186503
3.67236 7.34623 10.68310 0.104460 0.176044 -0.022170
1.42493 2.08963 11.66943 0.345630 0.157088 -0.168006
1.61523 3.36154 12.84616 0.152753 -0.368107 -0.757324
0.27993 3.44879 11.61922 0.083910 -0.557752 -0.593349
6.56475 6.90038 14.04353 0.689007 0.014479 -0.578588
7.44533 7.52933 12.52169 0.757366 -0.659044 0.690011
7.42460 5.85568 12.89614 0.144007 -1.499338 -0.401554
-----------------------------------------------------------------------------------
total drift: 0.039158 0.034326 -0.052499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.3748343344 eV
energy without entropy= -1803.3325840910 energy(sigma->0) = -1803.36075092
d Force = 0.5837334E-01[ 0.583E-01, 0.584E-01] d Energy = 0.5838473E-01-0.114E-04
d Force =-0.1137841E-01[-0.115E-01,-0.112E-01] d Ewald =-0.1137822E-01-0.193E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.51E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 173 -------------------------------------------
--------------------------------------------
Iteration 173( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 173( 2) number of electron 1312.0000264 magnetization
--------------------------------------------
Iteration 173( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 173( 4) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 173( 5) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -532.9552142 -507.2951988 -543.7300510 -5.3614859 -4.2544959 37.1536945
in kB -173.8019056 -165.4339237 -177.3156852 -1.7484330 -1.3874327 12.1161830
external PRESSURE = -172.1838382 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.83 kB
total pressure = -168.35 kB
Total+kin. -169.903 -161.354 -173.792 -2.205 -1.036 12.220
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12503 1.33750 16.78587 0.170088 -0.619299 0.021710
4.13528 1.63292 6.54948 -2.118622 -0.865600 -1.365218
1.37684 3.74611 1.97383 -1.164687 -0.290374 -0.686157
4.15739 4.05807 4.13467 0.930234 0.474875 1.291319
1.77542 1.76817 8.61947 -0.033483 0.940442 0.074113
4.08730 1.03121 14.66404 -0.928508 -0.749341 -1.335571
2.40390 4.12775 10.64633 0.788793 0.973586 -1.660703
4.57533 3.98508 13.03082 0.305163 -0.057361 -0.406951
1.39703 5.47919 16.38881 -1.167259 1.076479 0.677188
4.99728 5.44387 6.84190 -2.527003 1.493247 -1.097615
0.97840 10.59911 2.66094 -0.644443 -0.119161 2.264188
3.99566 10.73470 3.83881 -1.175228 1.009815 -1.815880
2.63238 6.34984 8.69383 0.753792 -2.432337 -0.127425
3.99933 6.59778 15.27461 -0.772525 0.302113 0.494605
1.39620 9.61759 12.04304 1.201355 -0.650604 1.752773
4.21345 9.19189 13.34149 -0.238687 0.340100 -0.670600
1.24125 13.26294 0.27312 -0.181327 1.180522 -0.987106
4.01108 13.25827 5.88152 -1.386820 -0.484951 -0.208803
1.52481 15.85443 2.12446 -0.302873 0.218523 -0.098303
4.09961 16.17291 4.30030 -0.308423 0.069185 -0.392600
1.48939 12.63324 7.77317 -0.659351 -0.275715 -3.230114
3.63413 12.44831 15.00146 -1.585568 -0.853462 -1.408799
1.20654 16.34057 10.87238 -2.787830 2.494225 2.550959
3.83225 15.29815 12.83511 -0.648071 -0.129692 0.247428
6.87561 1.21294 16.74776 0.873057 -0.862274 0.183288
8.16574 2.78468 6.40463 1.765192 -4.850932 -1.441761
7.01203 3.81071 2.00284 -0.625519 0.318570 -1.006807
10.05617 4.15640 4.24637 0.594120 -0.108373 -0.398240
6.64719 1.48672 8.77593 0.954255 -1.133374 1.275869
9.64157 1.56142 14.56441 0.071397 0.104962 -0.378280
7.18952 3.98538 11.03476 0.118400 -0.635192 0.461951
9.97946 4.17265 12.52821 0.292547 0.347927 0.192309
6.73066 6.66288 0.02261 0.719857 -0.263060 0.602099
9.77635 6.67614 6.79537 1.781511 2.811294 -0.211705
6.05736 9.64914 1.45769 -2.167745 -1.546843 0.351575
10.02119 9.58417 5.21039 1.021903 -0.449976 0.497667
7.09504 6.38590 8.92950 -1.842841 1.517039 1.330649
8.98700 7.03032 14.35764 2.039159 -0.060545 0.732416
6.78122 9.00684 11.19240 2.141733 0.122079 0.623856
9.74140 9.99887 12.45345 0.129058 -0.290668 -0.544751
8.04860 13.04870 15.66985 2.404273 1.011769 -0.816492
10.01601 12.21663 6.76801 0.438597 -0.234309 2.805944
6.37743 16.55785 2.34528 -1.546950 0.396356 -1.314060
7.28153 1.58671 4.11725 -1.960554 -0.047368 0.037162
7.09419 13.61144 7.76594 0.347964 -1.812460 1.829556
10.46597 13.17316 13.93746 0.104058 -0.230060 0.264723
6.57963 15.69618 10.38903 0.728353 -0.894691 -0.471463
9.59272 15.91917 12.30748 0.431515 -0.346431 0.013562
12.48509 1.94920 16.78081 0.839102 1.006918 -1.361312
16.02634 1.43736 6.61614 0.293601 -0.096194 0.297294
12.97136 4.36910 2.17090 -0.667223 -0.466660 -1.626164
15.86332 3.83946 4.27424 1.271878 -0.263523 0.300664
13.43959 1.47074 8.94922 1.367680 0.179446 2.358689
15.24565 1.38142 14.75922 -0.702047 -0.530988 0.056456
12.79672 4.42540 10.67394 -0.654762 0.430803 -0.264634
14.98576 4.45677 13.25807 -2.357408 0.695900 0.227760
13.59169 7.26252 1.11636 0.648537 -0.901770 1.186550
15.95698 6.65121 5.90844 4.202993 0.590856 0.221329
12.95675 8.58011 4.06060 0.070472 4.122190 -2.356129
15.87642 9.80119 4.92894 0.593126 -0.316138 -0.976774
12.46744 7.05623 8.59718 -3.991866 2.335264 2.456503
15.51220 6.68340 15.65162 -0.396423 -0.347736 0.202886
12.18836 9.87581 10.26935 -2.326509 0.332924 -2.883387
16.31528 9.70877 14.26931 2.190340 -1.312634 2.290030
13.00964 13.74179 15.99069 1.295894 0.149958 -1.215428
15.55952 12.86933 6.47598 0.206521 0.642582 -0.044564
14.10227 14.92454 1.84059 0.250285 0.844678 -0.597520
16.05303 15.63998 4.31783 0.032614 -0.270965 -1.112003
12.71182 12.95860 8.67458 -0.683725 0.018053 0.375229
15.95956 12.85796 15.13166 0.261076 -0.363348 0.258230
12.74363 15.72350 10.85396 0.372718 0.542128 0.253874
15.55665 15.38932 12.82205 0.337477 -0.058948 -1.018569
0.33782 16.97290 1.02619 3.879926 0.428539 -0.159141
3.19644 3.00228 5.51229 3.777808 -1.129173 -0.588512
2.25929 2.50809 0.79523 -4.031373 -0.399260 0.841303
4.97357 5.57500 4.98623 -1.474167 -2.666121 1.943274
5.56037 2.98594 3.19684 -1.206924 7.026607 -0.476873
2.81812 0.57762 7.54350 0.207066 4.132652 0.333078
0.40395 2.59524 7.47801 0.052296 -3.879191 0.550635
0.91713 1.10069 10.22087 2.067787 -2.475751 -2.764298
3.98551 2.09293 12.97977 1.317732 1.949586 3.153435
3.04190 3.05437 9.23721 -3.834898 -0.946315 1.387962
4.06627 4.69184 14.77856 3.051841 3.320598 -3.335172
6.49282 4.10832 12.84371 -2.862127 -0.742005 -3.223816
3.80419 4.98182 11.62857 -0.734263 -3.934085 1.400958
2.19044 0.49658 15.28587 1.361714 2.510894 1.927069
16.54278 2.37235 15.98943 0.192932 -3.990301 -0.826232
0.42408 4.96792 0.90941 3.870802 -1.197482 -0.688660
4.81836 12.47257 4.30563 -3.005564 -1.138763 2.262734
4.24650 10.17475 1.99129 3.653946 0.762401 2.686841
2.09223 10.81476 4.20672 1.895448 -0.924188 -3.814432
3.25055 5.11051 7.45239 2.537966 3.274516 0.841842
1.46471 5.48707 9.85762 3.718142 -1.064154 -0.726428
3.10199 7.78099 14.06565 4.669015 0.006466 1.167746
4.72251 10.71440 14.65703 -3.493752 -0.026905 -2.342422
5.83618 8.26935 12.69381 -3.243997 4.649451 -1.885426
3.28446 9.89005 11.90762 -1.499818 -2.138474 3.581062
2.90955 6.54944 16.79810 -0.188271 -1.658552 -3.794611
0.31355 6.41657 15.16603 -1.783943 -0.531572 4.497616
3.34008 15.05951 5.60899 3.105267 -1.121488 -2.328214
2.45046 14.64712 0.89890 -3.929933 -0.174308 1.282310
5.13775 0.54148 5.29145 -4.357081 -0.978341 1.283388
5.28049 15.28171 3.14972 -0.468220 3.816774 1.078561
2.75500 0.01204 3.15217 0.359227 -3.841179 0.304157
2.36010 12.28347 6.13360 2.007894 2.981774 2.743898
16.83985 13.64573 7.62857 1.026537 -3.305027 -1.855120
3.09608 13.45160 13.37595 2.175060 1.430240 1.654321
4.92260 16.28339 14.17438 -3.757711 1.295723 -1.779124
4.86240 14.87253 11.14428 0.965408 2.184331 1.765367
2.21423 16.42244 12.53815 1.367952 -2.315323 -2.524651
2.05747 11.95407 16.04278 2.206140 3.624769 0.394950
16.70662 14.03726 16.42634 1.593705 -3.918581 -1.231110
6.17259 16.63405 0.51932 1.164484 3.146150 1.988293
9.56192 2.59772 5.26549 -0.716771 2.917874 4.169267
7.90312 2.31401 1.09225 -5.065666 0.404956 -4.179520
10.90876 5.49852 5.57647 -3.859416 -1.005225 0.431616
11.54379 3.33404 3.09597 0.807174 3.590432 0.248419
8.43426 4.95497 3.12424 0.262038 0.129648 0.297223
8.18502 1.43708 7.69615 -3.174603 2.412826 0.046418
5.29604 2.54122 7.90999 -1.958105 -10.002522 2.905402
5.98519 16.76956 8.90857 2.372329 1.299543 2.529835
8.83046 2.87089 13.42970 4.040510 -0.035086 0.450145
7.17931 2.09381 10.55989 -1.171116 2.852883 -2.616764
10.41314 5.75089 13.71914 -2.972459 -0.760646 -1.086627
11.67271 3.31932 11.87496 -1.219803 3.759330 -0.890642
8.97324 4.70532 11.01737 -2.116070 -2.579072 2.881892
8.15739 0.52334 15.38292 0.560257 3.902324 0.867512
6.13726 4.84037 0.50624 2.488816 2.214315 1.328612
8.95483 7.96291 5.66901 3.780672 0.313782 1.398594
6.46262 7.75844 1.65095 -0.225050 1.190220 -3.377267
10.80182 10.47307 6.67035 -2.653828 1.647568 -2.149470
11.26604 9.37688 3.68756 1.124635 -1.113693 3.873172
8.47674 5.58797 7.82045 1.433693 13.854055 7.062423
5.79170 7.00489 7.72180 1.630826 -3.580291 0.068823
6.14043 4.99948 9.87246 4.257134 -0.058002 1.182624
9.69407 8.94869 14.21166 -0.930093 -1.389599 -2.568423
7.89370 7.70034 10.21461 -3.533433 -0.212355 -0.693352
10.89244 11.70104 12.64784 -2.826125 -0.296323 2.333692
10.59809 9.00965 11.05184 0.987085 3.900382 1.723049
7.91824 10.46152 11.85844 1.485600 -3.938655 -0.072605
8.63032 6.65462 16.33701 -2.957042 0.834591 -1.847621
5.69579 7.35724 15.60606 -2.105098 -3.060349 2.261913
6.71506 2.66780 5.42998 4.189749 -2.650195 -1.816120
5.96017 1.14740 3.00677 2.981237 -6.112396 -0.680238
8.22006 12.01941 7.51722 1.084040 3.289227 -0.754328
5.12400 13.11527 7.61178 1.578519 0.584754 -2.603886
9.08631 14.33476 13.26511 4.304441 1.368605 -1.153122
7.57160 14.23252 9.61548 -3.139985 1.690195 -1.731126
10.64507 0.24065 13.45921 -4.033030 0.173868 0.021170
10.75664 15.37106 10.80002 1.578801 1.734341 3.062907
7.79963 16.73081 11.66693 0.778579 -3.534063 -1.265048
9.76766 12.43414 15.46565 -2.002870 2.103287 -2.992276
14.91889 2.59186 5.48791 3.779835 0.319157 -0.256083
13.57474 3.43601 0.49437 -3.130129 -0.782856 1.858894
16.95217 5.10748 5.28653 -3.633540 -0.001341 -0.965664
0.11236 2.79329 3.14428 -0.221268 3.907447 -0.065801
14.55262 4.95557 3.27700 -0.704479 -3.984191 -1.007362
14.96987 0.54051 8.06480 -0.797437 3.737669 -1.408363
13.04190 0.66064 10.66203 0.513412 -2.357642 -2.962282
14.62317 2.52429 13.27291 2.051178 1.694857 2.914337
13.77206 3.39003 9.23176 -2.140680 -1.825376 2.389856
14.33127 5.37072 14.80902 3.265614 0.848442 -1.181428
14.17332 5.35352 11.70580 -1.146414 -4.240764 1.357698
13.59333 0.74594 15.68648 1.462692 3.881359 0.032595
10.82734 2.62497 15.86422 0.700386 -3.210160 -1.185244
12.24266 6.00455 1.66566 4.160795 -0.893723 0.488360
16.88269 8.33959 5.74037 -4.004086 0.360454 -1.705935
14.02103 8.52589 2.48388 -3.212160 -2.557571 0.583533
16.58151 11.57684 5.45155 -3.690570 -1.010834 1.460443
16.25541 9.74227 3.09446 2.541855 1.866901 3.250568
13.95961 9.60338 5.33415 1.520196 -1.420551 -3.224302
10.73101 7.61544 8.16443 -0.459597 -3.531263 -3.672288
11.62515 5.77182 9.82054 3.126040 -2.658961 -0.004492
15.02689 8.54186 15.24409 4.065629 -1.132831 -1.509281
12.60510 9.01865 8.58945 -0.819063 0.851966 3.135910
16.92290 11.19991 15.34058 -3.816014 0.306231 -2.415301
0.84618 8.80255 13.65321 -2.195603 3.265883 -1.342687
15.20681 6.41717 0.51576 -2.689249 2.496824 -2.221298
14.83991 14.33906 5.32051 3.531835 -0.569182 0.605919
13.96526 15.20068 16.92722 -1.484934 -2.717485 1.237315
16.95457 0.05636 5.49098 -3.501413 0.026420 0.084620
0.48587 14.74472 3.40773 -0.408949 4.076790 -0.514785
15.00212 16.35368 2.83728 0.293472 -3.432183 1.019137
14.04290 11.93729 7.52451 0.566084 3.651041 0.099498
11.17289 13.54731 7.61962 0.720298 -3.937406 0.256279
11.95732 11.85773 10.15351 2.118480 -1.223143 -3.111037
16.20285 13.58204 13.33128 -1.790100 2.191317 2.813123
13.62986 14.61588 9.42027 -3.521303 -1.053071 1.202008
16.26813 16.78750 14.08209 -3.380660 0.450558 -0.976526
16.34747 15.65234 11.05648 1.870095 0.664097 3.595603
13.54042 15.32429 12.63663 2.471521 0.924389 -3.197762
14.17102 12.39183 15.48245 1.829946 3.635441 -0.027663
12.02874 14.28367 14.40049 -1.309588 -3.089494 1.992516
2.78256 4.86588 2.92310 -0.275936 -2.596740 0.298420
0.65549 12.32924 1.86326 0.541543 0.573309 -0.268150
5.25635 2.11563 15.97981 0.182725 -2.259672 -0.115592
6.02135 3.96261 7.16875 -3.179612 4.859774 -0.337673
0.61329 11.31207 11.92896 4.316493 0.202456 -0.979245
4.67031 13.55918 16.06091 0.103995 0.094108 0.237377
2.13514 15.34186 9.62341 -1.338201 5.151973 1.185766
8.75027 10.79354 4.58160 0.934801 -3.806164 0.607321
8.65510 2.41214 3.14387 -0.561683 -3.103670 -0.206544
7.56275 14.92978 6.49863 1.670870 -2.229701 0.449817
11.91351 0.96164 1.27417 1.621060 -0.124475 -0.557311
12.55128 6.83137 4.65784 -7.749861 4.793857 -2.636094
13.56337 7.36677 10.09757 0.404587 -1.262316 -0.630631
13.63796 9.58093 11.42945 -3.733676 1.328269 0.756243
2.01852 3.93380 15.49048 -0.752202 1.236146 0.249475
0.80592 8.56648 10.60971 0.943146 -0.255648 1.026181
8.30511 4.36571 7.22005 3.258300 -2.396390 -1.002108
6.30910 10.13466 16.65644 -2.801641 -3.158974 -1.204494
8.18214 16.18293 2.73130 -0.209519 -1.246199 -3.336809
7.96841 16.99501 4.91051 -1.337357 2.215202 1.628200
4.06172 7.05343 9.70033 -2.002329 -0.009608 -0.266518
1.30850 3.16928 11.79938 2.151468 -1.179856 -0.538283
7.41843 6.80061 13.34984 1.818309 0.733486 1.364384
4.87031 9.23912 5.07851 -1.596533 -0.115691 1.125749
2.03304 9.36895 1.27639 -1.711412 -1.579279 0.456778
15.50706 6.31127 7.96850 0.157616 -0.506449 0.569177
1.59232 7.89371 7.66973 -0.885867 -1.238122 -0.294603
1.01754 10.76808 8.69483 -0.409594 0.809366 -0.637584
2.84760 13.68680 9.03021 3.009619 -6.572316 -2.893729
7.43332 10.75466 2.64646 -1.762659 -1.174319 -2.779569
7.04525 11.97060 0.18953 2.304243 4.927786 1.846212
9.76882 12.84093 4.73638 4.309941 5.844377 0.731746
8.09431 15.12890 16.16776 1.383731 -0.954521 0.575350
15.14115 13.10797 2.18646 0.834638 0.749437 -1.166589
5.32722 9.80765 9.85257 -0.206510 1.042855 0.616752
7.01249 12.79034 13.82084 -0.765949 -2.204716 -0.219398
12.11760 14.73179 2.60724 -0.581110 2.224480 0.756776
11.72547 1.30729 7.69572 0.749821 0.118118 -1.263588
0.10006 4.74747 13.15887 -3.047975 1.572531 1.650857
14.18110 6.67670 4.84356 12.629747 -0.822442 1.399642
15.30304 10.50478 12.58172 -0.343015 0.890569 4.718042
12.78635 8.35504 16.47410 0.893626 0.637673 0.004581
11.62588 12.89978 0.35458 0.230645 0.135710 0.514242
3.26511 5.44267 2.15056 0.628180 0.160539 -0.679136
1.70919 12.45379 2.10874 1.511483 -0.645249 -0.260602
4.61899 2.40363 16.84154 0.091806 -0.219643 -0.187621
2.21890 5.58653 3.49649 -0.475765 0.268154 0.691718
0.28065 11.64891 1.10454 0.251603 -1.126022 -1.248237
5.57000 3.01372 15.46001 0.164728 0.321623 -0.251235
6.09320 8.98312 4.65418 0.704619 0.252715 -0.721641
2.26645 10.10754 0.18448 -0.253335 0.817493 -0.063626
15.02059 7.47824 8.52439 0.627510 -0.137865 -1.005222
2.44260 8.88223 7.40842 0.889202 -0.094028 0.059962
2.03760 10.47745 9.57245 0.038918 1.022015 -0.735170
3.99045 12.95908 9.12700 0.684937 -1.421740 -0.672909
6.92383 12.01146 2.87261 -0.360123 -0.565039 0.015696
7.27778 12.54992 1.33939 1.164366 2.642774 0.585959
8.51335 13.23349 4.53362 -0.351681 -0.025952 0.334206
6.98088 15.68683 15.68400 -0.363821 -0.763128 -0.429750
14.44387 12.31333 2.94907 -1.382822 -0.235294 0.801336
5.89201 10.04225 8.65249 0.845599 -0.148188 0.098794
6.86582 13.92572 13.15257 0.288745 0.850583 0.317361
11.94938 13.48883 3.04750 0.635551 -0.481135 -0.023412
10.64981 1.02425 8.42885 -0.023594 -0.125308 0.918119
0.32504 5.84705 12.42985 -0.542873 0.386525 -0.225623
13.55100 5.51709 5.13030 3.607731 -2.159284 1.852896
16.00738 10.26251 11.51295 0.762396 -0.682398 -0.267629
11.50259 8.09472 16.35662 -1.098111 -0.722294 0.571998
11.74262 11.56578 0.27165 0.379342 -0.316388 -0.744131
6.96087 4.06060 6.71888 -1.730691 0.404587 -0.743734
6.03484 3.80233 8.24517 0.970097 2.184577 0.701063
5.55138 3.11542 6.64722 -0.055504 2.039395 -2.296508
16.99460 11.46822 12.73709 -0.595908 1.110457 1.576060
1.39559 12.07323 11.96895 0.439632 0.280425 -0.108568
0.07285 11.42806 11.01806 -0.302920 0.423631 -0.891047
5.74122 13.51686 15.74964 -1.145129 0.292809 0.066636
4.29736 14.60376 16.03803 -0.010537 -0.376236 -0.163911
4.61187 13.20640 0.10332 -0.075539 0.086816 -0.093048
1.47796 14.59844 9.19222 -2.433295 1.223915 0.500709
2.52086 16.01789 8.83951 -0.065790 0.113818 0.124351
2.98544 14.90692 10.16530 -0.001892 1.831951 1.783459
7.85460 10.28084 4.28428 -0.295660 -1.211701 1.193574
8.47752 11.46269 5.33579 -1.290749 -0.248448 1.430080
9.16781 11.39353 3.75240 -0.401556 -1.685003 -0.051509
9.56735 2.38829 3.75512 -0.085752 -0.866234 -0.982132
8.81727 1.84519 2.21221 0.693193 0.141026 0.738825
8.43256 3.46478 3.00440 0.662648 0.060200 -0.076522
6.93155 15.50346 7.13269 -1.502510 0.705697 1.491897
7.35072 14.06676 5.84613 -0.451938 -0.537511 0.121380
6.95638 15.45506 5.74001 -0.240846 0.255550 -0.325807
12.62336 1.13066 2.11737 -0.377464 -0.077458 -0.411700
10.93938 1.30588 1.51447 -1.103810 0.359381 0.429236
11.90037 16.89775 1.02148 -0.101514 -0.136819 -0.123421
13.02856 6.07313 3.97199 -3.553997 0.002432 -1.903274
12.89465 6.76256 5.71647 -3.226354 0.644081 1.281314
11.46004 6.69028 4.67877 -0.835707 -0.546742 0.132457
14.07850 8.27702 9.96282 0.893347 0.475328 -0.673340
12.91795 7.42899 10.97381 -0.442565 -0.435007 -0.396340
14.24189 6.55594 10.21394 0.745881 -0.797643 0.336915
13.40627 10.09687 12.41068 -0.974019 -0.569723 -1.426073
13.81280 8.56424 11.62792 0.254549 -0.656863 0.987263
14.50917 9.99518 10.99567 -0.240420 0.283359 -1.782563
2.24746 4.21595 14.45805 -0.481559 -0.296418 0.360521
2.89173 3.58797 16.01755 0.199857 -0.104466 0.067534
1.26164 3.17813 15.51009 -0.952394 -0.248367 -0.178412
1.36642 7.62525 10.53928 -0.360243 -0.106863 0.303358
16.73866 8.35652 10.68659 -0.236263 -0.142978 0.026352
1.01771 9.07263 9.65978 -0.416383 -0.701362 0.509007
7.86092 5.13343 6.49524 -0.207011 -1.774370 -3.031922
7.69890 4.25338 8.15013 -0.105984 -2.581530 0.686868
9.44296 4.54503 7.39391 1.291449 -3.046403 -1.439054
5.64990 11.03872 16.40396 0.123224 -2.430342 -0.382476
7.35599 10.34264 16.44216 0.193523 -1.622078 -0.625762
5.95540 9.30557 16.05643 -0.228408 -0.599600 -0.489158
8.72738 15.97315 1.80713 -0.069167 -0.266847 -0.435793
8.67315 0.00987 3.20469 0.304286 -0.022760 -0.843108
8.22921 15.31225 3.37066 0.467917 -0.486341 -0.175200
9.01679 16.91864 4.70501 0.697381 -0.301515 0.614918
7.41127 16.14672 4.49713 0.134479 0.612266 0.687763
7.81560 0.05669 5.97341 0.092465 0.239136 0.547185
4.82790 6.32092 9.81813 0.171383 -0.528431 0.432661
4.45883 7.89023 9.13033 -0.325353 -0.076035 0.187634
3.67227 7.34612 10.68316 0.105313 0.176794 -0.023276
1.42490 2.08961 11.66958 0.344653 0.156765 -0.169251
1.61565 3.36126 12.84612 0.151127 -0.365965 -0.757119
0.28011 3.44888 11.61914 0.079889 -0.556639 -0.593061
6.56482 6.90041 14.04375 0.688776 0.015330 -0.580879
7.44578 7.52898 12.52142 0.754636 -0.657897 0.691430
7.42453 5.85576 12.89623 0.143814 -1.505813 -0.403190
-----------------------------------------------------------------------------------
total drift: 0.039728 0.033135 -0.054044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.4334778181 eV
energy without entropy= -1803.3913351375 energy(sigma->0) = -1803.41943026
d Force = 0.5865657E-01[ 0.586E-01, 0.587E-01] d Energy = 0.5864348E-01 0.131E-04
d Force =-0.1117691E-01[-0.113E-01,-0.110E-01] d Ewald =-0.1117651E-01-0.404E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.51E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 174 -------------------------------------------
--------------------------------------------
Iteration 174( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 174( 2) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 174( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 174( 4) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.0282345 -507.3571803 -543.8155896 -5.3607804 -4.2690016 37.1057698
in kB -173.8257182 -165.4541365 -177.3435802 -1.7482029 -1.3921632 12.1005543
external PRESSURE = -172.2078116 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.85 kB
total pressure = -168.36 kB
Total+kin. -169.915 -161.357 -173.811 -2.208 -1.038 12.206
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12504 1.33744 16.78589 0.169500 -0.618590 0.021840
4.13523 1.63292 6.54949 -2.116208 -0.863928 -1.363712
1.37680 3.74609 1.97382 -1.163675 -0.290111 -0.685144
4.15737 4.05808 4.13463 0.931114 0.475626 1.291923
1.77542 1.76818 8.61952 -0.033758 0.940411 0.074052
4.08725 1.03120 14.66405 -0.927828 -0.749045 -1.335454
2.40390 4.12771 10.64632 0.789892 0.975275 -1.662031
4.57526 3.98510 13.03077 0.305802 -0.056822 -0.406592
1.39705 5.47918 16.38885 -1.166804 1.075915 0.676242
4.99730 5.44385 6.84186 -2.528733 1.496092 -1.098197
0.97839 10.59913 2.66095 -0.644441 -0.117826 2.264627
3.99568 10.73472 3.83882 -1.176599 1.009088 -1.815976
2.63240 6.34989 8.69384 0.753957 -2.433861 -0.127409
3.99935 6.59781 15.27460 -0.773285 0.300810 0.493695
1.39615 9.61756 12.04301 1.202851 -0.650021 1.753319
4.21346 9.19186 13.34152 -0.238472 0.340367 -0.672301
1.24122 13.26293 0.27310 -0.182765 1.180435 -0.986527
4.01111 13.25826 5.88149 -1.387309 -0.485184 -0.208389
1.52477 15.85443 2.12443 -0.303388 0.217120 -0.097407
4.09954 16.17288 4.30029 -0.308048 0.069641 -0.393169
1.48941 12.63324 7.77312 -0.659469 -0.274991 -3.228602
3.63418 12.44833 15.00146 -1.586862 -0.854975 -1.409480
1.20656 16.34057 10.87239 -2.788931 2.495338 2.550674
3.83219 15.29820 12.83514 -0.647513 -0.130445 0.247216
6.87555 1.21296 16.74777 0.873983 -0.862733 0.182829
8.16574 2.78465 6.40459 1.765495 -4.849173 -1.439500
7.01203 3.81068 2.00282 -0.623950 0.316593 -1.005574
10.05613 4.15640 4.24635 0.594857 -0.109085 -0.397320
6.64714 1.48671 8.77597 0.953291 -1.131029 1.273846
9.64154 1.56146 14.56440 0.071749 0.104686 -0.377234
7.18952 3.98538 11.03477 0.118140 -0.635259 0.461994
9.97950 4.17265 12.52820 0.291722 0.347949 0.192573
6.73066 6.66289 0.02261 0.718978 -0.263418 0.602101
9.77634 6.67619 6.79537 1.778201 2.807804 -0.210144
6.05733 9.64913 1.45772 -2.167507 -1.545408 0.350724
10.02117 9.58416 5.21045 1.022857 -0.450449 0.497984
7.09504 6.38591 8.92957 -1.841930 1.515404 1.328329
8.98696 7.03031 14.35767 2.040094 -0.060324 0.731177
6.78122 9.00683 11.19239 2.140507 0.123017 0.624308
9.74142 9.99883 12.45340 0.128735 -0.289044 -0.544924
8.04861 13.04869 15.66990 2.406362 1.012618 -0.818553
10.01600 12.21665 6.76812 0.437523 -0.234099 2.803493
6.37740 16.55785 2.34527 -1.544956 0.396648 -1.314261
7.28154 1.58673 4.11725 -1.959654 -0.049566 0.036530
7.09416 13.61137 7.76596 0.347837 -1.812031 1.829105
10.46600 13.17320 13.93741 0.105753 -0.229819 0.267111
6.57966 15.69622 10.38902 0.728557 -0.894943 -0.470256
9.59269 15.91914 12.30750 0.431794 -0.347038 0.015098
12.48509 1.94920 16.78078 0.838525 1.004888 -1.359910
16.02637 1.43734 6.61612 0.294128 -0.097046 0.296267
12.97132 4.36908 2.17087 -0.666618 -0.467933 -1.626152
15.86332 3.83945 4.27426 1.272690 -0.263099 0.301562
13.43961 1.47072 8.94919 1.367449 0.179495 2.358311
15.24565 1.38141 14.75918 -0.703279 -0.531098 0.057199
12.79672 4.42544 10.67394 -0.655448 0.430701 -0.264973
14.98574 4.45675 13.25808 -2.355718 0.695641 0.228057
13.59174 7.26255 1.11638 0.648333 -0.901496 1.186872
15.95702 6.65126 5.90847 4.199888 0.588840 0.216817
12.95677 8.58015 4.06067 0.072740 4.115715 -2.353269
15.87647 9.80114 4.92896 0.592485 -0.315501 -0.977844
12.46737 7.05627 8.59717 -3.990704 2.335686 2.458249
15.51222 6.68340 15.65159 -0.396033 -0.347675 0.202688
12.18835 9.87582 10.26932 -2.326287 0.331081 -2.882894
16.31533 9.70876 14.26929 2.190085 -1.310565 2.289475
13.00965 13.74177 15.99067 1.294893 0.150324 -1.211923
15.55953 12.86930 6.47596 0.206381 0.644311 -0.045955
14.10231 14.92452 1.84056 0.246158 0.843668 -0.596668
16.05305 15.63997 4.31787 0.029786 -0.271211 -1.115076
12.71178 12.95861 8.67462 -0.682475 0.017536 0.374503
15.95953 12.85795 15.13165 0.259137 -0.363074 0.260367
12.74365 15.72349 10.85395 0.372472 0.541863 0.255037
15.55665 15.38933 12.82207 0.337666 -0.059241 -1.018223
0.33783 16.97291 1.02623 3.880417 0.428908 -0.159889
3.19649 3.00233 5.51232 3.777375 -1.129937 -0.588403
2.25921 2.50808 0.79518 -4.031339 -0.399848 0.841050
4.97356 5.57491 4.98625 -1.474352 -2.665704 1.942184
5.56030 2.98602 3.19688 -1.204950 7.023022 -0.477824
2.81813 0.57765 7.54349 0.207323 4.132866 0.332719
0.40396 2.59516 7.47808 0.052243 -3.878681 0.550471
0.91710 1.10065 10.22086 2.067802 -2.474875 -2.764249
3.98552 2.09293 12.97981 1.317309 1.949531 3.153370
3.04188 3.05435 9.23724 -3.834821 -0.946444 1.387513
4.06628 4.69196 14.77854 3.051135 3.320321 -3.334677
6.49276 4.10832 12.84368 -2.861926 -0.742028 -3.223842
3.80414 4.98182 11.62861 -0.733993 -3.934320 1.400811
2.19047 0.49657 15.28585 1.361907 2.510849 1.927191
16.54287 2.37232 15.98939 0.193116 -3.990527 -0.825951
0.42414 4.96792 0.90942 3.870169 -1.197576 -0.688512
4.81833 12.47261 4.30569 -3.005168 -1.138316 2.262840
4.24647 10.17481 1.99135 3.654583 0.762326 2.686642
2.09225 10.81477 4.20668 1.895967 -0.924143 -3.813486
3.25054 5.11056 7.45239 2.538107 3.274009 0.841744
1.46474 5.48708 9.85764 3.717755 -1.064654 -0.726306
3.10204 7.78102 14.06564 4.669072 0.006464 1.168183
4.72252 10.71446 14.65707 -3.493966 -0.026345 -2.342173
5.83612 8.26946 12.69373 -3.241777 4.647154 -1.884023
3.28445 9.89006 11.90763 -1.500234 -2.138740 3.581073
2.90954 6.54938 16.79802 -0.188158 -1.658033 -3.794070
0.31355 6.41657 15.16613 -1.784582 -0.531367 4.497702
3.34013 15.05957 5.60897 3.105201 -1.121398 -2.328680
2.45047 14.64705 0.89892 -3.929678 -0.172993 1.282193
5.13768 0.54156 5.29145 -4.357377 -0.978341 1.283708
5.28051 15.28175 3.14968 -0.468771 3.816647 1.078793
2.75503 0.01196 3.15208 0.359335 -3.840697 0.304626
2.36008 12.28350 6.13363 2.008311 2.981665 2.742961
16.83983 13.64568 7.62856 1.026202 -3.304896 -1.855186
3.09609 13.45165 13.37596 2.175024 1.431074 1.654007
4.92260 16.28347 14.17433 -3.758619 1.295538 -1.778964
4.86243 14.87254 11.14435 0.965355 2.184808 1.765252
2.21423 16.42241 12.53809 1.368300 -2.315146 -2.523683
2.05750 11.95407 16.04280 2.206242 3.624507 0.394591
16.70667 14.03721 16.42634 1.594293 -3.917765 -1.231514
6.17261 16.63411 0.51928 1.164101 3.146310 1.988553
9.56186 2.59773 5.26559 -0.716111 2.918518 4.165665
7.90309 2.31404 1.09216 -5.065630 0.406125 -4.177435
10.90873 5.49851 5.57641 -3.860671 -1.007815 0.430838
11.54378 3.33406 3.09596 0.805349 3.590897 0.249231
8.43427 4.95497 3.12427 0.263062 0.131779 0.297730
8.18502 1.43714 7.69623 -3.174600 2.412595 0.045893
5.29605 2.54110 7.91003 -1.954298 -9.998757 2.901717
5.98523 16.76969 8.90854 2.372162 1.298456 2.530364
8.83046 2.87091 13.42974 4.040670 -0.035099 0.449739
7.17929 2.09383 10.55988 -1.171330 2.852606 -2.617175
10.41313 5.75090 13.71913 -2.972063 -0.760814 -1.086535
11.67273 3.31935 11.87495 -1.219697 3.759322 -0.890749
8.97323 4.70527 11.01735 -2.115848 -2.578840 2.882100
8.15743 0.52340 15.38292 0.560045 3.902050 0.867220
6.13729 4.84036 0.50626 2.489489 2.213974 1.329258
8.95479 7.96286 5.66903 3.781323 0.314079 1.398337
6.46263 7.75847 1.65094 -0.224194 1.189792 -3.377130
10.80180 10.47309 6.67028 -2.653330 1.646813 -2.148859
11.26603 9.37687 3.68752 1.124083 -1.114075 3.873271
8.47667 5.58806 7.82053 1.427694 13.831508 7.051937
5.79169 7.00482 7.72182 1.631514 -3.579843 0.069373
6.14039 4.99949 9.87251 4.257898 -0.057816 1.182221
9.69406 8.94865 14.21170 -0.930206 -1.390580 -2.567436
7.89368 7.70036 10.21463 -3.533105 -0.213325 -0.693797
10.89248 11.70104 12.64786 -2.826154 -0.296839 2.332566
10.59807 9.00969 11.05181 0.987283 3.899898 1.722737
7.91823 10.46147 11.85838 1.485779 -3.938865 -0.072393
8.63035 6.65459 16.33696 -2.956866 0.835220 -1.846980
5.69578 7.35719 15.60604 -2.104488 -3.060372 2.262913
6.71514 2.66780 5.43000 4.189093 -2.650728 -1.816699
5.96025 1.14727 3.00671 2.979869 -6.107995 -0.678832
8.22012 12.01934 7.51717 1.084394 3.289236 -0.753644
5.12399 13.11527 7.61175 1.579404 0.584630 -2.604376
9.08634 14.33485 13.26511 4.303478 1.369238 -1.154076
7.57159 14.23250 9.61557 -3.139849 1.690734 -1.731459
10.64505 0.24067 13.45917 -4.033290 0.173849 0.020736
10.75666 15.37101 10.80013 1.579044 1.734739 3.061722
7.79962 16.73076 11.66692 0.778320 -3.533896 -1.265763
9.76759 12.43419 15.46557 -2.003316 2.102637 -2.991547
14.91897 2.59183 5.48790 3.779397 0.319767 -0.255749
13.57470 3.43595 0.49434 -3.129474 -0.780623 1.859340
16.95215 5.10744 5.28655 -3.632075 -0.003111 -0.965619
0.11244 2.79326 3.14436 -0.221624 3.907594 -0.066595
14.55261 4.95546 3.27697 -0.704664 -3.983682 -1.007030
14.96986 0.54048 8.06475 -0.797615 3.737961 -1.407634
13.04189 0.66060 10.66198 0.513541 -2.357514 -2.962410
14.62320 2.52432 13.27303 2.051054 1.694765 2.913525
13.77198 3.39005 9.23170 -2.139921 -1.825755 2.389948
14.33134 5.37072 14.80906 3.265093 0.848905 -1.181324
14.17335 5.35353 11.70580 -1.146532 -4.241042 1.358092
13.59325 0.74605 15.68647 1.464047 3.881092 0.031535
10.82736 2.62493 15.86426 0.699878 -3.209227 -1.186159
12.24267 6.00456 1.66570 4.160241 -0.893152 0.487640
16.88264 8.33954 5.74037 -4.003855 0.360642 -1.705404
14.02097 8.52597 2.48392 -3.211623 -2.558225 0.582653
16.58143 11.57690 5.45155 -3.689989 -1.011643 1.461060
16.25539 9.74229 3.09453 2.541424 1.865820 3.251119
13.95964 9.60331 5.33415 1.519034 -1.419837 -3.223914
10.73097 7.61541 8.16443 -0.459045 -3.530529 -3.672354
11.62517 5.77175 9.82054 3.125912 -2.658558 -0.004240
15.02696 8.54187 15.24409 4.065299 -1.133597 -1.509117
12.60510 9.01866 8.58945 -0.818974 0.852584 3.135888
16.92284 11.19993 15.34058 -3.815015 0.305184 -2.415746
0.84619 8.80256 13.65318 -2.195811 3.265328 -1.342323
15.20675 6.41719 0.51570 -2.689035 2.496892 -2.220333
14.83993 14.33903 5.32051 3.532088 -0.569571 0.607222
13.96524 15.20064 16.92734 -1.483250 -2.716078 1.235042
16.95455 0.05637 5.49098 -3.500629 0.027053 0.085594
0.48586 14.74480 3.40777 -0.407297 4.076192 -0.514980
15.00216 16.35359 2.83725 0.295655 -3.430246 1.020311
14.04285 11.93736 7.52453 0.565671 3.650373 0.100242
11.17289 13.54727 7.61959 0.719800 -3.937537 0.257162
11.95742 11.85776 10.15354 2.118227 -1.222818 -3.111552
16.20285 13.58210 13.33134 -1.789842 2.191663 2.811561
13.62978 14.61586 9.42024 -3.521389 -1.053034 1.202251
16.26806 16.78753 14.08202 -3.380318 0.450738 -0.976435
16.34745 15.65242 11.05649 1.869846 0.663727 3.595995
13.54043 15.32436 12.63656 2.471075 0.924166 -3.198099
14.17102 12.39186 15.48247 1.831549 3.633862 -0.029222
12.02870 14.28365 14.40050 -1.310271 -3.088708 1.989652
2.78261 4.86583 2.92313 -0.277271 -2.595682 0.296879
0.65561 12.32927 1.86326 0.542650 0.570198 -0.270582
5.25636 2.11558 15.97982 0.180127 -2.258360 -0.113057
6.02136 3.96280 7.16869 -3.186316 4.852665 -0.334563
0.61338 11.31209 11.92896 4.322341 0.202570 -0.984367
4.67026 13.55916 16.06083 0.106285 0.097990 0.240610
2.13511 15.34196 9.62344 -1.333169 5.150708 1.186027
8.75032 10.79344 4.58165 0.937391 -3.807374 0.600873
8.65513 2.41205 3.14380 -0.559701 -3.103020 -0.205928
7.56278 14.92972 6.49861 1.667677 -2.229628 0.444768
11.91356 0.96164 1.27416 1.626158 -0.124953 -0.557477
12.55110 6.83134 4.65778 -7.747022 4.785494 -2.628729
13.56338 7.36674 10.09762 0.397569 -1.265349 -0.630150
13.63792 9.58091 11.42943 -3.740612 1.333953 0.760100
2.01851 3.93379 15.49041 -0.753456 1.238887 0.250604
0.80588 8.56648 10.60975 0.943316 -0.258528 1.023797
8.30519 4.36567 7.22005 3.262165 -2.383288 -0.997147
6.30911 10.13457 16.65642 -2.803855 -3.154677 -1.203567
8.18214 16.18300 2.73127 -0.210594 -1.248503 -3.339344
7.96840 16.99491 4.91060 -1.340220 2.217733 1.625052
4.06175 7.05339 9.70038 -2.005978 -0.007773 -0.266993
1.30860 3.16932 11.79931 2.152690 -1.182825 -0.534822
7.41838 6.80054 13.34987 1.819025 0.739917 1.366017
4.87037 9.23912 5.07846 -1.598176 -0.115062 1.126538
2.03308 9.36892 1.27647 -1.711386 -1.578079 0.455331
15.50703 6.31124 7.96851 0.155302 -0.502021 0.570087
1.59232 7.89371 7.66972 -0.885670 -1.238033 -0.294321
1.01751 10.76806 8.69481 -0.405983 0.808941 -0.634796
2.84767 13.68677 9.03018 3.012013 -6.569936 -2.889902
7.43332 10.75468 2.64645 -1.763074 -1.170727 -2.777568
7.04526 11.97063 0.18952 2.301195 4.922538 1.845159
9.76884 12.84094 4.73641 4.308980 5.841642 0.732800
8.09430 15.12894 16.16777 1.382734 -0.954790 0.575151
15.14113 13.10797 2.18638 0.838162 0.750854 -1.168688
5.32717 9.80763 9.85259 -0.205325 1.042628 0.615034
7.01253 12.79031 13.82087 -0.765655 -2.206234 -0.219018
12.11757 14.73181 2.60721 -0.580083 2.225666 0.756466
11.72547 1.30735 7.69571 0.749024 0.118399 -1.262874
0.10005 4.74752 13.15889 -3.047991 1.572093 1.649284
14.18118 6.67668 4.84358 12.621884 -0.821716 1.402403
15.30309 10.50479 12.58175 -0.345127 0.890921 4.722175
12.78637 8.35500 16.47411 0.894451 0.637883 0.005243
11.62592 12.89980 0.35457 0.230544 0.134697 0.513742
3.26487 5.44285 2.15053 0.628351 0.159366 -0.678197
1.70946 12.45370 2.10859 1.509697 -0.646120 -0.261195
4.61899 2.40350 16.84172 0.093713 -0.220101 -0.190770
2.21882 5.58645 3.49646 -0.475500 0.267313 0.692028
0.28117 11.64858 1.10445 0.253207 -1.123205 -1.245962
5.56993 3.01369 15.45997 0.164464 0.321329 -0.250530
6.09313 8.98314 4.65400 0.706542 0.252273 -0.722386
2.26622 10.10773 0.18459 -0.253354 0.816306 -0.062814
15.02069 7.47850 8.52445 0.628877 -0.142058 -1.006767
2.44269 8.88216 7.40846 0.888969 -0.093933 0.059882
2.03794 10.47766 9.57239 0.034968 1.021823 -0.737645
3.99063 12.95876 9.12678 0.680141 -1.419220 -0.673317
6.92376 12.01170 2.87251 -0.358315 -0.568659 0.015024
7.27783 12.55019 1.33921 1.164065 2.642168 0.586255
8.51339 13.23345 4.53360 -0.352544 -0.025731 0.334398
6.98073 15.68652 15.68395 -0.363818 -0.762488 -0.429531
14.44399 12.31332 2.94891 -1.384755 -0.237277 0.803434
5.89198 10.04228 8.65245 0.844689 -0.148507 0.100442
6.86548 13.92553 13.15248 0.288477 0.852050 0.316929
11.94947 13.48884 3.04742 0.635619 -0.481744 -0.023741
10.64986 1.02392 8.42880 -0.023200 -0.125382 0.917855
0.32469 5.84715 12.42981 -0.542719 0.385999 -0.225184
13.55147 5.51685 5.13068 3.604156 -2.149089 1.849843
16.00745 10.26255 11.51318 0.764461 -0.683570 -0.271801
11.50274 8.09440 16.35652 -1.100222 -0.722835 0.571900
11.74289 11.56579 0.27147 0.378892 -0.315907 -0.744198
6.96057 4.06055 6.71857 -1.722862 0.406482 -0.744559
6.03458 3.80275 8.24519 0.968832 2.181447 0.698051
5.55140 3.11577 6.64678 -0.056658 2.039532 -2.290579
16.99515 11.46849 12.73711 -0.602160 1.111005 1.583303
1.39576 12.07322 11.96883 0.439698 0.279068 -0.109315
0.07282 11.42829 11.01823 -0.303955 0.423517 -0.892545
5.74130 13.51695 15.74965 -1.147767 0.293093 0.066845
4.29720 14.60385 16.03828 -0.009183 -0.379662 -0.164424
4.61189 13.20625 0.10325 -0.075528 0.087177 -0.094391
1.47778 14.59868 9.19224 -2.430716 1.222345 0.500112
2.52096 16.01813 8.83959 -0.067045 0.111914 0.125746
2.98548 14.90745 10.16579 -0.005476 1.829337 1.777397
7.85457 10.28082 4.28461 -0.297340 -1.212583 1.190275
8.47744 11.46245 5.33563 -1.291508 -0.242017 1.436575
9.16785 11.39353 3.75249 -0.401791 -1.685618 -0.051658
9.56737 2.38810 3.75512 -0.086317 -0.867472 -0.981849
8.81735 1.84491 2.21220 0.692458 0.143615 0.740232
8.43301 3.46490 3.00474 0.659435 0.057990 -0.079880
6.93151 15.50337 7.13268 -1.502588 0.705148 1.491554
7.35072 14.06646 5.84622 -0.451611 -0.534155 0.123188
6.95628 15.45508 5.73988 -0.237750 0.252460 -0.322366
12.62356 1.13064 2.11738 -0.379970 -0.077837 -0.414274
10.93953 1.30607 1.51427 -1.106556 0.360072 0.430599
11.90037 16.89773 1.02142 -0.101624 -0.135187 -0.122748
13.02820 6.07290 3.97164 -3.550731 0.008390 -1.892889
12.89410 6.76287 5.71677 -3.224468 0.643534 1.267790
11.45976 6.69021 4.67894 -0.830544 -0.545051 0.128490
14.07846 8.27683 9.96283 0.896327 0.481316 -0.673713
12.91777 7.42896 10.97375 -0.441568 -0.434106 -0.396578
14.24173 6.55589 10.21409 0.747941 -0.799696 0.336729
13.40594 10.09691 12.41073 -0.971145 -0.570978 -1.430178
13.81307 8.56447 11.62815 0.254482 -0.663754 0.987142
14.50892 9.99518 10.99557 -0.235199 0.286733 -1.782950
2.24734 4.21610 14.45802 -0.480475 -0.296576 0.359847
2.89161 3.58809 16.01763 0.201949 -0.105380 0.067506
1.26165 3.17817 15.51002 -0.953454 -0.249627 -0.178380
1.36650 7.62530 10.53892 -0.361256 -0.106002 0.305424
16.73861 8.35638 10.68649 -0.235326 -0.142735 0.026428
1.01775 9.07247 9.65977 -0.416723 -0.699047 0.508408
7.86064 5.13320 6.49460 -0.200336 -1.775950 -3.020396
7.69873 4.25259 8.15020 -0.098321 -2.573289 0.680729
9.44366 4.54466 7.39355 1.276598 -3.041139 -1.437556
5.64949 11.03851 16.40366 0.128737 -2.431992 -0.379755
7.35599 10.34244 16.44189 0.192868 -1.620600 -0.625111
5.95525 9.30533 16.05667 -0.227645 -0.599095 -0.489366
8.72745 15.97320 1.80711 -0.070207 -0.267017 -0.435197
8.67337 0.00975 3.20449 0.304971 -0.019401 -0.839463
8.22921 15.31229 3.37055 0.467942 -0.487109 -0.174230
9.01675 16.91855 4.70530 0.699254 -0.302217 0.613032
7.41110 16.14675 4.49716 0.135054 0.611791 0.687293
7.81548 0.05669 5.97341 0.091758 0.239035 0.549744
4.82788 6.32098 9.81819 0.173923 -0.531248 0.432958
4.45877 7.89002 9.13010 -0.324912 -0.074663 0.188701
3.67218 7.34601 10.68322 0.106117 0.177558 -0.024284
1.42488 2.08958 11.66974 0.344603 0.157686 -0.170725
1.61606 3.36098 12.84608 0.148614 -0.363760 -0.758117
0.28029 3.44897 11.61906 0.078443 -0.556089 -0.592102
6.56489 6.90044 14.04397 0.688518 0.016166 -0.583170
7.44623 7.52863 12.52115 0.751935 -0.656717 0.692865
7.42446 5.85584 12.89632 0.143622 -1.512271 -0.404787
-----------------------------------------------------------------------------------
total drift: 0.039389 0.038505 -0.054205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.4924157049 eV
energy without entropy= -1803.4511195468 energy(sigma->0) = -1803.47865032
d Force = 0.5893895E-01[ 0.589E-01, 0.590E-01] d Energy = 0.5893789E-01 0.106E-05
d Force =-0.1098377E-01[-0.111E-01,-0.108E-01] d Ewald =-0.1098319E-01-0.578E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.52E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 175 -------------------------------------------
--------------------------------------------
Iteration 175( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 175( 2) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 175( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 175( 4) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.0773873 -507.4070271 -543.8745198 -5.3705994 -4.2804277 37.0953717
in kB -173.8417474 -165.4703920 -177.3627979 -1.7514050 -1.3958893 12.0971634
external PRESSURE = -172.2249791 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.86 kB
total pressure = -168.37 kB
Total+kin. -169.918 -161.356 -173.821 -2.215 -1.040 12.205
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12506 1.33737 16.78591 0.169086 -0.617826 0.021824
4.13519 1.63291 6.54950 -2.113658 -0.862357 -1.361766
1.37675 3.74606 1.97382 -1.162972 -0.290099 -0.684398
4.15736 4.05809 4.13460 0.933021 0.474895 1.291995
1.77542 1.76819 8.61957 -0.034236 0.940266 0.074025
4.08720 1.03119 14.66406 -0.927258 -0.748868 -1.335366
2.40391 4.12767 10.64631 0.790923 0.976992 -1.663413
4.57520 3.98511 13.03072 0.306255 -0.056298 -0.406226
1.39706 5.47917 16.38890 -1.166594 1.075299 0.674971
4.99732 5.44382 6.84182 -2.530074 1.498507 -1.098374
0.97838 10.59915 2.66095 -0.644443 -0.117031 2.265329
3.99570 10.73474 3.83882 -1.177643 1.008685 -1.816304
2.63243 6.34993 8.69385 0.753936 -2.435341 -0.127153
3.99936 6.59784 15.27460 -0.773574 0.299614 0.492876
1.39610 9.61753 12.04297 1.204175 -0.649591 1.753751
4.21347 9.19183 13.34155 -0.238514 0.340637 -0.673988
1.24119 13.26292 0.27308 -0.183456 1.180476 -0.986305
4.01114 13.25825 5.88146 -1.387874 -0.485297 -0.207922
1.52474 15.85443 2.12440 -0.303438 0.216206 -0.096678
4.09946 16.17286 4.30028 -0.307764 0.069977 -0.393551
1.48943 12.63324 7.77307 -0.659700 -0.274137 -3.226946
3.63423 12.44836 15.00146 -1.588098 -0.856285 -1.410384
1.20658 16.34057 10.87239 -2.789664 2.496011 2.550084
3.83213 15.29826 12.83517 -0.647165 -0.131030 0.246908
6.87550 1.21297 16.74779 0.875187 -0.862957 0.182720
8.16575 2.78461 6.40455 1.766901 -4.847990 -1.437269
7.01203 3.81065 2.00279 -0.622707 0.316456 -1.004595
10.05609 4.15640 4.24632 0.595636 -0.108477 -0.397052
6.64709 1.48669 8.77602 0.952177 -1.128498 1.271546
9.64151 1.56149 14.56440 0.071596 0.104289 -0.376729
7.18951 3.98539 11.03479 0.117914 -0.635495 0.462042
9.97953 4.17265 12.52819 0.291285 0.348193 0.192710
6.73067 6.66289 0.02261 0.718315 -0.264267 0.602178
9.77634 6.67624 6.79536 1.775984 2.804784 -0.208525
6.05731 9.64911 1.45775 -2.166231 -1.544100 0.349701
10.02116 9.58416 5.21050 1.023750 -0.450595 0.497440
7.09504 6.38593 8.92964 -1.840930 1.513387 1.325929
8.98691 7.03029 14.35770 2.040704 -0.060305 0.730940
6.78123 9.00682 11.19238 2.139177 0.123740 0.624940
9.74145 9.99879 12.45335 0.128254 -0.288327 -0.544615
8.04862 13.04869 15.66995 2.406843 1.013483 -0.819278
10.01600 12.21667 6.76822 0.436706 -0.234043 2.800708
6.37738 16.55785 2.34527 -1.543300 0.396859 -1.314273
7.28156 1.58675 4.11726 -1.958891 -0.051755 0.035952
7.09414 13.61130 7.76597 0.347746 -1.811347 1.828581
10.46603 13.17324 13.93735 0.106228 -0.229893 0.268650
6.57970 15.69626 10.38901 0.728704 -0.895148 -0.469261
9.59267 15.91911 12.30753 0.432163 -0.347210 0.015701
12.48509 1.94920 16.78075 0.838686 1.004042 -1.359319
16.02641 1.43732 6.61609 0.294163 -0.097731 0.296046
12.97129 4.36906 2.17084 -0.667075 -0.469054 -1.625574
15.86331 3.83945 4.27429 1.271942 -0.264405 0.301200
13.43964 1.47070 8.94916 1.366828 0.179433 2.357643
15.24565 1.38141 14.75914 -0.703894 -0.530710 0.057399
12.79671 4.42549 10.67393 -0.656008 0.430387 -0.265685
14.98572 4.45673 13.25809 -2.355382 0.695285 0.228381
13.59180 7.26257 1.11641 0.647796 -0.901207 1.186708
15.95705 6.65131 5.90850 4.202321 0.591319 0.221784
12.95678 8.58020 4.06073 0.070027 4.116691 -2.356043
15.87652 9.80109 4.92897 0.591941 -0.314507 -0.978849
12.46730 7.05632 8.59716 -3.988468 2.334835 2.457276
15.51224 6.68341 15.65155 -0.396189 -0.347353 0.202993
12.18834 9.87584 10.26930 -2.326821 0.330563 -2.882467
16.31538 9.70875 14.26926 2.189924 -1.310425 2.290039
13.00967 13.74176 15.99065 1.294356 0.150545 -1.209846
15.55954 12.86927 6.47595 0.206520 0.645618 -0.046551
14.10234 14.92451 1.84053 0.244023 0.843395 -0.596016
16.05307 15.63996 4.31791 0.028300 -0.271398 -1.116713
12.71174 12.95862 8.67466 -0.681250 0.017367 0.373944
15.95950 12.85793 15.13164 0.258711 -0.363044 0.261615
12.74367 15.72347 10.85394 0.372340 0.542115 0.255589
15.55666 15.38934 12.82208 0.337773 -0.059132 -1.018485
0.33785 16.97291 1.02627 3.880807 0.429049 -0.160437
3.19655 3.00238 5.51235 3.776987 -1.130530 -0.588245
2.25913 2.50806 0.79513 -4.030887 -0.400279 0.840947
4.97355 5.57482 4.98627 -1.474491 -2.665165 1.940792
5.56023 2.98610 3.19692 -1.206866 7.021901 -0.475711
2.81815 0.57767 7.54348 0.207854 4.132806 0.332411
0.40397 2.59508 7.47815 0.052397 -3.878484 0.550320
0.91706 1.10061 10.22085 2.067855 -2.474292 -2.763587
3.98553 2.09293 12.97984 1.316891 1.949384 3.153243
3.04185 3.05433 9.23727 -3.834694 -0.946578 1.387214
4.06629 4.69208 14.77853 3.050432 3.319832 -3.334173
6.49270 4.10832 12.84364 -2.861626 -0.742048 -3.223774
3.80408 4.98181 11.62866 -0.733670 -3.934584 1.400645
2.19050 0.49655 15.28583 1.362088 2.510702 1.927176
16.54295 2.37230 15.98935 0.193082 -3.990879 -0.825674
0.42420 4.96792 0.90943 3.869666 -1.197637 -0.688147
4.81830 12.47265 4.30575 -3.004860 -1.138047 2.262923
4.24644 10.17486 1.99141 3.654896 0.762293 2.686645
2.09227 10.81478 4.20663 1.896304 -0.924056 -3.812515
3.25054 5.11061 7.45238 2.538410 3.273601 0.841536
1.46477 5.48709 9.85766 3.717137 -1.065054 -0.726100
3.10210 7.78105 14.06562 4.669040 0.006516 1.168444
4.72252 10.71452 14.65711 -3.494173 -0.025826 -2.342093
5.83606 8.26956 12.69365 -3.239590 4.645056 -1.882825
3.28445 9.89007 11.90765 -1.500615 -2.139172 3.581385
2.90952 6.54932 16.79795 -0.188027 -1.657474 -3.793186
0.31356 6.41656 15.16624 -1.784822 -0.531248 4.496678
3.34019 15.05962 5.60895 3.104910 -1.121318 -2.328792
2.45049 14.64697 0.89893 -3.929737 -0.171918 1.282030
5.13762 0.54163 5.29145 -4.357342 -0.978099 1.283878
5.28053 15.28180 3.14964 -0.468969 3.815498 1.078768
2.75506 0.01188 3.15199 0.359261 -3.840124 0.305088
2.36005 12.28352 6.13366 2.008741 2.981366 2.742127
16.83981 13.64562 7.62856 1.026016 -3.304704 -1.855246
3.09609 13.45169 13.37597 2.174949 1.431595 1.653679
4.92260 16.28354 14.17427 -3.759266 1.295298 -1.778808
4.86247 14.87255 11.14442 0.964838 2.185041 1.764700
2.21422 16.42238 12.53803 1.368549 -2.314911 -2.523083
2.05753 11.95408 16.04283 2.206174 3.624457 0.394400
16.70672 14.03716 16.42633 1.594503 -3.917493 -1.232054
6.17263 16.63418 0.51924 1.163450 3.145604 1.988459
9.56181 2.59774 5.26569 -0.716514 2.917306 4.164073
7.90305 2.31406 1.09208 -5.065251 0.405384 -4.177093
10.90869 5.49851 5.57636 -3.859752 -1.005454 0.432627
11.54377 3.33408 3.09594 0.807182 3.591169 0.247704
8.43429 4.95497 3.12431 0.262991 0.128221 0.297270
8.18503 1.43720 7.69631 -3.174584 2.411808 0.045646
5.29606 2.54098 7.91006 -1.951325 -9.997559 2.899753
5.98528 16.76982 8.90852 2.371916 1.297139 2.531026
8.83045 2.87094 13.42979 4.040645 -0.035232 0.449534
7.17926 2.09385 10.55988 -1.171644 2.852193 -2.617414
10.41312 5.75092 13.71912 -2.971767 -0.761188 -1.086605
11.67276 3.31939 11.87495 -1.219815 3.759282 -0.890613
8.97321 4.70522 11.01734 -2.115705 -2.578598 2.882290
8.15747 0.52345 15.38292 0.559997 3.901812 0.866792
6.13731 4.84035 0.50628 2.489138 2.215350 1.327847
8.95475 7.96282 5.66904 3.781790 0.314205 1.398557
6.46265 7.75851 1.65092 -0.224006 1.189249 -3.376758
10.80178 10.47312 6.67022 -2.653060 1.646492 -2.147974
11.26602 9.37687 3.68747 1.123766 -1.113894 3.874268
8.47659 5.58816 7.82061 1.422120 13.809390 7.041971
5.79168 7.00476 7.72184 1.632155 -3.579062 0.069964
6.14035 4.99951 9.87256 4.258561 -0.057386 1.181829
9.69405 8.94861 14.21173 -0.930319 -1.391032 -2.567306
7.89367 7.70038 10.21465 -3.532766 -0.214144 -0.694341
10.89251 11.70105 12.64788 -2.826039 -0.296806 2.331810
10.59805 9.00973 11.05179 0.987436 3.899750 1.722607
7.91823 10.46142 11.85831 1.485972 -3.938835 -0.072366
8.63037 6.65457 16.33691 -2.956586 0.835498 -1.846535
5.69577 7.35715 15.60601 -2.104362 -3.059779 2.262985
6.71521 2.66781 5.43002 4.186893 -2.650713 -1.818050
5.96032 1.14714 3.00664 2.978568 -6.104157 -0.678240
8.22017 12.01928 7.51711 1.084522 3.289311 -0.752847
5.12397 13.11528 7.61172 1.579577 0.584236 -2.603817
9.08637 14.33495 13.26511 4.302585 1.369214 -1.154648
7.57158 14.23247 9.61565 -3.139791 1.691121 -1.731696
10.64503 0.24070 13.45914 -4.033347 0.173867 0.020557
10.75668 15.37096 10.80024 1.578986 1.734826 3.060919
7.79960 16.73071 11.66691 0.778153 -3.533666 -1.266175
9.76752 12.43425 15.46550 -2.002629 2.101863 -2.990923
14.91906 2.59180 5.48788 3.779469 0.320095 -0.255610
13.57466 3.43589 0.49431 -3.129120 -0.779592 1.859131
16.95212 5.10741 5.28657 -3.633538 -0.000536 -0.965601
0.11253 2.79323 3.14443 -0.221746 3.907828 -0.067422
14.55261 4.95536 3.27694 -0.704311 -3.983358 -1.006492
14.96985 0.54045 8.06469 -0.797478 3.738258 -1.407149
13.04188 0.66056 10.66194 0.513681 -2.357780 -2.962211
14.62324 2.52435 13.27315 2.050912 1.694425 2.913083
13.77190 3.39007 9.23164 -2.139388 -1.825777 2.390223
14.33141 5.37071 14.80910 3.264906 0.848972 -1.181691
14.17337 5.35354 11.70579 -1.146773 -4.241416 1.358393
13.59318 0.74616 15.68647 1.464902 3.880680 0.030809
10.82739 2.62490 15.86431 0.699615 -3.208525 -1.186567
12.24267 6.00458 1.66574 4.160311 -0.893333 0.487150
16.88260 8.33949 5.74037 -4.003617 0.360205 -1.705378
14.02091 8.52606 2.48396 -3.210919 -2.558911 0.582419
16.58136 11.57697 5.45155 -3.689652 -1.012444 1.461653
16.25536 9.74231 3.09459 2.541660 1.865348 3.251541
13.95968 9.60324 5.33416 1.519266 -1.420905 -3.223822
10.73092 7.61538 8.16442 -0.459949 -3.530196 -3.671897
11.62520 5.77168 9.82053 3.125842 -2.658588 -0.003815
15.02703 8.54188 15.24409 4.065383 -1.134146 -1.509212
12.60509 9.01867 8.58945 -0.819088 0.851516 3.136227
16.92278 11.19995 15.34058 -3.814563 0.304711 -2.416555
0.84621 8.80257 13.65315 -2.196191 3.265564 -1.342305
15.20668 6.41721 0.51564 -2.688576 2.496911 -2.219662
14.83995 14.33899 5.32052 3.532553 -0.569730 0.607944
13.96522 15.20060 16.92745 -1.481893 -2.714992 1.233162
16.95452 0.05639 5.49098 -3.499869 0.027229 0.086095
0.48585 14.74489 3.40780 -0.406224 4.075702 -0.515137
15.00219 16.35350 2.83722 0.296964 -3.429092 1.020776
14.04280 11.93743 7.52455 0.565405 3.649982 0.100810
11.17289 13.54723 7.61957 0.719365 -3.937763 0.257883
11.95751 11.85779 10.15358 2.117953 -1.222741 -3.111974
16.20285 13.58216 13.33139 -1.789929 2.192024 2.810690
13.62970 14.61584 9.42021 -3.521468 -1.053131 1.202514
16.26799 16.78756 14.08195 -3.380153 0.450839 -0.976265
16.34743 15.65250 11.05649 1.869827 0.663313 3.596102
13.54044 15.32442 12.63649 2.470881 0.923768 -3.198117
14.17101 12.39189 15.48249 1.832627 3.633677 -0.030427
12.02866 14.28363 14.40051 -1.310440 -3.088116 1.987834
2.78267 4.86579 2.92315 -0.278687 -2.594223 0.295340
0.65572 12.32930 1.86326 0.543292 0.567153 -0.272897
5.25638 2.11552 15.97983 0.177622 -2.257129 -0.110750
6.02137 3.96298 7.16863 -3.193336 4.845910 -0.332956
0.61348 11.31211 11.92895 4.327516 0.202112 -0.989972
4.67021 13.55915 16.06074 0.108330 0.101825 0.243601
2.13508 15.34206 9.62346 -1.327141 5.146182 1.185081
8.75037 10.79333 4.58170 0.938013 -3.810419 0.595184
8.65517 2.41197 3.14373 -0.558211 -3.101688 -0.205561
7.56280 14.92967 6.49859 1.663982 -2.229630 0.439862
11.91361 0.96165 1.27414 1.631316 -0.125963 -0.557793
12.55091 6.83131 4.65771 -7.721529 4.778885 -2.624730
13.56340 7.36672 10.09768 0.390241 -1.267881 -0.629746
13.63789 9.58088 11.42940 -3.743650 1.339004 0.765380
2.01850 3.93377 15.49033 -0.754813 1.241585 0.251549
0.80583 8.56648 10.60978 0.943488 -0.261185 1.021546
8.30527 4.36564 7.22005 3.265096 -2.369765 -0.992654
6.30912 10.13447 16.65640 -2.806560 -3.150968 -1.203900
8.18213 16.18306 2.73125 -0.211548 -1.251163 -3.341725
7.96839 16.99481 4.91069 -1.343129 2.220050 1.621778
4.06178 7.05335 9.70044 -2.009574 -0.005748 -0.267408
1.30871 3.16937 11.79924 2.153748 -1.184537 -0.530690
7.41833 6.80048 13.34991 1.819793 0.746394 1.367347
4.87044 9.23913 5.07840 -1.600073 -0.114417 1.127572
2.03311 9.36888 1.27655 -1.711502 -1.576592 0.453801
15.50701 6.31120 7.96853 0.154533 -0.497790 0.571537
1.59232 7.89370 7.66972 -0.885283 -1.237742 -0.294100
1.01748 10.76805 8.69478 -0.401914 0.808890 -0.631675
2.84774 13.68674 9.03015 3.012612 -6.564381 -2.885518
7.43332 10.75470 2.64645 -1.764709 -1.166613 -2.775405
7.04527 11.97067 0.18950 2.299123 4.918255 1.842910
9.76887 12.84095 4.73644 4.308431 5.840595 0.733886
8.09428 15.12898 16.16777 1.381919 -0.955142 0.574494
15.14111 13.10797 2.18629 0.841729 0.752671 -1.171161
5.32712 9.80762 9.85262 -0.204440 1.042637 0.613507
7.01258 12.79028 13.82090 -0.765338 -2.207568 -0.218821
12.11755 14.73184 2.60717 -0.579186 2.226610 0.755934
11.72548 1.30740 7.69569 0.748432 0.118534 -1.261712
0.10003 4.74758 13.15892 -3.045476 1.570562 1.647771
14.18127 6.67666 4.84360 12.595061 -0.828337 1.396170
15.30315 10.50480 12.58178 -0.349092 0.892274 4.722887
12.78638 8.35496 16.47412 0.895730 0.638127 0.005664
11.62597 12.89982 0.35456 0.230437 0.133611 0.512928
3.26464 5.44303 2.15049 0.628550 0.158382 -0.677350
1.70973 12.45361 2.10844 1.507750 -0.646828 -0.261700
4.61899 2.40337 16.84190 0.095578 -0.220560 -0.193911
2.21873 5.58636 3.49642 -0.475375 0.266820 0.692491
0.28170 11.64824 1.10435 0.254879 -1.120518 -1.243755
5.56985 3.01365 15.45992 0.164195 0.321056 -0.249840
6.09306 8.98315 4.65381 0.708562 0.251820 -0.723155
2.26600 10.10793 0.18470 -0.253375 0.815085 -0.061998
15.02078 7.47875 8.52450 0.630247 -0.146160 -1.008550
2.44278 8.88209 7.40851 0.888736 -0.093834 0.059884
2.03827 10.47786 9.57232 0.031088 1.021755 -0.740072
3.99081 12.95844 9.12655 0.675825 -1.416059 -0.673411
6.92369 12.01193 2.87240 -0.356521 -0.572400 0.014071
7.27788 12.55046 1.33904 1.163772 2.641786 0.586785
8.51342 13.23340 4.53358 -0.353058 -0.025695 0.334505
6.98057 15.68621 15.68389 -0.363592 -0.761880 -0.429303
14.44412 12.31332 2.94875 -1.386633 -0.239478 0.805719
5.89196 10.04230 8.65241 0.843761 -0.148768 0.102026
6.86514 13.92533 13.15240 0.288346 0.853304 0.316459
11.94956 13.48885 3.04734 0.635419 -0.482501 -0.023623
10.64992 1.02360 8.42876 -0.022683 -0.125472 0.917566
0.32435 5.84725 12.42977 -0.542379 0.385595 -0.225099
13.55194 5.51661 5.13106 3.599354 -2.141684 1.845125
16.00751 10.26258 11.51341 0.766399 -0.684715 -0.275967
11.50289 8.09409 16.35642 -1.101808 -0.723312 0.571672
11.74315 11.56581 0.27128 0.378545 -0.315383 -0.744152
6.96026 4.06050 6.71825 -1.715305 0.408474 -0.745222
6.03432 3.80318 8.24521 0.967681 2.178184 0.694425
5.55142 3.11613 6.64633 -0.057268 2.041186 -2.284137
16.99570 11.46877 12.73713 -0.608944 1.111688 1.591279
1.39594 12.07321 11.96871 0.439696 0.277992 -0.109813
0.07278 11.42852 11.01839 -0.304965 0.423417 -0.894188
5.74137 13.51705 15.74965 -1.150337 0.293303 0.067056
4.29703 14.60394 16.03853 -0.007852 -0.383145 -0.165008
4.61190 13.20609 0.10318 -0.075507 0.087532 -0.095795
1.47759 14.59892 9.19225 -2.427634 1.221099 0.499796
2.52107 16.01836 8.83966 -0.068583 0.109282 0.127747
2.98552 14.90797 10.16628 -0.008977 1.826501 1.771184
7.85453 10.28080 4.28494 -0.297289 -1.213299 1.188079
8.47735 11.46221 5.33548 -1.291747 -0.236020 1.442493
9.16789 11.39352 3.75257 -0.402218 -1.686528 -0.051197
9.56740 2.38790 3.75513 -0.086414 -0.868233 -0.981119
8.81744 1.84463 2.21218 0.691736 0.146148 0.741177
8.43345 3.46502 3.00508 0.656480 0.057979 -0.083154
6.93148 15.50329 7.13266 -1.502429 0.704329 1.491001
7.35072 14.06616 5.84632 -0.451257 -0.530597 0.125204
6.95619 15.45510 5.73975 -0.234504 0.249182 -0.318646
12.62376 1.13062 2.11739 -0.382342 -0.078098 -0.416588
10.93968 1.30627 1.51406 -1.109564 0.360820 0.432097
11.90037 16.89770 1.02136 -0.101825 -0.133827 -0.122295
13.02782 6.07266 3.97128 -3.547581 0.011064 -1.884998
12.89356 6.76317 5.71706 -3.218920 0.639975 1.263744
11.45948 6.69014 4.67911 -0.831522 -0.545006 0.130154
14.07841 8.27664 9.96284 0.899298 0.486843 -0.673745
12.91759 7.42893 10.97368 -0.440377 -0.433096 -0.396824
14.24156 6.55583 10.21424 0.749858 -0.801552 0.336559
13.40561 10.09695 12.41078 -0.968371 -0.571571 -1.432755
13.81335 8.56471 11.62838 0.254468 -0.670427 0.987039
14.50866 9.99518 10.99547 -0.229760 0.290041 -1.783696
2.24721 4.21624 14.45800 -0.479441 -0.296734 0.359181
2.89150 3.58820 16.01771 0.203946 -0.106304 0.067376
1.26166 3.17820 15.50995 -0.954443 -0.250808 -0.178389
1.36658 7.62534 10.53856 -0.362293 -0.105085 0.307524
16.73856 8.35623 10.68638 -0.234284 -0.142435 0.026549
1.01780 9.07231 9.65976 -0.417063 -0.696692 0.507882
7.86037 5.13298 6.49395 -0.193221 -1.777943 -3.008685
7.69856 4.25180 8.15027 -0.090794 -2.565025 0.674441
9.44436 4.54429 7.39318 1.261962 -3.035668 -1.436220
5.64908 11.03830 16.40337 0.134546 -2.433705 -0.377115
7.35599 10.34224 16.44162 0.191231 -1.619237 -0.624441
5.95510 9.30509 16.05691 -0.227083 -0.598593 -0.489163
8.72751 15.97325 1.80709 -0.071285 -0.267207 -0.434589
8.67359 0.00964 3.20429 0.305599 -0.016095 -0.835769
8.22921 15.31233 3.37044 0.468002 -0.487778 -0.173348
9.01671 16.91847 4.70558 0.701052 -0.302941 0.611204
7.41094 16.14678 4.49718 0.135701 0.611406 0.686924
7.81537 0.05669 5.97340 0.091115 0.238948 0.552131
4.82787 6.32103 9.81825 0.176366 -0.533948 0.433265
4.45871 7.88981 9.12987 -0.324528 -0.073391 0.189861
3.67209 7.34591 10.68328 0.106957 0.178282 -0.025458
1.42486 2.08956 11.66989 0.343973 0.157996 -0.172074
1.61647 3.36070 12.84604 0.146493 -0.361645 -0.758584
0.28046 3.44906 11.61899 0.075805 -0.555294 -0.591457
6.56496 6.90048 14.04419 0.688263 0.017027 -0.585395
7.44668 7.52827 12.52087 0.749184 -0.655556 0.694231
7.42440 5.85591 12.89641 0.143408 -1.518615 -0.406389
-----------------------------------------------------------------------------------
total drift: 0.038702 0.038002 -0.056689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.5516436812 eV
energy without entropy= -1803.5103187668 energy(sigma->0) = -1803.53786871
d Force = 0.5922041E-01[ 0.592E-01, 0.593E-01] d Energy = 0.5922798E-01-0.756E-05
d Force =-0.1079973E-01[-0.110E-01,-0.106E-01] d Ewald =-0.1079939E-01-0.347E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.52E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 176 -------------------------------------------
--------------------------------------------
Iteration 176( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 176( 2) number of electron 1312.0000264 magnetization
--------------------------------------------
Iteration 176( 3) number of electron 1312.0000264 magnetization
--------------------------------------------
Iteration 176( 4) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 176( 5) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.1567242 -507.4879563 -543.9544588 -5.3604466 -4.2953091 37.0640094
in kB -173.8676199 -165.4967838 -177.3888668 -1.7480940 -1.4007423 12.0869358
external PRESSURE = -172.2510902 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.87 kB
total pressure = -168.38 kB
Total+kin. -169.932 -161.365 -173.839 -2.214 -1.043 12.196
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12507 1.33731 16.78592 0.169119 -0.616779 0.021366
4.13515 1.63290 6.54951 -2.110942 -0.861210 -1.360004
1.37671 3.74603 1.97382 -1.162519 -0.290448 -0.684034
4.15734 4.05810 4.13457 0.934178 0.474619 1.292564
1.77542 1.76820 8.61962 -0.034777 0.939851 0.073909
4.08715 1.03118 14.66406 -0.926802 -0.748895 -1.335019
2.40391 4.12762 10.64630 0.791846 0.978032 -1.664560
4.57514 3.98513 13.03067 0.306842 -0.056164 -0.405658
1.39707 5.47916 16.38894 -1.167102 1.074869 0.673360
4.99733 5.44380 6.84177 -2.531206 1.500788 -1.098605
0.97836 10.59917 2.66095 -0.644149 -0.117444 2.266706
3.99572 10.73476 3.83883 -1.177735 1.008884 -1.817058
2.63245 6.34997 8.69386 0.753691 -2.436943 -0.126881
3.99938 6.59787 15.27459 -0.773288 0.298518 0.492211
1.39605 9.61750 12.04294 1.205137 -0.648908 1.754367
4.21347 9.19180 13.34158 -0.238866 0.340814 -0.675551
1.24116 13.26291 0.27307 -0.182527 1.180852 -0.986800
4.01118 13.25823 5.88144 -1.388159 -0.485106 -0.207501
1.52471 15.85442 2.12437 -0.302335 0.216737 -0.096540
4.09938 16.17284 4.30027 -0.307126 0.070133 -0.393611
1.48945 12.63323 7.77302 -0.660053 -0.273365 -3.225620
3.63427 12.44839 15.00146 -1.588786 -0.856988 -1.411673
1.20660 16.34057 10.87239 -2.790900 2.497018 2.550379
3.83207 15.29831 12.83520 -0.646638 -0.131149 0.246639
6.87545 1.21298 16.74780 0.875549 -0.862969 0.182454
8.16575 2.78458 6.40450 1.767657 -4.846796 -1.434339
7.01203 3.81063 2.00276 -0.620874 0.315729 -1.003750
10.05605 4.15640 4.24630 0.595905 -0.108541 -0.396119
6.64704 1.48668 8.77606 0.951719 -1.126540 1.269227
9.64148 1.56153 14.56439 0.070804 0.103596 -0.376894
7.18950 3.98540 11.03480 0.117875 -0.636176 0.461942
9.97957 4.17265 12.52818 0.291376 0.348698 0.192823
6.73067 6.66290 0.02262 0.719593 -0.263571 0.602412
9.77634 6.67628 6.79536 1.772254 2.802342 -0.207998
6.05729 9.64909 1.45778 -2.164409 -1.543560 0.348832
10.02114 9.58416 5.21056 1.025210 -0.450940 0.496126
7.09504 6.38594 8.92971 -1.839509 1.510894 1.323153
8.98687 7.03028 14.35773 2.040891 -0.061011 0.732329
6.78124 9.00680 11.19237 2.138131 0.123901 0.625767
9.74147 9.99875 12.45330 0.127467 -0.289305 -0.543855
8.04863 13.04868 15.67000 2.406002 1.014303 -0.819236
10.01600 12.21669 6.76832 0.436281 -0.234617 2.798487
6.37735 16.55785 2.34527 -1.542880 0.397165 -1.314617
7.28157 1.58677 4.11727 -1.958245 -0.053449 0.035566
7.09412 13.61123 7.76599 0.347918 -1.810670 1.828085
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0.28064 3.44915 11.61891 0.074854 -0.554847 -0.590395
6.56503 6.90051 14.04440 0.687946 0.017888 -0.587483
7.44713 7.52792 12.52060 0.746403 -0.654346 0.695381
7.42433 5.85598 12.89650 0.143191 -1.524956 -0.408032
-----------------------------------------------------------------------------------
total drift: 0.038873 0.037309 -0.054483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.6111304455 eV
energy without entropy= -1803.5698442554 energy(sigma->0) = -1803.59736838
d Force = 0.5950060E-01[ 0.594E-01, 0.596E-01] d Energy = 0.5948676E-01 0.138E-04
d Force =-0.1062407E-01[-0.108E-01,-0.105E-01] d Ewald =-0.1062427E-01 0.199E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.52E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 177 -------------------------------------------
--------------------------------------------
Iteration 177( 1) number of electron 1312.0000264 magnetization
--------------------------------------------
Iteration 177( 2) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 177( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 177( 4) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.2305542 -507.5642084 -544.0252358 -5.3613598 -4.3115352 37.0390418
in kB -173.8916966 -165.5216504 -177.4119478 -1.7483918 -1.4060338 12.0787936
external PRESSURE = -172.2750983 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.89 kB
total pressure = -168.39 kB
Total+kin. -169.943 -161.373 -173.853 -2.218 -1.046 12.190
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12509 1.33724 16.78594 0.169183 -0.615473 0.020784
4.13511 1.63289 6.54951 -2.108197 -0.860028 -1.358113
1.37667 3.74600 1.97382 -1.162120 -0.290664 -0.683747
4.15732 4.05810 4.13454 0.935797 0.473780 1.292674
1.77541 1.76820 8.61967 -0.035315 0.939327 0.073988
4.08710 1.03117 14.66407 -0.926396 -0.748914 -1.334549
2.40392 4.12758 10.64629 0.792918 0.979407 -1.665791
4.57508 3.98514 13.03062 0.307326 -0.056047 -0.405037
1.39708 5.47915 16.38898 -1.167446 1.074002 0.672052
4.99735 5.44378 6.84173 -2.532206 1.502978 -1.098891
0.97835 10.59919 2.66096 -0.643675 -0.118286 2.268207
3.99574 10.73478 3.83883 -1.177700 1.009095 -1.817696
2.63248 6.35002 8.69386 0.753460 -2.438471 -0.126765
3.99939 6.59790 15.27458 -0.773111 0.297373 0.491648
1.39600 9.61747 12.04290 1.205999 -0.648290 1.755017
4.21348 9.19176 13.34161 -0.239289 0.340902 -0.677146
1.24113 13.26291 0.27305 -0.181425 1.181329 -0.987594
4.01121 13.25822 5.88141 -1.388379 -0.485000 -0.207038
1.52467 15.85442 2.12434 -0.300978 0.217647 -0.096498
4.09930 16.17281 4.30026 -0.306397 0.070103 -0.393626
1.48948 12.63323 7.77297 -0.659906 -0.272657 -3.224130
3.63432 12.44842 15.00146 -1.589322 -0.857614 -1.413024
1.20662 16.34057 10.87240 -2.791989 2.497793 2.549924
3.83201 15.29837 12.83522 -0.646175 -0.131105 0.246414
6.87540 1.21299 16.74782 0.876179 -0.862932 0.182448
8.16575 2.78454 6.40446 1.768994 -4.845726 -1.431556
7.01204 3.81060 2.00274 -0.619344 0.315716 -1.002953
10.05601 4.15640 4.24628 0.596242 -0.107781 -0.395619
6.64699 1.48667 8.77611 0.950899 -1.124491 1.266813
9.64144 1.56156 14.56439 0.070098 0.102839 -0.377054
7.18949 3.98541 11.03481 0.117833 -0.636823 0.461872
9.97961 4.17264 12.52817 0.291492 0.349179 0.192998
6.73067 6.66290 0.02262 0.720439 -0.263516 0.602723
9.77633 6.67633 6.79535 1.769612 2.800145 -0.207007
6.05726 9.64908 1.45782 -2.162800 -1.543198 0.347978
10.02112 9.58415 5.21061 1.026758 -0.451203 0.495133
7.09504 6.38595 8.92978 -1.838093 1.508376 1.320386
8.98682 7.03026 14.35776 2.041098 -0.061737 0.733687
6.78125 9.00679 11.19235 2.137120 0.124107 0.626583
9.74150 9.99871 12.45325 0.126841 -0.290225 -0.543213
8.04864 13.04868 15.67004 2.405255 1.015084 -0.819501
10.01600 12.21671 6.76842 0.435920 -0.235268 2.796640
6.37733 16.55785 2.34527 -1.542329 0.397255 -1.314882
7.28158 1.58680 4.11728 -1.957348 -0.055489 0.035104
7.09409 13.61116 7.76600 0.348036 -1.810057 1.827403
10.46609 13.17332 13.93725 0.101743 -0.231059 0.268128
6.57977 15.69634 10.38900 0.729514 -0.895620 -0.467829
9.59262 15.91904 12.30757 0.433532 -0.345820 0.013661
12.48509 1.94921 16.78068 0.840645 1.006679 -1.361695
16.02648 1.43728 6.61605 0.292453 -0.097556 0.298596
12.97123 4.36902 2.17079 -0.667583 -0.465120 -1.624727
15.86331 3.83944 4.27433 1.272236 -0.263623 0.301433
13.43969 1.47066 8.94910 1.364648 0.178897 2.356812
15.24564 1.38139 14.75906 -0.702714 -0.528258 0.056273
12.79670 4.42559 10.67392 -0.656501 0.428532 -0.267447
14.98568 4.45670 13.25810 -2.354306 0.695631 0.229983
13.59192 7.26261 1.11646 0.645644 -0.900678 1.185450
15.95713 6.65142 5.90855 4.198366 0.589136 0.218330
12.95681 8.58028 4.06085 0.067590 4.109063 -2.356667
15.87662 9.80100 4.92900 0.588568 -0.314591 -0.978420
12.46715 7.05641 8.59714 -3.985458 2.334253 2.458299
15.51228 6.68343 15.65149 -0.397705 -0.346734 0.205304
12.18832 9.87587 10.26926 -2.325565 0.329688 -2.882909
16.31548 9.70872 14.26922 2.187881 -1.312117 2.288827
13.00969 13.74174 15.99060 1.293629 0.149940 -1.211980
15.55955 12.86922 6.47593 0.207672 0.644773 -0.043008
14.10241 14.92449 1.84047 0.245785 0.846025 -0.595971
16.05311 15.63993 4.31799 0.031775 -0.271605 -1.113324
12.71165 12.95865 8.67473 -0.679680 0.018716 0.373604
15.95943 12.85790 15.13161 0.264282 -0.364056 0.259625
12.74372 15.72345 10.85393 0.371918 0.543459 0.254713
15.55666 15.38935 12.82210 0.337223 -0.056802 -1.021183
0.33787 16.97292 1.02634 3.880250 0.427660 -0.160383
3.19666 3.00247 5.51241 3.775988 -1.130864 -0.588455
2.25897 2.50803 0.79503 -4.029931 -0.400862 0.841031
4.97352 5.57463 4.98631 -1.475409 -2.663321 1.938256
5.56008 2.98626 3.19700 -1.206650 7.016249 -0.475098
2.81818 0.57773 7.54346 0.208492 4.133463 0.331592
0.40398 2.59492 7.47828 0.052938 -3.877475 0.549366
0.91700 1.10054 10.22082 2.068673 -2.472715 -2.762848
3.98554 2.09294 12.97991 1.316070 1.949893 3.152603
3.04180 3.05429 9.23733 -3.834340 -0.946033 1.386748
4.06631 4.69232 14.77849 3.048833 3.319251 -3.333357
6.49258 4.10831 12.84358 -2.861193 -0.741826 -3.223732
3.80398 4.98180 11.62875 -0.733125 -3.934794 1.400144
2.19057 0.49653 15.28578 1.362111 2.510347 1.927066
16.54311 2.37224 15.98927 0.192201 -3.991442 -0.824937
0.42431 4.96793 0.90944 3.868879 -1.197399 -0.686982
4.81824 12.47273 4.30586 -3.004880 -1.138496 2.262882
4.24637 10.17497 1.99152 3.654409 0.762212 2.687176
2.09232 10.81479 4.20654 1.895642 -0.923988 -3.811778
3.25052 5.11070 7.45236 2.538745 3.273349 0.841198
1.46483 5.48712 9.85771 3.716925 -1.065741 -0.726083
3.10221 7.78110 14.06559 4.669022 0.006882 1.168764
4.72253 10.71463 14.65718 -3.494719 -0.024662 -2.341862
5.83594 8.26978 12.69348 -3.234974 4.641277 -1.880853
3.28444 9.89009 11.90767 -1.500352 -2.140108 3.581653
2.90950 6.54919 16.79779 -0.187592 -1.655982 -3.791271
0.31358 6.41655 15.16644 -1.784418 -0.531206 4.495317
3.34030 15.05972 5.60891 3.103762 -1.121129 -2.329415
2.45052 14.64682 0.89897 -3.931461 -0.171699 1.281552
5.13750 0.54179 5.29146 -4.357087 -0.977318 1.284318
5.28057 15.28189 3.14957 -0.468432 3.814762 1.078529
2.75511 0.01172 3.15182 0.357549 -3.839664 0.305461
2.36000 12.28358 6.13373 2.009314 2.980583 2.740434
16.83978 13.64550 7.62854 1.024093 -3.304154 -1.857300
3.09609 13.45177 13.37599 2.175010 1.431915 1.653513
4.92260 16.28370 14.17417 -3.760231 1.294373 -1.778579
4.86253 14.87257 11.14457 0.964589 2.185350 1.764852
2.21421 16.42231 12.53792 1.369333 -2.314593 -2.521245
2.05760 11.95409 16.04288 2.204748 3.624426 0.395444
16.70683 14.03705 16.42633 1.591948 -3.917269 -1.231721
6.17267 16.63431 0.51916 1.163508 3.144674 1.988714
9.56170 2.59776 5.26589 -0.715525 2.916104 4.157703
7.90299 2.31411 1.09191 -5.063992 0.405557 -4.174350
10.90862 5.49849 5.57625 -3.860534 -1.007111 0.433731
11.54376 3.33412 3.09592 0.806865 3.588563 0.247438
8.43432 4.95497 3.12438 0.262942 0.126442 0.298487
8.18504 1.43732 7.69646 -3.175179 2.411494 0.044236
5.29607 2.54074 7.91014 -1.944734 -9.991349 2.893564
5.98537 16.77008 8.90847 2.371292 1.294690 2.532602
8.83045 2.87100 13.42988 4.040918 -0.035703 0.449682
7.17922 2.09389 10.55988 -1.172448 2.852184 -2.617480
10.41311 5.75095 13.71911 -2.971304 -0.762015 -1.087329
11.67281 3.31945 11.87494 -1.220317 3.759404 -0.889867
8.97317 4.70512 11.01731 -2.115967 -2.577579 2.882520
8.15755 0.52357 15.38292 0.560601 3.901028 0.866516
6.13736 4.84034 0.50633 2.488066 2.214417 1.328171
8.95466 7.96274 5.66907 3.781888 0.313375 1.400932
6.46267 7.75857 1.65089 -0.226578 1.188310 -3.376075
10.80174 10.47316 6.67010 -2.651951 1.646013 -2.144966
11.26601 9.37686 3.68738 1.125201 -1.111939 3.877041
8.47644 5.58835 7.82077 1.411326 13.764859 7.021168
5.79167 7.00462 7.72188 1.632685 -3.577057 0.070990
6.14027 4.99954 9.87266 4.259376 -0.056236 1.181356
9.69403 8.94853 14.21180 -0.930420 -1.389959 -2.569882
7.89363 7.70042 10.21469 -3.532593 -0.214499 -0.694665
10.89258 11.70105 12.64793 -2.825459 -0.295019 2.332310
10.59802 9.00980 11.05175 0.986678 3.899757 1.723356
7.91821 10.46131 11.85818 1.486282 -3.938399 -0.072505
8.63043 6.65452 16.33681 -2.957713 0.834724 -1.848229
5.69575 7.35705 15.60595 -2.105637 -3.059171 2.262652
6.71536 2.66781 5.43006 4.184506 -2.651307 -1.820128
5.96048 1.14689 3.00652 2.976824 -6.095762 -0.676055
8.22029 12.01915 7.51700 1.084297 3.289091 -0.751091
5.12395 13.11529 7.61167 1.580650 0.583349 -2.603849
9.08642 14.33514 13.26510 4.302963 1.367501 -1.153859
7.57156 14.23242 9.61582 -3.140065 1.691668 -1.731476
10.64498 0.24074 13.45906 -4.033235 0.173408 0.021506
10.75672 15.37087 10.80045 1.578045 1.734365 3.061055
7.79957 16.73061 11.66689 0.777516 -3.533515 -1.266235
9.76739 12.43436 15.46536 -1.998707 2.102168 -2.990776
14.91924 2.59174 5.48785 3.778953 0.320061 -0.255881
13.57458 3.43578 0.49424 -3.129427 -0.781442 1.858507
16.95208 5.10733 5.28662 -3.632494 -0.000986 -0.965875
0.11271 2.79317 3.14458 -0.222061 3.907761 -0.068864
14.55259 4.95515 3.27688 -0.703377 -3.982947 -1.004684
14.96984 0.54039 8.06457 -0.795887 3.738184 -1.407678
13.04186 0.66048 10.66185 0.514049 -2.358089 -2.961197
14.62330 2.52440 13.27338 2.050364 1.693115 2.912380
13.77174 3.39012 9.23151 -2.137868 -1.824715 2.390920
14.33156 5.37070 14.80917 3.264574 0.848360 -1.183149
14.17342 5.35356 11.70578 -1.146802 -4.241585 1.359103
13.59303 0.74638 15.68647 1.464198 3.878636 0.031832
10.82743 2.62482 15.86441 0.700753 -3.208864 -1.185451
12.24269 6.00462 1.66583 4.161615 -0.896276 0.487042
16.88250 8.33938 5.74036 -4.002179 0.361380 -1.705702
14.02078 8.52622 2.48403 -3.208459 -2.558456 0.583047
16.58121 11.57710 5.45155 -3.689075 -1.012791 1.460872
16.25532 9.74236 3.09472 2.542268 1.865487 3.250867
13.95974 9.60311 5.33415 1.520411 -1.418976 -3.223037
10.73084 7.61531 8.16441 -0.460529 -3.528910 -3.671285
11.62525 5.77155 9.82053 3.125119 -2.657497 -0.002929
15.02718 8.54191 15.24409 4.065639 -1.133497 -1.509874
12.60509 9.01869 8.58945 -0.819266 0.850250 3.136679
16.92267 11.19999 15.34059 -3.814995 0.306654 -2.415777
0.84623 8.80259 13.65308 -2.195934 3.265593 -1.341981
15.20654 6.41726 0.51551 -2.685743 2.495791 -2.218142
14.84000 14.33892 5.32052 3.532145 -0.568113 0.605043
13.96517 15.20052 16.92769 -1.482484 -2.714967 1.234510
16.95446 0.05641 5.49098 -3.500428 0.025939 0.084492
0.48583 14.74506 3.40788 -0.408651 4.074984 -0.515107
15.00226 16.35331 2.83715 0.292868 -3.430342 1.019086
14.04270 11.93757 7.52459 0.565332 3.648995 0.100077
11.17289 13.54714 7.61952 0.718773 -3.937754 0.258371
11.95770 11.85785 10.15364 2.116642 -1.223703 -3.111753
16.20285 13.58227 13.33150 -1.791148 2.190916 2.811931
13.62954 14.61580 9.42015 -3.521022 -1.053614 1.203032
16.26785 16.78761 14.08180 -3.380304 0.450341 -0.974860
16.34739 15.65265 11.05650 1.869446 0.662266 3.597719
13.54045 15.32455 12.63635 2.471154 0.922521 -3.196495
14.17100 12.39196 15.48252 1.829783 3.635460 -0.028872
12.02858 14.28359 14.40052 -1.308286 -3.088769 1.990569
2.78278 4.86571 2.92321 -0.281198 -2.590101 0.292493
0.65596 12.32935 1.86326 0.543681 0.560479 -0.277794
5.25642 2.11541 15.97984 0.172900 -2.254378 -0.106360
6.02138 3.96336 7.16851 -3.207353 4.832839 -0.327727
0.61368 11.31214 11.92894 4.338444 0.201287 -1.000173
4.67011 13.55913 16.06057 0.112373 0.108875 0.249666
2.13503 15.34226 9.62352 -1.315310 5.140439 1.183773
8.75046 10.79312 4.58180 0.940306 -3.814282 0.583750
8.65523 2.41179 3.14359 -0.553909 -3.101118 -0.204311
7.56285 14.92955 6.49856 1.657200 -2.229245 0.429671
11.91370 0.96167 1.27411 1.639990 -0.131100 -0.555256
12.55054 6.83125 4.65758 -7.699899 4.762430 -2.610797
13.56344 7.36666 10.09778 0.376424 -1.273346 -0.628481
13.63782 9.58084 11.42935 -3.754170 1.349217 0.774592
2.01848 3.93373 15.49019 -0.757306 1.247271 0.253633
0.80574 8.56649 10.60986 0.944041 -0.267097 1.016900
8.30542 4.36558 7.22005 3.271651 -2.343676 -0.983345
6.30913 10.13428 16.65637 -2.812563 -3.141657 -1.203520
8.18213 16.18318 2.73120 -0.210449 -1.256825 -3.346331
7.96837 16.99461 4.91086 -1.348584 2.224586 1.614775
4.06184 7.05326 9.70055 -2.016442 -0.001772 -0.268121
1.30892 3.16945 11.79910 2.155917 -1.188852 -0.523099
7.41822 6.80036 13.34997 1.821517 0.759295 1.369175
4.87056 9.23914 5.07830 -1.603762 -0.114070 1.129521
2.03318 9.36882 1.27670 -1.712190 -1.572909 0.450924
15.50696 6.31113 7.96856 0.152093 -0.489064 0.574356
1.59231 7.89370 7.66970 -0.883975 -1.237566 -0.293907
1.01743 10.76802 8.69472 -0.394157 0.808070 -0.626008
2.84788 13.68667 9.03009 3.014769 -6.555407 -2.877090
7.43332 10.75475 2.64644 -1.767446 -1.157253 -2.770478
7.04529 11.97074 0.18946 2.294553 4.907926 1.837929
9.76892 12.84098 4.73651 4.307999 5.837688 0.734026
8.09426 15.12905 16.16778 1.382051 -0.955715 0.573468
15.14106 13.10797 2.18612 0.844737 0.755062 -1.175517
5.32701 9.80759 9.85267 -0.201760 1.042424 0.609913
7.01267 12.79023 13.82097 -0.764001 -2.210260 -0.218377
12.11749 14.73188 2.60710 -0.577885 2.224810 0.755828
11.72548 1.30751 7.69566 0.747808 0.119453 -1.261662
0.10000 4.74768 13.15898 -3.042527 1.568833 1.644286
14.18144 6.67662 4.84365 12.566709 -0.831124 1.396035
15.30326 10.50481 12.58184 -0.355490 0.893968 4.728202
12.78642 8.35488 16.47414 0.900381 0.640078 0.005491
11.62607 12.89987 0.35453 0.231017 0.129194 0.512357
3.26418 5.44340 2.15041 0.628994 0.156475 -0.675426
1.71026 12.45343 2.10814 1.502149 -0.647898 -0.262783
4.61899 2.40310 16.84225 0.099349 -0.221430 -0.200172
2.21855 5.58619 3.49636 -0.475003 0.266202 0.693313
0.28274 11.64758 1.10416 0.258729 -1.115042 -1.238989
5.56969 3.01359 15.45982 0.163799 0.320558 -0.248421
6.09293 8.98319 4.65343 0.712321 0.250832 -0.724673
2.26555 10.10832 0.18492 -0.253251 0.812381 -0.060348
15.02097 7.47926 8.52460 0.632993 -0.154397 -1.011689
2.44296 8.88196 7.40860 0.888283 -0.093586 0.059879
2.03894 10.47828 9.57220 0.023335 1.021442 -0.744854
3.99117 12.95779 9.12610 0.666991 -1.409968 -0.673676
6.92356 12.01239 2.87219 -0.353889 -0.580155 0.012778
7.27798 12.55100 1.33868 1.163477 2.640284 0.587315
8.51349 13.23331 4.53355 -0.353928 -0.025297 0.334239
6.98026 15.68560 15.68378 -0.362894 -0.760324 -0.428508
14.44436 12.31330 2.94845 -1.390100 -0.243639 0.810003
5.89190 10.04235 8.65233 0.842022 -0.149322 0.105207
6.86447 13.92495 13.15223 0.288447 0.855756 0.315413
11.94975 13.48887 3.04718 0.634612 -0.482580 -0.022503
10.65004 1.02294 8.42868 -0.021563 -0.125651 0.916592
0.32366 5.84745 12.42969 -0.542022 0.384083 -0.224226
13.55289 5.51612 5.13183 3.591546 -2.122652 1.838021
16.00765 10.26265 11.51386 0.770345 -0.686560 -0.284143
11.50318 8.09347 16.35622 -1.104195 -0.724276 0.570743
11.74368 11.56584 0.27091 0.377740 -0.312273 -0.743191
6.95965 4.06039 6.71761 -1.699529 0.412454 -0.746861
6.03380 3.80404 8.24526 0.965244 2.171746 0.687953
5.55146 3.11685 6.64544 -0.059432 2.042215 -2.271934
16.99680 11.46931 12.73717 -0.621780 1.112710 1.606254
1.39629 12.07320 11.96847 0.439884 0.275573 -0.111072
0.07271 11.42897 11.01872 -0.306825 0.423030 -0.897027
5.74152 13.51723 15.74967 -1.155240 0.293541 0.067475
4.29671 14.60411 16.03904 -0.005154 -0.390050 -0.166281
4.61194 13.20577 0.10303 -0.075304 0.088135 -0.098614
1.47722 14.59940 9.19228 -2.422280 1.217660 0.498549
2.52128 16.01884 8.83982 -0.071127 0.105085 0.130817
2.98560 14.90903 10.16727 -0.015529 1.820579 1.758986
7.85447 10.28076 4.28559 -0.298973 -1.214952 1.182622
8.47717 11.46174 5.33518 -1.292923 -0.223180 1.455002
9.16795 11.39352 3.75274 -0.403151 -1.688429 -0.050837
9.56745 2.38751 3.75513 -0.087150 -0.870282 -0.979808
8.81761 1.84407 2.21216 0.690099 0.151083 0.742957
8.43435 3.46526 3.00576 0.650447 0.055941 -0.089862
6.93140 15.50312 7.13264 -1.502145 0.703156 1.490246
7.35071 14.06556 5.84650 -0.450627 -0.523966 0.128813
6.95600 15.45515 5.73949 -0.228738 0.242397 -0.311217
12.62416 1.13058 2.11741 -0.387681 -0.079098 -0.420834
10.93997 1.30666 1.51365 -1.114228 0.361345 0.435239
11.90037 16.89765 1.02124 -0.102838 -0.131032 -0.121361
13.02707 6.07219 3.97057 -3.541121 0.021113 -1.865697
12.89246 6.76378 5.71764 -3.212748 0.636727 1.242091
11.45892 6.69001 4.67944 -0.824602 -0.542120 0.125366
14.07833 8.27627 9.96286 0.905305 0.498474 -0.674047
12.91723 7.42887 10.97356 -0.438360 -0.431148 -0.396985
14.24123 6.55571 10.21453 0.753857 -0.805582 0.336327
13.40495 10.09703 12.41087 -0.962659 -0.573479 -1.439175
13.81389 8.56519 11.62884 0.254323 -0.683794 0.986952
14.50815 9.99519 10.99525 -0.219379 0.296749 -1.784669
2.24696 4.21653 14.45795 -0.477341 -0.297034 0.357690
2.89126 3.58842 16.01788 0.208125 -0.108270 0.067246
1.26167 3.17826 15.50982 -0.956473 -0.253144 -0.178350
1.36673 7.62543 10.53784 -0.364339 -0.103432 0.311733
16.73845 8.35594 10.68617 -0.232180 -0.141899 0.026825
1.01789 9.07199 9.65974 -0.417746 -0.691849 0.506729
7.85982 5.13252 6.49265 -0.179468 -1.781434 -2.985331
7.69822 4.25022 8.15040 -0.075550 -2.548643 0.661888
9.44576 4.54353 7.39244 1.232131 -3.024844 -1.433261
5.64825 11.03787 16.40278 0.145549 -2.436674 -0.371640
7.35600 10.34183 16.44108 0.188012 -1.616306 -0.622855
5.95481 9.30462 16.05738 -0.225788 -0.597742 -0.489346
8.72764 15.97335 1.80705 -0.073018 -0.267756 -0.434376
8.67404 0.00942 3.20389 0.307064 -0.009196 -0.828290
8.22920 15.31240 3.37023 0.468124 -0.489187 -0.171637
9.01663 16.91830 4.70616 0.705622 -0.304320 0.607478
7.41062 16.14685 4.49722 0.137016 0.610575 0.686115
7.81513 0.05670 5.97340 0.089908 0.238687 0.556674
4.82783 6.32114 9.81838 0.181257 -0.539343 0.433871
4.45859 7.88938 9.12941 -0.323744 -0.070902 0.192154
3.67191 7.34569 10.68339 0.108633 0.179694 -0.027790
1.42482 2.08952 11.67020 0.343242 0.159381 -0.175050
1.61730 3.36014 12.84596 0.141807 -0.357372 -0.760252
0.28082 3.44924 11.61883 0.072107 -0.553935 -0.589672
6.56510 6.90054 14.04462 0.687716 0.018752 -0.589653
7.44758 7.52757 12.52033 0.743607 -0.653231 0.696637
7.42426 5.85606 12.89659 0.142967 -1.531080 -0.409574
-----------------------------------------------------------------------------------
total drift: 0.036976 0.035239 -0.051038
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.6709179496 eV
energy without entropy= -1803.6291150058 energy(sigma->0) = -1803.65698363
d Force = 0.5978005E-01[ 0.597E-01, 0.598E-01] d Energy = 0.5978750E-01-0.746E-05
d Force =-0.1045754E-01[-0.106E-01,-0.103E-01] d Ewald =-0.1045765E-01 0.109E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.52E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 178 -------------------------------------------
--------------------------------------------
Iteration 178( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 178( 2) number of electron 1312.0000264 magnetization
--------------------------------------------
Iteration 178( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 178( 4) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.2940366 -507.6093463 -544.1080277 -5.3551312 -4.3164679 37.0201539
in kB -173.9123989 -165.5363703 -177.4389471 -1.7463606 -1.4076424 12.0726341
external PRESSURE = -172.2959054 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.90 kB
total pressure = -168.40 kB
Total+kin. -169.951 -161.370 -173.870 -2.219 -1.046 12.186
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12510 1.33718 16.78595 0.168992 -0.614008 0.020514
4.13507 1.63288 6.54952 -2.105402 -0.858369 -1.356515
1.37663 3.74597 1.97382 -1.161427 -0.290521 -0.683050
4.15730 4.05811 4.13451 0.936772 0.473954 1.293048
1.77541 1.76821 8.61972 -0.035871 0.938737 0.074418
4.08705 1.03116 14.66407 -0.925838 -0.748845 -1.334048
2.40392 4.12754 10.64628 0.793720 0.980149 -1.666822
4.57501 3.98516 13.03057 0.307960 -0.055821 -0.404374
1.39709 5.47914 16.38903 -1.168021 1.073584 0.670900
4.99737 5.44375 6.84169 -2.533321 1.505316 -1.099604
0.97833 10.59921 2.66096 -0.643315 -0.118921 2.269687
3.99575 10.73480 3.83884 -1.177946 1.008850 -1.817901
2.63250 6.35006 8.69387 0.753363 -2.440020 -0.126905
3.99940 6.59792 15.27458 -0.773321 0.296065 0.491203
1.39595 9.61744 12.04287 1.206993 -0.647485 1.755499
4.21349 9.19173 13.34164 -0.239428 0.340980 -0.678726
1.24110 13.26290 0.27303 -0.181066 1.181649 -0.988077
4.01124 13.25821 5.88138 -1.388703 -0.485119 -0.206451
1.52464 15.85442 2.12432 -0.300226 0.218153 -0.096154
4.09922 16.17279 4.30025 -0.305560 0.070286 -0.393791
1.48950 12.63323 7.77292 -0.658229 -0.271886 -3.222034
3.63436 12.44844 15.00146 -1.590133 -0.858510 -1.414350
1.20664 16.34057 10.87240 -2.792646 2.498724 2.548168
3.83195 15.29842 12.83525 -0.645748 -0.131223 0.245958
6.87535 1.21300 16.74783 0.876950 -0.863140 0.182114
8.16576 2.78451 6.40441 1.769363 -4.844266 -1.429032
7.01204 3.81057 2.00271 -0.617604 0.314374 -1.001849
10.05597 4.15640 4.24626 0.596299 -0.108330 -0.395374
6.64694 1.48665 8.77616 0.949805 -1.122233 1.264375
9.64141 1.56160 14.56438 0.069790 0.102240 -0.376572
7.18949 3.98541 11.03482 0.117839 -0.637219 0.461746
9.97964 4.17264 12.52816 0.291248 0.349358 0.193218
6.73068 6.66290 0.02262 0.720589 -0.263485 0.603072
9.77633 6.67638 6.79534 1.765433 2.797809 -0.206055
6.05724 9.64906 1.45785 -2.160857 -1.541766 0.347277
10.02111 9.58415 5.21067 1.027443 -0.451000 0.494656
7.09504 6.38596 8.92985 -1.836836 1.506162 1.317624
8.98677 7.03024 14.35779 2.041844 -0.062269 0.733917
6.78126 9.00678 11.19234 2.136160 0.124566 0.627145
9.74152 9.99867 12.45320 0.126375 -0.290247 -0.543248
8.04865 13.04867 15.67009 2.404390 1.016341 -0.819164
10.01599 12.21673 6.76852 0.435230 -0.235609 2.793955
6.37730 16.55785 2.34527 -1.541279 0.397631 -1.315137
7.28159 1.58682 4.11729 -1.956873 -0.057262 0.034426
7.09407 13.61109 7.76602 0.348263 -1.809330 1.826496
10.46613 13.17337 13.93719 0.100651 -0.231403 0.268456
6.57981 15.69638 10.38899 0.730001 -0.895926 -0.467161
9.59259 15.91900 12.30759 0.434116 -0.345334 0.013555
12.48509 1.94922 16.78065 0.840982 1.006920 -1.361971
16.02652 1.43726 6.61602 0.292167 -0.097343 0.298944
12.97120 4.36900 2.17076 -0.667140 -0.464327 -1.624536
15.86330 3.83943 4.27435 1.271667 -0.264745 0.300097
13.43971 1.47064 8.94907 1.364263 0.178929 2.356966
15.24564 1.38138 14.75902 -0.702866 -0.527369 0.056353
12.79669 4.42563 10.67391 -0.656793 0.427883 -0.267815
14.98566 4.45668 13.25811 -2.350800 0.696315 0.230898
13.59198 7.26263 1.11648 0.645216 -0.900841 1.185623
15.95717 6.65147 5.90858 4.201991 0.592317 0.224339
12.95682 8.58033 4.06091 0.063337 4.111652 -2.360532
15.87667 9.80096 4.92902 0.587567 -0.314031 -0.978596
12.46707 7.05645 8.59713 -3.985351 2.335740 2.462497
15.51229 6.68344 15.65146 -0.397394 -0.347058 0.205831
12.18832 9.87588 10.26924 -2.324049 0.327897 -2.883201
16.31552 9.70871 14.26920 2.186499 -1.310702 2.286458
13.00970 13.74172 15.99058 1.293091 0.150134 -1.212067
15.55956 12.86919 6.47592 0.207902 0.644580 -0.041840
14.10245 14.92448 1.84044 0.245204 0.846901 -0.595983
16.05313 15.63992 4.31804 0.032205 -0.271814 -1.112965
12.71161 12.95866 8.67477 -0.678865 0.018781 0.373276
15.95940 12.85788 15.13159 0.265626 -0.364416 0.259245
12.74374 15.72344 10.85392 0.371703 0.543388 0.254909
15.55667 15.38936 12.82211 0.336983 -0.055928 -1.022067
0.33789 16.97292 1.02637 3.880308 0.427004 -0.160454
3.19672 3.00252 5.51244 3.775751 -1.131502 -0.588313
2.25888 2.50802 0.79498 -4.029458 -0.401482 0.840937
4.97351 5.57453 4.98633 -1.475630 -2.662908 1.937453
5.56001 2.98634 3.19704 -1.205093 7.013064 -0.475628
2.81819 0.57776 7.54345 0.208704 4.133425 0.331427
0.40399 2.59484 7.47835 0.052976 -3.877351 0.549145
0.91697 1.10050 10.22080 2.068605 -2.471445 -2.763395
3.98555 2.09294 12.97994 1.315746 1.949896 3.152126
3.04178 3.05427 9.23736 -3.834141 -0.946019 1.386222
4.06632 4.69243 14.77848 3.048241 3.318754 -3.332944
6.49251 4.10830 12.84355 -2.860943 -0.741803 -3.223690
3.80393 4.98180 11.62880 -0.732558 -3.934729 1.399845
2.19060 0.49651 15.28576 1.362245 2.509926 1.926925
16.54319 2.37222 15.98922 0.191986 -3.991729 -0.824686
0.42436 4.96793 0.90945 3.868577 -1.197492 -0.686729
4.81821 12.47278 4.30592 -3.004796 -1.138416 2.262788
4.24634 10.17503 1.99158 3.654424 0.762111 2.687052
2.09234 10.81480 4.20650 1.895423 -0.923823 -3.811368
3.25051 5.11075 7.45236 2.539061 3.273146 0.841301
1.46486 5.48713 9.85773 3.717105 -1.066064 -0.726197
3.10227 7.78112 14.06558 4.668965 0.007106 1.168856
4.72253 10.71469 14.65722 -3.494799 -0.024207 -2.341710
5.83587 8.26988 12.69340 -3.232644 4.639046 -1.879598
3.28444 9.89010 11.90768 -1.500203 -2.140248 3.581404
2.90948 6.54913 16.79772 -0.186991 -1.655234 -3.790526
0.31359 6.41654 15.16654 -1.784248 -0.530453 4.496096
3.34035 15.05977 5.60889 3.103185 -1.121044 -2.329575
2.45053 14.64674 0.89898 -3.931802 -0.171271 1.281279
5.13744 0.54187 5.29146 -4.356860 -0.977012 1.284513
5.28059 15.28194 3.14953 -0.468673 3.814651 1.078652
2.75514 0.01164 3.15174 0.356977 -3.839487 0.305718
2.35998 12.28361 6.13376 2.009695 2.980432 2.739459
16.83976 13.64544 7.62853 1.023613 -3.303631 -1.857821
3.09609 13.45182 13.37599 2.174799 1.431705 1.653527
4.92260 16.28377 14.17411 -3.760502 1.293995 -1.778287
4.86256 14.87259 11.14464 0.963987 2.185383 1.764285
2.21421 16.42228 12.53786 1.369614 -2.314306 -2.520349
2.05763 11.95410 16.04291 2.204185 3.624283 0.395688
16.70688 14.03700 16.42632 1.591310 -3.916515 -1.231550
6.17269 16.63438 0.51912 1.163280 3.144518 1.989016
9.56164 2.59777 5.26599 -0.714794 2.916996 4.153866
7.90296 2.31414 1.09182 -5.063915 0.406505 -4.172307
10.90859 5.49848 5.57620 -3.860712 -1.006861 0.430162
11.54376 3.33414 3.09591 0.805203 3.588555 0.248425
8.43433 4.95496 3.12442 0.263716 0.126514 0.299170
8.18505 1.43738 7.69654 -3.175347 2.411386 0.043530
5.29608 2.54062 7.91017 -1.941387 -9.988878 2.890747
5.98541 16.77021 8.90845 2.370853 1.293397 2.532928
8.83044 2.87103 13.42993 4.040928 -0.035808 0.449456
7.17919 2.09392 10.55987 -1.172739 2.851939 -2.617606
10.41310 5.75097 13.71910 -2.971173 -0.762267 -1.087487
11.67283 3.31949 11.87494 -1.220527 3.759382 -0.889793
8.97316 4.70507 11.01729 -2.115985 -2.577293 2.882657
8.15759 0.52362 15.38293 0.560584 3.900848 0.866262
6.13738 4.84033 0.50635 2.488547 2.213851 1.329102
8.95462 7.96270 5.66909 3.782382 0.312917 1.401508
6.46268 7.75860 1.65088 -0.226805 1.187648 -3.375793
10.80172 10.47319 6.67003 -2.651524 1.645583 -2.143929
11.26600 9.37685 3.68734 1.125066 -1.111365 3.877394
8.47637 5.58844 7.82085 1.405934 13.741868 7.010192
5.79166 7.00456 7.72190 1.633243 -3.576342 0.071687
6.14023 4.99956 9.87270 4.260023 -0.055843 1.180988
9.69402 8.94849 14.21183 -0.930494 -1.389894 -2.569874
7.89362 7.70044 10.21470 -3.532531 -0.215071 -0.694973
10.89262 11.70106 12.64795 -2.825319 -0.294514 2.332162
10.59801 9.00984 11.05173 0.986117 3.899660 1.723578
7.91820 10.46126 11.85812 1.486299 -3.938230 -0.072406
8.63046 6.65449 16.33675 -2.957916 0.835013 -1.848365
5.69574 7.35701 15.60593 -2.105671 -3.059198 2.262956
6.71544 2.66781 5.43008 4.184186 -2.652032 -1.821167
5.96055 1.14676 3.00645 2.975960 -6.091232 -0.674534
8.22034 12.01908 7.51694 1.084199 3.289150 -0.750303
5.12393 13.11530 7.61164 1.581443 0.583115 -2.604056
9.08645 14.33524 13.26509 4.302668 1.366919 -1.153841
7.57155 14.23240 9.61590 -3.140037 1.691957 -1.731585
10.64496 0.24077 13.45903 -4.033221 0.173272 0.021541
10.75674 15.37082 10.80055 1.577768 1.734457 3.060595
7.79955 16.73056 11.66688 0.777370 -3.533288 -1.266357
9.76732 12.43441 15.46529 -1.997596 2.101798 -2.990509
14.91932 2.59171 5.48784 3.778578 0.319530 -0.255651
13.57454 3.43572 0.49421 -3.129705 -0.781378 1.858696
16.95205 5.10730 5.28664 -3.634702 0.002133 -0.965768
0.11280 2.79314 3.14466 -0.222346 3.907653 -0.069464
14.55258 4.95504 3.27685 -0.703399 -3.983008 -1.004284
14.96983 0.54036 8.06452 -0.795704 3.738149 -1.407701
13.04184 0.66044 10.66181 0.514133 -2.357909 -2.961350
14.62333 2.52443 13.27350 2.049875 1.692539 2.911671
13.77165 3.39015 9.23145 -2.137278 -1.825073 2.390935
14.33163 5.37069 14.80920 3.263601 0.848620 -1.183081
14.17344 5.35356 11.70577 -1.146982 -4.241745 1.359310
13.59296 0.74649 15.68647 1.464367 3.877690 0.031800
10.82746 2.62479 15.86446 0.700904 -3.208682 -1.185397
12.24269 6.00464 1.66587 4.161465 -0.896812 0.486633
16.88246 8.33933 5.74036 -4.001312 0.361391 -1.705626
14.02072 8.52630 2.48406 -3.207648 -2.558377 0.582489
16.58113 11.57717 5.45155 -3.688503 -1.013074 1.460791
16.25529 9.74238 3.09478 2.542610 1.865697 3.250569
13.95978 9.60304 5.33415 1.520924 -1.419453 -3.222861
10.73080 7.61527 8.16441 -0.458261 -3.529293 -3.671742
11.62527 5.77148 9.82053 3.125189 -2.656690 -0.003609
15.02725 8.54192 15.24409 4.065250 -1.133336 -1.509773
12.60509 9.01870 8.58945 -0.819641 0.850165 3.136841
16.92261 11.20000 15.34059 -3.814395 0.307290 -2.414757
0.84625 8.80260 13.65305 -2.195484 3.265003 -1.341594
15.20648 6.41728 0.51545 -2.685105 2.495585 -2.217464
14.84002 14.33889 5.32052 3.532022 -0.567290 0.604386
13.96515 15.20049 16.92781 -1.481950 -2.714391 1.234255
16.95443 0.05643 5.49098 -3.500698 0.025557 0.084278
0.48582 14.74515 3.40791 -0.408912 4.074488 -0.515020
15.00229 16.35322 2.83712 0.292107 -3.430024 1.018879
14.04265 11.93764 7.52462 0.565324 3.648672 0.099915
11.17289 13.54710 7.61950 0.718451 -3.937469 0.258784
11.95779 11.85788 10.15368 2.115985 -1.223895 -3.111818
16.20284 13.58233 13.33155 -1.791175 2.190481 2.811899
13.62946 14.61578 9.42012 -3.520901 -1.053466 1.203156
16.26778 16.78764 14.08173 -3.379924 0.450065 -0.974394
16.34738 15.65273 11.05651 1.869202 0.661742 3.598178
13.54046 15.32462 12.63627 2.471007 0.922179 -3.196011
14.17100 12.39199 15.48254 1.829225 3.635347 -0.028676
12.02855 14.28357 14.40053 -1.307515 -3.088559 1.990731
2.78284 4.86566 2.92323 -0.282248 -2.588613 0.290941
0.65608 12.32938 1.86326 0.544217 0.557351 -0.280369
5.25644 2.11536 15.97984 0.170426 -2.252972 -0.104071
6.02138 3.96354 7.16845 -3.214333 4.825914 -0.325493
0.61377 11.31216 11.92893 4.344908 0.202030 -1.004849
4.67006 13.55912 16.06048 0.114249 0.112634 0.252735
2.13500 15.34236 9.62355 -1.311657 5.140747 1.187859
8.75051 10.79302 4.58185 0.939669 -3.818814 0.578288
8.65526 2.41171 3.14352 -0.551726 -3.100488 -0.203579
7.56287 14.92949 6.49854 1.653789 -2.228902 0.424927
11.91375 0.96168 1.27409 1.644351 -0.132792 -0.554195
12.55036 6.83122 4.65751 -7.668977 4.755468 -2.605497
13.56345 7.36663 10.09783 0.369740 -1.276890 -0.628295
13.63779 9.58082 11.42932 -3.763894 1.354992 0.777397
2.01847 3.93372 15.49011 -0.758175 1.249892 0.254936
0.80570 8.56650 10.60990 0.944446 -0.270054 1.014512
8.30550 4.36554 7.22005 3.274766 -2.329750 -0.978520
6.30914 10.13418 16.65635 -2.815572 -3.139055 -1.204925
8.18213 16.18324 2.73118 -0.210614 -1.259304 -3.348585
7.96836 16.99451 4.91095 -1.351416 2.227233 1.611622
4.06187 7.05322 9.70060 -2.019823 0.000129 -0.268495
1.30902 3.16950 11.79904 2.157962 -1.194439 -0.520789
7.41816 6.80030 13.35000 1.822274 0.765561 1.370343
4.87062 9.23915 5.07825 -1.605627 -0.113689 1.130487
2.03322 9.36878 1.27678 -1.712410 -1.570958 0.449466
15.50693 6.31109 7.96857 0.149449 -0.485139 0.575999
1.59231 7.89369 7.66969 -0.883385 -1.237352 -0.293820
1.01741 10.76800 8.69470 -0.390188 0.807823 -0.623261
2.84795 13.68664 9.03006 3.020600 -6.557973 -2.873765
7.43333 10.75477 2.64644 -1.769724 -1.153334 -2.768125
7.04530 11.97078 0.18945 2.293530 4.904553 1.835610
9.76894 12.84099 4.73654 4.308208 5.837843 0.734661
8.09424 15.12909 16.16778 1.381929 -0.955977 0.572760
15.14104 13.10797 2.18604 0.846694 0.756136 -1.177566
5.32696 9.80758 9.85269 -0.200522 1.042398 0.608039
7.01271 12.79020 13.82101 -0.763604 -2.211480 -0.218392
12.11746 14.73190 2.60707 -0.577050 2.224404 0.755783
11.72548 1.30757 7.69565 0.746969 0.119690 -1.261626
0.09998 4.74773 13.15901 -3.045844 1.570080 1.642404
14.18153 6.67660 4.84367 12.535644 -0.839231 1.387640
15.30332 10.50482 12.58187 -0.355995 0.893666 4.734823
12.78643 8.35485 16.47415 0.901911 0.641000 0.005784
11.62611 12.89989 0.35452 0.230944 0.127364 0.512253
3.26395 5.44358 2.15037 0.629160 0.155271 -0.674357
1.71054 12.45334 2.10800 1.499427 -0.648470 -0.263281
4.61899 2.40297 16.84243 0.101138 -0.221841 -0.203191
2.21846 5.58610 3.49632 -0.474680 0.265473 0.693603
0.28327 11.64725 1.10406 0.260576 -1.112132 -1.236458
5.56961 3.01355 15.45978 0.163606 0.320359 -0.247727
6.09287 8.98320 4.65325 0.714195 0.250398 -0.725383
2.26532 10.10852 0.18503 -0.253218 0.811052 -0.059449
15.02107 7.47952 8.52465 0.634373 -0.158351 -1.013387
2.44305 8.88189 7.40864 0.888016 -0.093527 0.059867
2.03928 10.47850 9.57213 0.019521 1.021364 -0.747293
3.99135 12.95746 9.12587 0.660235 -1.408311 -0.675401
6.92349 12.01262 2.87209 -0.352115 -0.583806 0.011622
7.27803 12.55128 1.33851 1.163212 2.640062 0.587873
8.51352 13.23326 4.53354 -0.354234 -0.025269 0.334188
6.98011 15.68528 15.68373 -0.362408 -0.759630 -0.428199
14.44448 12.31329 2.94829 -1.391737 -0.245652 0.812121
5.89188 10.04237 8.65229 0.841097 -0.149597 0.106886
6.86413 13.92476 13.15214 0.288498 0.856923 0.314860
11.94984 13.48888 3.04710 0.634319 -0.482543 -0.022121
10.65010 1.02262 8.42865 -0.021052 -0.125763 0.916061
0.32332 5.84755 12.42965 -0.542197 0.383035 -0.223042
13.55337 5.51588 5.13222 3.586431 -2.115649 1.832845
16.00771 10.26269 11.51409 0.772274 -0.687312 -0.287757
11.50332 8.09316 16.35612 -1.105957 -0.724774 0.570530
11.74395 11.56585 0.27072 0.377238 -0.311110 -0.742737
6.95934 4.06034 6.71729 -1.691770 0.414512 -0.747714
6.03354 3.80447 8.24528 0.964060 2.168396 0.684461
5.55148 3.11721 6.64499 -0.060368 2.043134 -2.265626
16.99735 11.46959 12.73719 -0.627313 1.113078 1.612584
1.39646 12.07320 11.96834 0.440235 0.274169 -0.112115
0.07267 11.42920 11.01888 -0.307809 0.422915 -0.898419
5.74159 13.51732 15.74968 -1.157555 0.293709 0.067659
4.29654 14.60419 16.03929 -0.003851 -0.393398 -0.166896
4.61195 13.20562 0.10296 -0.075251 0.088463 -0.099922
1.47702 14.59964 9.19230 -2.417790 1.217666 0.499114
2.52138 16.01908 8.83989 -0.072663 0.102404 0.132997
2.98564 14.90956 10.16776 -0.022127 1.819694 1.751371
7.85443 10.28074 4.28592 -0.298044 -1.215793 1.181197
8.47708 11.46151 5.33503 -1.292910 -0.217161 1.460962
9.16799 11.39351 3.75282 -0.403474 -1.689245 -0.050459
9.56747 2.38731 3.75513 -0.087704 -0.871340 -0.979326
8.81769 1.84379 2.21215 0.689180 0.153689 0.744050
8.43480 3.46538 3.00609 0.647360 0.054243 -0.093270
6.93136 15.50304 7.13263 -1.501914 0.702165 1.489539
7.35071 14.06526 5.84659 -0.450383 -0.520404 0.130870
6.95590 15.45517 5.73936 -0.225536 0.239038 -0.307411
12.62436 1.13055 2.11742 -0.390420 -0.079508 -0.423161
10.94011 1.30685 1.51345 -1.116279 0.361653 0.436682
11.90037 16.89762 1.02119 -0.103207 -0.129105 -0.120707
13.02669 6.07196 3.97021 -3.537912 0.023166 -1.857624
12.89191 6.76409 5.71794 -3.206534 0.632512 1.237917
11.45864 6.68994 4.67960 -0.827631 -0.542594 0.128037
14.07829 8.27608 9.96287 0.908021 0.504260 -0.674507
12.91705 7.42884 10.97349 -0.437268 -0.430342 -0.397432
14.24107 6.55565 10.21468 0.755709 -0.807576 0.336075
13.40462 10.09707 12.41092 -0.959778 -0.575187 -1.444139
13.81416 8.56542 11.62907 0.254237 -0.690729 0.986924
14.50789 9.99519 10.99514 -0.214455 0.300261 -1.784767
2.24683 4.21667 14.45793 -0.476223 -0.297183 0.356818
2.89115 3.58853 16.01796 0.210317 -0.109297 0.067296
1.26168 3.17830 15.50975 -0.957532 -0.254426 -0.178260
1.36680 7.62547 10.53747 -0.365376 -0.102523 0.313808
16.73840 8.35580 10.68607 -0.231063 -0.141609 0.026899
1.01793 9.07182 9.65974 -0.418061 -0.689457 0.506165
7.85954 5.13229 6.49200 -0.172500 -1.783223 -2.973555
7.69806 4.24942 8.15047 -0.067990 -2.540439 0.655536
9.44647 4.54314 7.39207 1.217552 -3.019265 -1.431809
5.64784 11.03765 16.40249 0.151495 -2.438283 -0.369131
7.35600 10.34162 16.44080 0.186019 -1.615066 -0.622199
5.95466 9.30438 16.05762 -0.225401 -0.597308 -0.488915
8.72771 15.97340 1.80703 -0.074055 -0.267956 -0.434140
8.67426 0.00931 3.20369 0.307778 -0.005605 -0.824510
8.22920 15.31243 3.37012 0.468091 -0.489963 -0.170618
9.01659 16.91821 4.70645 0.708038 -0.304981 0.605595
7.41045 16.14688 4.49725 0.137508 0.609907 0.685625
7.81501 0.05670 5.97340 0.089215 0.238548 0.559255
4.82781 6.32120 9.81844 0.183671 -0.541976 0.434145
4.45853 7.88917 9.12917 -0.323353 -0.069667 0.193283
3.67183 7.34559 10.68345 0.109487 0.180427 -0.028938
1.42480 2.08949 11.67035 0.344064 0.161254 -0.176693
1.61771 3.35986 12.84592 0.138801 -0.355033 -0.761906
0.28100 3.44933 11.61875 0.072397 -0.553825 -0.588364
6.56517 6.90057 14.04484 0.687333 0.019600 -0.591753
7.44803 7.52722 12.52006 0.740851 -0.651961 0.697813
7.42419 5.85613 12.89668 0.142780 -1.537361 -0.411138
-----------------------------------------------------------------------------------
total drift: 0.038286 0.033162 -0.051061
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.7309848997 eV
energy without entropy= -1803.6896527395 energy(sigma->0) = -1803.71720751
d Force = 0.6005987E-01[ 0.600E-01, 0.601E-01] d Energy = 0.6006695E-01-0.708E-05
d Force =-0.1029984E-01[-0.105E-01,-0.101E-01] d Ewald =-0.1029964E-01-0.196E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.52E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 179 -------------------------------------------
--------------------------------------------
Iteration 179( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 179( 2) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 179( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 179( 4) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.3656659 -507.6752295 -544.1768123 -5.3581750 -4.3338023 36.9850120
in kB -173.9357579 -165.5578554 -177.4613784 -1.7473532 -1.4132953 12.0611740
external PRESSURE = -172.3183306 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.91 kB
total pressure = -168.41 kB
Total+kin. -169.962 -161.374 -173.884 -2.223 -1.050 12.176
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12511 1.33711 16.78597 0.168515 -0.612848 0.020472
4.13503 1.63287 6.54953 -2.102886 -0.856710 -1.355032
1.37658 3.74594 1.97381 -1.160454 -0.290198 -0.682147
4.15729 4.05812 4.13448 0.938049 0.474009 1.293157
1.77541 1.76822 8.61977 -0.035886 0.938568 0.074303
4.08700 1.03115 14.66408 -0.925249 -0.748573 -1.333798
2.40393 4.12749 10.64627 0.794834 0.981941 -1.668081
4.57495 3.98517 13.03052 0.308474 -0.055299 -0.403911
1.39710 5.47913 16.38907 -1.167660 1.072693 0.670070
4.99739 5.44373 6.84165 -2.534951 1.508033 -1.100197
0.97832 10.59923 2.66096 -0.643135 -0.118217 2.270375
3.99577 10.73482 3.83884 -1.178998 1.008173 -1.817884
2.63253 6.35010 8.69388 0.753543 -2.441487 -0.126915
3.99942 6.59795 15.27457 -0.774100 0.294656 0.490496
1.39590 9.61741 12.04283 1.208374 -0.646915 1.756023
4.21350 9.19170 13.34166 -0.239342 0.341173 -0.680437
1.24107 13.26289 0.27301 -0.181979 1.181599 -0.987754
4.01127 13.25820 5.88135 -1.389047 -0.485219 -0.206208
1.52461 15.85441 2.12429 -0.300276 0.217429 -0.095499
4.09915 16.17277 4.30024 -0.304890 0.070589 -0.394298
1.48952 12.63323 7.77286 -0.658973 -0.271026 -3.220631
3.63441 12.44847 15.00146 -1.591216 -0.859895 -1.415185
1.20665 16.34057 10.87240 -2.793887 2.499427 2.548498
3.83189 15.29848 12.83528 -0.645221 -0.131813 0.245716
6.87529 1.21301 16.74785 0.878146 -0.863607 0.181834
8.16576 2.78447 6.40437 1.770217 -4.842668 -1.426795
7.01204 3.81055 2.00268 -0.616388 0.313218 -1.000758
10.05593 4.15640 4.24623 0.597224 -0.107934 -0.394684
6.64690 1.48664 8.77620 0.948671 -1.119839 1.262267
9.64138 1.56163 14.56438 0.069997 0.101854 -0.375552
7.18948 3.98542 11.03484 0.117589 -0.637385 0.461829
9.97968 4.17264 12.52815 0.290477 0.349267 0.193577
6.73068 6.66291 0.02263 0.719232 -0.264470 0.603168
9.77633 6.67642 6.79534 1.763098 2.794449 -0.204414
6.05722 9.64904 1.45788 -2.160375 -1.540177 0.346335
10.02109 9.58415 5.21072 1.028076 -0.451021 0.494988
7.09504 6.38598 8.92992 -1.835883 1.504394 1.315206
8.98673 7.03023 14.35782 2.042775 -0.062212 0.732709
6.78127 9.00677 11.19233 2.134955 0.125532 0.627633
9.74155 9.99863 12.45315 0.126023 -0.288822 -0.543508
8.04866 13.04867 15.67014 2.405558 1.017475 -0.820801
10.01599 12.21675 6.76863 0.434197 -0.235498 2.791548
6.37728 16.55784 2.34526 -1.539249 0.397624 -1.315328
7.28161 1.58684 4.11730 -1.955848 -0.059748 0.033633
7.09405 13.61102 7.76603 0.348442 -1.808960 1.826094
10.46616 13.17341 13.93714 0.101517 -0.231364 0.270038
6.57984 15.69642 10.38898 0.730330 -0.896255 -0.466114
9.59257 15.91897 12.30762 0.434542 -0.345638 0.014845
12.48509 1.94922 16.78061 0.840798 1.005609 -1.361414
16.02655 1.43724 6.61600 0.292706 -0.097700 0.298164
12.97116 4.36898 2.17073 -0.666766 -0.466180 -1.624215
15.86330 3.83942 4.27438 1.272367 -0.264540 0.300095
13.43974 1.47062 8.94904 1.364400 0.178996 2.357229
15.24564 1.38138 14.75898 -0.703876 -0.527159 0.056894
12.79669 4.42568 10.67391 -0.657648 0.428136 -0.267898
14.98565 4.45666 13.25811 -2.350843 0.695388 0.231231
13.59204 7.26265 1.11651 0.645353 -0.900946 1.186259
15.95720 6.65152 5.90861 4.200875 0.591661 0.223126
12.95683 8.58037 4.06097 0.063980 4.107343 -2.359244
15.87672 9.80091 4.92903 0.586974 -0.313472 -0.979387
12.46700 7.05650 8.59711 -3.983158 2.335216 2.461357
15.51231 6.68344 15.65143 -0.396995 -0.347193 0.205717
12.18831 9.87590 10.26922 -2.324749 0.327513 -2.882603
16.31557 9.70869 14.26918 2.186477 -1.310212 2.286883
13.00971 13.74171 15.99056 1.292210 0.150468 -1.209789
15.55956 12.86916 6.47591 0.207928 0.645537 -0.042339
14.10248 14.92447 1.84041 0.242052 0.846273 -0.595483
16.05316 15.63990 4.31808 0.030391 -0.272227 -1.115119
12.71157 12.95867 8.67481 -0.677803 0.018220 0.372808
15.95936 12.85786 15.13158 0.264629 -0.364187 0.260503
12.74376 15.72342 10.85391 0.371479 0.542805 0.255956
15.55667 15.38937 12.82212 0.337123 -0.055783 -1.021913
0.33790 16.97293 1.02641 3.880705 0.426886 -0.160954
3.19677 3.00257 5.51247 3.775325 -1.132348 -0.587934
2.25880 2.50800 0.79492 -4.029242 -0.402319 0.840525
4.97350 5.57444 4.98635 -1.475666 -2.662457 1.936366
5.55993 2.98642 3.19708 -1.205441 7.010889 -0.474680
2.81820 0.57779 7.54344 0.208918 4.133420 0.331285
0.40400 2.59476 7.47842 0.052872 -3.877226 0.549083
0.91694 1.10046 10.22078 2.068776 -2.471155 -2.762708
3.98556 2.09294 12.97998 1.315286 1.949759 3.151915
3.04175 3.05425 9.23739 -3.834019 -0.946291 1.385896
4.06634 4.69255 14.77846 3.047499 3.318344 -3.332517
6.49245 4.10830 12.84352 -2.860736 -0.741810 -3.223700
3.80388 4.98179 11.62884 -0.732339 -3.935021 1.399629
2.19063 0.49650 15.28574 1.362507 2.509701 1.926865
16.54328 2.37219 15.98918 0.192190 -3.992140 -0.824392
0.42442 4.96793 0.90946 3.867941 -1.197509 -0.686745
4.81818 12.47282 4.30598 -3.004576 -1.137913 2.262996
4.24631 10.17509 1.99164 3.654897 0.762084 2.686798
2.09236 10.81480 4.20646 1.895703 -0.923621 -3.810458
3.25051 5.11079 7.45235 2.539208 3.272709 0.841337
1.46489 5.48714 9.85776 3.716518 -1.066590 -0.725943
3.10233 7.78115 14.06556 4.669035 0.007275 1.169027
4.72254 10.71475 14.65725 -3.495115 -0.023547 -2.341572
5.83581 8.26999 12.69331 -3.230529 4.636876 -1.878334
3.28444 9.89011 11.90770 -1.500614 -2.140552 3.581613
2.90947 6.54907 16.79764 -0.186725 -1.654560 -3.789956
0.31360 6.41653 15.16665 -1.784802 -0.530081 4.494921
3.34041 15.05982 5.60887 3.102799 -1.121032 -2.329694
2.45054 14.64666 0.89900 -3.931881 -0.170229 1.281132
5.13737 0.54194 5.29146 -4.356943 -0.976941 1.284836
5.28061 15.28199 3.14949 -0.469194 3.813730 1.078745
2.75517 0.01156 3.15165 0.356720 -3.839083 0.306165
2.35995 12.28364 6.13380 2.010087 2.980227 2.739027
16.83974 13.64538 7.62853 1.023584 -3.303384 -1.857946
3.09609 13.45186 13.37600 2.174716 1.432508 1.652980
4.92259 16.28385 14.17406 -3.761426 1.293703 -1.778336
4.86260 14.87260 11.14471 0.963443 2.185734 1.763865
2.21421 16.42225 12.53780 1.369961 -2.314257 -2.519972
2.05766 11.95410 16.04294 2.204097 3.624240 0.395429
16.70694 14.03695 16.42632 1.591655 -3.916087 -1.231933
6.17271 16.63445 0.51908 1.162630 3.144077 1.988881
9.56158 2.59778 5.26609 -0.714637 2.916032 4.151804
7.90292 2.31416 1.09174 -5.063713 0.406550 -4.171189
10.90855 5.49847 5.57614 -3.861332 -1.006883 0.432228
11.54375 3.33417 3.09590 0.805990 3.588859 0.247685
8.43435 4.95496 3.12445 0.264108 0.125027 0.298834
8.18506 1.43744 7.69661 -3.175062 2.410643 0.043392
5.29608 2.54050 7.91021 -1.937783 -9.985776 2.887637
5.98546 16.77033 8.90843 2.370568 1.292149 2.533737
8.83044 2.87105 13.42997 4.040913 -0.035782 0.448948
7.17917 2.09394 10.55987 -1.173031 2.851572 -2.617911
10.41310 5.75098 13.71910 -2.970891 -0.762361 -1.087422
11.67285 3.31952 11.87493 -1.220469 3.759329 -0.890006
8.97314 4.70502 11.01728 -2.115829 -2.577068 2.882789
8.15763 0.52368 15.38293 0.560297 3.900401 0.865800
6.13740 4.84032 0.50637 2.488647 2.214955 1.328154
8.95458 7.96265 5.66911 3.782798 0.313196 1.401373
6.46270 7.75864 1.65086 -0.225862 1.187144 -3.375651
10.80170 10.47321 6.66997 -2.651111 1.644945 -2.143379
11.26599 9.37685 3.68729 1.124430 -1.111196 3.877342
8.47629 5.58854 7.82093 1.399988 13.719331 6.999916
5.79165 7.00449 7.72192 1.633820 -3.575754 0.072413
6.14019 4.99957 9.87275 4.260664 -0.055582 1.180705
9.69401 8.94845 14.21187 -0.930640 -1.390741 -2.568646
7.89360 7.70046 10.21472 -3.532305 -0.215974 -0.695397
10.89265 11.70106 12.64798 -2.825100 -0.294720 2.331322
10.59799 9.00988 11.05171 0.986329 3.899286 1.723362
7.91820 10.46121 11.85805 1.486358 -3.938360 -0.072205
8.63048 6.65447 16.33670 -2.957702 0.835737 -1.847684
5.69573 7.35696 15.60590 -2.105009 -3.058727 2.263388
6.71551 2.66781 5.43010 4.182656 -2.652189 -1.822081
5.96063 1.14663 3.00639 2.974580 -6.087100 -0.673615
8.22040 12.01902 7.51689 1.084300 3.289263 -0.749552
5.12392 13.11531 7.61161 1.581615 0.582897 -2.603714
9.08648 14.33534 13.26509 4.301645 1.367172 -1.154592
7.57153 14.23237 9.61599 -3.140162 1.692529 -1.731729
10.64493 0.24079 13.45899 -4.033331 0.173063 0.021026
10.75676 15.37077 10.80066 1.577925 1.734835 3.059590
7.79954 16.73051 11.66688 0.776963 -3.533088 -1.267053
9.76725 12.43446 15.46522 -1.997183 2.100961 -2.989721
14.91941 2.59167 5.48782 3.778316 0.319287 -0.255033
13.57450 3.43566 0.49418 -3.129155 -0.779754 1.858878
16.95203 5.10726 5.28666 -3.634472 0.001436 -0.965727
0.11289 2.79311 3.14473 -0.222670 3.907485 -0.070112
14.55257 4.95494 3.27682 -0.703494 -3.982751 -1.004022
14.96983 0.54033 8.06446 -0.796057 3.738393 -1.407236
13.04183 0.66040 10.66177 0.514269 -2.357741 -2.961990
14.62337 2.52446 13.27361 2.049835 1.692422 2.910921
13.77157 3.39017 9.23139 -2.136741 -1.825790 2.390839
14.33170 5.37069 14.80924 3.263323 0.849042 -1.183271
14.17347 5.35357 11.70577 -1.147212 -4.242179 1.359442
13.59288 0.74660 15.68647 1.465543 3.877101 0.030918
10.82748 2.62475 15.86451 0.700426 -3.207829 -1.186065
12.24270 6.00466 1.66591 4.161189 -0.896137 0.485705
16.88241 8.33927 5.74036 -4.001052 0.361895 -1.705265
14.02065 8.52638 2.48410 -3.207137 -2.558847 0.581257
16.58105 11.57723 5.45155 -3.688032 -1.013461 1.461398
16.25527 9.74240 3.09485 2.542500 1.865275 3.250874
13.95981 9.60298 5.33415 1.520503 -1.418984 -3.222878
10.73076 7.61524 8.16440 -0.458977 -3.529122 -3.671306
11.62530 5.77142 9.82053 3.125268 -2.656953 -0.002976
15.02733 8.54194 15.24409 4.065254 -1.133921 -1.509683
12.60508 9.01871 8.58945 -0.819505 0.849452 3.136876
16.92255 11.20002 15.34059 -3.813731 0.306576 -2.415372
0.84626 8.80260 13.65302 -2.195870 3.265036 -1.341384
15.20641 6.41730 0.51538 -2.685234 2.495930 -2.216812
14.84005 14.33885 5.32052 3.532321 -0.567137 0.605128
13.96512 15.20045 16.92792 -1.480476 -2.713288 1.232512
16.95440 0.05644 5.49098 -3.500436 0.025844 0.085110
0.48581 14.74524 3.40795 -0.407816 4.073963 -0.515129
15.00233 16.35313 2.83709 0.293558 -3.428562 1.019875
14.04260 11.93771 7.52464 0.565083 3.648324 0.100441
11.17289 13.54705 7.61947 0.718129 -3.937397 0.259496
11.95788 11.85791 10.15371 2.115748 -1.223689 -3.112297
16.20284 13.58238 13.33160 -1.791106 2.190800 2.810918
13.62938 14.61576 9.42009 -3.521028 -1.053182 1.203344
16.26771 16.78767 14.08166 -3.379651 0.449985 -0.974364
16.34736 15.65281 11.05651 1.869495 0.661475 3.598184
13.54047 15.32468 12.63620 2.470669 0.921931 -3.196195
14.17099 12.39202 15.48256 1.830414 3.634563 -0.029766
12.02851 14.28355 14.40054 -1.307694 -3.087862 1.988667
2.78289 4.86562 2.92326 -0.283581 -2.587508 0.289351
0.65619 12.32941 1.86326 0.545144 0.554420 -0.282960
5.25646 2.11530 15.97985 0.167960 -2.251680 -0.101805
6.02139 3.96373 7.16839 -3.221405 4.818854 -0.322606
0.61387 11.31217 11.92893 4.349877 0.201575 -1.010336
4.67001 13.55911 16.06039 0.116141 0.116437 0.255799
2.13497 15.34246 9.62358 -1.305070 5.135823 1.185726
8.75055 10.79291 4.58190 0.941501 -3.820455 0.572302
8.65530 2.41162 3.14345 -0.550239 -3.099219 -0.203118
7.56290 14.92943 6.49853 1.650135 -2.228534 0.420145
11.91380 0.96169 1.27407 1.649356 -0.133917 -0.554178
12.55017 6.83119 4.65744 -7.658239 4.748033 -2.599745
13.56347 7.36660 10.09789 0.362684 -1.279200 -0.627730
13.63775 9.58080 11.42930 -3.766927 1.359844 0.782350
2.01846 3.93370 15.49004 -0.759653 1.252534 0.255819
0.80566 8.56650 10.60994 0.944500 -0.272741 1.012389
8.30558 4.36551 7.22005 3.277958 -2.316789 -0.973667
6.30915 10.13409 16.65633 -2.817829 -3.135154 -1.204385
8.18212 16.18330 2.73115 -0.211645 -1.261816 -3.350958
7.96835 16.99441 4.91104 -1.353959 2.229521 1.608531
4.06190 7.05318 9.70066 -2.023404 0.002063 -0.268830
1.30913 3.16954 11.79897 2.158972 -1.195772 -0.516699
7.41811 6.80023 13.35004 1.823089 0.771739 1.371718
4.87068 9.23915 5.07820 -1.607462 -0.112854 1.131411
2.03325 9.36875 1.27686 -1.712425 -1.569172 0.447731
15.50691 6.31106 7.96858 0.148868 -0.480870 0.577652
1.59231 7.89369 7.66968 -0.882891 -1.236978 -0.293369
1.01738 10.76799 8.69467 -0.385946 0.807910 -0.620188
2.84802 13.68661 9.03002 3.020235 -6.550958 -2.869049
7.43333 10.75479 2.64644 -1.770296 -1.149638 -2.766120
7.04531 11.97081 0.18943 2.290782 4.899744 1.834098
9.76897 12.84101 4.73657 4.307388 5.835686 0.735552
8.09423 15.12912 16.16778 1.381104 -0.956358 0.572325
15.14101 13.10797 2.18596 0.849971 0.757628 -1.179728
5.32690 9.80757 9.85272 -0.199655 1.042460 0.606500
7.01275 12.79017 13.82104 -0.763353 -2.212923 -0.218133
12.11744 14.73193 2.60704 -0.575871 2.225467 0.755438
11.72549 1.30762 7.69564 0.746050 0.119508 -1.260828
0.09996 4.74779 13.15904 -3.042485 1.568130 1.641037
14.18162 6.67658 4.84369 12.521064 -0.840472 1.387564
15.30337 10.50483 12.58190 -0.360162 0.895077 4.735512
12.78645 8.35481 16.47416 0.902278 0.641817 0.006036
11.62616 12.89991 0.35451 0.231144 0.126052 0.511751
3.26372 5.44376 2.15033 0.629299 0.154103 -0.673438
1.71081 12.45325 2.10785 1.497470 -0.649295 -0.263888
4.61899 2.40284 16.84261 0.103020 -0.222318 -0.206389
2.21837 5.58602 3.49629 -0.474379 0.264566 0.693911
0.28379 11.64691 1.10396 0.262314 -1.109292 -1.234118
5.56954 3.01352 15.45973 0.163277 0.319935 -0.246983
6.09280 8.98322 4.65306 0.716077 0.249992 -0.726096
2.26510 10.10872 0.18514 -0.253261 0.809836 -0.058557
15.02116 7.47977 8.52469 0.635745 -0.162491 -1.014929
2.44315 8.88182 7.40869 0.887773 -0.093485 0.059849
2.03962 10.47871 9.57207 0.015671 1.021236 -0.749698
3.99153 12.95714 9.12565 0.656352 -1.404717 -0.675070
6.92342 12.01285 2.87198 -0.350284 -0.587482 0.010864
7.27809 12.55156 1.33833 1.162840 2.639333 0.587943
8.51356 13.23322 4.53353 -0.354932 -0.025059 0.334348
6.97996 15.68497 15.68367 -0.362371 -0.758982 -0.427994
14.44460 12.31328 2.94814 -1.393548 -0.247619 0.814197
5.89186 10.04240 8.65225 0.840103 -0.149871 0.108567
6.86379 13.92457 13.15206 0.288308 0.858223 0.314464
11.94994 13.48889 3.04702 0.634248 -0.483252 -0.022129
10.65016 1.02229 8.42861 -0.020555 -0.125878 0.915627
0.32298 5.84765 12.42961 -0.541746 0.382812 -0.223135
13.55386 5.51563 5.13261 3.582247 -2.106146 1.829090
16.00778 10.26272 11.51432 0.774260 -0.688544 -0.292005
11.50347 8.09284 16.35602 -1.107753 -0.725161 0.570387
11.74421 11.56586 0.27053 0.376804 -0.310571 -0.742693
6.95903 4.06029 6.71697 -1.683839 0.416422 -0.748472
6.03329 3.80490 8.24531 0.962834 2.165124 0.681171
5.55150 3.11757 6.64454 -0.061359 2.043832 -2.259405
16.99789 11.46987 12.73721 -0.633865 1.113759 1.620308
1.39664 12.07319 11.96822 0.440211 0.273060 -0.112614
0.07264 11.42943 11.01904 -0.308663 0.422767 -0.899796
5.74166 13.51742 15.74969 -1.160033 0.293941 0.067800
4.29638 14.60428 16.03954 -0.002514 -0.396804 -0.167454
4.61197 13.20546 0.10289 -0.075255 0.088829 -0.101308
1.47683 14.59989 9.19232 -2.415489 1.215571 0.498234
2.52149 16.01931 8.83997 -0.073929 0.100324 0.134435
2.98568 14.91009 10.16826 -0.024423 1.816163 1.745765
7.85440 10.28071 4.28625 -0.298970 -1.216448 1.178296
8.47699 11.46127 5.33488 -1.293347 -0.211098 1.466933
9.16802 11.39350 3.75291 -0.403839 -1.689924 -0.050279
9.56750 2.38712 3.75513 -0.087917 -0.872190 -0.978769
8.81778 1.84351 2.21213 0.688431 0.156222 0.745051
8.43525 3.46550 3.00643 0.644289 0.053431 -0.096538
6.93132 15.50296 7.13263 -1.501634 0.701361 1.488880
7.35070 14.06496 5.84669 -0.449977 -0.516950 0.132718
6.95581 15.45520 5.73922 -0.222409 0.235764 -0.303741
12.62456 1.13053 2.11743 -0.392498 -0.079776 -0.425151
10.94025 1.30705 1.51325 -1.119324 0.362386 0.438131
11.90038 16.89759 1.02113 -0.103353 -0.128066 -0.120268
13.02630 6.07172 3.96984 -3.534530 0.028187 -1.847930
12.89135 6.76439 5.71824 -3.203357 0.631036 1.227494
11.45836 6.68987 4.67977 -0.824209 -0.541289 0.125818
14.07825 8.27589 9.96288 0.911061 0.509923 -0.674542
12.91687 7.42881 10.97343 -0.436244 -0.429271 -0.397521
14.24091 6.55558 10.21483 0.757669 -0.809479 0.335852
13.40429 10.09711 12.41096 -0.957026 -0.575670 -1.446626
13.81444 8.56566 11.62930 0.254211 -0.697220 0.986738
14.50763 9.99519 10.99503 -0.209138 0.303488 -1.785408
2.24670 4.21682 14.45791 -0.475139 -0.297330 0.356075
2.89103 3.58864 16.01804 0.212315 -0.110189 0.067198
1.26169 3.17833 15.50968 -0.958450 -0.255515 -0.178255
1.36688 7.62551 10.53711 -0.366356 -0.101681 0.315900
16.73834 8.35565 10.68596 -0.230037 -0.141326 0.027018
1.01798 9.07166 9.65973 -0.418349 -0.687028 0.505472
7.85927 5.13205 6.49134 -0.165540 -1.784935 -2.961776
7.69789 4.24862 8.15054 -0.060301 -2.532024 0.649233
9.44717 4.54275 7.39170 1.202749 -3.013785 -1.430271
5.64743 11.03743 16.40219 0.157059 -2.439840 -0.366463
7.35600 10.34141 16.44053 0.185006 -1.613608 -0.621541
5.95451 9.30414 16.05785 -0.224660 -0.596717 -0.488936
8.72777 15.97344 1.80701 -0.075160 -0.268108 -0.433519
8.67448 0.00920 3.20348 0.308421 -0.002238 -0.820853
8.22919 15.31247 3.37001 0.468107 -0.490619 -0.169697
9.01655 16.91813 4.70674 0.709706 -0.305716 0.603779
7.41029 16.14692 4.49727 0.138250 0.609559 0.685202
7.81489 0.05670 5.97340 0.088557 0.238445 0.561519
4.82780 6.32125 9.81850 0.186108 -0.544669 0.434447
4.45847 7.88896 9.12894 -0.322913 -0.068306 0.194380
3.67174 7.34548 10.68351 0.110294 0.181195 -0.029979
1.42478 2.08947 11.67050 0.343276 0.161407 -0.177986
1.61812 3.35958 12.84588 0.136795 -0.352965 -0.762218
0.28118 3.44942 11.61867 0.069482 -0.552977 -0.587793
6.56524 6.90060 14.04506 0.687005 0.020458 -0.593998
7.44848 7.52687 12.51979 0.738111 -0.650801 0.699255
7.42413 5.85620 12.89677 0.142578 -1.543444 -0.412558
-----------------------------------------------------------------------------------
total drift: 0.039595 0.035916 -0.053091
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.7913050322 eV
energy without entropy= -1803.7501540494 energy(sigma->0) = -1803.77758804
d Force = 0.6033806E-01[ 0.603E-01, 0.604E-01] d Energy = 0.6032013E-01 0.179E-04
d Force =-0.1015170E-01[-0.103E-01,-0.998E-02] d Ewald =-0.1015143E-01-0.266E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.52E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 180 -------------------------------------------
--------------------------------------------
Iteration 180( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 180( 2) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 180( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 180( 4) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.4522141 -507.7556996 -544.2609689 -5.3582655 -4.3639631 36.9271505
in kB -173.9639821 -165.5840975 -177.4888227 -1.7473828 -1.4231310 12.0423048
external PRESSURE = -172.3456341 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.92 kB
total pressure = -168.42 kB
Total+kin. -169.977 -161.383 -173.902 -2.226 -1.057 12.159
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12513 1.33705 16.78599 0.168002 -0.612150 0.020568
4.13499 1.63286 6.54954 -2.100517 -0.855101 -1.353573
1.37654 3.74591 1.97381 -1.159377 -0.289922 -0.681308
4.15727 4.05813 4.13445 0.938977 0.474680 1.293746
1.77541 1.76823 8.61982 -0.035959 0.938418 0.074125
4.08695 1.03114 14.66409 -0.924614 -0.748234 -1.333670
2.40394 4.12745 10.64626 0.796113 0.984241 -1.669777
4.57489 3.98519 13.03047 0.309082 -0.054776 -0.403490
1.39712 5.47912 16.38912 -1.166945 1.071830 0.669307
4.99740 5.44370 6.84161 -2.536717 1.511012 -1.100796
0.97831 10.59925 2.66097 -0.643025 -0.116711 2.270657
3.99579 10.73484 3.83885 -1.180468 1.007445 -1.817984
2.63255 6.35015 8.69389 0.753604 -2.442992 -0.126760
3.99943 6.59798 15.27457 -0.774902 0.293366 0.489618
1.39585 9.61738 12.04280 1.209906 -0.646579 1.756480
4.21351 9.19167 13.34169 -0.239117 0.341452 -0.682075
1.24104 13.26288 0.27300 -0.183386 1.181375 -0.986966
4.01130 13.25818 5.88132 -1.389438 -0.485396 -0.205889
1.52457 15.85441 2.12426 -0.300679 0.215948 -0.094698
4.09907 16.17274 4.30023 -0.304495 0.070947 -0.394905
1.48955 12.63323 7.77281 -0.660015 -0.270259 -3.219483
3.63446 12.44850 15.00146 -1.592473 -0.861366 -1.415722
1.20667 16.34057 10.87240 -2.795063 2.500238 2.548853
3.83183 15.29853 12.83531 -0.644635 -0.132535 0.245623
6.87524 1.21302 16.74786 0.879094 -0.864104 0.181439
8.16577 2.78444 6.40432 1.770336 -4.840921 -1.424574
7.01204 3.81052 2.00265 -0.614897 0.311270 -0.999609
10.05589 4.15640 4.24621 0.598300 -0.108234 -0.393387
6.64685 1.48662 8.77625 0.947835 -1.117463 1.260339
9.64135 1.56167 14.56437 0.070328 0.101595 -0.374489
7.18947 3.98543 11.03485 0.117320 -0.637503 0.461880
9.97972 4.17264 12.52814 0.289616 0.349265 0.193905
6.73068 6.66291 0.02263 0.718233 -0.264846 0.603151
9.77632 6.67647 6.79533 1.760416 2.790672 -0.202800
6.05719 9.64903 1.45791 -2.160781 -1.539026 0.345588
10.02107 9.58414 5.21078 1.029309 -0.451843 0.495559
7.09504 6.38599 8.92999 -1.834911 1.502781 1.312886
8.98668 7.03021 14.35785 2.043678 -0.062034 0.731432
6.78128 9.00675 11.19232 2.133665 0.126463 0.628116
9.74157 9.99859 12.45310 0.125555 -0.287226 -0.543628
8.04867 13.04866 15.67019 2.408045 1.018178 -0.823333
10.01599 12.21676 6.76873 0.433036 -0.235341 2.789397
6.37725 16.55784 2.34526 -1.537399 0.397952 -1.315567
7.28162 1.58686 4.11731 -1.955354 -0.061791 0.033001
7.09402 13.61095 7.76605 0.348259 -1.808652 1.825704
10.46619 13.17345 13.93709 0.103035 -0.231219 0.272310
6.57988 15.69646 10.38897 0.730483 -0.896500 -0.464865
9.59254 15.91894 12.30764 0.434836 -0.346170 0.016389
12.48508 1.94922 16.78058 0.840221 1.003623 -1.360130
16.02659 1.43722 6.61598 0.293405 -0.098613 0.297162
12.97113 4.36896 2.17070 -0.666141 -0.467650 -1.624218
15.86330 3.83942 4.27440 1.274105 -0.262781 0.301778
13.43977 1.47060 8.94901 1.364306 0.179037 2.356941
15.24563 1.38137 14.75894 -0.705079 -0.527276 0.057604
12.79668 4.42573 10.67390 -0.658605 0.428282 -0.268157
14.98563 4.45664 13.25812 -2.350992 0.694466 0.231411
13.59210 7.26267 1.11653 0.645221 -0.900632 1.186631
15.95724 6.65158 5.90864 4.193956 0.586471 0.212778
12.95685 8.58042 4.06103 0.069108 4.095829 -2.353052
15.87677 9.80086 4.92905 0.586145 -0.313189 -0.980379
12.46693 7.05655 8.59710 -3.980760 2.334402 2.460460
15.51233 6.68345 15.65140 -0.396759 -0.347025 0.205586
12.18830 9.87591 10.26920 -2.325847 0.326876 -2.882006
16.31562 9.70868 14.26915 2.186705 -1.309422 2.287749
13.00972 13.74170 15.99053 1.291568 0.151048 -1.206653
15.55957 12.86913 6.47590 0.207928 0.647254 -0.043639
14.10252 14.92446 1.84038 0.238508 0.845201 -0.594724
16.05318 15.63989 4.31812 0.027733 -0.272557 -1.118177
12.71153 12.95868 8.67485 -0.676604 0.017651 0.372140
15.95933 12.85785 15.13156 0.262880 -0.363686 0.262649
12.74378 15.72341 10.85390 0.371238 0.542418 0.257144
15.55668 15.38937 12.82213 0.337397 -0.055972 -1.021576
0.33792 16.97293 1.02645 3.881062 0.427379 -0.161707
3.19683 3.00262 5.51250 3.774892 -1.133034 -0.587807
2.25872 2.50799 0.79487 -4.029047 -0.402822 0.840362
4.97349 5.57435 4.98637 -1.475726 -2.662080 1.935327
5.55986 2.98650 3.19712 -1.203422 7.007340 -0.475535
2.81822 0.57782 7.54343 0.209237 4.133869 0.330782
0.40401 2.59467 7.47849 0.052673 -3.876498 0.548688
0.91690 1.10042 10.22077 2.068838 -2.470300 -2.762116
3.98557 2.09294 12.98001 1.314911 1.949770 3.151879
3.04173 3.05423 9.23742 -3.833936 -0.946221 1.385383
4.06635 4.69267 14.77844 3.046881 3.317990 -3.332046
6.49239 4.10830 12.84348 -2.860508 -0.741799 -3.223740
3.80382 4.98179 11.62889 -0.731972 -3.935259 1.399435
2.19066 0.49649 15.28572 1.362615 2.509646 1.927064
16.54336 2.37216 15.98914 0.192299 -3.992375 -0.824017
0.42447 4.96793 0.90947 3.867110 -1.197502 -0.686478
4.81815 12.47286 4.30603 -3.004068 -1.137503 2.263036
4.24628 10.17514 1.99170 3.655581 0.761952 2.686508
2.09238 10.81481 4.20641 1.896171 -0.923654 -3.809385
3.25050 5.11084 7.45234 2.539346 3.272306 0.841234
1.46492 5.48715 9.85778 3.716066 -1.067044 -0.725922
3.10239 7.78118 14.06555 4.669071 0.007206 1.169533
4.72254 10.71481 14.65729 -3.495246 -0.023058 -2.341296
5.83575 8.27010 12.69323 -3.228286 4.634512 -1.876906
3.28443 9.89012 11.90771 -1.501096 -2.141034 3.581721
2.90946 6.54901 16.79756 -0.186567 -1.654010 -3.789202
0.31361 6.41653 15.16675 -1.785472 -0.529977 4.493611
3.34046 15.05987 5.60885 3.102712 -1.120963 -2.330161
2.45055 14.64659 0.89901 -3.931648 -0.168771 1.281068
5.13731 0.54202 5.29146 -4.357145 -0.976797 1.285018
5.28063 15.28203 3.14945 -0.469685 3.813671 1.078970
2.75520 0.01148 3.15156 0.356846 -3.838500 0.306651
2.35993 12.28367 6.13383 2.010444 2.979989 2.738015
16.83973 13.64533 7.62852 1.022984 -3.303254 -1.858190
3.09609 13.45190 13.37601 2.174702 1.433571 1.652541
4.92259 16.28393 14.17400 -3.762314 1.293391 -1.778228
4.86263 14.87261 11.14478 0.963749 2.186222 1.764007
2.21420 16.42221 12.53774 1.370432 -2.314027 -2.518660
2.05769 11.95411 16.04296 2.204185 3.623994 0.395036
16.70699 14.03690 16.42632 1.592039 -3.915448 -1.232457
6.17273 16.63451 0.51904 1.162231 3.144151 1.989211
9.56153 2.59779 5.26620 -0.713853 2.916541 4.148237
7.90289 2.31419 1.09165 -5.063623 0.407759 -4.169160
10.90851 5.49847 5.57609 -3.864188 -1.011905 0.433680
11.54374 3.33419 3.09588 0.804178 3.589386 0.248526
8.43437 4.95496 3.12449 0.264977 0.127172 0.299440
8.18506 1.43750 7.69669 -3.174954 2.410408 0.042777
5.29609 2.54038 7.91025 -1.933691 -9.981459 2.883479
5.98551 16.77046 8.90841 2.370357 1.290825 2.534437
8.83044 2.87108 13.43002 4.041039 -0.035707 0.448559
7.17914 2.09396 10.55987 -1.173203 2.851322 -2.618316
10.41309 5.75100 13.71909 -2.970493 -0.762514 -1.087349
11.67288 3.31956 11.87493 -1.220360 3.759239 -0.890169
8.97312 4.70497 11.01727 -2.115525 -2.576783 2.882941
8.15767 0.52374 15.38293 0.560114 3.899961 0.865590
6.13743 4.84031 0.50639 2.489313 2.214602 1.328836
8.95454 7.96261 5.66912 3.783513 0.313430 1.400764
6.46271 7.75867 1.65085 -0.224818 1.186669 -3.375424
10.80168 10.47324 6.66991 -2.650505 1.644026 -2.142787
11.26598 9.37684 3.68725 1.123601 -1.111633 3.877075
8.47622 5.58864 7.82101 1.394010 13.696514 6.989189
5.79164 7.00442 7.72195 1.634493 -3.575380 0.072840
6.14015 4.99959 9.87280 4.261386 -0.055396 1.180268
9.69399 8.94841 14.21190 -0.930688 -1.391692 -2.567652
7.89358 7.70048 10.21474 -3.531874 -0.216962 -0.695846
10.89268 11.70106 12.64800 -2.825230 -0.295258 2.330437
10.59797 9.00992 11.05169 0.986671 3.898702 1.722928
7.91819 10.46116 11.85799 1.486723 -3.938657 -0.071974
8.63051 6.65444 16.33665 -2.957348 0.836310 -1.846816
5.69573 7.35691 15.60588 -2.104345 -3.058692 2.264408
6.71559 2.66781 5.43012 4.181628 -2.652558 -1.822750
5.96071 1.14650 3.00633 2.973277 -6.082485 -0.672081
8.22045 12.01895 7.51683 1.084564 3.289251 -0.748879
5.12390 13.11531 7.61158 1.582063 0.582644 -2.603720
9.08651 14.33544 13.26508 4.300886 1.367716 -1.155416
7.57152 14.23235 9.61607 -3.139993 1.693132 -1.731929
10.64491 0.24081 13.45896 -4.033670 0.173017 0.020539
10.75678 15.37073 10.80077 1.578189 1.735249 3.058355
7.79952 16.73046 11.66687 0.776613 -3.532817 -1.267827
9.76718 12.43452 15.46515 -1.997389 2.100414 -2.989004
14.91950 2.59164 5.48781 3.777578 0.320142 -0.254779
13.57446 3.43560 0.49415 -3.128611 -0.777565 1.859364
16.95201 5.10722 5.28669 -3.631182 -0.003657 -0.966202
0.11298 2.79308 3.14481 -0.223146 3.907701 -0.070822
14.55257 4.95483 3.27679 -0.703744 -3.982223 -1.003488
14.96982 0.54031 8.06440 -0.796482 3.738624 -1.406567
13.04182 0.66036 10.66172 0.514302 -2.357466 -2.962162
14.62340 2.52449 13.27373 2.049607 1.692390 2.910054
13.77149 3.39019 9.23133 -2.136102 -1.826053 2.390690
14.33178 5.37068 14.80927 3.262725 0.849405 -1.183252
14.17349 5.35358 11.70576 -1.147384 -4.242360 1.359681
13.59281 0.74671 15.68647 1.466906 3.876926 0.029962
10.82751 2.62471 15.86455 0.699977 -3.206908 -1.186847
12.24271 6.00468 1.66595 4.160264 -0.895350 0.484823
16.88236 8.33922 5.74035 -4.000731 0.363161 -1.704705
14.02059 8.52645 2.48413 -3.206545 -2.559480 0.579754
16.58098 11.57730 5.45155 -3.687503 -1.014352 1.461889
16.25525 9.74242 3.09491 2.541897 1.864019 3.251330
13.95984 9.60291 5.33415 1.519001 -1.416768 -3.222491
10.73072 7.61520 8.16440 -0.459634 -3.528329 -3.671048
11.62532 5.77135 9.82053 3.125089 -2.656904 -0.002541
15.02740 8.54195 15.24409 4.064652 -1.134712 -1.509358
12.60508 9.01872 8.58945 -0.819356 0.848869 3.136782
16.92250 11.20004 15.34060 -3.812922 0.305331 -2.416188
0.84628 8.80261 13.65298 -2.196221 3.264591 -1.340978
15.20634 6.41733 0.51532 -2.684989 2.495873 -2.215587
14.84007 14.33882 5.32053 3.532479 -0.567505 0.606351
13.96510 15.20041 16.92804 -1.479077 -2.712139 1.230381
16.95437 0.05646 5.49098 -3.499643 0.026646 0.085969
0.48581 14.74532 3.40798 -0.406281 4.073385 -0.515403
15.00236 16.35303 2.83706 0.295550 -3.426773 1.021131
14.04254 11.93778 7.52466 0.564645 3.647639 0.101052
11.17289 13.54701 7.61945 0.717666 -3.937347 0.260299
11.95797 11.85794 10.15374 2.115460 -1.223366 -3.112783
16.20284 13.58244 13.33166 -1.791042 2.191172 2.809460
13.62930 14.61574 9.42006 -3.521096 -1.052973 1.203479
16.26763 16.78770 14.08158 -3.379302 0.450185 -0.974130
16.34734 15.65289 11.05652 1.869114 0.661171 3.598559
13.54048 15.32475 12.63613 2.470174 0.921684 -3.196449
14.17099 12.39206 15.48258 1.831942 3.633438 -0.031212
12.02847 14.28353 14.40055 -1.308418 -3.087401 1.986281
2.78295 4.86558 2.92328 -0.284930 -2.586182 0.287685
0.65631 12.32944 1.86326 0.546318 0.551143 -0.285543
5.25647 2.11525 15.97986 0.165439 -2.250267 -0.099403
6.02139 3.96392 7.16833 -3.228204 4.811561 -0.319040
0.61397 11.31219 11.92892 4.354714 0.200812 -1.015863
4.66996 13.55909 16.06031 0.118380 0.120206 0.259011
2.13495 15.34256 9.62361 -1.298458 5.131394 1.183229
8.75060 10.79280 4.58195 0.945479 -3.819878 0.565755
8.65533 2.41154 3.14338 -0.548267 -3.098390 -0.202376
7.56292 14.92937 6.49851 1.646747 -2.228239 0.415349
11.91385 0.96169 1.27406 1.654068 -0.134407 -0.554347
12.54999 6.83116 4.65737 -7.673626 4.738464 -2.591757
13.56349 7.36658 10.09794 0.355350 -1.282052 -0.627581
13.63772 9.58077 11.42927 -3.769980 1.364243 0.787374
2.01845 3.93368 15.48997 -0.760902 1.255110 0.257094
0.80561 8.56651 10.60998 0.944548 -0.275732 1.010167
8.30566 4.36548 7.22005 3.281787 -2.304096 -0.968782
6.30915 10.13399 16.65631 -2.819772 -3.130136 -1.202319
8.18212 16.18336 2.73113 -0.212640 -1.264207 -3.353514
7.96834 16.99431 4.91113 -1.356627 2.232125 1.605424
4.06193 7.05314 9.70071 -2.026939 0.003762 -0.269252
1.30923 3.16958 11.79890 2.159848 -1.196677 -0.512564
7.41806 6.80017 13.35007 1.823879 0.777814 1.373173
4.87074 9.23916 5.07814 -1.608925 -0.112255 1.132063
2.03328 9.36871 1.27694 -1.712412 -1.567977 0.446122
15.50688 6.31102 7.96860 0.147439 -0.476146 0.578777
1.59230 7.89369 7.66968 -0.882610 -1.236864 -0.293096
1.01735 10.76798 8.69464 -0.382453 0.807296 -0.617396
2.84808 13.68658 9.02999 3.019558 -6.543915 -2.864538
7.43333 10.75482 2.64643 -1.769625 -1.145895 -2.764105
7.04532 11.97085 0.18941 2.286815 4.893482 1.833297
9.76899 12.84102 4.73660 4.306048 5.831778 0.736389
8.09422 15.12916 16.16779 1.380185 -0.956610 0.572269
15.14099 13.10798 2.18587 0.853154 0.759040 -1.181756
5.32685 9.80755 9.85274 -0.198350 1.042053 0.604784
7.01280 12.79014 13.82108 -0.762891 -2.214403 -0.217758
12.11741 14.73195 2.60700 -0.575162 2.226326 0.755100
11.72549 1.30768 7.69562 0.745089 0.119755 -1.260113
0.09995 4.74784 13.15907 -3.039167 1.566218 1.639775
14.18170 6.67656 4.84371 12.527098 -0.835130 1.396381
15.30343 10.50483 12.58193 -0.364582 0.896585 4.736058
12.78646 8.35477 16.47417 0.902772 0.642119 0.006690
11.62621 12.89994 0.35449 0.230934 0.124835 0.511265
3.26350 5.44394 2.15029 0.629412 0.152920 -0.672447
1.71108 12.45316 2.10770 1.495485 -0.650211 -0.264567
4.61899 2.40270 16.84278 0.104849 -0.222736 -0.209448
2.21827 5.58593 3.49626 -0.474076 0.263728 0.694176
0.28432 11.64658 1.10385 0.264026 -1.106327 -1.231692
5.56946 3.01349 15.45968 0.163001 0.319606 -0.246279
6.09274 8.98324 4.65287 0.717877 0.249570 -0.726802
2.26487 10.10892 0.18525 -0.253291 0.808627 -0.057694
15.02126 7.48003 8.52474 0.637078 -0.166963 -1.016335
2.44324 8.88175 7.40873 0.887511 -0.093439 0.059778
2.03995 10.47892 9.57200 0.011797 1.020972 -0.752056
3.99172 12.95681 9.12542 0.652703 -1.401173 -0.674614
6.92335 12.01307 2.87188 -0.348638 -0.591096 0.010522
7.27814 12.55184 1.33816 1.162507 2.638319 0.587816
8.51359 13.23317 4.53351 -0.355927 -0.024718 0.334558
6.97980 15.68466 15.68362 -0.362551 -0.758293 -0.427781
14.44472 12.31327 2.94799 -1.395413 -0.249483 0.816162
5.89184 10.04242 8.65221 0.839193 -0.150202 0.110209
6.86345 13.92438 13.15197 0.288046 0.859602 0.314142
11.95003 13.48889 3.04694 0.634305 -0.483675 -0.022452
10.65022 1.02196 8.42857 -0.020075 -0.125913 0.915252
0.32263 5.84775 12.42957 -0.541312 0.382646 -0.223289
13.55435 5.51538 5.13300 3.579019 -2.094247 1.827158
16.00785 10.26275 11.51454 0.776337 -0.689885 -0.296495
11.50361 8.09253 16.35592 -1.109563 -0.725638 0.570285
11.74448 11.56588 0.27034 0.376370 -0.309999 -0.742669
6.95872 4.06024 6.71665 -1.675628 0.418289 -0.749384
6.03303 3.80534 8.24533 0.961512 2.161906 0.678034
5.55152 3.11794 6.64409 -0.062617 2.043729 -2.253403
16.99844 11.47015 12.73724 -0.640566 1.114423 1.628238
1.39681 12.07319 11.96810 0.440190 0.271951 -0.113056
0.07260 11.42966 11.01920 -0.309624 0.422620 -0.901313
5.74172 13.51751 15.74969 -1.162566 0.294219 0.067972
4.29621 14.60436 16.03979 -0.001147 -0.400223 -0.167972
4.61199 13.20530 0.10281 -0.075230 0.089190 -0.102667
1.47663 14.60013 9.19233 -2.413346 1.213202 0.497194
2.52159 16.01955 8.84005 -0.075127 0.098478 0.135658
2.98572 14.91063 10.16876 -0.026402 1.812264 1.740210
7.85437 10.28069 4.28658 -0.302160 -1.217479 1.174005
8.47690 11.46103 5.33473 -1.294451 -0.204399 1.473687
9.16806 11.39349 3.75299 -0.403927 -1.690224 -0.050984
9.56752 2.38692 3.75513 -0.088294 -0.873429 -0.978313
8.81787 1.84323 2.21212 0.687698 0.158688 0.746214
8.43570 3.46562 3.00677 0.641105 0.051200 -0.099906
6.93128 15.50288 7.13262 -1.501486 0.700716 1.488353
7.35070 14.06466 5.84678 -0.449622 -0.513707 0.134381
6.95571 15.45522 5.73909 -0.219447 0.232706 -0.300365
12.62475 1.13051 2.11744 -0.394965 -0.080138 -0.427657
10.94039 1.30725 1.51304 -1.121666 0.362932 0.439378
11.90038 16.89757 1.02107 -0.103468 -0.126289 -0.119585
13.02591 6.07149 3.96948 -3.530971 0.036104 -1.836436
12.89079 6.76470 5.71853 -3.203658 0.632347 1.209242
11.45808 6.68980 4.67993 -0.814014 -0.538005 0.117736
14.07821 8.27571 9.96289 0.913805 0.515176 -0.674627
12.91669 7.42878 10.97336 -0.435031 -0.428302 -0.397991
14.24074 6.55552 10.21498 0.759345 -0.811010 0.335680
13.40396 10.09715 12.41100 -0.954465 -0.575898 -1.448528
13.81471 8.56589 11.62953 0.254241 -0.704288 0.986659
14.50737 9.99520 10.99492 -0.203240 0.306926 -1.786441
2.24657 4.21696 14.45789 -0.474026 -0.297450 0.355318
2.89092 3.58875 16.01812 0.214336 -0.111095 0.067115
1.26169 3.17836 15.50961 -0.959376 -0.256645 -0.178222
1.36695 7.62556 10.53675 -0.367444 -0.100692 0.317988
16.73829 8.35551 10.68586 -0.228859 -0.141031 0.027114
1.01802 9.07149 9.65972 -0.418678 -0.684697 0.504890
7.85899 5.13182 6.49068 -0.158867 -1.786254 -2.950233
7.69772 4.24782 8.15061 -0.052513 -2.523576 0.643076
9.44788 4.54236 7.39133 1.187824 -3.008422 -1.428599
5.64701 11.03721 16.40190 0.161956 -2.440939 -0.363732
7.35600 10.34120 16.44025 0.185140 -1.611933 -0.620903
5.95437 9.30391 16.05809 -0.223795 -0.596357 -0.489594
8.72784 15.97349 1.80699 -0.076169 -0.268279 -0.433006
8.67471 0.00909 3.20328 0.309178 0.001190 -0.817144
8.22919 15.31250 3.36990 0.468121 -0.491351 -0.168749
9.01651 16.91804 4.70703 0.711726 -0.306396 0.601820
7.41013 16.14695 4.49730 0.138665 0.608861 0.684579
7.81477 0.05670 5.97340 0.087804 0.238384 0.564246
4.82778 6.32131 9.81856 0.188512 -0.547351 0.434724
4.45841 7.88875 9.12871 -0.322472 -0.066974 0.195474
3.67165 7.34537 10.68357 0.111129 0.181920 -0.031063
1.42476 2.08945 11.67066 0.342550 0.161094 -0.179354
1.61854 3.35929 12.84584 0.134962 -0.350761 -0.762004
0.28135 3.44951 11.61859 0.066075 -0.551991 -0.587314
6.56532 6.90063 14.04527 0.686588 0.021314 -0.596163
7.44893 7.52651 12.51953 0.735383 -0.649492 0.700561
7.42406 5.85626 12.89685 0.142392 -1.549620 -0.414015
-----------------------------------------------------------------------------------
total drift: 0.036653 0.039911 -0.055826
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.8519225755 eV
energy without entropy= -1803.8112652570 energy(sigma->0) = -1803.83837014
d Force = 0.6061345E-01[ 0.606E-01, 0.607E-01] d Energy = 0.6061754E-01-0.409E-05
d Force =-0.1001221E-01[-0.102E-01,-0.984E-02] d Ewald =-0.1001176E-01-0.449E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.52E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 181 -------------------------------------------
--------------------------------------------
Iteration 181( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 181( 2) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 181( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 181( 4) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.4975112 -507.7944362 -544.3292668 -5.3671375 -4.3618414 36.9306244
in kB -173.9787539 -165.5967299 -177.5110953 -1.7502760 -1.4224391 12.0434376
external PRESSURE = -172.3621931 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.94 kB
total pressure = -168.42 kB
Total+kin. -169.979 -161.378 -173.915 -2.232 -1.055 12.162
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12514 1.33698 16.78600 0.167500 -0.611528 0.020624
4.13495 1.63286 6.54955 -2.097868 -0.853490 -1.351465
1.37650 3.74588 1.97381 -1.158787 -0.289992 -0.680432
4.15725 4.05814 4.13442 0.940820 0.474034 1.293905
1.77541 1.76823 8.61987 -0.036749 0.938328 0.074367
4.08690 1.03113 14.66409 -0.924013 -0.748116 -1.333612
2.40394 4.12741 10.64625 0.796892 0.985130 -1.670767
4.57483 3.98520 13.03041 0.309577 -0.054242 -0.403182
1.39713 5.47911 16.38916 -1.167086 1.071747 0.667764
4.99742 5.44368 6.84157 -2.538033 1.513412 -1.100888
0.97829 10.59927 2.66097 -0.643144 -0.115890 2.271378
3.99581 10.73486 3.83885 -1.181602 1.007079 -1.818339
2.63258 6.35019 8.69389 0.753622 -2.444483 -0.126593
3.99944 6.59801 15.27456 -0.775031 0.292197 0.488801
1.39580 9.61735 12.04277 1.211202 -0.645971 1.756953
4.21352 9.19163 13.34172 -0.239176 0.341757 -0.683750
1.24102 13.26287 0.27298 -0.184059 1.181297 -0.986421
4.01133 13.25817 5.88129 -1.390137 -0.485650 -0.205310
1.52454 15.85441 2.12423 -0.300764 0.214877 -0.093962
4.09899 16.17272 4.30022 -0.304363 0.071358 -0.395247
1.48957 12.63323 7.77276 -0.658971 -0.269475 -3.217406
3.63450 12.44852 15.00146 -1.593954 -0.862709 -1.416672
1.20669 16.34057 10.87241 -2.795491 2.501370 2.547233
3.83177 15.29859 12.83533 -0.644368 -0.133141 0.245189
6.87519 1.21303 16.74787 0.880281 -0.864191 0.181266
8.16577 2.78440 6.40428 1.771892 -4.839638 -1.422162
7.01204 3.81049 2.00263 -0.613518 0.311154 -0.998587
10.05585 4.15640 4.24619 0.598696 -0.108227 -0.393506
6.64680 1.48661 8.77629 0.946596 -1.114876 1.257915
9.64132 1.56171 14.56437 0.070115 0.101225 -0.374037
7.18947 3.98544 11.03486 0.117156 -0.637766 0.461885
9.97976 4.17264 12.52812 0.289284 0.349629 0.193965
6.73069 6.66292 0.02264 0.717849 -0.265525 0.603221
9.77632 6.67652 6.79533 1.757183 2.787982 -0.201362
6.05717 9.64901 1.45794 -2.158827 -1.537386 0.344551
10.02106 9.58414 5.21083 1.029951 -0.451681 0.494665
7.09504 6.38600 8.93006 -1.833871 1.500689 1.310400
8.98664 7.03020 14.35788 2.044239 -0.062160 0.731392
6.78129 9.00674 11.19231 2.132306 0.127075 0.628708
9.74160 9.99855 12.45305 0.125081 -0.286845 -0.543327
8.04868 13.04866 15.67024 2.407518 1.019199 -0.823174
10.01599 12.21678 6.76883 0.432292 -0.235330 2.786125
6.37723 16.55784 2.34526 -1.535697 0.398061 -1.315518
7.28163 1.58688 4.11732 -1.954146 -0.064072 0.032374
7.09400 13.61088 7.76607 0.348047 -1.807756 1.824958
10.46622 13.17349 13.93704 0.103321 -0.231295 0.273661
6.57991 15.69650 10.38896 0.730593 -0.896698 -0.463938
9.59251 15.91890 12.30766 0.435161 -0.346177 0.016791
12.48508 1.94923 16.78055 0.840434 1.002927 -1.359452
16.02662 1.43719 6.61595 0.293243 -0.099303 0.296958
12.97110 4.36894 2.17067 -0.666590 -0.468268 -1.623515
15.86329 3.83941 4.27442 1.272149 -0.265573 0.300493
13.43979 1.47057 8.94898 1.363542 0.178991 2.355970
15.24563 1.38136 14.75890 -0.705604 -0.526821 0.057836
12.79668 4.42578 10.67389 -0.658859 0.427595 -0.268991
14.98561 4.45662 13.25813 -2.347865 0.695147 0.231917
13.59216 7.26269 1.11656 0.644549 -0.900280 1.186484
15.95728 6.65163 5.90867 4.201073 0.592838 0.224605
12.95686 8.58046 4.06109 0.062796 4.102937 -2.359894
15.87682 9.80082 4.92906 0.585832 -0.311735 -0.981660
12.46685 7.05659 8.59709 -3.980347 2.335067 2.463092
15.51235 6.68346 15.65137 -0.396700 -0.346772 0.205904
12.18829 9.87592 10.26917 -2.325022 0.325012 -2.881795
16.31567 9.70867 14.26913 2.185952 -1.307927 2.286709
13.00973 13.74169 15.99051 1.291144 0.151213 -1.204582
15.55958 12.86910 6.47589 0.208070 0.648472 -0.044357
14.10255 14.92444 1.84035 0.236602 0.844874 -0.593799
16.05320 15.63987 4.31816 0.026462 -0.272716 -1.119547
12.71149 12.95869 8.67488 -0.675293 0.017527 0.371439
15.95930 12.85783 15.13155 0.262861 -0.363828 0.263959
12.74380 15.72340 10.85390 0.371121 0.542903 0.257552
15.55668 15.38938 12.82214 0.337474 -0.055872 -1.021989
0.33793 16.97294 1.02648 3.881355 0.427520 -0.162292
3.19689 3.00267 5.51253 3.774491 -1.133590 -0.587780
2.25864 2.50798 0.79482 -4.028585 -0.403170 0.840319
4.97347 5.57425 4.98640 -1.476095 -2.661614 1.933907
5.55979 2.98658 3.19716 -1.205296 7.005948 -0.473735
2.81823 0.57785 7.54341 0.209762 4.133678 0.330453
0.40402 2.59459 7.47855 0.052983 -3.876316 0.548655
0.91687 1.10038 10.22075 2.068729 -2.469424 -2.762152
3.98558 2.09295 12.98004 1.314435 1.949550 3.151664
3.04170 3.05421 9.23745 -3.833666 -0.946432 1.385015
4.06636 4.69279 14.77842 3.046065 3.317421 -3.331441
6.49233 4.10829 12.84345 -2.860175 -0.741831 -3.223584
3.80377 4.98178 11.62894 -0.731593 -3.935374 1.399238
2.19070 0.49647 15.28569 1.362804 2.509463 1.926928
16.54344 2.37213 15.98910 0.192193 -3.992635 -0.823782
0.42453 4.96793 0.90948 3.866756 -1.197664 -0.686080
4.81812 12.47290 4.30609 -3.003711 -1.137243 2.263110
4.24625 10.17520 1.99176 3.655883 0.761894 2.686437
2.09240 10.81481 4.20636 1.896697 -0.923556 -3.808445
3.25049 5.11089 7.45234 2.539723 3.271873 0.840941
1.46496 5.48716 9.85780 3.715851 -1.067511 -0.725722
3.10244 7.78120 14.06553 4.668913 0.007291 1.169726
4.72254 10.71486 14.65732 -3.495349 -0.022582 -2.341279
5.83568 8.27021 12.69315 -3.226011 4.632389 -1.875699
3.28443 9.89013 11.90772 -1.501284 -2.141193 3.581780
2.90944 6.54895 16.79748 -0.186425 -1.653488 -3.788360
0.31362 6.41652 15.16685 -1.785456 -0.529446 4.494388
3.34052 15.05992 5.60883 3.102401 -1.120811 -2.330284
2.45057 14.64651 0.89903 -3.931552 -0.167649 1.280800
5.13725 0.54210 5.29147 -4.357109 -0.976650 1.285273
5.28065 15.28208 3.14942 -0.469712 3.812700 1.078907
2.75523 0.01140 3.15148 0.356847 -3.837879 0.307137
2.35990 12.28369 6.13386 2.010975 2.979870 2.737121
16.83971 13.64527 7.62851 1.022840 -3.303005 -1.858157
3.09610 13.45195 13.37602 2.174586 1.433769 1.652313
4.92259 16.28400 14.17395 -3.762746 1.293239 -1.777852
4.86266 14.87262 11.14485 0.963120 2.186416 1.763338
2.21420 16.42218 12.53769 1.370525 -2.313760 -2.518065
2.05773 11.95412 16.04299 2.204096 3.623826 0.394715
16.70705 14.03685 16.42631 1.592033 -3.914909 -1.233041
6.17275 16.63458 0.51900 1.161722 3.143626 1.989224
9.56147 2.59780 5.26630 -0.714217 2.915666 4.146276
7.90286 2.31421 1.09156 -5.063251 0.407017 -4.168662
10.90848 5.49846 5.57603 -3.861422 -1.006814 0.432414
11.54374 3.33421 3.09587 0.805743 3.589552 0.247226
8.43438 4.95496 3.12452 0.265012 0.123711 0.299003
8.18507 1.43756 7.69677 -3.175071 2.409715 0.042486
5.29610 2.54026 7.91028 -1.930738 -9.980280 2.881693
5.98555 16.77059 8.90838 2.370046 1.289517 2.534836
8.83044 2.87111 13.43007 4.041041 -0.035978 0.448411
7.17912 2.09398 10.55986 -1.173540 2.850871 -2.618491
10.41308 5.75102 13.71908 -2.970160 -0.762904 -1.087448
11.67290 3.31959 11.87492 -1.220513 3.759188 -0.889907
8.97310 4.70492 11.01725 -2.115467 -2.576519 2.883166
8.15771 0.52380 15.38293 0.560065 3.899907 0.865167
6.13745 4.84030 0.50642 2.488868 2.215728 1.327562
8.95450 7.96257 5.66914 3.783902 0.313575 1.401281
6.46272 7.75870 1.65083 -0.224960 1.186079 -3.374975
10.80165 10.47326 6.66984 -2.650187 1.643873 -2.141721
11.26598 9.37683 3.68721 1.123282 -1.111428 3.878301
8.47614 5.58873 7.82109 1.388392 13.673606 6.978776
5.79164 7.00435 7.72197 1.635178 -3.574566 0.073535
6.14011 4.99960 9.87285 4.262131 -0.054924 1.179867
9.69398 8.94837 14.21193 -0.930794 -1.391881 -2.567790
7.89357 7.70050 10.21476 -3.531621 -0.217760 -0.696404
10.89272 11.70107 12.64802 -2.825019 -0.294995 2.329735
10.59796 9.00996 11.05167 0.986528 3.898726 1.722982
7.91818 10.46110 11.85792 1.486851 -3.938494 -0.071970
8.63054 6.65441 16.33660 -2.957352 0.836412 -1.846722
5.69572 7.35687 15.60585 -2.104361 -3.058162 2.264414
6.71567 2.66782 5.43014 4.180448 -2.653015 -1.824210
5.96079 1.14637 3.00626 2.972440 -6.079083 -0.671393
8.22051 12.01889 7.51678 1.084790 3.289314 -0.748099
5.12389 13.11532 7.61155 1.582934 0.582410 -2.603755
9.08653 14.33554 13.26508 4.300074 1.367574 -1.155902
7.57151 14.23232 9.61616 -3.139836 1.693399 -1.732286
10.64488 0.24083 13.45892 -4.033595 0.172998 0.020560
10.75680 15.37068 10.80087 1.578030 1.735239 3.057626
7.79950 16.73041 11.66686 0.776650 -3.532640 -1.268028
9.76711 12.43457 15.46508 -1.996683 2.099991 -2.988589
14.91959 2.59161 5.48779 3.777855 0.320610 -0.254521
13.57442 3.43554 0.49412 -3.128271 -0.776801 1.859086
16.95198 5.10719 5.28671 -3.635663 0.003249 -0.965915
0.11307 2.79305 3.14488 -0.223025 3.907988 -0.071690
14.55256 4.95472 3.27676 -0.703131 -3.981666 -1.002999
14.96981 0.54028 8.06434 -0.796131 3.738829 -1.405996
13.04181 0.66032 10.66168 0.514452 -2.357845 -2.961602
14.62343 2.52452 13.27385 2.049362 1.691883 2.909548
13.77141 3.39022 9.23127 -2.135423 -1.826022 2.391143
14.33185 5.37068 14.80931 3.262179 0.849481 -1.183367
14.17351 5.35359 11.70575 -1.147557 -4.242633 1.360136
13.59273 0.74683 15.68646 1.467598 3.876385 0.029280
10.82753 2.62468 15.86460 0.699753 -3.206328 -1.187300
12.24271 6.00470 1.66599 4.160446 -0.895906 0.484525
16.88231 8.33917 5.74035 -4.000553 0.361464 -1.704754
14.02052 8.52653 2.48417 -3.205733 -2.560172 0.580145
16.58090 11.57736 5.45155 -3.687135 -1.015092 1.462543
16.25522 9.74244 3.09498 2.542192 1.863503 3.251845
13.95988 9.60284 5.33415 1.519645 -1.419680 -3.222298
10.73068 7.61517 8.16439 -0.458515 -3.528295 -3.671165
11.62535 5.77128 9.82053 3.125169 -2.656382 -0.002779
15.02748 8.54196 15.24410 4.064758 -1.135174 -1.509512
12.60508 9.01873 8.58945 -0.819503 0.848737 3.136937
16.92244 11.20006 15.34060 -3.812278 0.305180 -2.416421
0.84629 8.80262 13.65295 -2.196256 3.264434 -1.340829
15.20627 6.41735 0.51526 -2.684267 2.495809 -2.215013
14.84010 14.33878 5.32053 3.532929 -0.567690 0.606978
13.96508 15.20037 16.92816 -1.478112 -2.711221 1.228637
16.95434 0.05647 5.49098 -3.498913 0.026724 0.086417
0.48580 14.74541 3.40802 -0.405348 4.072933 -0.515534
15.00239 16.35294 2.83703 0.296408 -3.425887 1.021341
14.04249 11.93785 7.52468 0.564279 3.647261 0.101712
11.17289 13.54696 7.61943 0.717098 -3.937619 0.261119
11.95807 11.85797 10.15378 2.115140 -1.223232 -3.113140
16.20284 13.58250 13.33171 -1.791079 2.191371 2.808473
13.62922 14.61572 9.42003 -3.521077 -1.053205 1.203833
16.26756 16.78773 14.08151 -3.379048 0.450254 -0.973925
16.34732 15.65297 11.05653 1.868986 0.660669 3.598901
13.54049 15.32481 12.63605 2.469935 0.921272 -3.196360
14.17099 12.39209 15.48260 1.832504 3.633208 -0.032226
12.02843 14.28351 14.40056 -1.308484 -3.086868 1.984634
2.78301 4.86554 2.92331 -0.286282 -2.584349 0.286147
0.65643 12.32947 1.86326 0.547160 0.548001 -0.288030
5.25649 2.11519 15.97986 0.163009 -2.248944 -0.097138
6.02140 3.96411 7.16827 -3.235507 4.804763 -0.317501
0.61407 11.31221 11.92892 4.360314 0.201486 -1.020677
4.66991 13.55908 16.06022 0.120320 0.124032 0.262031
2.13492 15.34267 9.62364 -1.294252 5.130181 1.186168
8.75065 10.79270 4.58201 0.943721 -3.825115 0.560851
8.65536 2.41145 3.14331 -0.546792 -3.097066 -0.202055
7.56294 14.92931 6.49850 1.642752 -2.227890 0.410683
11.91390 0.96170 1.27404 1.658660 -0.135632 -0.554367
12.54980 6.83113 4.65730 -7.625605 4.733291 -2.587995
13.56350 7.36655 10.09799 0.348992 -1.284921 -0.627025
13.63768 9.58075 11.42925 -3.777139 1.369997 0.790856
2.01845 3.93367 15.48990 -0.762262 1.257631 0.258240
0.80557 8.56651 10.61002 0.944760 -0.278407 1.007946
8.30573 4.36544 7.22005 3.284368 -2.290015 -0.963976
6.30916 10.13390 16.65629 -2.822494 -3.127716 -1.204218
8.18212 16.18342 2.73110 -0.213304 -1.267065 -3.355860
7.96833 16.99421 4.91122 -1.359257 2.234479 1.602169
4.06196 7.05310 9.70077 -2.030363 0.005715 -0.269683
1.30934 3.16963 11.79883 2.161371 -1.201601 -0.509750
7.41800 6.80011 13.35010 1.824779 0.783887 1.374251
4.87080 9.23917 5.07809 -1.610641 -0.111736 1.133105
2.03332 9.36868 1.27702 -1.712401 -1.566474 0.444530
15.50686 6.31099 7.96861 0.145570 -0.472480 0.580185
1.59230 7.89368 7.66967 -0.882074 -1.236420 -0.292951
1.01733 10.76796 8.69461 -0.378462 0.807341 -0.614449
2.84815 13.68654 9.02996 3.024056 -6.544411 -2.861031
7.43333 10.75484 2.64643 -1.772682 -1.141842 -2.761739
7.04533 11.97089 0.18940 2.286078 4.890281 1.830990
9.76902 12.84103 4.73663 4.305874 5.832273 0.737517
8.09421 15.12920 16.16779 1.379492 -0.956910 0.571398
15.14097 13.10798 2.18579 0.856094 0.760605 -1.183909
5.32680 9.80754 9.85277 -0.197354 1.042131 0.603142
7.01284 12.79012 13.82111 -0.762604 -2.215423 -0.217686
12.11738 14.73197 2.60697 -0.574312 2.226871 0.754674
11.72549 1.30773 7.69561 0.744486 0.119892 -1.259119
0.09993 4.74789 13.15909 -3.041411 1.566963 1.637644
14.18179 6.67654 4.84373 12.482931 -0.847665 1.382655
15.30348 10.50484 12.58196 -0.366091 0.896739 4.740434
12.78648 8.35473 16.47418 0.904208 0.642425 0.007047
11.62626 12.89996 0.35448 0.230950 0.123545 0.510574
3.26327 5.44412 2.15025 0.629411 0.151702 -0.671214
1.71136 12.45307 2.10755 1.493247 -0.650940 -0.265133
4.61900 2.40257 16.84296 0.106743 -0.223171 -0.212583
2.21818 5.58585 3.49623 -0.473719 0.263030 0.694404
0.28485 11.64624 1.10375 0.265750 -1.103444 -1.229263
5.56938 3.01346 15.45963 0.162704 0.319213 -0.245481
6.09268 8.98326 4.65268 0.719722 0.249126 -0.727483
2.26464 10.10912 0.18536 -0.253313 0.807299 -0.056755
15.02136 7.48028 8.52479 0.638406 -0.170611 -1.018203
2.44334 8.88168 7.40878 0.887174 -0.093449 0.059786
2.04029 10.47914 9.57194 0.007984 1.020867 -0.754439
3.99190 12.95648 9.12519 0.646425 -1.399008 -0.675877
6.92328 12.01330 2.87177 -0.346737 -0.594759 0.009155
7.27820 12.55212 1.33799 1.162107 2.638098 0.588303
8.51362 13.23313 4.53350 -0.356030 -0.024905 0.334616
6.97964 15.68435 15.68356 -0.361854 -0.757777 -0.427438
14.44484 12.31326 2.94784 -1.397148 -0.251453 0.818216
5.89181 10.04244 8.65217 0.838239 -0.150470 0.111845
6.86311 13.92419 13.15189 0.287971 0.860644 0.313664
11.95013 13.48890 3.04686 0.634198 -0.484106 -0.022438
10.65028 1.02163 8.42854 -0.019499 -0.125974 0.914923
0.32228 5.84786 12.42953 -0.541427 0.381463 -0.222173
13.55484 5.51513 5.13339 3.573322 -2.088381 1.820771
16.00792 10.26278 11.51477 0.778121 -0.690783 -0.300161
11.50375 8.09221 16.35582 -1.110985 -0.726108 0.570045
11.74475 11.56589 0.27015 0.375989 -0.309048 -0.742549
6.95841 4.06019 6.71633 -1.667886 0.420344 -0.750111
6.03277 3.80578 8.24536 0.960346 2.158467 0.674284
5.55154 3.11831 6.64363 -0.063291 2.045434 -2.246778
16.99899 11.47043 12.73727 -0.646305 1.114874 1.634857
1.39699 12.07318 11.96798 0.440361 0.270606 -0.113935
0.07256 11.42989 11.01936 -0.310573 0.422510 -0.902641
5.74179 13.51760 15.74970 -1.164743 0.294385 0.068124
4.29605 14.60444 16.04004 0.000112 -0.403567 -0.168569
4.61200 13.20514 0.10274 -0.075217 0.089507 -0.103957
1.47643 14.60038 9.19235 -2.408986 1.213022 0.497619
2.52169 16.01979 8.84013 -0.076716 0.095725 0.137866
2.98576 14.91116 10.16926 -0.032370 1.810916 1.732828
7.85433 10.28066 4.28691 -0.300026 -1.217920 1.173056
8.47681 11.46079 5.33458 -1.294035 -0.198987 1.478851
9.16809 11.39348 3.75308 -0.404417 -1.691205 -0.050038
9.56754 2.38672 3.75512 -0.088507 -0.874183 -0.977604
8.81796 1.84295 2.21211 0.686967 0.161225 0.747174
8.43615 3.46574 3.00711 0.638149 0.050873 -0.103171
6.93123 15.50280 7.13262 -1.501054 0.699372 1.487335
7.35069 14.06436 5.84687 -0.449397 -0.509992 0.136586
6.95561 15.45524 5.73896 -0.215946 0.229330 -0.296427
12.62495 1.13048 2.11745 -0.397475 -0.080485 -0.430060
10.94053 1.30744 1.51284 -1.124058 0.363422 0.440754
11.90038 16.89754 1.02101 -0.103709 -0.124745 -0.119033
13.02552 6.07126 3.96912 -3.527749 0.036419 -1.829529
12.89023 6.76501 5.71883 -3.195057 0.626336 1.210587
11.45779 6.68973 4.68010 -0.821167 -0.539766 0.124290
14.07817 8.27552 9.96289 0.916790 0.521143 -0.674949
12.91650 7.42875 10.97330 -0.434116 -0.427338 -0.398006
14.24058 6.55546 10.21513 0.761382 -0.813148 0.335400
13.40362 10.09719 12.41104 -0.951467 -0.577251 -1.452834
13.81498 8.56613 11.62977 0.254121 -0.710655 0.986478
14.50712 9.99520 10.99481 -0.198501 0.310207 -1.786454
2.24644 4.21710 14.45787 -0.472917 -0.297576 0.354517
2.89080 3.58886 16.01820 0.216373 -0.112026 0.067038
1.26170 3.17839 15.50955 -0.960286 -0.257796 -0.178189
1.36703 7.62560 10.53639 -0.368377 -0.099910 0.320076
16.73824 8.35536 10.68575 -0.227928 -0.140740 0.027224
1.01807 9.07133 9.65971 -0.418933 -0.682187 0.504126
7.85872 5.13158 6.49002 -0.151573 -1.788262 -2.938213
7.69755 4.24702 8.15068 -0.044906 -2.515178 0.636563
9.44859 4.54197 7.39095 1.173291 -3.002742 -1.427205
5.64660 11.03698 16.40160 0.168236 -2.442704 -0.361217
7.35600 10.34099 16.43998 0.182313 -1.610661 -0.620135
5.95422 9.30367 16.05833 -0.223348 -0.595548 -0.488695
8.72790 15.97354 1.80697 -0.077249 -0.268465 -0.432334
8.67493 0.00898 3.20308 0.309748 0.004381 -0.813478
8.22919 15.31254 3.36979 0.468196 -0.491858 -0.167982
9.01647 16.91795 4.70732 0.713279 -0.307110 0.600038
7.40997 16.14699 4.49732 0.139337 0.608458 0.684219
7.81465 0.05671 5.97340 0.087205 0.238239 0.566341
4.82776 6.32136 9.81863 0.190888 -0.549965 0.435004
4.45835 7.88854 9.12848 -0.322044 -0.065660 0.196582
3.67156 7.34527 10.68363 0.111944 0.182652 -0.032213
1.42474 2.08943 11.67081 0.343012 0.162947 -0.180941
1.61895 3.35901 12.84579 0.131970 -0.348541 -0.763737
0.28153 3.44960 11.61851 0.066244 -0.551805 -0.585964
6.56539 6.90066 14.04549 0.686232 0.022181 -0.598310
7.44939 7.52616 12.51926 0.732608 -0.648256 0.701818
7.42399 5.85633 12.89694 0.142174 -1.555619 -0.415449
-----------------------------------------------------------------------------------
total drift: 0.040765 0.039214 -0.055642
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.9128173454 eV
energy without entropy= -1803.8725934252 energy(sigma->0) = -1803.89940937
d Force = 0.6088893E-01[ 0.608E-01, 0.610E-01] d Energy = 0.6089477E-01-0.584E-05
d Force =-0.9881477E-02[-0.101E-01,-0.971E-02] d Ewald =-0.9881757E-02 0.280E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.53E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 182 -------------------------------------------
--------------------------------------------
Iteration 182( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 182( 2) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 182( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 182( 4) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.5799044 -507.8650814 -544.4198978 -5.3672124 -4.3807329 36.8831654
in kB -174.0056232 -165.6197680 -177.5406510 -1.7503004 -1.4285998 12.0279608
external PRESSURE = -172.3886807 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.95 kB
total pressure = -168.44 kB
Total+kin. -169.993 -161.383 -173.935 -2.235 -1.059 12.148
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12516 1.33692 16.78602 0.167527 -0.610613 0.020203
4.13490 1.63285 6.54956 -2.095093 -0.852279 -1.349676
1.37646 3.74585 1.97381 -1.158357 -0.290376 -0.680098
4.15724 4.05814 4.13438 0.941903 0.473986 1.294650
1.77541 1.76824 8.61992 -0.037573 0.937973 0.074511
4.08685 1.03112 14.66410 -0.923546 -0.748066 -1.333302
2.40395 4.12737 10.64624 0.797936 0.986650 -1.672115
4.57476 3.98522 13.03036 0.310162 -0.054057 -0.402642
1.39714 5.47910 16.38921 -1.167294 1.071066 0.666219
4.99744 5.44365 6.84153 -2.539297 1.515835 -1.101107
0.97828 10.59929 2.66097 -0.642852 -0.116123 2.272593
3.99583 10.73488 3.83885 -1.181878 1.007179 -1.819195
2.63260 6.35023 8.69390 0.753327 -2.446071 -0.126225
3.99945 6.59804 15.27455 -0.774777 0.291182 0.488023
1.39575 9.61732 12.04273 1.212151 -0.645337 1.757626
4.21353 9.19160 13.34175 -0.239487 0.341910 -0.685276
1.24099 13.26287 0.27296 -0.183334 1.181678 -0.986943
4.01136 13.25816 5.88127 -1.390482 -0.485618 -0.204729
1.52451 15.85441 2.12420 -0.299830 0.215107 -0.093739
4.09891 16.17270 4.30022 -0.303784 0.071540 -0.395459
1.48959 12.63323 7.77271 -0.657360 -0.268822 -3.215344
3.63455 12.44855 15.00146 -1.594630 -0.863478 -1.417754
1.20671 16.34057 10.87241 -2.796127 2.502615 2.545593
3.83171 15.29864 12.83536 -0.643916 -0.133335 0.245008
6.87514 1.21304 16.74789 0.880505 -0.864215 0.180993
8.16578 2.78436 6.40423 1.772462 -4.838447 -1.419261
7.01204 3.81047 2.00260 -0.611537 0.310139 -0.997766
10.05581 4.15640 4.24617 0.598960 -0.108592 -0.392342
6.64675 1.48660 8.77634 0.946263 -1.112820 1.255594
9.64129 1.56174 14.56436 0.069443 0.100614 -0.374204
7.18946 3.98544 11.03488 0.117118 -0.638376 0.461813
9.97979 4.17263 12.52811 0.289381 0.350180 0.194082
6.73069 6.66292 0.02264 0.719356 -0.264474 0.603386
9.77632 6.67656 6.79532 1.753451 2.785550 -0.200561
6.05714 9.64899 1.45798 -2.157641 -1.537321 0.343640
10.02104 9.58413 5.21089 1.031893 -0.452499 0.493387
7.09504 6.38601 8.93013 -1.832501 1.498278 1.307712
8.98659 7.03018 14.35791 2.044329 -0.062778 0.732795
6.78130 9.00673 11.19230 2.131219 0.127253 0.629594
9.74162 9.99851 12.45300 0.124332 -0.287683 -0.542433
8.04869 13.04865 15.67029 2.407741 1.019659 -0.823982
10.01598 12.21680 6.76893 0.431925 -0.235892 2.784221
6.37720 16.55784 2.34526 -1.535238 0.398398 -1.315866
7.28165 1.58690 4.11732 -1.953511 -0.065820 0.032132
7.09397 13.61081 7.76608 0.348040 -1.806902 1.824151
10.46626 13.17353 13.93698 0.101583 -0.231839 0.273988
6.57995 15.69654 10.38895 0.730970 -0.896856 -0.463106
9.59249 15.91887 12.30768 0.435785 -0.345687 0.015962
12.48508 1.94923 16.78051 0.841142 1.003790 -1.360101
16.02666 1.43717 6.61593 0.292316 -0.099609 0.298084
12.97107 4.36892 2.17065 -0.666488 -0.465780 -1.623369
15.86329 3.83941 4.27444 1.272593 -0.264709 0.301433
13.43982 1.47055 8.94895 1.362122 0.178723 2.355024
15.24563 1.38135 14.75886 -0.705190 -0.525726 0.057339
12.79667 4.42583 10.67389 -0.659003 0.426417 -0.270043
14.98559 4.45660 13.25814 -2.347877 0.695251 0.232596
13.59221 7.26271 1.11658 0.643247 -0.899684 1.185617
15.95731 6.65168 5.90869 4.196883 0.589851 0.219106
12.95687 8.58051 4.06115 0.063301 4.096160 -2.358287
15.87687 9.80077 4.92908 0.584038 -0.311846 -0.981532
12.46678 7.05664 8.59708 -3.978523 2.334674 2.463852
15.51237 6.68347 15.65134 -0.397685 -0.346235 0.207086
12.18828 9.87594 10.26915 -2.324461 0.324253 -2.881949
16.31572 9.70866 14.26911 2.185037 -1.308576 2.286414
13.00974 13.74167 15.99049 1.290677 0.150929 -1.204732
15.55958 12.86907 6.47588 0.208438 0.648560 -0.043333
14.10259 14.92443 1.84032 0.236811 0.845876 -0.593468
16.05322 15.63986 4.31821 0.027483 -0.272690 -1.118509
12.71145 12.95870 8.67492 -0.674393 0.018266 0.371115
15.95926 12.85781 15.13154 0.265063 -0.364274 0.263579
12.74383 15.72339 10.85389 0.370900 0.543909 0.257123
15.55669 15.38939 12.82215 0.337208 -0.055026 -1.023130
0.33795 16.97294 1.02652 3.881182 0.427096 -0.162427
3.19694 3.00271 5.51256 3.774109 -1.133794 -0.588058
2.25855 2.50796 0.79477 -4.028119 -0.403426 0.840405
4.97346 5.57416 4.98642 -1.476564 -2.660798 1.932732
5.55971 2.98666 3.19720 -1.203132 7.001926 -0.474939
2.81825 0.57788 7.54340 0.210055 4.133762 0.330134
0.40402 2.59451 7.47862 0.053457 -3.875671 0.548276
0.91684 1.10035 10.22074 2.068931 -2.467890 -2.761866
3.98559 2.09295 12.98008 1.314058 1.949697 3.151377
3.04168 3.05419 9.23748 -3.833366 -0.946280 1.384549
4.06637 4.69291 14.77840 3.045315 3.317120 -3.330996
6.49227 4.10829 12.84342 -2.859980 -0.741795 -3.223580
3.80372 4.98177 11.62898 -0.731132 -3.935486 1.399012
2.19073 0.49646 15.28567 1.362794 2.509279 1.926905
16.54352 2.37211 15.98906 0.191771 -3.992863 -0.823385
0.42459 4.96793 0.90949 3.866394 -1.197615 -0.685444
4.81809 12.47294 4.30615 -3.003582 -1.137290 2.263187
4.24622 10.17525 1.99182 3.655693 0.761922 2.686835
2.09243 10.81482 4.20632 1.896532 -0.923553 -3.808000
3.25049 5.11094 7.45233 2.540020 3.271761 0.840769
1.46499 5.48717 9.85782 3.715574 -1.067765 -0.725848
3.10250 7.78123 14.06552 4.668939 0.007417 1.169992
4.72255 10.71492 14.65736 -3.495541 -0.021975 -2.341135
5.83562 8.27031 12.69306 -3.223627 4.630416 -1.874637
3.28442 9.89014 11.90774 -1.501119 -2.141618 3.581760
2.90943 6.54889 16.79740 -0.186217 -1.652852 -3.787347
0.31363 6.41651 15.16696 -1.785084 -0.529523 4.493270
3.34057 15.05997 5.60881 3.101930 -1.120818 -2.330448
2.45058 14.64643 0.89904 -3.932208 -0.167310 1.280573
5.13718 0.54218 5.29147 -4.357135 -0.976380 1.285437
5.28066 15.28213 3.14938 -0.469567 3.812520 1.078904
2.75526 0.01132 3.15139 0.356233 -3.837569 0.307424
2.35988 12.28372 6.13390 2.011247 2.979511 2.735845
16.83969 13.64521 7.62850 1.022162 -3.302564 -1.858796
3.09610 13.45199 13.37603 2.174571 1.434121 1.651990
4.92259 16.28408 14.17389 -3.763241 1.292737 -1.777748
4.86270 14.87263 11.14492 0.962939 2.186448 1.763232
2.21420 16.42215 12.53763 1.370980 -2.313556 -2.516892
2.05776 11.95412 16.04302 2.203512 3.623714 0.395111
16.70710 14.03679 16.42631 1.590908 -3.914666 -1.232966
6.17277 16.63465 0.51896 1.161776 3.143326 1.989492
9.56142 2.59781 5.26640 -0.713531 2.916508 4.141692
7.90282 2.31424 1.09148 -5.062859 0.408040 -4.166393
10.90844 5.49845 5.57598 -3.864040 -1.011046 0.431476
11.54373 3.33423 3.09586 0.803348 3.588744 0.248333
8.43440 4.95496 3.12456 0.265440 0.125447 0.300291
8.18507 1.43762 7.69684 -3.175504 2.409695 0.041519
5.29610 2.54014 7.91032 -1.926890 -9.975555 2.877419
5.98560 16.77072 8.90836 2.369665 1.288155 2.535526
8.83043 2.87114 13.43011 4.041260 -0.036325 0.448541
7.17909 2.09401 10.55986 -1.173928 2.850814 -2.618582
10.41307 5.75103 13.71907 -2.969917 -0.763420 -1.087828
11.67293 3.31963 11.87492 -1.220826 3.759219 -0.889432
8.97309 4.70486 11.01724 -2.115598 -2.576053 2.883325
8.15775 0.52385 15.38294 0.560354 3.899385 0.865125
6.13748 4.84030 0.50644 2.489025 2.214089 1.329228
8.95446 7.96253 5.66915 3.783915 0.313200 1.402527
6.46273 7.75873 1.65081 -0.226309 1.185598 -3.374609
10.80163 10.47328 6.66978 -2.649736 1.643677 -2.140083
11.26597 9.37683 3.68716 1.123696 -1.110032 3.879628
8.47607 5.58883 7.82118 1.382909 13.650507 6.967619
5.79163 7.00429 7.72199 1.635490 -3.573732 0.073926
6.14007 4.99962 9.87290 4.262597 -0.054458 1.179531
9.69397 8.94833 14.21197 -0.930861 -1.391352 -2.569100
7.89355 7.70052 10.21477 -3.531584 -0.217924 -0.696611
10.89275 11.70107 12.64805 -2.824951 -0.294245 2.329821
10.59794 9.01000 11.05165 0.986181 3.898747 1.723217
7.91817 10.46105 11.85786 1.487054 -3.938262 -0.072064
8.63057 6.65439 16.33654 -2.957890 0.835971 -1.847473
5.69571 7.35682 15.60582 -2.104987 -3.058171 2.264557
6.71574 2.66782 5.43016 4.179150 -2.653258 -1.824958
5.96086 1.14624 3.00620 2.971105 -6.074102 -0.669976
8.22057 12.01882 7.51672 1.084587 3.289149 -0.747120
5.12388 13.11532 7.61153 1.584094 0.582058 -2.604423
9.08656 14.33563 13.26507 4.300193 1.366942 -1.155686
7.57150 14.23230 9.61624 -3.139828 1.693556 -1.732218
10.64486 0.24086 13.45888 -4.033611 0.172780 0.021062
10.75682 15.37063 10.80098 1.577517 1.734903 3.057528
7.79949 16.73036 11.66685 0.776258 -3.532464 -1.268120
9.76704 12.43463 15.46501 -1.995113 2.100102 -2.988473
14.91967 2.59158 5.48778 3.777621 0.320679 -0.254882
13.57438 3.43549 0.49409 -3.128545 -0.777627 1.859037
16.95196 5.10715 5.28673 -3.633188 0.000378 -0.966487
0.11316 2.79303 3.14496 -0.223100 3.907947 -0.072734
14.55255 4.95462 3.27673 -0.702832 -3.982081 -1.002485
14.96980 0.54025 8.06428 -0.795130 3.738671 -1.406067
13.04180 0.66028 10.66163 0.514619 -2.358195 -2.960546
14.62346 2.52455 13.27397 2.049006 1.691082 2.909184
13.77133 3.39024 9.23120 -2.134520 -1.825221 2.391627
14.33192 5.37067 14.80934 3.261730 0.849052 -1.183997
14.17354 5.35359 11.70575 -1.147622 -4.242624 1.360563
13.59266 0.74694 15.68646 1.467430 3.875466 0.029667
10.82756 2.62464 15.86465 0.700289 -3.206600 -1.186904
12.24272 6.00471 1.66603 4.160975 -0.897632 0.484350
16.88226 8.33911 5.74035 -3.999381 0.363041 -1.704763
14.02046 8.52661 2.48421 -3.204409 -2.559817 0.579898
16.58083 11.57743 5.45155 -3.686646 -1.015249 1.462347
16.25520 9.74246 3.09505 2.542528 1.863512 3.251499
13.95991 9.60278 5.33415 1.519984 -1.417157 -3.221714
10.73064 7.61513 8.16438 -0.458625 -3.528027 -3.671189
11.62538 5.77121 9.82053 3.124928 -2.655618 -0.002446
15.02755 8.54198 15.24410 4.064676 -1.134913 -1.509801
12.60508 9.01874 8.58945 -0.819650 0.848430 3.136961
16.92238 11.20008 15.34060 -3.812180 0.305979 -2.416088
0.84630 8.80263 13.65292 -2.196004 3.264248 -1.340630
15.20620 6.41737 0.51519 -2.682563 2.495013 -2.214146
14.84012 14.33874 5.32053 3.532765 -0.567253 0.605954
13.96505 15.20033 16.92828 -1.478315 -2.711180 1.228857
16.95431 0.05648 5.49098 -3.498705 0.026189 0.085795
0.48579 14.74550 3.40805 -0.406093 4.072505 -0.515611
15.00243 16.35284 2.83700 0.294987 -3.426358 1.020689
14.04244 11.93792 7.52470 0.564190 3.646595 0.101561
11.17289 13.54692 7.61940 0.716735 -3.937637 0.261471
11.95816 11.85800 10.15381 2.114405 -1.223589 -3.113013
16.20284 13.58256 13.33176 -1.791567 2.191013 2.808625
13.62914 14.61570 9.42000 -3.520719 -1.053579 1.204151
16.26749 16.78776 14.08144 -3.379034 0.450044 -0.973274
16.34730 15.65305 11.05653 1.868567 0.660065 3.599706
13.54050 15.32488 12.63598 2.469967 0.920525 -3.195435
14.17098 12.39212 15.48261 1.831431 3.634023 -0.031809
12.02839 14.28349 14.40057 -1.307783 -3.087186 1.985547
2.78306 4.86549 2.92334 -0.287428 -2.582050 0.284552
0.65655 12.32949 1.86326 0.547590 0.544448 -0.290566
5.25651 2.11514 15.97987 0.160649 -2.247501 -0.094963
6.02140 3.96430 7.16820 -3.242596 4.797841 -0.313904
0.61417 11.31223 11.92891 4.365423 0.201171 -1.025700
4.66987 13.55907 16.06013 0.122312 0.127565 0.265075
2.13489 15.34277 9.62367 -1.291705 5.133160 1.190920
8.75070 10.79259 4.58206 0.946484 -3.824978 0.555016
8.65539 2.41136 3.14324 -0.544412 -3.097066 -0.201251
7.56297 14.92925 6.49848 1.639468 -2.227472 0.405871
11.91394 0.96171 1.27402 1.662578 -0.137801 -0.553348
12.54961 6.83110 4.65724 -7.625803 4.724025 -2.580030
13.56352 7.36652 10.09804 0.342017 -1.287895 -0.626500
13.63765 9.58073 11.42923 -3.782315 1.374754 0.795259
2.01844 3.93365 15.48982 -0.763450 1.260257 0.259536
0.80552 8.56651 10.61006 0.944923 -0.281377 1.005701
8.30581 4.36541 7.22005 3.287797 -2.277034 -0.958990
6.30917 10.13380 16.65627 -2.825215 -3.122409 -1.202825
8.18212 16.18348 2.73108 -0.212955 -1.269814 -3.358222
7.96832 16.99411 4.91131 -1.361979 2.237055 1.598706
4.06199 7.05305 9.70082 -2.033653 0.007544 -0.270038
1.30944 3.16967 11.79876 2.162729 -1.203346 -0.505822
7.41795 6.80005 13.35013 1.825723 0.789940 1.375064
4.87086 9.23917 5.07804 -1.612220 -0.111555 1.134013
2.03335 9.36864 1.27710 -1.712692 -1.564776 0.443078
15.50683 6.31095 7.96863 0.144392 -0.468102 0.581918
1.59230 7.89368 7.66966 -0.881350 -1.236364 -0.292913
1.01730 10.76795 8.69459 -0.374889 0.806965 -0.611770
2.84822 13.68651 9.02993 3.030992 -6.548821 -2.858071
7.43333 10.75486 2.64642 -1.772910 -1.137103 -2.759342
7.04534 11.97093 0.18938 2.282685 4.884324 1.829123
9.76904 12.84105 4.73666 4.305138 5.829349 0.737554
8.09419 15.12923 16.16779 1.379470 -0.957144 0.571127
15.14095 13.10798 2.18570 0.857627 0.761741 -1.185927
5.32675 9.80753 9.85279 -0.195896 1.042006 0.601287
7.01289 12.79009 13.82114 -0.761912 -2.216794 -0.217433
12.11735 14.73199 2.60694 -0.573772 2.226128 0.754590
11.72550 1.30779 7.69559 0.744136 0.120372 -1.258897
0.09991 4.74795 13.15912 -3.038889 1.565436 1.636353
14.18188 6.67652 4.84375 12.476921 -0.846037 1.385969
15.30354 10.50485 12.58199 -0.369361 0.897866 4.742944
12.78650 8.35470 16.47420 0.906473 0.643147 0.006945
11.62630 12.89998 0.35447 0.231271 0.121567 0.510105
3.26304 5.44430 2.15020 0.629598 0.150668 -0.670142
1.71163 12.45298 2.10740 1.490391 -0.651502 -0.265728
4.61900 2.40243 16.84314 0.108573 -0.223582 -0.215602
2.21809 5.58577 3.49620 -0.473476 0.262677 0.694719
0.28537 11.64590 1.10365 0.267710 -1.100462 -1.226687
5.56930 3.01343 15.45958 0.162501 0.318912 -0.244740
6.09262 8.98327 4.65248 0.721475 0.248655 -0.728217
2.26441 10.10932 0.18547 -0.253242 0.805920 -0.055899
15.02146 7.48054 8.52483 0.639770 -0.174785 -1.019604
2.44343 8.88161 7.40883 0.886947 -0.093334 0.059777
2.04062 10.47935 9.57187 0.004124 1.020656 -0.756790
3.99208 12.95615 9.12496 0.639426 -1.397677 -0.677688
6.92321 12.01353 2.87167 -0.345615 -0.598532 0.008881
7.27826 12.55241 1.33781 1.161946 2.637022 0.588163
8.51365 13.23308 4.53349 -0.356780 -0.024550 0.334537
6.97949 15.68404 15.68350 -0.361764 -0.756921 -0.427071
14.44495 12.31325 2.94769 -1.398762 -0.253336 0.820158
5.89179 10.04247 8.65213 0.837380 -0.150767 0.113446
6.86278 13.92401 13.15180 0.287929 0.861920 0.313194
11.95022 13.48891 3.04678 0.633852 -0.484080 -0.022113
10.65033 1.02131 8.42850 -0.018896 -0.126017 0.914472
0.32194 5.84796 12.42949 -0.541107 0.381024 -0.222053
13.55534 5.51488 5.13378 3.569527 -2.077854 1.817824
16.00799 10.26282 11.51500 0.780101 -0.691733 -0.304283
11.50389 8.09190 16.35572 -1.111972 -0.726577 0.569586
11.74501 11.56590 0.26996 0.375559 -0.307454 -0.742182
6.95809 4.06014 6.71601 -1.659612 0.422280 -0.751101
6.03252 3.80622 8.24539 0.959002 2.155191 0.671144
5.55155 3.11868 6.64318 -0.064674 2.045061 -2.240835
16.99953 11.47071 12.73730 -0.652385 1.115346 1.641951
1.39717 12.07318 11.96786 0.440392 0.269329 -0.114550
0.07252 11.43012 11.01952 -0.311398 0.422328 -0.903834
5.74186 13.51770 15.74971 -1.167116 0.294521 0.068305
4.29589 14.60453 16.04030 0.001451 -0.406984 -0.169188
4.61202 13.20499 0.10267 -0.075112 0.089816 -0.105381
1.47623 14.60062 9.19237 -2.404588 1.213064 0.498099
2.52180 16.02003 8.84020 -0.078201 0.093424 0.139839
2.98580 14.91170 10.16977 -0.039144 1.810296 1.725138
7.85430 10.28063 4.28725 -0.302465 -1.218925 1.169217
8.47671 11.46056 5.33444 -1.295044 -0.192355 1.485269
9.16812 11.39347 3.75316 -0.404763 -1.691920 -0.050356
9.56757 2.38652 3.75512 -0.089011 -0.875441 -0.976978
8.81805 1.84267 2.21210 0.686136 0.163603 0.748156
8.43660 3.46586 3.00744 0.635003 0.048754 -0.106623
6.93118 15.50272 7.13261 -1.500756 0.698469 1.486667
7.35068 14.06406 5.84697 -0.449217 -0.506683 0.138420
6.95552 15.45527 5.73883 -0.212927 0.225998 -0.292724
12.62515 1.13046 2.11746 -0.400140 -0.080996 -0.432264
10.94067 1.30764 1.51264 -1.126117 0.363628 0.442207
11.90038 16.89751 1.02095 -0.104197 -0.123220 -0.118473
13.02513 6.07102 3.96875 -3.524306 0.042668 -1.818909
12.88966 6.76532 5.71913 -3.193475 0.625851 1.196175
11.45751 6.68966 4.68027 -0.814910 -0.537392 0.119188
14.07814 8.27533 9.96290 0.919548 0.526577 -0.675054
12.91632 7.42872 10.97323 -0.432930 -0.426392 -0.398299
14.24042 6.55539 10.21528 0.763054 -0.814793 0.335284
13.40329 10.09722 12.41108 -0.948695 -0.578045 -1.455767
13.81526 8.56636 11.63000 0.253995 -0.717158 0.986367
14.50686 9.99521 10.99469 -0.193328 0.313551 -1.786958
2.24631 4.21725 14.45785 -0.471837 -0.297702 0.353756
2.89068 3.58897 16.01828 0.218379 -0.112986 0.066920
1.26170 3.17842 15.50948 -0.961140 -0.258836 -0.178149
1.36710 7.62564 10.53603 -0.369405 -0.099046 0.322191
16.73818 8.35522 10.68565 -0.226754 -0.140448 0.027347
1.01811 9.07116 9.65971 -0.419254 -0.679748 0.503495
7.85844 5.13134 6.48935 -0.144904 -1.789592 -2.926588
7.69738 4.24621 8.15075 -0.037200 -2.506849 0.630307
9.44930 4.54157 7.39058 1.158373 -2.997238 -1.425565
5.64619 11.03676 16.40130 0.173125 -2.443717 -0.358449
7.35601 10.34077 16.43970 0.181530 -1.609065 -0.619366
5.95407 9.30343 16.05856 -0.222544 -0.595225 -0.489212
8.72797 15.97358 1.80695 -0.078133 -0.268741 -0.432220
8.67515 0.00887 3.20287 0.310518 0.007868 -0.809686
8.22919 15.31257 3.36968 0.468215 -0.492592 -0.167095
9.01643 16.91787 4.70761 0.715382 -0.307747 0.598168
7.40980 16.14702 4.49735 0.139788 0.607786 0.683692
7.81454 0.05671 5.97340 0.086558 0.238115 0.568719
4.82775 6.32141 9.81869 0.193264 -0.552586 0.435285
4.45829 7.88832 9.12825 -0.321625 -0.064408 0.197705
3.67147 7.34516 10.68369 0.112764 0.183360 -0.033322
1.42472 2.08941 11.67096 0.342496 0.163319 -0.182373
1.61937 3.35873 12.84575 0.129934 -0.346316 -0.764050
0.28171 3.44968 11.61842 0.063554 -0.550948 -0.585308
6.56546 6.90069 14.04570 0.685830 0.023048 -0.600332
7.44984 7.52580 12.51899 0.729794 -0.646982 0.702923
7.42393 5.85639 12.89703 0.141946 -1.561553 -0.416893
-----------------------------------------------------------------------------------
total drift: 0.038236 0.038577 -0.054246
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.9739667851 eV
energy without entropy= -1803.9338591637 energy(sigma->0) = -1803.96059758
d Force = 0.6116491E-01[ 0.611E-01, 0.612E-01] d Energy = 0.6114944E-01 0.155E-04
d Force =-0.9760274E-02[-0.993E-02,-0.959E-02] d Ewald =-0.9760092E-02-0.183E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.53E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 183 -------------------------------------------
--------------------------------------------
Iteration 183( 1) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 183( 2) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 183( 3) number of electron 1312.0000263 magnetization
--------------------------------------------
Iteration 183( 4) number of electron 1312.0000263 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.6449966 -507.9487274 -544.4844886 -5.3599137 -4.3896712 36.8865170
in kB -174.0268503 -165.6470458 -177.5617147 -1.7479202 -1.4315147 12.0290538
external PRESSURE = -172.4118703 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.96 kB
total pressure = -168.45 kB
Total+kin. -170.002 -161.393 -173.947 -2.236 -1.060 12.151
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12517 1.33685 16.78603 0.167618 -0.609231 0.019596
4.13486 1.63284 6.54957 -2.092240 -0.851020 -1.347588
1.37641 3.74582 1.97380 -1.158026 -0.290616 -0.679748
4.15722 4.05815 4.13435 0.943669 0.472802 1.294627
1.77541 1.76825 8.61997 -0.037986 0.937488 0.074246
4.08680 1.03111 14.66410 -0.923130 -0.748164 -1.332853
2.40395 4.12732 10.64623 0.798913 0.987488 -1.673238
4.57470 3.98523 13.03031 0.310608 -0.053978 -0.402037
1.39715 5.47909 16.38925 -1.168067 1.070584 0.664657
4.99746 5.44363 6.84149 -2.540130 1.517893 -1.101288
0.97826 10.59931 2.66098 -0.642465 -0.117329 2.274384
3.99585 10.73490 3.83886 -1.181573 1.007482 -1.819762
2.63263 6.35028 8.69391 0.753031 -2.447603 -0.126155
3.99947 6.59806 15.27455 -0.774428 0.290017 0.487468
1.39570 9.61729 12.04270 1.213014 -0.644672 1.758187
4.21354 9.19157 13.34178 -0.239985 0.342033 -0.686909
1.24096 13.26286 0.27294 -0.182025 1.182346 -0.988197
4.01139 13.25815 5.88124 -1.390742 -0.485303 -0.204410
1.52448 15.85440 2.12417 -0.298457 0.216283 -0.093605
4.09883 16.17268 4.30021 -0.303098 0.071505 -0.395312
1.48962 12.63323 7.77266 -0.659282 -0.267848 -3.214475
3.63459 12.44858 15.00145 -1.595146 -0.864023 -1.419379
1.20673 16.34057 10.87242 -2.797786 2.503121 2.547015
3.83165 15.29870 12.83539 -0.643451 -0.133287 0.244656
6.87509 1.21305 16.74790 0.881264 -0.864131 0.180990
8.16578 2.78433 6.40419 1.774004 -4.837414 -1.416399
7.01204 3.81044 2.00257 -0.610106 0.310609 -0.997020
10.05577 4.15640 4.24615 0.599264 -0.107559 -0.391998
6.64670 1.48658 8.77639 0.945274 -1.110657 1.252976
9.64125 1.56178 14.56435 0.068586 0.099766 -0.374502
7.18945 3.98545 11.03489 0.117086 -0.639085 0.461657
9.97983 4.17263 12.52810 0.289618 0.350658 0.194165
6.73069 6.66293 0.02264 0.720225 -0.264583 0.603744
9.77631 6.67661 6.79532 1.750703 2.783294 -0.199986
6.05712 9.64898 1.45801 -2.154966 -1.536544 0.342746
10.02102 9.58413 5.21094 1.033127 -0.452391 0.492080
7.09504 6.38603 8.93020 -1.831007 1.495667 1.304871
8.98655 7.03017 14.35794 2.044608 -0.063502 0.734358
6.78130 9.00672 11.19229 2.130216 0.127418 0.630415
9.74165 9.99847 12.45295 0.123744 -0.288703 -0.541767
8.04870 13.04865 15.67033 2.405968 1.020626 -0.823204
10.01598 12.21682 6.76903 0.431641 -0.236448 2.781831
6.37718 16.55784 2.34526 -1.534669 0.398501 -1.316045
7.28166 1.58693 4.11733 -1.952735 -0.067686 0.031621
7.09395 13.61074 7.76610 0.348492 -1.806283 1.823850
10.46629 13.17357 13.93693 0.099152 -0.232428 0.273519
6.57998 15.69658 10.38894 0.731434 -0.897123 -0.462516
9.59246 15.91883 12.30770 0.436547 -0.344955 0.014640
12.48508 1.94924 16.78048 0.842336 1.005397 -1.361461
16.02670 1.43715 6.61591 0.291271 -0.099325 0.299670
12.97103 4.36890 2.17062 -0.667154 -0.464151 -1.622640
15.86328 3.83940 4.27446 1.271915 -0.265390 0.300621
13.43984 1.47053 8.94892 1.360930 0.178402 2.354670
15.24563 1.38135 14.75882 -0.704430 -0.524382 0.056644
12.79666 4.42587 10.67388 -0.659068 0.425371 -0.271002
14.98557 4.45658 13.25814 -2.346376 0.695723 0.233504
13.59227 7.26274 1.11661 0.642168 -0.899574 1.184910
15.95735 6.65173 5.90872 4.198526 0.591882 0.223616
12.95689 8.58055 4.06121 0.059102 4.097057 -2.361884
15.87692 9.80073 4.92909 0.582462 -0.311676 -0.981168
12.46670 7.05669 8.59707 -3.977267 2.334678 2.464688
15.51239 6.68348 15.65131 -0.398287 -0.346024 0.208262
12.18827 9.87595 10.26913 -2.323488 0.323680 -2.882376
16.31577 9.70864 14.26909 2.183775 -1.309290 2.285264
13.00975 13.74166 15.99047 1.290070 0.150479 -1.206123
15.55959 12.86905 6.47586 0.209083 0.647945 -0.041003
14.10262 14.92442 1.84029 0.237790 0.847681 -0.593700
16.05324 15.63985 4.31825 0.029527 -0.272727 -1.116291
12.71141 12.95871 8.67496 -0.673651 0.019038 0.371030
15.95923 12.85780 15.13152 0.267998 -0.364956 0.262073
12.74385 15.72337 10.85388 0.370724 0.544592 0.256505
15.55669 15.38939 12.82216 0.336827 -0.053745 -1.024599
0.33796 16.97295 1.02656 3.880825 0.426233 -0.162221
3.19700 3.00276 5.51259 3.773545 -1.133923 -0.588071
2.25847 2.50795 0.79472 -4.027547 -0.403660 0.840551
4.97345 5.57406 4.98644 -1.476983 -2.659786 1.931257
5.55964 2.98675 3.19724 -1.205220 7.000681 -0.472843
2.81826 0.57791 7.54339 0.210471 4.134325 0.329620
0.40403 2.59443 7.47869 0.053641 -3.875269 0.547651
0.91681 1.10031 10.22072 2.069713 -2.468211 -2.761641
3.98560 2.09295 12.98011 1.313713 1.950000 3.151046
3.04165 3.05417 9.23752 -3.833266 -0.945887 1.384288
4.06639 4.69303 14.77839 3.044509 3.316721 -3.330494
6.49221 4.10828 12.84338 -2.859639 -0.741645 -3.223546
3.80367 4.98177 11.62903 -0.730792 -3.935404 1.398640
2.19076 0.49645 15.28565 1.362802 2.509113 1.926883
16.54361 2.37208 15.98902 0.191235 -3.993132 -0.822945
0.42464 4.96793 0.90950 3.865876 -1.197448 -0.684694
4.81806 12.47298 4.30621 -3.003806 -1.137721 2.263086
4.24619 10.17531 1.99188 3.655204 0.761755 2.687161
2.09245 10.81483 4.20627 1.895966 -0.923517 -3.807753
3.25048 5.11098 7.45232 2.540103 3.271571 0.840500
1.46502 5.48718 9.85785 3.715510 -1.068008 -0.725976
3.10256 7.78125 14.06550 4.668818 0.007622 1.170064
4.72255 10.71498 14.65739 -3.495906 -0.021485 -2.341085
5.83556 8.27042 12.69298 -3.221300 4.628509 -1.873754
3.28442 9.89015 11.90775 -1.500950 -2.142199 3.582010
2.90942 6.54882 16.79732 -0.185912 -1.651983 -3.786163
0.31363 6.41651 15.16706 -1.784844 -0.529212 4.493294
3.34063 15.06002 5.60879 3.101353 -1.120642 -2.330898
2.45059 14.64636 0.89906 -3.933302 -0.167427 1.280386
5.13712 0.54225 5.29147 -4.356901 -0.975834 1.285736
5.28068 15.28218 3.14934 -0.469233 3.811976 1.078700
2.75528 0.01124 3.15131 0.355212 -3.837344 0.307573
2.35986 12.28375 6.13393 2.011619 2.979135 2.735653
16.83967 13.64515 7.62849 1.021101 -3.302551 -1.860109
3.09610 13.45203 13.37604 2.174618 1.433978 1.652221
4.92258 16.28416 14.17383 -3.763723 1.292379 -1.777565
4.86273 14.87265 11.14499 0.962631 2.186778 1.763188
2.21419 16.42211 12.53757 1.371232 -2.313407 -2.516468
2.05779 11.95413 16.04305 2.202612 3.623723 0.395897
16.70715 14.03674 16.42630 1.589743 -3.914570 -1.232518
6.17279 16.63472 0.51892 1.161700 3.142740 1.989660
9.56136 2.59782 5.26650 -0.713489 2.915043 4.139610
7.90279 2.31426 1.09139 -5.062231 0.407218 -4.165902
10.90840 5.49844 5.57592 -3.862027 -1.008019 0.432910
11.54372 3.33425 3.09585 0.805390 3.587506 0.246952
8.43441 4.95496 3.12459 0.265027 0.121375 0.300124
8.18508 1.43768 7.69692 -3.175769 2.409493 0.040889
5.29611 2.54001 7.91036 -1.924004 -9.974316 2.875516
5.98564 16.77085 8.90834 2.369541 1.287121 2.536289
8.83043 2.87117 13.43016 4.041304 -0.036470 0.448578
7.17907 2.09403 10.55986 -1.174304 2.850886 -2.618650
10.41307 5.75105 13.71907 -2.969664 -0.763842 -1.088208
11.67295 3.31966 11.87492 -1.221125 3.759390 -0.889095
8.97307 4.70481 11.01723 -2.115692 -2.575518 2.883381
8.15779 0.52391 15.38294 0.560699 3.899349 0.864908
6.13750 4.84029 0.50646 2.488116 2.214912 1.328119
8.95442 7.96249 5.66917 3.784201 0.312428 1.403781
6.46275 7.75877 1.65080 -0.227624 1.184913 -3.374090
10.80161 10.47331 6.66972 -2.649048 1.643289 -2.138527
11.26596 9.37682 3.68712 1.124855 -1.109587 3.881312
8.47599 5.58893 7.82126 1.377596 13.628064 6.957268
5.79162 7.00422 7.72201 1.635838 -3.572570 0.074495
6.14003 4.99964 9.87295 4.263080 -0.053762 1.179222
9.69396 8.94829 14.21200 -0.930872 -1.390842 -2.570520
7.89353 7.70054 10.21479 -3.531333 -0.218176 -0.696860
10.89278 11.70107 12.64807 -2.824539 -0.293347 2.330017
10.59793 9.01004 11.05163 0.985658 3.898548 1.723532
7.91817 10.46100 11.85779 1.487158 -3.938028 -0.072182
8.63059 6.65436 16.33649 -2.958242 0.835622 -1.848258
5.69570 7.35677 15.60580 -2.105638 -3.057676 2.264090
6.71582 2.66782 5.43018 4.177834 -2.653457 -1.826478
5.96094 1.14611 3.00614 2.970769 -6.070646 -0.669176
8.22062 12.01876 7.51667 1.084573 3.289092 -0.746264
5.12386 13.11533 7.61150 1.583772 0.581509 -2.603607
9.08659 14.33573 13.26507 4.300239 1.365904 -1.155280
7.57148 14.23228 9.61632 -3.140088 1.693921 -1.732239
10.64484 0.24088 13.45885 -4.033468 0.172718 0.021600
10.75684 15.37058 10.80109 1.577024 1.734748 3.057707
7.79947 16.73031 11.66684 0.776130 -3.532422 -1.268084
9.76697 12.43468 15.46493 -1.992998 2.100006 -2.988486
14.91976 2.59155 5.48776 3.777391 0.320623 -0.254988
13.57434 3.43543 0.49406 -3.128656 -0.778689 1.858482
16.95193 5.10711 5.28675 -3.634032 0.003421 -0.965910
0.11325 2.79300 3.14504 -0.223325 3.907928 -0.073249
14.55254 4.95451 3.27670 -0.702197 -3.981344 -1.001238
14.96980 0.54022 8.06422 -0.794288 3.738938 -1.406542
13.04178 0.66024 10.66159 0.514873 -2.358299 -2.960331
14.62350 2.52458 13.27408 2.048562 1.690390 2.908819
13.77124 3.39026 9.23114 -2.133852 -1.824625 2.391976
14.33200 5.37067 14.80938 3.261347 0.848842 -1.184580
14.17356 5.35360 11.70574 -1.147759 -4.242685 1.360778
13.59259 0.74705 15.68646 1.466881 3.874359 0.030354
10.82758 2.62460 15.86470 0.700873 -3.206622 -1.186159
12.24273 6.00473 1.66607 4.161588 -0.899030 0.484656
16.88221 8.33906 5.74034 -3.998821 0.362332 -1.704992
14.02039 8.52669 2.48424 -3.203139 -2.559785 0.581103
16.58075 11.57749 5.45155 -3.686494 -1.015629 1.461844
16.25518 9.74249 3.09511 2.542947 1.863680 3.251140
13.95994 9.60271 5.33415 1.520745 -1.418091 -3.221279
10.73060 7.61509 8.16438 -0.458303 -3.527514 -3.670812
11.62540 5.77115 9.82053 3.124650 -2.654838 -0.002308
15.02763 8.54199 15.24410 4.064845 -1.134581 -1.510042
12.60507 9.01875 8.58945 -0.819826 0.847695 3.137027
16.92232 11.20009 15.34060 -3.812398 0.307132 -2.415315
0.84632 8.80264 13.65288 -2.195797 3.264241 -1.340471
15.20613 6.41740 0.51513 -2.681277 2.494511 -2.213265
14.84015 14.33871 5.32053 3.532707 -0.566282 0.604313
13.96503 15.20029 16.92839 -1.478207 -2.710791 1.229623
16.95428 0.05650 5.49098 -3.499189 0.025443 0.084826
0.48578 14.74558 3.40809 -0.407442 4.072135 -0.515542
15.00246 16.35275 2.83697 0.292884 -3.426884 1.019695
14.04239 11.93799 7.52472 0.564265 3.646127 0.101003
11.17290 13.54687 7.61938 0.716500 -3.937768 0.261624
11.95825 11.85803 10.15384 2.113680 -1.224239 -3.112971
16.20284 13.58261 13.33182 -1.792165 2.190414 2.809514
13.62906 14.61568 9.41997 -3.520596 -1.053880 1.204357
16.26742 16.78779 14.08136 -3.379106 0.449840 -0.972487
16.34729 15.65312 11.05654 1.868769 0.659576 3.600359
13.54051 15.32494 12.63591 2.470235 0.919889 -3.194680
14.17098 12.39216 15.48263 1.830063 3.634666 -0.030948
12.02835 14.28347 14.40058 -1.306443 -3.087180 1.986797
2.78312 4.86545 2.92336 -0.288797 -2.579807 0.283198
0.65667 12.32952 1.86326 0.547788 0.540728 -0.293150
5.25653 2.11508 15.97988 0.158360 -2.245949 -0.092858
6.02140 3.96449 7.16814 -3.249844 4.791340 -0.312291
0.61427 11.31224 11.92890 4.370720 0.201104 -1.030647
4.66982 13.55906 16.06005 0.123957 0.131143 0.268224
2.13486 15.34287 9.62370 -1.282230 5.123083 1.184240
8.75074 10.79248 4.58211 0.945286 -3.829562 0.550210
8.65543 2.41127 3.14317 -0.542626 -3.096109 -0.200757
7.56299 14.92919 6.49846 1.635050 -2.226981 0.400981
11.91399 0.96172 1.27401 1.666683 -0.140084 -0.552116
12.54942 6.83108 4.65717 -7.598467 4.716605 -2.574452
13.56354 7.36649 10.09810 0.335324 -1.290837 -0.626266
13.63761 9.58071 11.42920 -3.788395 1.379571 0.799087
2.01843 3.93363 15.48975 -0.764735 1.262897 0.260774
0.80548 8.56652 10.61010 0.945074 -0.284526 1.003352
8.30589 4.36537 7.22005 3.290576 -2.263612 -0.954687
6.30917 10.13370 16.65626 -2.828302 -3.119564 -1.204246
8.18211 16.18354 2.73105 -0.212540 -1.272690 -3.360273
7.96831 16.99401 4.91140 -1.364406 2.239245 1.595340
4.06202 7.05301 9.70088 -2.037026 0.009431 -0.270395
1.30955 3.16971 11.79869 2.163782 -1.206463 -0.502813
7.41790 6.79999 13.35017 1.826787 0.795934 1.375703
4.87092 9.23918 5.07799 -1.614117 -0.111494 1.135076
2.03339 9.36861 1.27718 -1.713147 -1.562743 0.441747
15.50681 6.31091 7.96864 0.142654 -0.463972 0.582479
1.59230 7.89368 7.66965 -0.880840 -1.236193 -0.292947
1.01727 10.76793 8.69456 -0.370720 0.806564 -0.609024
2.84829 13.68648 9.02990 3.025734 -6.534317 -2.852226
7.43333 10.75488 2.64642 -1.775600 -1.132726 -2.756818
7.04536 11.97096 0.18936 2.281902 4.880910 1.826393
9.76907 12.84106 4.73669 4.305332 5.829681 0.737861
8.09418 15.12927 16.16780 1.379426 -0.957446 0.570226
15.14092 13.10798 2.18562 0.859303 0.762598 -1.188030
5.32669 9.80751 9.85281 -0.194636 1.041956 0.599348
7.01293 12.79006 13.82118 -0.761338 -2.217832 -0.217417
12.11733 14.73202 2.60690 -0.572794 2.225342 0.754639
11.72550 1.30784 7.69558 0.743841 0.120972 -1.258687
0.09990 4.74800 13.15915 -3.039035 1.565516 1.634384
14.18197 6.67650 4.84377 12.448996 -0.852844 1.379727
15.30359 10.50486 12.58202 -0.371771 0.898351 4.746171
12.78651 8.35466 16.47421 0.908603 0.643906 0.007100
11.62635 12.90000 0.35446 0.231626 0.119250 0.509864
3.26281 5.44448 2.15016 0.629641 0.149546 -0.668921
1.71191 12.45289 2.10725 1.487136 -0.651903 -0.266202
4.61900 2.40230 16.84331 0.110432 -0.224001 -0.218719
2.21800 5.58568 3.49617 -0.473150 0.262167 0.695003
0.28590 11.64556 1.10354 0.269684 -1.097447 -1.223989
5.56923 3.01340 15.45953 0.162246 0.318541 -0.243932
6.09255 8.98329 4.65229 0.723203 0.248177 -0.728914
2.26419 10.10952 0.18558 -0.253188 0.804490 -0.055031
15.02156 7.48079 8.52487 0.641003 -0.178611 -1.021304
2.44353 8.88154 7.40887 0.886590 -0.093288 0.059817
2.04096 10.47957 9.57180 0.000315 1.020481 -0.759089
3.99227 12.95581 9.12473 0.637487 -1.392595 -0.676055
6.92314 12.01375 2.87156 -0.344114 -0.602298 0.007806
7.27832 12.55269 1.33764 1.161674 2.636477 0.588476
8.51369 13.23303 4.53347 -0.356813 -0.024599 0.334372
6.97933 15.68372 15.68345 -0.361083 -0.756230 -0.426648
14.44506 12.31324 2.94754 -1.400240 -0.255395 0.822276
5.89177 10.04249 8.65209 0.836462 -0.151037 0.115082
6.86244 13.92382 13.15172 0.288063 0.862872 0.312677
11.95032 13.48891 3.04670 0.633300 -0.484239 -0.021365
10.65039 1.02098 8.42847 -0.018163 -0.126067 0.913864
0.32159 5.84806 12.42945 -0.541077 0.380128 -0.221312
13.55584 5.51462 5.13418 3.564846 -2.069717 1.812917
16.00806 10.26285 11.51522 0.781968 -0.692515 -0.308116
11.50403 8.09158 16.35563 -1.112967 -0.727014 0.569200
11.74528 11.56591 0.26977 0.375118 -0.306092 -0.741686
6.95777 4.06009 6.71568 -1.651662 0.424354 -0.751916
6.03227 3.80666 8.24541 0.957826 2.151711 0.667304
5.55157 3.11905 6.64272 -0.065397 2.046608 -2.234179
0.00008 11.47099 12.73733 -0.658273 1.115765 1.648784
1.39734 12.07318 11.96773 0.440613 0.268129 -0.115329
0.07249 11.43035 11.01968 -0.312272 0.422136 -0.905146
5.74192 13.51779 15.74972 -1.169316 0.294584 0.068470
4.29572 14.60461 16.04055 0.002723 -0.410339 -0.169861
4.61204 13.20483 0.10259 -0.075021 0.090115 -0.106726
1.47602 14.60087 9.19239 -2.403163 1.209616 0.496441
2.52190 16.02026 8.84028 -0.079359 0.091411 0.141020
2.98584 14.91224 10.17027 -0.038920 1.804759 1.720424
7.85426 10.28060 4.28758 -0.301150 -1.219604 1.167840
8.47662 11.46032 5.33430 -1.294920 -0.186527 1.490885
9.16815 11.39345 3.75324 -0.405215 -1.692890 -0.049803
9.56759 2.38631 3.75512 -0.089167 -0.876100 -0.976077
8.81814 1.84239 2.21210 0.685219 0.166178 0.748867
8.43705 3.46598 3.00778 0.632189 0.048780 -0.109867
6.93114 15.50264 7.13261 -1.500199 0.697542 1.485898
7.35068 14.06375 5.84706 -0.448826 -0.503271 0.140268
6.95542 15.45529 5.73869 -0.210002 0.222484 -0.288809
12.62534 1.13044 2.11747 -0.402796 -0.081380 -0.434299
10.94081 1.30784 1.51244 -1.128039 0.363812 0.443717
11.90038 16.89748 1.02089 -0.104698 -0.121637 -0.118012
13.02473 6.07079 3.96838 -3.521013 0.045533 -1.810548
12.88909 6.76563 5.71944 -3.187941 0.622077 1.190997
11.45722 6.68958 4.68043 -0.816011 -0.537370 0.120860
14.07810 8.27515 9.96291 0.922416 0.532257 -0.675268
12.91614 7.42869 10.97317 -0.431936 -0.425458 -0.398376
14.24026 6.55533 10.21543 0.764956 -0.816776 0.335081
13.40295 10.09726 12.41112 -0.945848 -0.579051 -1.459147
13.81553 8.56659 11.63024 0.253917 -0.723718 0.986285
14.50660 9.99521 10.99457 -0.188287 0.316895 -1.787262
2.24618 4.21739 14.45783 -0.470750 -0.297806 0.352874
2.89057 3.58908 16.01837 0.220442 -0.113988 0.066871
1.26170 3.17845 15.50941 -0.962058 -0.259938 -0.178094
1.36718 7.62569 10.53567 -0.370444 -0.098220 0.324258
16.73813 8.35507 10.68554 -0.225641 -0.140162 0.027470
1.01815 9.07099 9.65970 -0.419563 -0.677229 0.502768
7.85817 5.13110 6.48868 -0.137520 -1.791567 -2.914474
7.69721 4.24541 8.15082 -0.029484 -2.498455 0.623757
9.45001 4.54117 7.39020 1.143458 -2.991549 -1.424073
5.64578 11.03653 16.40101 0.179090 -2.445160 -0.355845
7.35601 10.34056 16.43942 0.178889 -1.607738 -0.618475
5.95392 9.30318 16.05880 -0.222062 -0.594631 -0.488611
8.72803 15.97363 1.80693 -0.079156 -0.268975 -0.431935
8.67538 0.00876 3.20266 0.311146 0.011244 -0.805930
8.22919 15.31260 3.36957 0.468252 -0.493059 -0.166327
9.01640 16.91778 4.70790 0.717368 -0.308389 0.596382
7.40964 16.14706 4.49737 0.140493 0.607410 0.683286
7.81442 0.05671 5.97340 0.086000 0.238011 0.570802
4.82773 6.32147 9.81876 0.195562 -0.555129 0.435545
4.45823 7.88811 9.12802 -0.321242 -0.063185 0.198841
3.67139 7.34506 10.68375 0.113606 0.184050 -0.034568
1.42470 2.08939 11.67112 0.342511 0.164218 -0.183948
1.61978 3.35845 12.84570 0.127353 -0.344159 -0.765095
0.28189 3.44977 11.61834 0.062593 -0.550512 -0.584239
6.56554 6.90073 14.04592 0.685435 0.023919 -0.602347
7.45029 7.52545 12.51872 0.726979 -0.645743 0.704015
7.42386 5.85646 12.89711 0.141720 -1.567418 -0.418314
-----------------------------------------------------------------------------------
total drift: 0.039872 0.035144 -0.052647
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.0354092782 eV
energy without entropy= -1803.9947400666 energy(sigma->0) = -1804.02185287
d Force = 0.6143842E-01[ 0.614E-01, 0.615E-01] d Energy = 0.6144249E-01-0.407E-05
d Force =-0.9648625E-02[-0.982E-02,-0.948E-02] d Ewald =-0.9648453E-02-0.172E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.53E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 184 -------------------------------------------
--------------------------------------------
Iteration 184( 1) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 184( 2) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 184( 3) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 184( 4) number of electron 1312.0000262 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.7414476 -508.0186694 -544.5762246 -5.3558889 -4.4156029 36.8245643
in kB -174.0583040 -165.6698545 -177.5916307 -1.7466077 -1.4399713 12.0088504
external PRESSURE = -172.4399297 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.98 kB
total pressure = -168.46 kB
Total+kin. -170.020 -161.398 -173.967 -2.238 -1.066 12.133
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12519 1.33679 16.78605 0.167639 -0.607526 0.019092
4.13482 1.63283 6.54958 -2.089468 -0.849496 -1.346224
1.37637 3.74579 1.97380 -1.157225 -0.290449 -0.679294
4.15720 4.05816 4.13432 0.944318 0.473284 1.295101
1.77540 1.76826 8.62002 -0.038430 0.936752 0.074757
4.08675 1.03110 14.66411 -0.922614 -0.748015 -1.332219
2.40396 4.12728 10.64621 0.800017 0.989147 -1.674551
4.57464 3.98525 13.03026 0.311218 -0.053812 -0.401230
1.39716 5.47908 16.38929 -1.168243 1.069445 0.663797
4.99747 5.44361 6.84145 -2.541457 1.520464 -1.102131
0.97825 10.59934 2.66098 -0.641801 -0.118462 2.275990
3.99586 10.73492 3.83886 -1.181500 1.007264 -1.820062
2.63266 6.35032 8.69392 0.752939 -2.449187 -0.126190
3.99948 6.59809 15.27454 -0.774723 0.288690 0.487008
1.39565 9.61726 12.04266 1.213983 -0.644007 1.758837
4.21355 9.19154 13.34181 -0.240159 0.341990 -0.688472
1.24093 13.26285 0.27293 -0.181261 1.182940 -0.989386
4.01142 13.25813 5.88121 -1.390835 -0.485373 -0.203692
1.52444 15.85440 2.12415 -0.297376 0.217372 -0.093438
4.09876 16.17265 4.30020 -0.301909 0.071627 -0.395511
1.48964 12.63323 7.77260 -0.656786 -0.267286 -3.212068
3.63464 12.44861 15.00145 -1.595418 -0.864770 -1.420701
1.20675 16.34057 10.87242 -2.798365 2.504051 2.544712
3.83159 15.29875 12.83541 -0.642876 -0.133235 0.244413
6.87503 1.21306 16.74792 0.881707 -0.864387 0.180650
8.16578 2.78429 6.40414 1.774035 -4.835872 -1.413681
7.01204 3.81041 2.00254 -0.608308 0.308749 -0.996009
10.05573 4.15640 4.24612 0.599569 -0.108028 -0.391021
6.64665 1.48657 8.77643 0.944591 -1.108543 1.250695
9.64122 1.56181 14.56435 0.068290 0.099095 -0.374100
7.18945 3.98546 11.03490 0.117090 -0.639574 0.461580
9.97987 4.17263 12.52809 0.289356 0.350825 0.194524
6.73070 6.66293 0.02265 0.720663 -0.264170 0.604101
9.77631 6.67666 6.79531 1.747035 2.780760 -0.198897
6.05710 9.64896 1.45804 -2.154282 -1.536067 0.341981
10.02101 9.58413 5.21100 1.034546 -0.452960 0.492017
7.09504 6.38604 8.93027 -1.829661 1.493474 1.302081
8.98650 7.03015 14.35797 2.045224 -0.064073 0.734695
6.78131 9.00671 11.19228 2.129343 0.127861 0.631108
9.74167 9.99843 12.45290 0.123237 -0.288741 -0.541605
8.04871 13.04865 15.67038 2.406642 1.021481 -0.824503
10.01598 12.21684 6.76914 0.430984 -0.236933 2.780210
6.37715 16.55784 2.34525 -1.533802 0.398795 -1.316546
7.28167 1.58695 4.11734 -1.952190 -0.069633 0.030974
7.09393 13.61067 7.76611 0.348679 -1.805639 1.822791
10.46632 13.17362 13.93688 0.097641 -0.232910 0.273724
6.58002 15.69662 10.38893 0.732068 -0.897421 -0.461736
9.59244 15.91880 12.30773 0.437278 -0.344503 0.014481
12.48508 1.94924 16.78044 0.842772 1.005992 -1.362355
16.02673 1.43713 6.61589 0.290961 -0.098937 0.300313
12.97100 4.36888 2.17059 -0.666490 -0.462907 -1.622726
15.86328 3.83939 4.27449 1.273309 -0.263863 0.300855
13.43987 1.47051 8.94889 1.360524 0.178369 2.355160
15.24562 1.38134 14.75878 -0.704429 -0.523364 0.056533
12.79666 4.42592 10.67388 -0.659683 0.425026 -0.271262
14.98555 4.45657 13.25815 -2.346922 0.695098 0.234268
13.59233 7.26276 1.11664 0.641755 -0.899759 1.184921
15.95739 6.65179 5.90875 4.193482 0.588033 0.216580
12.95690 8.58060 4.06127 0.060877 4.088580 -2.358633
15.87697 9.80068 4.92911 0.580777 -0.312091 -0.980659
12.46663 7.05673 8.59706 -3.975491 2.334497 2.465018
15.51241 6.68348 15.65127 -0.398556 -0.346174 0.208993
12.18826 9.87597 10.26911 -2.323457 0.323556 -2.882429
16.31582 9.70863 14.26907 2.182927 -1.309957 2.284793
13.00976 13.74165 15.99045 1.289241 0.150486 -1.206881
15.55960 12.86902 6.47585 0.209330 0.647427 -0.039255
14.10266 14.92441 1.84026 0.237451 0.849092 -0.594101
16.05326 15.63983 4.31829 0.030452 -0.272899 -1.115450
12.71137 12.95872 8.67500 -0.673066 0.019257 0.370961
15.95920 12.85778 15.13151 0.269552 -0.365327 0.261109
12.74387 15.72336 10.85387 0.370426 0.544382 0.256684
15.55670 15.38940 12.82217 0.336483 -0.052595 -1.025653
0.33798 16.97295 1.02659 3.880783 0.425296 -0.162167
3.19706 3.00281 5.51262 3.773238 -1.134504 -0.587843
2.25839 2.50793 0.79467 -4.027236 -0.404386 0.840305
4.97344 5.57396 4.98646 -1.477223 -2.659165 1.930535
5.55957 2.98683 3.19728 -1.202160 6.996412 -0.474406
2.81827 0.57794 7.54338 0.210545 4.134184 0.329536
0.40404 2.59435 7.47876 0.053613 -3.875026 0.547325
0.91678 1.10027 10.22070 2.069492 -2.465895 -2.761388
3.98561 2.09296 12.98015 1.313294 1.950128 3.150517
3.04162 3.05415 9.23755 -3.833044 -0.945822 1.384019
4.06640 4.69315 14.77837 3.043817 3.316409 -3.330258
6.49215 4.10828 12.84335 -2.859530 -0.741606 -3.223606
3.80362 4.98176 11.62907 -0.730533 -3.935594 1.398398
2.19079 0.49644 15.28563 1.362833 2.508689 1.926757
16.54369 2.37205 15.98897 0.191090 -3.993548 -0.822703
0.42470 4.96793 0.90950 3.865575 -1.197439 -0.684550
4.81803 12.47302 4.30626 -3.003781 -1.137659 2.262988
4.24616 10.17537 1.99194 3.655141 0.761878 2.687232
2.09247 10.81483 4.20623 1.895396 -0.923310 -3.807485
3.25047 5.11103 7.45232 2.540254 3.271458 0.840707
1.46505 5.48719 9.85787 3.715397 -1.068391 -0.725926
3.10262 7.78128 14.06549 4.668891 0.007880 1.170174
4.72255 10.71504 14.65743 -3.496146 -0.020760 -2.340803
5.83549 8.27053 12.69290 -3.219037 4.626383 -1.872543
3.28442 9.89016 11.90777 -1.500826 -2.142362 3.581817
2.90940 6.54876 16.79724 -0.185467 -1.651176 -3.785587
0.31364 6.41650 15.16717 -1.784810 -0.529098 4.491426
3.34068 15.06007 5.60876 3.100576 -1.120681 -2.330932
2.45060 14.64628 0.89908 -3.933928 -0.167352 1.280139
5.13706 0.54233 5.29147 -4.356738 -0.975582 1.285907
5.28070 15.28223 3.14930 -0.469558 3.811770 1.078825
2.75531 0.01115 3.15122 0.354357 -3.837341 0.307720
2.35983 12.28378 6.13396 2.011793 2.978768 2.734100
16.83966 13.64509 7.62848 1.020456 -3.301802 -1.860743
3.09610 13.45208 13.37605 2.174359 1.434170 1.651845
4.92258 16.28423 14.17378 -3.764159 1.291764 -1.777584
4.86276 14.87266 11.14506 0.962161 2.186600 1.762894
2.21419 16.42208 12.53751 1.371812 -2.313218 -2.515193
2.05782 11.95414 16.04307 2.201790 3.623630 0.396427
16.70721 14.03669 16.42630 1.589042 -3.914007 -1.232090
6.17281 16.63478 0.51888 1.161566 3.142396 1.989720
9.56131 2.59784 5.26661 -0.712366 2.915806 4.135326
7.90275 2.31429 1.09130 -5.061981 0.408710 -4.163400
10.90837 5.49843 5.57587 -3.865571 -1.012809 0.432089
11.54372 3.33427 3.09584 0.802675 3.586891 0.248435
8.43443 4.95496 3.12463 0.265775 0.123537 0.301407
8.18508 1.43774 7.69700 -3.175907 2.409382 0.040218
5.29611 2.53989 7.91040 -1.920223 -9.969751 2.871433
5.98569 16.77098 8.90832 2.368935 1.285638 2.537022
8.83043 2.87119 13.43020 4.041392 -0.036547 0.448382
7.17904 2.09405 10.55985 -1.174683 2.850675 -2.618687
10.41306 5.75106 13.71906 -2.969601 -0.764067 -1.088456
11.67297 3.31970 11.87491 -1.221263 3.759389 -0.889030
8.97305 4.70476 11.01721 -2.115787 -2.575197 2.883525
8.15783 0.52397 15.38294 0.560704 3.898500 0.864705
6.13753 4.84028 0.50649 2.488597 2.213496 1.329698
8.95438 7.96245 5.66919 3.784532 0.312201 1.404466
6.46276 7.75880 1.65078 -0.227955 1.184681 -3.374157
10.80159 10.47333 6.66965 -2.648711 1.642923 -2.137592
11.26595 9.37682 3.68708 1.125049 -1.108722 3.881751
8.47592 5.58903 7.82134 1.371913 13.604731 6.945879
5.79162 7.00415 7.72203 1.636121 -3.571818 0.075149
6.14000 4.99965 9.87300 4.263468 -0.053385 1.179048
9.69395 8.94825 14.21203 -0.931003 -1.390781 -2.570694
7.89351 7.70056 10.21481 -3.531402 -0.218506 -0.696954
10.89282 11.70107 12.64810 -2.824287 -0.292804 2.329990
10.59791 9.01008 11.05161 0.985361 3.898465 1.723806
7.91816 10.46094 11.85773 1.487121 -3.937850 -0.072109
8.63062 6.65434 16.33644 -2.958674 0.835961 -1.848633
5.69569 7.35672 15.60577 -2.105703 -3.057646 2.264444
6.71590 2.66782 5.43020 4.176961 -2.653953 -1.826997
5.96102 1.14598 3.00607 2.969226 -6.065339 -0.667530
8.22068 12.01870 7.51661 1.084246 3.289027 -0.745375
5.12385 13.11534 7.61147 1.584813 0.581202 -2.604221
9.08662 14.33583 13.26507 4.300029 1.365347 -1.155116
7.57147 14.23225 9.61641 -3.140201 1.694147 -1.731954
10.64481 0.24090 13.45881 -4.033528 0.172411 0.021596
10.75686 15.37054 10.80119 1.576743 1.734747 3.057404
7.79946 16.73026 11.66683 0.775517 -3.532136 -1.268344
9.76690 12.43474 15.46486 -1.991531 2.099755 -2.988185
14.91985 2.59152 5.48775 3.776942 0.320050 -0.254823
13.57430 3.43537 0.49403 -3.128926 -0.778855 1.858780
16.95191 5.10708 5.28678 -3.632744 -0.000019 -0.966407
0.11334 2.79297 3.14511 -0.223802 3.907741 -0.073755
14.55254 4.95441 3.27666 -0.702424 -3.981701 -1.000674
14.96979 0.54020 8.06417 -0.793979 3.738728 -1.406746
13.04177 0.66020 10.66154 0.514999 -2.358042 -2.960605
14.62353 2.52461 13.27420 2.048366 1.689896 2.908250
13.77116 3.39029 9.23108 -2.133229 -1.824914 2.391965
14.33207 5.37067 14.80941 3.261164 0.848881 -1.185121
14.17358 5.35361 11.70574 -1.147850 -4.242981 1.360924
13.59251 0.74716 15.68646 1.467002 3.873321 0.030465
10.82761 2.62457 15.86474 0.701198 -3.206670 -1.185953
12.24274 6.00475 1.66611 4.161879 -0.899484 0.484070
16.88216 8.33901 5.74034 -3.998098 0.364347 -1.704972
14.02033 8.52677 2.48428 -3.202466 -2.559546 0.580031
16.58067 11.57756 5.45155 -3.685888 -1.015701 1.461439
16.25515 9.74251 3.09518 2.543232 1.864060 3.250598
13.95998 9.60264 5.33415 1.521016 -1.415560 -3.221342
10.73056 7.61506 8.16437 -0.458444 -3.527428 -3.670791
11.62543 5.77108 9.82053 3.124604 -2.654659 -0.001874
15.02770 8.54200 15.24410 4.064752 -1.134334 -1.510097
12.60507 9.01876 8.58945 -0.819867 0.847015 3.137281
16.92226 11.20011 15.34060 -3.811983 0.307777 -2.414786
0.84633 8.80265 13.65285 -2.195606 3.264066 -1.340147
15.20606 6.41742 0.51506 -2.680669 2.494373 -2.212659
14.84017 14.33867 5.32053 3.532388 -0.565257 0.603205
13.96501 15.20025 16.92851 -1.477636 -2.710335 1.229951
16.95425 0.05651 5.49098 -3.499545 0.024869 0.084390
0.48577 14.74567 3.40812 -0.408111 4.071513 -0.515431
15.00250 16.35266 2.83694 0.291735 -3.426837 1.019371
14.04234 11.93806 7.52474 0.564422 3.645719 0.100621
11.17290 13.54683 7.61936 0.716329 -3.937420 0.261911
11.95835 11.85806 10.15387 2.113113 -1.224478 -3.112899
16.20283 13.58267 13.33187 -1.792249 2.189830 2.809733
13.62898 14.61566 9.41994 -3.520379 -1.053685 1.204440
16.26734 16.78781 14.08129 -3.378817 0.449445 -0.972000
16.34727 15.65320 11.05655 1.868457 0.659093 3.600958
13.54053 15.32501 12.63583 2.470124 0.919477 -3.194003
14.17097 12.39219 15.48265 1.829445 3.634856 -0.030560
12.02831 14.28345 14.40059 -1.305440 -3.087102 1.987428
2.78317 4.86541 2.92339 -0.289885 -2.578074 0.281562
0.65679 12.32955 1.86326 0.548252 0.537255 -0.295880
5.25655 2.11502 15.97988 0.155979 -2.244530 -0.090778
6.02141 3.96468 7.16808 -3.256961 4.784271 -0.308447
0.61437 11.31226 11.92890 4.375755 0.200699 -1.035776
4.66977 13.55905 16.05996 0.125713 0.134675 0.271282
2.13483 15.34298 9.62373 -1.280440 5.127083 1.191244
8.75079 10.79238 4.58216 0.948632 -3.828943 0.543985
8.65546 2.41119 3.14310 -0.540272 -3.096020 -0.199888
7.56302 14.92913 6.49845 1.631820 -2.226350 0.396421
11.91404 0.96173 1.27399 1.670699 -0.142141 -0.550999
12.54923 6.83105 4.65710 -7.602701 4.707376 -2.566067
13.56355 7.36646 10.09815 0.328653 -1.293551 -0.625735
13.63757 9.58069 11.42918 -3.792520 1.384080 0.803634
2.01842 3.93362 15.48968 -0.765941 1.265437 0.261866
0.80544 8.56652 10.61014 0.945263 -0.287503 1.001246
8.30597 4.36534 7.22005 3.293974 -2.250717 -0.949434
6.30918 10.13360 16.65624 -2.830765 -3.114322 -1.202506
8.18211 16.18360 2.73103 -0.212512 -1.275320 -3.362508
7.96830 16.99391 4.91149 -1.367033 2.241829 1.592255
4.06205 7.05297 9.70093 -2.040399 0.011249 -0.270608
1.30965 3.16975 11.79863 2.165190 -1.207866 -0.498580
7.41785 6.79992 13.35020 1.827643 0.801843 1.376667
4.87098 9.23918 5.07793 -1.615866 -0.111034 1.135857
2.03342 9.36857 1.27726 -1.713469 -1.560418 0.440045
15.50678 6.31088 7.96866 0.141759 -0.459422 0.584521
1.59229 7.89367 7.66964 -0.879976 -1.235907 -0.292630
1.01725 10.76792 8.69453 -0.367091 0.806354 -0.606223
2.84836 13.68644 9.02986 3.034494 -6.541614 -2.849562
7.43333 10.75490 2.64642 -1.775227 -1.128411 -2.754481
7.04537 11.97100 0.18934 2.278196 4.874716 1.824925
9.76909 12.84108 4.73672 4.304427 5.826351 0.737930
8.09417 15.12931 16.16780 1.379303 -0.957698 0.570078
15.14090 13.10798 2.18554 0.861098 0.763344 -1.190144
5.32664 9.80750 9.85284 -0.193406 1.041913 0.597642
7.01297 12.79003 13.82121 -0.760863 -2.219318 -0.217305
12.11730 14.73204 2.60687 -0.571991 2.224778 0.754549
11.72550 1.30790 7.69556 0.742895 0.121042 -1.258560
0.09988 4.74805 13.15918 -3.035594 1.563559 1.633040
14.18206 6.67648 4.84379 12.446250 -0.850117 1.385082
15.30365 10.50486 12.58205 -0.375621 0.899519 4.747979
12.78653 8.35462 16.47422 0.909860 0.644907 0.007099
11.62640 12.90003 0.35444 0.231527 0.117442 0.509719
3.26259 5.44466 2.15012 0.629813 0.148371 -0.667896
1.71219 12.45279 2.10710 1.484027 -0.652380 -0.266695
4.61900 2.40216 16.84349 0.112194 -0.224417 -0.221741
2.21790 5.58560 3.49615 -0.472838 0.261471 0.695288
0.28642 11.64522 1.10344 0.271623 -1.094306 -1.221222
5.56915 3.01337 15.45948 0.162022 0.318228 -0.243224
6.09249 8.98331 4.65210 0.724945 0.247777 -0.729633
2.26396 10.10972 0.18569 -0.253161 0.803105 -0.054103
15.02165 7.48105 8.52492 0.642408 -0.182956 -1.022661
2.44362 8.88148 7.40892 0.886328 -0.093285 0.059831
2.04130 10.47979 9.57174 -0.003452 1.020332 -0.761449
3.99245 12.95548 9.12450 0.629526 -1.391818 -0.678563
6.92307 12.01398 2.87146 -0.342818 -0.606002 0.007580
7.27838 12.55299 1.33747 1.161462 2.635322 0.588274
8.51372 13.23299 4.53346 -0.357659 -0.024156 0.334343
6.97918 15.68341 15.68339 -0.361253 -0.755322 -0.426385
14.44518 12.31323 2.94739 -1.401691 -0.257317 0.824290
5.89175 10.04251 8.65205 0.835536 -0.151308 0.116750
6.86210 13.92363 13.15164 0.288035 0.864154 0.312267
11.95042 13.48892 3.04662 0.632911 -0.484298 -0.020878
10.65045 1.02065 8.42844 -0.017541 -0.126181 0.913236
0.32124 5.84816 12.42941 -0.540622 0.379936 -0.221429
13.55634 5.51436 5.13458 3.561112 -2.058519 1.810154
16.00814 10.26288 11.51545 0.783966 -0.693553 -0.312287
11.50416 8.09126 16.35553 -1.114317 -0.727398 0.568929
11.74555 11.56592 0.26957 0.374618 -0.304898 -0.741206
6.95746 4.06004 6.71536 -1.643298 0.426345 -0.752921
6.03201 3.80710 8.24544 0.956492 2.148370 0.664088
5.55159 3.11942 6.64225 -0.066790 2.046282 -2.228180
0.00063 11.47127 12.73736 -0.664474 1.116276 1.656016
1.39752 12.07317 11.96761 0.440678 0.266947 -0.115909
0.07245 11.43058 11.01984 -0.313030 0.421929 -0.906331
5.74199 13.51789 15.74973 -1.171620 0.294726 0.068595
4.29556 14.60469 16.04080 0.004080 -0.413667 -0.170477
4.61205 13.20467 0.10252 -0.074922 0.090430 -0.108086
1.47582 14.60112 9.19241 -2.397831 1.210413 0.497550
2.52201 16.02050 8.84036 -0.080868 0.088846 0.143242
2.98588 14.91278 10.17078 -0.047190 1.804984 1.711939
7.85423 10.28057 4.28792 -0.304081 -1.220629 1.163715
8.47652 11.46008 5.33415 -1.295928 -0.179838 1.497375
9.16819 11.39343 3.75333 -0.405479 -1.693362 -0.050291
9.56761 2.38611 3.75511 -0.089623 -0.877376 -0.975574
8.81823 1.84212 2.21209 0.684377 0.168528 0.749724
8.43751 3.46610 3.00812 0.629003 0.046319 -0.113322
6.93109 15.50256 7.13261 -1.499770 0.696493 1.485046
7.35067 14.06345 5.84715 -0.448610 -0.499857 0.142158
6.95533 15.45531 5.73856 -0.206924 0.219129 -0.285065
12.62554 1.13042 2.11747 -0.405106 -0.081753 -0.436116
10.94095 1.30804 1.51223 -1.130336 0.364137 0.445172
11.90038 16.89746 1.02084 -0.105111 -0.120255 -0.117535
13.02432 6.07055 3.96801 -3.517405 0.052423 -1.799402
12.88852 6.76594 5.71974 -3.186688 0.622256 1.174926
11.45693 6.68951 4.68060 -0.808305 -0.534626 0.114877
14.07807 8.27496 9.96291 0.925149 0.537582 -0.675299
12.91595 7.42865 10.97310 -0.430762 -0.424455 -0.398717
14.24010 6.55526 10.21558 0.766588 -0.818314 0.334899
13.40262 10.09729 12.41116 -0.943115 -0.579575 -1.461631
13.81581 8.56682 11.63047 0.253891 -0.730281 0.986192
14.50634 9.99522 10.99445 -0.182985 0.320221 -1.787827
2.24605 4.21753 14.45781 -0.469642 -0.297937 0.351983
2.89045 3.58920 16.01845 0.222460 -0.114949 0.066780
1.26171 3.17848 15.50934 -0.962897 -0.260942 -0.178061
1.36725 7.62573 10.53531 -0.371410 -0.097413 0.326389
16.73807 8.35492 10.68544 -0.224523 -0.139874 0.027616
1.01820 9.07083 9.65970 -0.419838 -0.674735 0.502067
7.85789 5.13086 6.48801 -0.130863 -1.792818 -2.902790
7.69704 4.24459 8.15089 -0.021743 -2.490051 0.617490
9.45072 4.54077 7.38982 1.128578 -2.985982 -1.422291
5.64537 11.03629 16.40071 0.183935 -2.446102 -0.353092
7.35601 10.34034 16.43915 0.178664 -1.606076 -0.617752
5.95377 9.30294 16.05903 -0.221202 -0.594301 -0.489281
8.72810 15.97368 1.80690 -0.080078 -0.269233 -0.431929
8.67560 0.00865 3.20246 0.311979 0.014973 -0.802079
8.22919 15.31263 3.36947 0.468189 -0.493913 -0.165280
9.01636 16.91769 4.70820 0.719729 -0.309076 0.594485
7.40948 16.14710 4.49740 0.140962 0.606642 0.682715
7.81430 0.05671 5.97340 0.085299 0.237834 0.573284
4.82772 6.32152 9.81882 0.197949 -0.557745 0.435833
4.45817 7.88790 9.12779 -0.320808 -0.061872 0.199925
3.67130 7.34495 10.68380 0.114410 0.184804 -0.035594
1.42469 2.08936 11.67127 0.341795 0.164307 -0.185336
1.62019 3.35816 12.84566 0.125439 -0.341902 -0.765125
0.28207 3.44986 11.61826 0.059284 -0.549481 -0.583672
6.56561 6.90076 14.04613 0.684972 0.024782 -0.604406
7.45075 7.52509 12.51846 0.724180 -0.644444 0.705175
7.42379 5.85652 12.89720 0.141514 -1.573258 -0.419659
-----------------------------------------------------------------------------------
total drift: 0.036901 0.034288 -0.050851
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.0971257150 eV
energy without entropy= -1804.0565308234 energy(sigma->0) = -1804.08359408
d Force = 0.6171083E-01[ 0.616E-01, 0.618E-01] d Energy = 0.6171644E-01-0.560E-05
d Force =-0.9546025E-02[-0.972E-02,-0.937E-02] d Ewald =-0.9546409E-02 0.384E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.53E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 185 -------------------------------------------
--------------------------------------------
Iteration 185( 1) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 185( 2) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 185( 3) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 185( 4) number of electron 1312.0000262 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.8044467 -508.0894204 -544.6381834 -5.3540840 -4.4280225 36.8148139
in kB -174.0788486 -165.6929271 -177.6118360 -1.7460191 -1.4440214 12.0056707
external PRESSURE = -172.4612039 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.99 kB
total pressure = -168.47 kB
Total+kin. -170.028 -161.403 -173.978 -2.241 -1.068 12.131
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12520 1.33672 16.78607 0.167163 -0.606224 0.019014
4.13478 1.63282 6.54959 -2.086860 -0.847726 -1.344557
1.37633 3.74576 1.97380 -1.156262 -0.290095 -0.678319
4.15719 4.05817 4.13429 0.945845 0.473013 1.294970
1.77540 1.76827 8.62007 -0.038222 0.936487 0.074481
4.08670 1.03109 14.66412 -0.922027 -0.747788 -1.331934
2.40396 4.12724 10.64620 0.801069 0.990503 -1.675715
4.57458 3.98526 13.03021 0.311713 -0.053362 -0.400759
1.39717 5.47907 16.38934 -1.168099 1.068675 0.662979
4.99749 5.44358 6.84141 -2.542874 1.523052 -1.102739
0.97824 10.59936 2.66099 -0.641657 -0.118039 2.276893
3.99588 10.73494 3.83887 -1.182380 1.006685 -1.819863
2.63268 6.35036 8.69393 0.753139 -2.450627 -0.126337
3.99949 6.59812 15.27454 -0.775463 0.287191 0.486386
1.39560 9.61723 12.04263 1.215303 -0.643285 1.759203
4.21356 9.19150 13.34184 -0.240084 0.342166 -0.690251
1.24090 13.26284 0.27291 -0.182010 1.182914 -0.989139
4.01146 13.25812 5.88118 -1.391177 -0.485338 -0.203505
1.52441 15.85440 2.12412 -0.297312 0.216952 -0.092798
4.09868 16.17263 4.30019 -0.301256 0.071869 -0.395815
1.48966 12.63323 7.77255 -0.659311 -0.266225 -3.211308
3.63468 12.44863 15.00145 -1.596487 -0.866019 -1.421751
1.20677 16.34057 10.87242 -2.800070 2.504539 2.546592
3.83153 15.29881 12.83544 -0.642332 -0.133733 0.244010
6.87498 1.21307 16.74793 0.883149 -0.864784 0.180448
8.16579 2.78425 6.40410 1.774997 -4.834274 -1.411541
7.01204 3.81039 2.00252 -0.607315 0.307937 -0.994910
10.05569 4.15640 4.24610 0.600442 -0.107349 -0.390661
6.64660 1.48655 8.77648 0.943021 -1.106032 1.248450
9.64119 1.56185 14.56434 0.068439 0.098633 -0.373042
7.18944 3.98547 11.03491 0.116853 -0.639761 0.461586
9.97991 4.17263 12.52808 0.288561 0.350697 0.194846
6.73070 6.66294 0.02265 0.718975 -0.265619 0.604218
9.77630 6.67671 6.79530 1.744687 2.777432 -0.197297
6.05707 9.64894 1.45807 -2.152965 -1.533886 0.341134
10.02099 9.58412 5.21105 1.034703 -0.452452 0.492362
7.09504 6.38605 8.93034 -1.828643 1.491655 1.299562
8.98646 7.03013 14.35800 2.046246 -0.064103 0.733424
6.78132 9.00669 11.19226 2.128142 0.128807 0.631486
9.74170 9.99839 12.45285 0.122872 -0.287425 -0.542088
8.04872 13.04864 15.67043 2.406595 1.022919 -0.825133
10.01598 12.21686 6.76924 0.429867 -0.236877 2.777306
6.37713 16.55784 2.34525 -1.531723 0.398810 -1.316628
7.28168 1.58697 4.11735 -1.951397 -0.071933 0.030026
7.09390 13.61060 7.76613 0.348976 -1.805380 1.822630
10.46635 13.17366 13.93682 0.098205 -0.232904 0.274905
6.58006 15.69666 10.38893 0.732338 -0.897804 -0.460810
9.59241 15.91877 12.30775 0.437662 -0.344611 0.015657
12.48508 1.94924 16.78041 0.842674 1.004846 -1.361857
16.02677 1.43711 6.61586 0.291593 -0.099042 0.299536
12.97097 4.36885 2.17056 -0.666180 -0.465133 -1.622158
15.86328 3.83939 4.27451 1.273436 -0.264444 0.299927
13.43989 1.47049 8.94886 1.360920 0.178490 2.355660
15.24562 1.38133 14.75874 -0.705342 -0.523109 0.057121
12.79665 4.42597 10.67387 -0.660560 0.425375 -0.271238
14.98553 4.45655 13.25816 -2.345188 0.694635 0.234722
13.59239 7.26278 1.11666 0.642014 -0.899991 1.185714
15.95743 6.65184 5.90878 4.195704 0.590027 0.220480
12.95692 8.58064 4.06133 0.059113 4.088596 -2.360042
15.87702 9.80063 4.92912 0.580353 -0.311308 -0.981380
12.46656 7.05678 8.59705 -3.973949 2.334586 2.465198
15.51243 6.68349 15.65124 -0.397847 -0.346509 0.208821
12.18826 9.87598 10.26909 -2.323600 0.322752 -2.882009
16.31587 9.70862 14.26904 2.182584 -1.308903 2.284241
13.00977 13.74164 15.99042 1.288553 0.150900 -1.205199
15.55960 12.86899 6.47584 0.209517 0.648126 -0.039344
14.10269 14.92440 1.84023 0.234832 0.848777 -0.593761
16.05329 15.63982 4.31833 0.029024 -0.273359 -1.117167
12.71132 12.95873 8.67504 -0.672009 0.018598 0.370532
15.95916 12.85776 15.13149 0.268909 -0.365145 0.261995
12.74389 15.72335 10.85387 0.370221 0.543561 0.257738
15.55670 15.38941 12.82218 0.336684 -0.052268 -1.025617
0.33800 16.97296 1.02663 3.881140 0.425051 -0.162579
3.19712 3.00286 5.51265 3.772713 -1.135363 -0.587489
2.25830 2.50792 0.79462 -4.026803 -0.405228 0.839963
4.97343 5.57387 4.98648 -1.477148 -2.658624 1.929288
5.55949 2.98691 3.19733 -1.203668 6.994760 -0.472583
2.81829 0.57797 7.54337 0.210861 4.134416 0.329217
0.40405 2.59426 7.47882 0.053362 -3.874891 0.547109
0.91675 1.10023 10.22069 2.069814 -2.466357 -2.760793
3.98562 2.09296 12.98018 1.312915 1.950050 3.150292
3.04160 3.05413 9.23758 -3.832965 -0.945910 1.383634
4.06641 4.69327 14.77835 3.043147 3.315907 -3.329683
6.49208 4.10828 12.84332 -2.859217 -0.741575 -3.223502
3.80356 4.98176 11.62912 -0.730145 -3.935732 1.398109
2.19083 0.49642 15.28561 1.363118 2.508436 1.926735
16.54377 2.37202 15.98893 0.191178 -3.993832 -0.822348
0.42476 4.96793 0.90951 3.864759 -1.197380 -0.684543
4.81800 12.47306 4.30632 -3.003486 -1.137339 2.262948
4.24613 10.17542 1.99200 3.655636 0.761688 2.686755
2.09249 10.81484 4.20618 1.895616 -0.923113 -3.806630
3.25047 5.11108 7.45231 2.540364 3.270937 0.840748
1.46508 5.48720 9.85789 3.715047 -1.068960 -0.725697
3.10268 7.78131 14.06547 4.668861 0.008036 1.170379
4.72255 10.71510 14.65746 -3.496453 -0.020213 -2.340658
5.83543 8.27064 12.69281 -3.216846 4.624144 -1.871180
3.28441 9.89016 11.90778 -1.501189 -2.142747 3.582103
2.90939 6.54870 16.79717 -0.185061 -1.650370 -3.784874
0.31365 6.41649 15.16727 -1.785400 -0.528555 4.491404
3.34074 15.06012 5.60874 3.100155 -1.120503 -2.331325
2.45062 14.64620 0.89909 -3.934163 -0.166384 1.279961
5.13699 0.54241 5.29148 -4.356615 -0.975461 1.286202
5.28072 15.28227 3.14927 -0.469968 3.810861 1.078853
2.75534 0.01107 3.15113 0.354003 -3.836867 0.308128
2.35981 12.28381 6.13400 2.012216 2.978464 2.733896
16.83964 13.64503 7.62848 1.020102 -3.301654 -1.861169
3.09611 13.45212 13.37606 2.174367 1.434641 1.651742
4.92258 16.28431 14.17372 -3.764958 1.291457 -1.777405
4.86280 14.87267 11.14513 0.961777 2.187105 1.762642
2.21419 16.42204 12.53745 1.372024 -2.313049 -2.514782
2.05786 11.95415 16.04310 2.201672 3.623658 0.396235
16.70726 14.03664 16.42630 1.589321 -3.913639 -1.232388
6.17283 16.63485 0.51884 1.160918 3.141909 1.989630
9.56125 2.59785 5.26671 -0.712362 2.914380 4.133784
7.90272 2.31431 1.09122 -5.061705 0.408242 -4.162639
10.90833 5.49842 5.57582 -3.864474 -1.010436 0.434055
11.54371 3.33429 3.09582 0.804500 3.587142 0.247200
8.43444 4.95496 3.12466 0.265987 0.120543 0.300604
8.18509 1.43780 7.69707 -3.175521 2.408553 0.040022
5.29612 2.53977 7.91043 -1.916893 -9.967782 2.869184
5.98574 16.77111 8.90830 2.368757 1.284462 2.537669
8.83043 2.87122 13.43025 4.041280 -0.036474 0.447869
7.17902 2.09408 10.55985 -1.174855 2.850346 -2.618985
10.41305 5.75108 13.71905 -2.969290 -0.764093 -1.088308
11.67300 3.31973 11.87491 -1.221226 3.759273 -0.889260
8.97303 4.70471 11.01720 -2.115571 -2.574897 2.883633
8.15787 0.52403 15.38294 0.560463 3.898385 0.864233
6.13755 4.84027 0.50651 2.488436 2.215322 1.328010
8.95434 7.96240 5.66920 3.784959 0.312390 1.404160
6.46277 7.75883 1.65076 -0.226992 1.184014 -3.373831
10.80157 10.47336 6.66959 -2.648107 1.642186 -2.136922
11.26595 9.37681 3.68704 1.124280 -1.108496 3.881616
8.47585 5.58914 7.82143 1.366049 13.581931 6.935495
5.79161 7.00408 7.72205 1.636833 -3.571087 0.075875
6.13996 4.99967 9.87305 4.264185 -0.053081 1.178679
9.69394 8.94821 14.21207 -0.931126 -1.391605 -2.569312
7.89349 7.70058 10.21483 -3.531050 -0.219497 -0.697404
10.89285 11.70108 12.64812 -2.824084 -0.292857 2.329309
10.59790 9.01012 11.05159 0.985351 3.897965 1.723691
7.91815 10.46089 11.85767 1.487211 -3.937996 -0.071792
8.63064 6.65431 16.33639 -2.958371 0.836674 -1.847843
5.69568 7.35667 15.60575 -2.105043 -3.057133 2.264851
6.71598 2.66782 5.43022 4.175690 -2.654252 -1.828340
5.96110 1.14584 3.00601 2.968237 -6.061637 -0.666643
8.22073 12.01863 7.51656 1.084487 3.289119 -0.744740
5.12384 13.11534 7.61144 1.584483 0.580930 -2.603323
9.08665 14.33593 13.26506 4.299096 1.365359 -1.155698
7.57146 14.23223 9.61649 -3.140211 1.694855 -1.732172
10.64478 0.24093 13.45878 -4.033547 0.172260 0.021150
10.75688 15.37049 10.80130 1.576826 1.735224 3.056336
7.79944 16.73021 11.66682 0.775348 -3.531971 -1.268903
9.76683 12.43479 15.46479 -1.991087 2.098936 -2.987374
14.91994 2.59148 5.48773 3.776473 0.319711 -0.254137
13.57426 3.43531 0.49400 -3.128412 -0.777268 1.858832
16.95188 5.10704 5.28680 -3.634006 0.002013 -0.966191
0.11343 2.79295 3.14519 -0.224193 3.907528 -0.074421
14.55253 4.95430 3.27663 -0.702430 -3.981186 -1.000388
14.96978 0.54017 8.06411 -0.794587 3.739083 -1.406371
13.04176 0.66016 10.66150 0.515075 -2.357661 -2.961458
14.62356 2.52464 13.27432 2.048147 1.689767 2.907377
13.77108 3.39031 9.23102 -2.132764 -1.825848 2.391735
14.33215 5.37066 14.80945 3.260627 0.849443 -1.185086
14.17361 5.35361 11.70573 -1.148105 -4.243357 1.361107
13.59244 0.74727 15.68646 1.468012 3.872654 0.029651
10.82763 2.62453 15.86479 0.700700 -3.205660 -1.186508
12.24274 6.00477 1.66615 4.161363 -0.898865 0.483096
16.88212 8.33896 5.74034 -3.997722 0.364168 -1.704755
14.02026 8.52685 2.48431 -3.201871 -2.559957 0.578880
16.58059 11.57763 5.45155 -3.685448 -1.016130 1.461901
16.25513 9.74253 3.09524 2.543216 1.863719 3.250752
13.96001 9.60257 5.33415 1.520669 -1.416077 -3.221367
10.73052 7.61502 8.16436 -0.458498 -3.526950 -3.670322
11.62545 5.77101 9.82052 3.124499 -2.654791 -0.001565
15.02778 8.54202 15.24410 4.064556 -1.134852 -1.509911
12.60507 9.01877 8.58945 -0.819843 0.846292 3.137371
16.92220 11.20013 15.34061 -3.811408 0.307245 -2.415071
0.84634 8.80266 13.65282 -2.195887 3.263920 -1.339811
15.20599 6.41744 0.51500 -2.680777 2.494683 -2.211918
14.84020 14.33864 5.32054 3.532685 -0.564871 0.603672
13.96498 15.20021 16.92863 -1.476383 -2.709489 1.228627
16.95422 0.05652 5.49098 -3.499645 0.025099 0.085005
0.48576 14.74576 3.40816 -0.407267 4.071114 -0.515550
15.00253 16.35256 2.83691 0.292758 -3.425751 1.020209
14.04229 11.93813 7.52476 0.564157 3.645397 0.100978
11.17290 13.54678 7.61933 0.715912 -3.937198 0.262551
11.95844 11.85809 10.15390 2.112723 -1.224307 -3.113352
16.20283 13.58273 13.33193 -1.792276 2.189964 2.809047
13.62890 14.61564 9.41991 -3.520490 -1.053272 1.204566
16.26727 16.78784 14.08122 -3.378502 0.449350 -0.971801
16.34725 15.65328 11.05655 1.868667 0.658753 3.600824
13.54054 15.32507 12.63576 2.469754 0.919319 -3.194150
14.17097 12.39223 15.48267 1.830333 3.634231 -0.031348
12.02827 14.28343 14.40060 -1.305440 -3.086535 1.985826
2.78323 4.86536 2.92341 -0.291150 -2.576711 0.279921
0.65690 12.32958 1.86326 0.549319 0.534116 -0.298708
5.25657 2.11497 15.97989 0.153605 -2.243084 -0.088578
6.02141 3.96487 7.16802 -3.264196 4.777244 -0.306272
0.61447 11.31228 11.92889 4.380683 0.200685 -1.040796
4.66972 13.55904 16.05988 0.127453 0.138451 0.274470
2.13480 15.34308 9.62376 -1.270594 5.116072 1.183532
8.75084 10.79227 4.58221 0.947691 -3.833361 0.538708
8.65549 2.41110 3.14303 -0.538945 -3.094215 -0.199414
7.56304 14.92907 6.49843 1.627650 -2.225698 0.391860
11.91409 0.96174 1.27397 1.675222 -0.143250 -0.550691
12.54904 6.83102 4.65703 -7.578538 4.700689 -2.561501
13.56357 7.36643 10.09820 0.321886 -1.296268 -0.625358
13.63754 9.58066 11.42915 -3.797199 1.388869 0.807783
2.01841 3.93360 15.48961 -0.767342 1.267919 0.262948
0.80539 8.56653 10.61018 0.945256 -0.290366 0.999170
8.30605 4.36531 7.22004 3.296763 -2.237383 -0.944841
6.30918 10.13351 16.65622 -2.833073 -3.112137 -1.203819
8.18211 16.18366 2.73100 -0.213369 -1.277909 -3.364823
7.96829 16.99381 4.91157 -1.369231 2.244147 1.589227
4.06208 7.05293 9.70099 -2.043810 0.013050 -0.270938
1.30976 3.16980 11.79856 2.166141 -1.210767 -0.495430
7.41779 6.79986 13.35023 1.828561 0.807599 1.377900
4.87104 9.23919 5.07788 -1.617516 -0.110290 1.136728
2.03345 9.36854 1.27734 -1.713552 -1.558519 0.438286
15.50676 6.31084 7.96867 0.140619 -0.455537 0.585869
1.59229 7.89367 7.66964 -0.879549 -1.235543 -0.292286
1.01722 10.76790 8.69450 -0.362692 0.806337 -0.603240
2.84843 13.68641 9.02983 3.028164 -6.525301 -2.843439
7.43334 10.75493 2.64641 -1.777400 -1.125038 -2.752417
7.04538 11.97104 0.18933 2.277075 4.871229 1.823209
9.76912 12.84109 4.73675 4.304119 5.826163 0.738934
8.09416 15.12934 16.16780 1.378423 -0.958070 0.569232
15.14088 13.10798 2.18545 0.863922 0.764532 -1.191995
5.32659 9.80748 9.85286 -0.192441 1.041891 0.595969
7.01302 12.79000 13.82125 -0.760619 -2.220436 -0.217119
12.11727 14.73206 2.60683 -0.570685 2.225261 0.754402
11.72550 1.30795 7.69555 0.741773 0.120840 -1.257881
0.09986 4.74811 13.15921 -3.035211 1.563208 1.631178
14.18215 6.67646 4.84381 12.420529 -0.855795 1.379588
15.30370 10.50487 12.58209 -0.378671 0.900203 4.750238
12.78654 8.35458 16.47423 0.909929 0.645806 0.007474
11.62644 12.90005 0.35443 0.231766 0.115629 0.509409
3.26236 5.44485 2.15007 0.629811 0.147052 -0.666738
1.71247 12.45270 2.10695 1.481625 -0.653186 -0.267336
4.61900 2.40203 16.84366 0.114042 -0.224854 -0.224882
2.21781 5.58552 3.49612 -0.472384 0.260401 0.695461
0.28695 11.64488 1.10333 0.273468 -1.091194 -1.218572
5.56907 3.01334 15.45943 0.161678 0.317742 -0.242412
6.09243 8.98333 4.65190 0.726666 0.247415 -0.730274
2.26373 10.10993 0.18580 -0.253190 0.801833 -0.053177
15.02175 7.48130 8.52496 0.643642 -0.186826 -1.024261
2.44372 8.88141 7.40896 0.886010 -0.093297 0.059823
2.04163 10.48000 9.57167 -0.007233 1.020144 -0.763746
3.99264 12.95514 9.12426 0.628227 -1.386441 -0.676472
6.92300 12.01421 2.87135 -0.340742 -0.609616 0.006274
7.27844 12.55328 1.33730 1.160936 2.634748 0.588248
8.51375 13.23294 4.53345 -0.357877 -0.024205 0.334447
6.97902 15.68309 15.68333 -0.360680 -0.754835 -0.426071
14.44529 12.31322 2.94724 -1.403250 -0.259074 0.826164
5.89174 10.04254 8.65201 0.834532 -0.151587 0.118466
6.86177 13.92345 13.15155 0.287943 0.865219 0.311865
11.95051 13.48892 3.04654 0.632849 -0.484608 -0.020853
10.65051 1.02032 8.42841 -0.016953 -0.126264 0.912642
0.32090 5.84827 12.42937 -0.540499 0.379115 -0.220799
13.55684 5.51410 5.13498 3.556120 -2.050307 1.805249
16.00821 10.26291 11.51568 0.785853 -0.694619 -0.316191
11.50430 8.09094 16.35543 -1.115960 -0.727757 0.568820
11.74582 11.56594 0.26938 0.374168 -0.304112 -0.741044
6.95714 4.06000 6.71503 -1.635290 0.428339 -0.753721
6.03176 3.80755 8.24547 0.955301 2.144886 0.660376
5.55161 3.11980 6.64179 -0.067587 2.047671 -2.221569
0.00117 11.47155 12.73739 -0.670352 1.116783 1.662878
1.39770 12.07317 11.96749 0.440726 0.265713 -0.116592
0.07241 11.43081 11.01999 -0.313805 0.421758 -0.907464
5.74205 13.51798 15.74974 -1.173833 0.294915 0.068715
4.29539 14.60478 16.04105 0.005395 -0.417049 -0.171057
4.61207 13.20452 0.10245 -0.074912 0.090811 -0.109470
1.47561 14.60137 9.19243 -2.397089 1.206530 0.495503
2.52211 16.02074 8.84044 -0.081956 0.087020 0.144201
2.98592 14.91332 10.17129 -0.045859 1.798997 1.707951
7.85419 10.28054 4.28826 -0.302704 -1.221096 1.162362
8.47642 11.45984 5.33401 -1.295628 -0.174311 1.502795
9.16822 11.39342 3.75341 -0.405796 -1.694005 -0.049770
9.56764 2.38591 3.75510 -0.089733 -0.878014 -0.974875
8.81832 1.84184 2.21208 0.683563 0.171081 0.750575
8.43796 3.46622 3.00846 0.626050 0.046012 -0.116540
6.93104 15.50249 7.13261 -1.499217 0.695458 1.484105
7.35066 14.06314 5.84725 -0.448149 -0.496404 0.143974
6.95523 15.45534 5.73843 -0.203854 0.215840 -0.281349
12.62573 1.13039 2.11748 -0.407408 -0.082019 -0.438264
10.94108 1.30823 1.51203 -1.132575 0.364594 0.446477
11.90038 16.89743 1.02078 -0.105278 -0.118725 -0.116992
13.02392 6.07032 3.96764 -3.513885 0.055461 -1.790868
12.88795 6.76625 5.72004 -3.181327 0.618967 1.169347
11.45665 6.68944 4.68076 -0.808980 -0.534540 0.116079
14.07803 8.27478 9.96292 0.928020 0.543168 -0.675445
12.91577 7.42862 10.97303 -0.429758 -0.423434 -0.398845
14.23994 6.55520 10.21574 0.768427 -0.820141 0.334621
13.40228 10.09733 12.41119 -0.940362 -0.580262 -1.464577
13.81608 8.56705 11.63071 0.253851 -0.736704 0.986002
14.50608 9.99522 10.99433 -0.177829 0.323497 -1.788236
2.24592 4.21767 14.45779 -0.468502 -0.298052 0.351089
2.89034 3.58931 16.01853 0.224432 -0.115838 0.066704
1.26171 3.17851 15.50927 -0.963735 -0.261970 -0.178020
1.36732 7.62577 10.53496 -0.372464 -0.096440 0.328469
16.73802 8.35478 10.68533 -0.223272 -0.139545 0.027714
1.01824 9.07066 9.65969 -0.420098 -0.672275 0.501354
7.85762 5.13061 6.48733 -0.123567 -1.794614 -2.890721
7.69687 4.24378 8.15097 -0.014020 -2.481494 0.611017
9.45143 4.54037 7.38944 1.113863 -2.980258 -1.420735
5.64496 11.03606 16.40041 0.189945 -2.447609 -0.350634
7.35602 10.34012 16.43887 0.176501 -1.604709 -0.617049
5.95362 9.30270 16.05926 -0.220688 -0.593540 -0.488576
8.72816 15.97372 1.80688 -0.081234 -0.269359 -0.431305
8.67582 0.00854 3.20225 0.312588 0.018310 -0.798426
8.22919 15.31266 3.36936 0.468204 -0.494466 -0.164397
9.01633 16.91760 4.70849 0.721401 -0.309774 0.592651
7.40932 16.14713 4.49743 0.141642 0.606163 0.682192
7.81418 0.05672 5.97341 0.084638 0.237768 0.575559
4.82770 6.32157 9.81889 0.200233 -0.560271 0.436091
4.45811 7.88769 9.12756 -0.320364 -0.060569 0.201033
3.67121 7.34485 10.68386 0.115249 0.185546 -0.036715
1.42467 2.08934 11.67142 0.341679 0.164991 -0.186766
1.62061 3.35788 12.84561 0.122972 -0.339760 -0.765903
0.28225 3.44994 11.61818 0.057993 -0.549004 -0.582695
6.56569 6.90079 14.04635 0.684498 0.025645 -0.606523
7.45121 7.52473 12.51819 0.721436 -0.643147 0.706465
7.42372 5.85658 12.89728 0.141325 -1.579059 -0.420931
-----------------------------------------------------------------------------------
total drift: 0.039209 0.036350 -0.053218
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.1590921461 eV
energy without entropy= -1804.1185572842 energy(sigma->0) = -1804.14558053
d Force = 0.6198221E-01[ 0.619E-01, 0.620E-01] d Energy = 0.6196643E-01 0.158E-04
d Force =-0.9453015E-02[-0.963E-02,-0.928E-02] d Ewald =-0.9453093E-02 0.783E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.53E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 186 -------------------------------------------
--------------------------------------------
Iteration 186( 1) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 186( 2) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 186( 3) number of electron 1312.0000262 magnetization
--------------------------------------------
Iteration 186( 4) number of electron 1312.0000262 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.8994862 -508.1608604 -544.7372395 -5.3569060 -4.4512630 36.7551554
in kB -174.1098419 -165.7162244 -177.6441392 -1.7469394 -1.4516004 11.9862155
external PRESSURE = -172.4900685 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.01 kB
total pressure = -168.49 kB
Total+kin. -170.045 -161.409 -174.001 -2.245 -1.073 12.113
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12521 1.33666 16.78608 0.166588 -0.605544 0.019231
4.13474 1.63281 6.54960 -2.084388 -0.846030 -1.343162
1.37629 3.74573 1.97380 -1.155183 -0.289796 -0.677379
4.15717 4.05818 4.13426 0.946630 0.473915 1.295666
1.77540 1.76827 8.62012 -0.038421 0.936360 0.074595
4.08665 1.03108 14.66412 -0.921364 -0.747411 -1.331763
2.40397 4.12720 10.64619 0.802143 0.992466 -1.677195
4.57451 3.98528 13.03016 0.312361 -0.052792 -0.400344
1.39718 5.47906 16.38938 -1.167481 1.068020 0.662184
4.99751 5.44356 6.84137 -2.544734 1.526113 -1.103449
0.97822 10.59938 2.66099 -0.641583 -0.116307 2.277016
3.99590 10.73496 3.83887 -1.184040 1.005864 -1.819952
2.63271 6.35041 8.69393 0.753198 -2.452142 -0.126233
3.99951 6.59815 15.27453 -0.776289 0.285894 0.485550
1.39555 9.61720 12.04259 1.216799 -0.642887 1.759689
4.21357 9.19147 13.34187 -0.239781 0.342432 -0.691823
1.24087 13.26284 0.27289 -0.183529 1.182455 -0.987833
4.01149 13.25811 5.88115 -1.391601 -0.485639 -0.203171
1.52438 15.85440 2.12409 -0.297740 0.215273 -0.092022
4.09860 16.17261 4.30018 -0.300837 0.072262 -0.396542
1.48969 12.63323 7.77250 -0.658674 -0.265553 -3.209571
3.63473 12.44866 15.00145 -1.597967 -0.867610 -1.422169
1.20679 16.34058 10.87243 -2.800735 2.505661 2.545496
3.83147 15.29886 12.83547 -0.641821 -0.134473 0.243900
6.87493 1.21308 16.74795 0.884059 -0.865275 0.180044
8.16579 2.78422 6.40405 1.774973 -4.832446 -1.409360
7.01204 3.81036 2.00249 -0.605718 0.305700 -0.993703
10.05566 4.15640 4.24608 0.601320 -0.108108 -0.389593
6.64655 1.48654 8.77652 0.942115 -1.103590 1.246457
9.64116 1.56188 14.56434 0.068821 0.098472 -0.371835
7.18943 3.98547 11.03493 0.116615 -0.639842 0.461667
9.97994 4.17263 12.52807 0.287622 0.350686 0.195215
6.73070 6.66294 0.02266 0.717954 -0.265896 0.604223
9.77630 6.67675 6.79530 1.741492 2.773900 -0.195637
6.05705 9.64893 1.45811 -2.153436 -1.532662 0.340348
10.02097 9.58412 5.21111 1.035848 -0.453202 0.492943
7.09504 6.38607 8.93041 -1.827739 1.490108 1.297243
8.98641 7.03012 14.35803 2.047154 -0.063983 0.732042
6.78133 9.00668 11.19225 2.126839 0.129736 0.631923
9.74172 9.99835 12.45280 0.122386 -0.285853 -0.542314
8.04873 13.04864 15.67048 2.408878 1.023713 -0.827548
10.01597 12.21688 6.76934 0.428669 -0.236780 2.775018
6.37710 16.55784 2.34525 -1.529824 0.399087 -1.316861
7.28170 1.58699 4.11736 -1.950667 -0.074072 0.029429
7.09388 13.61053 7.76615 0.348752 -1.804923 1.821941
10.46638 13.17370 13.93677 0.099719 -0.232768 0.277106
6.58009 15.69670 10.38892 0.732519 -0.898062 -0.459607
9.59239 15.91873 12.30777 0.437907 -0.345034 0.017343
12.48508 1.94925 16.78038 0.842005 1.002857 -1.360569
16.02680 1.43709 6.61584 0.292422 -0.099887 0.298287
12.97094 4.36883 2.17053 -0.665415 -0.466521 -1.622237
15.86327 3.83938 4.27453 1.274731 -0.263350 0.301065
13.43992 1.47047 8.94884 1.361020 0.178614 2.355441
15.24562 1.38132 14.75870 -0.706677 -0.523212 0.057964
12.79665 4.42602 10.67386 -0.661514 0.425554 -0.271362
14.98551 4.45653 13.25816 -2.344177 0.694048 0.235031
13.59245 7.26280 1.11669 0.641979 -0.899785 1.186327
15.95747 6.65189 5.90881 4.190951 0.586681 0.213270
12.95693 8.58069 4.06139 0.062729 4.079636 -2.355468
15.87707 9.80059 4.92914 0.579702 -0.310773 -0.982676
12.46648 7.05683 8.59704 -3.972022 2.334331 2.465421
15.51245 6.68350 15.65121 -0.397363 -0.346500 0.208605
12.18825 9.87600 10.26906 -2.324170 0.321541 -2.881439
16.31592 9.70860 14.26902 2.182638 -1.307492 2.284543
13.00978 13.74162 15.99040 1.288071 0.151612 -1.201980
15.55961 12.86896 6.47583 0.209484 0.649750 -0.040860
14.10273 14.92439 1.84020 0.231408 0.847390 -0.592835
16.05331 15.63981 4.31837 0.026347 -0.273797 -1.120418
12.71128 12.95874 8.67507 -0.670775 0.017854 0.369761
15.95913 12.85775 15.13148 0.267311 -0.364625 0.264365
12.74391 15.72334 10.85386 0.369977 0.543070 0.259018
15.55671 15.38941 12.82219 0.336998 -0.052470 -1.025220
0.33801 16.97296 1.02666 3.881510 0.425550 -0.163354
3.19718 3.00290 5.51268 3.772341 -1.136116 -0.587267
2.25822 2.50790 0.79457 -4.026707 -0.405768 0.839729
4.97341 5.57377 4.98650 -1.477274 -2.658294 1.928343
5.55942 2.98699 3.19737 -1.201038 6.990879 -0.473927
2.81830 0.57800 7.54336 0.211087 4.134731 0.328863
0.40406 2.59418 7.47889 0.053177 -3.874247 0.546878
0.91672 1.10019 10.22067 2.069767 -2.465180 -2.760756
3.98563 2.09296 12.98022 1.312507 1.949992 3.150277
3.04157 3.05411 9.23761 -3.832867 -0.946006 1.383040
4.06643 4.69339 14.77833 3.042444 3.315575 -3.329307
6.49202 4.10827 12.84328 -2.859034 -0.741594 -3.223587
3.80351 4.98175 11.62917 -0.729832 -3.936013 1.397957
2.19086 0.49641 15.28559 1.363307 2.508382 1.926863
16.54385 2.37199 15.98889 0.191360 -3.994121 -0.822080
0.42482 4.96793 0.90952 3.864091 -1.197418 -0.684377
4.81796 12.47310 4.30638 -3.003050 -1.136795 2.263168
4.24610 10.17548 1.99206 3.656379 0.761580 2.686475
2.09251 10.81484 4.20613 1.896215 -0.923143 -3.805457
3.25046 5.11113 7.45230 2.540522 3.270541 0.840669
1.46512 5.48722 9.85791 3.714444 -1.069382 -0.725621
3.10274 7.78133 14.06546 4.668945 0.008044 1.170795
4.72256 10.71515 14.65750 -3.496559 -0.019725 -2.340468
5.83537 8.27075 12.69273 -3.214668 4.621800 -1.869784
3.28441 9.89017 11.90780 -1.501714 -2.143188 3.582231
2.90938 6.54864 16.79709 -0.184925 -1.649885 -3.784257
0.31366 6.41649 15.16738 -1.786031 -0.528199 4.490702
3.34080 15.06017 5.60872 3.100083 -1.120545 -2.331613
2.45063 14.64613 0.89911 -3.933680 -0.164806 1.279840
5.13693 0.54249 5.29148 -4.356905 -0.975296 1.286447
5.28074 15.28232 3.14923 -0.470587 3.810695 1.079134
2.75537 0.01099 3.15105 0.354160 -3.836354 0.308634
2.35978 12.28384 6.13403 2.012626 2.978446 2.732906
16.83962 13.64497 7.62847 1.019755 -3.301415 -1.861196
3.09611 13.45216 13.37607 2.174334 1.435668 1.651251
4.92258 16.28439 14.17367 -3.765874 1.291216 -1.777359
4.86283 14.87268 11.14520 0.961889 2.187542 1.762594
2.21418 16.42201 12.53739 1.372483 -2.312898 -2.513632
2.05789 11.95415 16.04313 2.201868 3.623357 0.395632
16.70732 14.03658 16.42629 1.589512 -3.912878 -1.233095
6.17285 16.63492 0.51880 1.160478 3.142024 1.989847
9.56120 2.59786 5.26681 -0.711254 2.914998 4.129745
7.90268 2.31434 1.09113 -5.061566 0.409674 -4.160361
10.90829 5.49841 5.57576 -3.866494 -1.014611 0.433586
11.54371 3.33432 3.09581 0.802116 3.587542 0.248424
8.43446 4.95496 3.12470 0.267026 0.123531 0.301413
8.18509 1.43787 7.69715 -3.175303 2.408266 0.039556
5.29613 2.53964 7.91047 -1.912733 -9.963116 2.864799
5.98578 16.77124 8.90828 2.368581 1.283205 2.538376
8.83043 2.87125 13.43030 4.041450 -0.036405 0.447407
7.17899 2.09410 10.55984 -1.175078 2.850032 -2.619416
10.41304 5.75109 13.71905 -2.968880 -0.764231 -1.088222
11.67302 3.31977 11.87490 -1.221048 3.759149 -0.889506
8.97301 4.70466 11.01719 -2.115269 -2.574667 2.883771
8.15791 0.52409 15.38295 0.560189 3.897936 0.863996
6.13757 4.84027 0.50653 2.489242 2.214685 1.329016
8.95430 7.96236 5.66922 3.785703 0.312617 1.403658
6.46278 7.75887 1.65075 -0.225912 1.183531 -3.373689
10.80155 10.47338 6.66953 -2.647651 1.641383 -2.136453
11.26594 9.37680 3.68699 1.123491 -1.108938 3.881294
8.47577 5.58924 7.82151 1.360059 13.558334 6.924260
5.79160 7.00401 7.72207 1.637500 -3.570747 0.076432
6.13992 4.99968 9.87310 4.264877 -0.052878 1.178289
9.69392 8.94817 14.21210 -0.931151 -1.392527 -2.568219
7.89348 7.70060 10.21484 -3.530665 -0.220516 -0.697858
10.89288 11.70108 12.64815 -2.824193 -0.293378 2.328432
10.59788 9.01016 11.05157 0.985694 3.897533 1.723280
7.91815 10.46084 11.85760 1.487548 -3.938283 -0.071566
8.63067 6.65429 16.33633 -2.958013 0.837313 -1.846978
5.69567 7.35662 15.60572 -2.104329 -3.057116 2.265796
6.71606 2.66782 5.43023 4.174386 -2.654414 -1.828607
5.96118 1.14571 3.00594 2.966585 -6.056570 -0.665038
8.22079 12.01857 7.51650 1.084719 3.289214 -0.744040
5.12382 13.11535 7.61141 1.585583 0.580824 -2.603976
9.08668 14.33603 13.26506 4.298362 1.365928 -1.156592
7.57145 14.23221 9.61657 -3.140138 1.695404 -1.732444
10.64476 0.24095 13.45874 -4.033897 0.172120 0.020556
10.75690 15.37044 10.80141 1.577220 1.735668 3.055144
7.79942 16.73016 11.66681 0.775042 -3.531775 -1.269712
9.76676 12.43485 15.46472 -1.991131 2.098278 -2.986601
14.92003 2.59145 5.48772 3.775697 0.320289 -0.253735
13.57422 3.43525 0.49397 -3.127791 -0.774859 1.859426
16.95186 5.10700 5.28682 -3.631756 -0.001382 -0.966275
0.11352 2.79292 3.14526 -0.224603 3.907682 -0.075055
14.55252 4.95419 3.27660 -0.702696 -3.980491 -0.999824
14.96978 0.54014 8.06405 -0.795112 3.739227 -1.405585
13.04175 0.66012 10.66145 0.515106 -2.357405 -2.961768
14.62360 2.52467 13.27444 2.047987 1.689772 2.906566
13.77099 3.39033 9.23096 -2.132127 -1.826319 2.391516
14.33222 5.37066 14.80948 3.259960 0.849929 -1.184950
14.17363 5.35362 11.70572 -1.148292 -4.243579 1.361283
13.59237 0.74738 15.68646 1.469534 3.872401 0.028561
10.82766 2.62449 15.86484 0.700190 -3.204735 -1.187432
12.24275 6.00479 1.66619 4.160511 -0.897957 0.482246
16.88207 8.33890 5.74033 -3.997383 0.364805 -1.704067
14.02020 8.52693 2.48435 -3.201160 -2.560586 0.577559
16.58052 11.57769 5.45155 -3.684851 -1.016896 1.462537
16.25511 9.74255 3.09531 2.542513 1.862414 3.251232
13.96004 9.60251 5.33414 1.519332 -1.414854 -3.220909
10.73048 7.61499 8.16436 -0.458472 -3.526475 -3.670233
11.62548 5.77094 9.82052 3.124382 -2.654691 -0.001367
15.02785 8.54203 15.24410 4.064072 -1.135651 -1.509609
12.60506 9.01878 8.58946 -0.819860 0.845981 3.137282
16.92214 11.20015 15.34061 -3.810552 0.306007 -2.415762
0.84635 8.80268 13.65278 -2.196213 3.263531 -1.339496
15.20593 6.41747 0.51493 -2.680631 2.494720 -2.210870
14.84023 14.33860 5.32054 3.532676 -0.565189 0.604988
13.96496 15.20017 16.92875 -1.475049 -2.708262 1.226149
16.95418 0.05654 5.49098 -3.498809 0.025929 0.086084
0.48575 14.74585 3.40819 -0.405692 4.070451 -0.515756
15.00257 16.35247 2.83688 0.294728 -3.423625 1.021513
14.04224 11.93820 7.52478 0.563676 3.644808 0.101728
11.17290 13.54673 7.61931 0.715574 -3.937137 0.263403
11.95854 11.85812 10.15393 2.112516 -1.223953 -3.113884
16.20283 13.58279 13.33198 -1.792186 2.190416 2.807518
13.62881 14.61562 9.41988 -3.520676 -1.052989 1.204759
16.26720 16.78787 14.08114 -3.378207 0.449461 -0.971751
16.34724 15.65336 11.05656 1.868296 0.658482 3.601468
13.54055 15.32514 12.63568 2.469256 0.919119 -3.194536
14.17097 12.39226 15.48269 1.831745 3.632994 -0.032808
12.02823 14.28340 14.40061 -1.306154 -3.086047 1.983381
2.78329 4.86532 2.92344 -0.292514 -2.575240 0.278252
0.65702 12.32961 1.86326 0.550542 0.530997 -0.301328
5.25659 2.11491 15.97989 0.151113 -2.241637 -0.086283
6.02141 3.96506 7.16796 -3.271173 4.769921 -0.302277
0.61457 11.31229 11.92888 4.385302 0.200530 -1.045855
4.66967 13.55902 16.05979 0.129514 0.142233 0.277661
2.13478 15.34319 9.62379 -1.266657 5.116079 1.186014
8.75089 10.79216 4.58226 0.951275 -3.832882 0.532580
8.65552 2.41101 3.14296 -0.537019 -3.093335 -0.198604
7.56307 14.92901 6.49842 1.623947 -2.225062 0.387381
11.91414 0.96174 1.27396 1.679654 -0.143724 -0.550900
12.54885 6.83099 4.65696 -7.583570 4.691704 -2.553431
13.56359 7.36640 10.09825 0.315028 -1.299187 -0.625144
13.63750 9.58064 11.42913 -3.801501 1.393437 0.812026
2.01840 3.93358 15.48954 -0.768713 1.270305 0.264283
0.80535 8.56653 10.61022 0.945252 -0.293373 0.997049
8.30613 4.36527 7.22004 3.300371 -2.224502 -0.939587
6.30919 10.13341 16.65620 -2.834855 -3.107564 -1.201921
8.18211 16.18372 2.73097 -0.214475 -1.280331 -3.367249
7.96828 16.99371 4.91166 -1.371772 2.246902 1.586218
4.06211 7.05289 9.70104 -2.047277 0.014682 -0.271361
1.30986 3.16984 11.79849 2.167321 -1.213002 -0.491829
7.41774 6.79980 13.35027 1.829460 0.813280 1.379151
4.87110 9.23920 5.07783 -1.618873 -0.109678 1.137339
2.03349 9.36850 1.27742 -1.713421 -1.557420 0.436614
15.50673 6.31080 7.96868 0.138826 -0.451103 0.586977
1.59229 7.89367 7.66963 -0.879145 -1.235297 -0.292008
1.01719 10.76789 8.69448 -0.359325 0.805849 -0.600537
2.84850 13.68638 9.02980 3.032713 -6.526368 -2.840051
7.43334 10.75495 2.64641 -1.776702 -1.121337 -2.750342
7.04539 11.97107 0.18931 2.273317 4.865242 1.822610
9.76914 12.84111 4.73679 4.302757 5.822301 0.739767
8.09414 15.12938 16.16781 1.377479 -0.958321 0.569154
15.14085 13.10798 2.18537 0.867022 0.766073 -1.193915
5.32653 9.80747 9.85289 -0.191165 1.041598 0.594264
7.01306 12.78998 13.82128 -0.760202 -2.221741 -0.216890
12.11724 14.73209 2.60680 -0.570206 2.226233 0.753937
11.72551 1.30801 7.69554 0.740659 0.120978 -1.257090
0.09985 4.74816 13.15924 -3.033795 1.562283 1.629615
14.18224 6.67644 4.84384 12.418435 -0.853028 1.385084
15.30376 10.50488 12.58212 -0.381985 0.901160 4.751945
12.78656 8.35455 16.47424 0.910121 0.646107 0.008016
11.62649 12.90007 0.35442 0.231414 0.114509 0.508919
3.26214 5.44503 2.15003 0.629828 0.145761 -0.665582
1.71276 12.45260 2.10679 1.479752 -0.654188 -0.268095
4.61900 2.40189 16.84384 0.115844 -0.225271 -0.227925
2.21772 5.58543 3.49609 -0.471980 0.259429 0.695613
0.28748 11.64454 1.10322 0.275219 -1.088217 -1.216134
5.56900 3.01331 15.45938 0.161351 0.317276 -0.241642
6.09237 8.98335 4.65171 0.728339 0.247008 -0.730909
2.26350 10.11013 0.18591 -0.253237 0.800563 -0.052193
15.02186 7.48155 8.52500 0.644937 -0.191066 -1.025673
2.44382 8.88134 7.40901 0.885684 -0.093324 0.059766
2.04197 10.48022 9.57160 -0.011061 1.019880 -0.766085
3.99283 12.95481 9.12403 0.621931 -1.384273 -0.677640
6.92293 12.01443 2.87125 -0.339095 -0.613155 0.005922
7.27850 12.55358 1.33713 1.160544 2.633690 0.587963
8.51378 13.23289 4.53344 -0.358835 -0.023870 0.334674
6.97886 15.68277 15.68327 -0.360873 -0.754122 -0.425877
14.44540 12.31321 2.94710 -1.405094 -0.260845 0.828039
5.89172 10.04256 8.65197 0.833580 -0.151911 0.120138
6.86143 13.92326 13.15147 0.287689 0.866450 0.311599
11.95061 13.48893 3.04646 0.632914 -0.485126 -0.021131
10.65057 1.02000 8.42837 -0.016423 -0.126279 0.912209
0.32055 5.84837 12.42932 -0.540229 0.378587 -0.220506
13.55735 5.51384 5.13538 3.552319 -2.038975 1.802460
16.00828 10.26293 11.51590 0.787743 -0.695822 -0.320257
11.50443 8.09062 16.35534 -1.117577 -0.728182 0.568717
11.74608 11.56595 0.26919 0.373727 -0.303597 -0.741001
6.95681 4.05995 6.71471 -1.626814 0.430245 -0.754746
6.03151 3.80800 8.24550 0.953933 2.141561 0.657137
5.55163 3.12018 6.64132 -0.068925 2.047329 -2.215511
0.00171 11.47184 12.73743 -0.676392 1.117314 1.669963
1.39788 12.07317 11.96737 0.440737 0.264475 -0.117175
0.07237 11.43104 11.02015 -0.314657 0.421594 -0.908691
5.74211 13.51808 15.74975 -1.176104 0.295186 0.068816
4.29523 14.60486 16.04130 0.006700 -0.420349 -0.171577
4.61209 13.20436 0.10237 -0.074919 0.091137 -0.110730
1.47540 14.60162 9.19245 -2.392973 1.205929 0.495667
2.52221 16.02098 8.84052 -0.083386 0.084769 0.145992
2.98596 14.91387 10.17180 -0.051423 1.797251 1.700611
7.85416 10.28051 4.28859 -0.305494 -1.221976 1.158183
8.47632 11.45961 5.33388 -1.296514 -0.167949 1.509060
9.16825 11.39340 3.75349 -0.405941 -1.694275 -0.050288
9.56766 2.38570 3.75510 -0.090062 -0.879329 -0.974392
8.81841 1.84156 2.21207 0.682854 0.173456 0.751633
8.43841 3.46635 3.00879 0.622790 0.043438 -0.119936
6.93099 15.50241 7.13262 -1.498767 0.694303 1.483102
7.35066 14.06284 5.84734 -0.447903 -0.493009 0.145807
6.95513 15.45536 5.73829 -0.200646 0.212697 -0.277783
12.62593 1.13037 2.11749 -0.409564 -0.082337 -0.440457
10.94122 1.30843 1.51183 -1.135013 0.365171 0.447701
11.90038 16.89740 1.02072 -0.105385 -0.117279 -0.116370
13.02351 6.07009 3.96726 -3.510191 0.062361 -1.779667
12.88737 6.76656 5.72035 -3.180248 0.619163 1.153408
11.45636 6.68937 4.68093 -0.801507 -0.532072 0.110176
14.07800 8.27460 9.96292 0.930680 0.548405 -0.675557
12.91559 7.42859 10.97296 -0.428573 -0.422458 -0.399237
14.23978 6.55513 10.21589 0.770035 -0.821626 0.334406
13.40194 10.09736 12.41122 -0.937627 -0.580787 -1.467231
13.81636 8.56728 11.63095 0.253782 -0.743210 0.985776
14.50582 9.99523 10.99421 -0.172526 0.326770 -1.788735
2.24579 4.21782 14.45777 -0.467359 -0.298142 0.350246
2.89023 3.58942 16.01861 0.226419 -0.116731 0.066616
1.26171 3.17854 15.50920 -0.964529 -0.262985 -0.177980
1.36740 7.62581 10.53460 -0.373445 -0.095605 0.330553
16.73796 8.35463 10.68523 -0.222206 -0.139252 0.027824
1.01828 9.07049 9.65969 -0.420360 -0.669801 0.500539
7.85734 5.13037 6.48666 -0.116888 -1.795783 -2.879034
7.69670 4.24297 8.15104 -0.006201 -2.472913 0.604763
9.45215 4.53996 7.38906 1.099134 -2.974707 -1.418943
5.64454 11.03582 16.40012 0.194868 -2.448606 -0.347920
7.35602 10.33990 16.43859 0.176408 -1.603027 -0.616379
5.95347 9.30246 16.05950 -0.219776 -0.593013 -0.489052
8.72823 15.97377 1.80686 -0.082247 -0.269532 -0.430780
8.67605 0.00842 3.20204 0.313367 0.021779 -0.794679
8.22919 15.31270 3.36925 0.468192 -0.495155 -0.163457
9.01629 16.91752 4.70878 0.723197 -0.310454 0.590731
7.40916 16.14717 4.49746 0.142069 0.605437 0.681543
7.81406 0.05672 5.97341 0.083885 0.237682 0.578070
4.82768 6.32162 9.81895 0.202595 -0.562896 0.436358
4.45805 7.88748 9.12733 -0.319881 -0.059168 0.202075
3.67113 7.34474 10.68392 0.116032 0.186291 -0.037727
1.42465 2.08932 11.67157 0.341390 0.165604 -0.188211
1.62102 3.35760 12.84556 0.120727 -0.337508 -0.766356
0.28242 3.45003 11.61809 0.055848 -0.548280 -0.581883
6.56577 6.90082 14.04656 0.683976 0.026513 -0.608633
7.45166 7.52437 12.51793 0.718678 -0.641804 0.707743
7.42366 5.85664 12.89737 0.141129 -1.584840 -0.422196
-----------------------------------------------------------------------------------
total drift: 0.037308 0.040746 -0.054260
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.2213430572 eV
energy without entropy= -1804.1816231713 energy(sigma->0) = -1804.20810310
d Force = 0.6225200E-01[ 0.622E-01, 0.623E-01] d Energy = 0.6225091E-01 0.109E-05
d Force =-0.9368802E-02[-0.954E-02,-0.919E-02] d Ewald =-0.9368689E-02-0.112E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.53E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 187 -------------------------------------------
--------------------------------------------
Iteration 187( 1) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 187( 2) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 187( 3) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 187( 4) number of electron 1312.0000261 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -533.9466803 -508.2220012 -544.7997691 -5.3622279 -4.4597982 36.7551500
in kB -174.1252324 -165.7361630 -177.6645307 -1.7486749 -1.4543838 11.9862137
external PRESSURE = -172.5086420 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.02 kB
total pressure = -168.49 kB
Total+kin. -170.048 -161.410 -174.012 -2.250 -1.074 12.115
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12523 1.33659 16.78610 0.165973 -0.605200 0.019381
4.13469 1.63280 6.54961 -2.081811 -0.844497 -1.341042
1.37624 3.74571 1.97380 -1.154509 -0.289852 -0.676505
4.15715 4.05818 4.13423 0.948549 0.473251 1.295831
1.77540 1.76828 8.62017 -0.038859 0.936455 0.074327
4.08660 1.03107 14.66413 -0.920757 -0.747260 -1.331829
2.40397 4.12715 10.64618 0.803109 0.993676 -1.678372
4.57445 3.98529 13.03011 0.312835 -0.052212 -0.400128
1.39720 5.47905 16.38943 -1.167294 1.067879 0.660647
4.99753 5.44353 6.84132 -2.546209 1.528716 -1.103451
0.97821 10.59940 2.66099 -0.641762 -0.114716 2.277263
3.99592 10.73498 3.83888 -1.185569 1.005388 -1.820282
2.63273 6.35045 8.69394 0.753234 -2.453587 -0.126010
3.99952 6.59818 15.27453 -0.776542 0.284730 0.484601
1.39550 9.61717 12.04256 1.218228 -0.642283 1.760141
4.21358 9.19144 13.34190 -0.239775 0.342858 -0.693497
1.24084 13.26283 0.27287 -0.184700 1.182091 -0.986665
4.01152 13.25809 5.88112 -1.392293 -0.485804 -0.202968
1.52434 15.85439 2.12406 -0.298059 0.213532 -0.091223
4.09852 16.17258 4.30017 -0.300909 0.072670 -0.396994
1.48971 12.63323 7.77245 -0.660116 -0.264589 -3.208398
3.63477 12.44869 15.00145 -1.599665 -0.869077 -1.422786
1.20680 16.34058 10.87243 -2.801824 2.506580 2.546132
3.83141 15.29892 12.83550 -0.641495 -0.135295 0.243586
6.87488 1.21309 16.74796 0.885369 -0.865404 0.179875
8.16580 2.78418 6.40401 1.776487 -4.831066 -1.407001
7.01204 3.81033 2.00246 -0.604460 0.305658 -0.992714
10.05562 4.15640 4.24606 0.602029 -0.107732 -0.389419
6.64651 1.48653 8.77657 0.940892 -1.100994 1.244168
9.64113 1.56192 14.56433 0.068712 0.098174 -0.371228
7.18942 3.98548 11.03494 0.116367 -0.640070 0.461701
9.97998 4.17262 12.52806 0.287145 0.350978 0.195317
6.73071 6.66294 0.02266 0.717228 -0.266747 0.604240
9.77630 6.67680 6.79529 1.738832 2.770726 -0.194191
6.05702 9.64891 1.45814 -2.151966 -1.530950 0.339344
10.02096 9.58412 5.21116 1.036526 -0.453117 0.492317
7.09504 6.38608 8.93048 -1.826732 1.488155 1.294884
8.98637 7.03010 14.35806 2.047757 -0.064004 0.731649
6.78134 9.00667 11.19224 2.125375 0.130449 0.632491
9.74175 9.99831 12.45275 0.121876 -0.285120 -0.542086
8.04874 13.04863 15.67053 2.408694 1.024733 -0.827816
10.01597 12.21690 6.76944 0.427831 -0.236667 2.771783
6.37707 16.55784 2.34525 -1.527919 0.399119 -1.316778
7.28171 1.58701 4.11737 -1.949481 -0.076396 0.028778
7.09386 13.61046 7.76616 0.348647 -1.804252 1.821649
10.46642 13.17374 13.93672 0.100573 -0.232665 0.278746
6.58013 15.69674 10.38891 0.732539 -0.898267 -0.458568
9.59236 15.91870 12.30779 0.438146 -0.345236 0.018096
12.48508 1.94925 16.78034 0.841964 1.001562 -1.359489
16.02684 1.43707 6.61582 0.292572 -0.100915 0.297786
12.97090 4.36881 2.17050 -0.665916 -0.467809 -1.621520
15.86327 3.83937 4.27455 1.273463 -0.265216 0.300701
13.43995 1.47045 8.94881 1.360434 0.178565 2.354407
15.24561 1.38132 14.75866 -0.707417 -0.522998 0.058308
12.79664 4.42607 10.67386 -0.661908 0.425041 -0.272137
14.98549 4.45651 13.25817 -2.341855 0.694309 0.235369
13.59251 7.26282 1.11671 0.641464 -0.899327 1.186326
15.95750 6.65195 5.90884 4.194775 0.590620 0.220128
12.95694 8.58073 4.06145 0.059297 4.082543 -2.359221
15.87711 9.80054 4.92915 0.579406 -0.309420 -0.984287
12.46641 7.05687 8.59703 -3.970911 2.334522 2.466842
15.51247 6.68351 15.65118 -0.397256 -0.346129 0.208720
12.18824 9.87601 10.26904 -2.323749 0.319763 -2.881094
16.31597 9.70859 14.26900 2.182257 -1.305917 2.284135
13.00979 13.74161 15.99038 1.287938 0.152045 -1.199174
15.55962 12.86893 6.47582 0.209648 0.651421 -0.042163
14.10276 14.92438 1.84017 0.229018 0.846307 -0.591677
16.05333 15.63979 4.31842 0.024410 -0.274078 -1.122678
12.71124 12.95875 8.67511 -0.669348 0.017563 0.368936
15.95910 12.85773 15.13146 0.266733 -0.364435 0.266431
12.74393 15.72333 10.85385 0.369857 0.543473 0.259647
15.55671 15.38942 12.82220 0.337253 -0.052663 -1.025174
0.33803 16.97297 1.02670 3.881840 0.426078 -0.164145
3.19723 3.00295 5.51271 3.771863 -1.136629 -0.587289
2.25814 2.50789 0.79452 -4.026294 -0.406050 0.839719
4.97340 5.57368 4.98653 -1.477682 -2.657869 1.926864
5.55935 2.98708 3.19741 -1.203308 6.989686 -0.471785
2.81832 0.57804 7.54335 0.211637 4.134835 0.328399
0.40407 2.59410 7.47896 0.053399 -3.873924 0.546754
0.91669 1.10015 10.22065 2.069970 -2.465461 -2.760293
3.98564 2.09297 12.98025 1.312025 1.949766 3.150193
3.04154 3.05409 9.23764 -3.832772 -0.946188 1.382651
4.06644 4.69351 14.77831 3.041595 3.315018 -3.328643
6.49196 4.10827 12.84325 -2.858689 -0.741623 -3.223475
3.80346 4.98174 11.62921 -0.729431 -3.936126 1.397749
2.19089 0.49640 15.28557 1.363475 2.508313 1.926818
16.54394 2.37196 15.98885 0.191316 -3.994354 -0.821754
0.42488 4.96793 0.90953 3.863516 -1.197529 -0.683888
4.81793 12.47314 4.30644 -3.002617 -1.136401 2.263361
4.24607 10.17554 1.99212 3.656708 0.761401 2.686355
2.09254 10.81485 4.20609 1.896932 -0.923092 -3.804229
3.25046 5.11118 7.45230 2.540825 3.270130 0.840301
1.46515 5.48723 9.85794 3.714229 -1.069846 -0.725523
3.10280 7.78136 14.06544 4.668792 0.008050 1.171045
4.72256 10.71521 14.65753 -3.496671 -0.019283 -2.340487
5.83530 8.27086 12.69265 -3.212375 4.619631 -1.868581
3.28440 9.89018 11.90781 -1.502047 -2.143450 3.582296
2.90936 6.54857 16.79701 -0.184887 -1.649426 -3.783325
0.31367 6.41648 15.16748 -1.786257 -0.527826 4.491182
3.34085 15.06022 5.60870 3.099914 -1.120353 -2.331818
2.45064 14.64605 0.89913 -3.933524 -0.163336 1.279643
5.13686 0.54256 5.29148 -4.357008 -0.975166 1.286748
5.28076 15.28237 3.14919 -0.470571 3.809950 1.079079
2.75540 0.01091 3.15096 0.354281 -3.835547 0.309225
2.35976 12.28387 6.13407 2.013153 2.978262 2.732586
16.83961 13.64491 7.62846 1.019575 -3.301487 -1.861239
3.09611 13.45221 13.37608 2.174309 1.436287 1.650863
4.92257 16.28446 14.17361 -3.766519 1.291123 -1.777044
4.86286 14.87270 11.14528 0.961393 2.187949 1.762059
2.21418 16.42198 12.53734 1.372505 -2.312698 -2.513309
2.05792 11.95416 16.04315 2.201999 3.623209 0.395059
16.70737 14.03653 16.42629 1.589595 -3.912450 -1.233920
6.17287 16.63499 0.51876 1.159933 3.141603 1.989960
9.56114 2.59787 5.26692 -0.711709 2.913828 4.128057
7.90265 2.31437 1.09104 -5.061181 0.408795 -4.159923
10.90825 5.49840 5.57571 -3.864230 -1.010770 0.434594
11.54370 3.33434 3.09580 0.804136 3.587769 0.246865
8.43448 4.95495 3.12474 0.267056 0.119899 0.300796
8.18510 1.43793 7.69723 -3.175300 2.407551 0.039257
5.29613 2.53952 7.91051 -1.909388 -9.961208 2.862516
5.98583 16.77137 8.90825 2.368336 1.281898 2.538837
8.83043 2.87128 13.43034 4.041448 -0.036623 0.447207
7.17897 2.09413 10.55984 -1.175364 2.849628 -2.619677
10.41303 5.75111 13.71904 -2.968408 -0.764585 -1.088261
11.67304 3.31981 11.87490 -1.221102 3.759075 -0.889346
8.97299 4.70461 11.01717 -2.115097 -2.574357 2.883927
8.15795 0.52415 15.38295 0.560159 3.897950 0.863587
6.13760 4.84026 0.50656 2.488662 2.216043 1.327394
8.95426 7.96232 5.66924 3.786144 0.312830 1.403902
6.46279 7.75890 1.65073 -0.225833 1.182741 -3.373011
10.80152 10.47341 6.66946 -2.647066 1.640946 -2.135315
11.26593 9.37680 3.68695 1.123194 -1.108987 3.882272
8.47570 5.58934 7.82160 1.354287 13.535284 6.913798
5.79160 7.00395 7.72209 1.638209 -3.570049 0.077052
6.13989 4.99970 9.87315 4.265630 -0.052445 1.177816
9.69391 8.94813 14.21213 -0.931189 -1.392912 -2.568045
7.89346 7.70062 10.21486 -3.530360 -0.221394 -0.698455
10.89292 11.70108 12.64817 -2.824070 -0.293350 2.327631
10.59787 9.01020 11.05155 0.985730 3.897381 1.723129
7.91814 10.46078 11.85754 1.487805 -3.938287 -0.071530
8.63070 6.65426 16.33628 -2.957729 0.837403 -1.846570
5.69566 7.35658 15.60570 -2.104183 -3.056607 2.265904
6.71613 2.66782 5.43025 4.173385 -2.654873 -1.829993
5.96126 1.14558 3.00588 2.965938 -6.053305 -0.664357
8.22085 12.01851 7.51645 1.085073 3.289195 -0.743249
5.12381 13.11536 7.61138 1.585523 0.580488 -2.603146
9.08671 14.33612 13.26505 4.297538 1.366006 -1.157285
7.57143 14.23218 9.61666 -3.139968 1.695815 -1.732813
10.64473 0.24097 13.45871 -4.033900 0.172115 0.020449
10.75692 15.37040 10.80152 1.577193 1.735729 3.054162
7.79941 16.73010 11.66680 0.775058 -3.531591 -1.270082
9.76669 12.43490 15.46464 -1.990652 2.097845 -2.986109
14.92012 2.59142 5.48770 3.775890 0.321140 -0.253557
13.57418 3.43519 0.49394 -3.127288 -0.773752 1.859163
16.95183 5.10697 5.28684 -3.634229 0.003008 -0.966167
0.11361 2.79289 3.14534 -0.224562 3.908072 -0.075934
14.55251 4.95408 3.27657 -0.702045 -3.979811 -0.999172
14.96977 0.54011 8.06399 -0.794934 3.739507 -1.404863
13.04174 0.66008 10.66141 0.515249 -2.357706 -2.961207
14.62363 2.52470 13.27456 2.047740 1.689384 2.905959
13.77091 3.39035 9.23090 -2.131425 -1.826207 2.391831
14.33230 5.37065 14.80952 3.259385 0.850063 -1.184986
14.17365 5.35363 11.70572 -1.148455 -4.243776 1.361712
13.59229 0.74750 15.68646 1.470451 3.872038 0.027834
10.82768 2.62445 15.86489 0.699884 -3.204063 -1.187952
12.24276 6.00481 1.66623 4.160428 -0.898133 0.481862
16.88202 8.33885 5.74033 -3.997450 0.363309 -1.703979
14.02013 8.52701 2.48439 -3.200302 -2.561445 0.577752
16.58044 11.57776 5.45155 -3.684620 -1.017816 1.463425
16.25509 9.74257 3.09538 2.542484 1.861480 3.252137
13.96008 9.60244 5.33414 1.519350 -1.417063 -3.220586
10.73044 7.61495 8.16435 -0.458012 -3.526105 -3.670082
11.62551 5.77088 9.82052 3.124329 -2.654276 -0.001341
15.02793 8.54204 15.24410 4.064017 -1.136324 -1.509636
12.60506 9.01879 8.58946 -0.820025 0.845848 3.137306
16.92209 11.20017 15.34061 -3.809984 0.305399 -2.416428
0.84637 8.80269 13.65275 -2.196416 3.263321 -1.339315
15.20586 6.41749 0.51487 -2.679912 2.494578 -2.209995
14.84025 14.33856 5.32054 3.533187 -0.565652 0.606077
13.96494 15.20013 16.92887 -1.474196 -2.707382 1.224022
16.95415 0.05655 5.49098 -3.497981 0.026408 0.086828
0.48574 14.74594 3.40823 -0.404447 4.070137 -0.515953
15.00260 16.35237 2.83684 0.296105 -3.422467 1.022123
14.04219 11.93827 7.52480 0.563180 3.644369 0.102557
11.17290 13.54669 7.61929 0.715002 -3.937360 0.264272
11.95863 11.85815 10.15396 2.112249 -1.223725 -3.114327
16.20283 13.58285 13.33204 -1.792318 2.190845 2.806250
13.62873 14.61560 9.41985 -3.520662 -1.053197 1.205079
16.26713 16.78790 14.08107 -3.378032 0.449676 -0.971589
16.34722 15.65344 11.05657 1.868384 0.658073 3.601469
13.54056 15.32520 12.63561 2.468960 0.918698 -3.194639
14.17096 12.39230 15.48271 1.832556 3.632579 -0.034086
12.02819 14.28338 14.40063 -1.306605 -3.085666 1.981402
2.78334 4.86527 2.92347 -0.294003 -2.573171 0.276683
0.65714 12.32964 1.86326 0.551820 0.527568 -0.304073
5.25660 2.11486 15.97990 0.148721 -2.240250 -0.084068
6.02142 3.96525 7.16790 -3.278584 4.762923 -0.300281
0.61467 11.31231 11.92888 4.390161 0.201074 -1.050623
4.66962 13.55901 16.05970 0.131375 0.146023 0.280702
2.13475 15.34329 9.62382 -1.258483 5.107450 1.181893
8.75093 10.79205 4.58232 0.950034 -3.837577 0.527893
8.65556 2.41092 3.14288 -0.535685 -3.091773 -0.198199
7.56309 14.92895 6.49840 1.619561 -2.224448 0.382905
11.91419 0.96175 1.27394 1.683963 -0.144767 -0.551094
12.54866 6.83097 4.65689 -7.550089 4.685466 -2.548876
13.56361 7.36638 10.09831 0.308634 -1.302092 -0.624692
13.63746 9.58062 11.42910 -3.807498 1.398653 0.815623
2.01839 3.93357 15.48946 -0.770269 1.272642 0.265541
0.80531 8.56653 10.61026 0.945209 -0.296137 0.994858
8.30621 4.36524 7.22004 3.303014 -2.210920 -0.934922
6.30919 10.13331 16.65618 -2.837264 -3.105257 -1.203398
8.18210 16.18378 2.73095 -0.215285 -1.283196 -3.369616
7.96827 16.99361 4.91175 -1.374086 2.249187 1.583050
4.06214 7.05285 9.70110 -2.050649 0.016496 -0.271786
1.30997 3.16988 11.79842 2.168378 -1.216685 -0.488865
7.41769 6.79974 13.35030 1.830485 0.818929 1.380108
4.87116 9.23920 5.07778 -1.620482 -0.109226 1.138367
2.03352 9.36847 1.27749 -1.713312 -1.556134 0.435056
15.50671 6.31077 7.96870 0.137107 -0.447211 0.587908
1.59229 7.89366 7.66962 -0.878707 -1.234881 -0.291940
1.01717 10.76787 8.69445 -0.355221 0.805820 -0.597649
2.84857 13.68634 9.02977 3.029733 -6.515268 -2.834677
7.43334 10.75497 2.64640 -1.779416 -1.117455 -2.748035
7.04540 11.97111 0.18929 2.272321 4.861939 1.820748
9.76917 12.84112 4.73682 4.302479 5.822328 0.740893
8.09413 15.12942 16.16781 1.376703 -0.958625 0.568326
15.14083 13.10798 2.18528 0.869846 0.767639 -1.195748
5.32648 9.80746 9.85291 -0.190090 1.041567 0.592538
7.01311 12.78995 13.82131 -0.759812 -2.222699 -0.216827
12.11721 14.73211 2.60677 -0.569521 2.226778 0.753493
11.72551 1.30806 7.69552 0.739986 0.121123 -1.256061
0.09983 4.74821 13.15927 -3.034486 1.562372 1.627689
14.18233 6.67642 4.84386 12.385562 -0.861760 1.376565
15.30381 10.50489 12.58215 -0.383970 0.901625 4.755261
12.78658 8.35451 16.47425 0.911382 0.646426 0.008341
11.62654 12.90009 0.35441 0.231357 0.113178 0.508264
3.26192 5.44521 2.14998 0.629711 0.144456 -0.664209
1.71304 12.45251 2.10664 1.477360 -0.655066 -0.268826
4.61901 2.40176 16.84401 0.117704 -0.225690 -0.231013
2.21762 5.58535 3.49607 -0.471548 0.258631 0.695748
0.28801 11.64419 1.10311 0.277013 -1.085056 -1.213469
5.56892 3.01328 15.45933 0.161003 0.316777 -0.240797
6.09232 8.98337 4.65152 0.730029 0.246574 -0.731521
2.26328 10.11033 0.18602 -0.253283 0.799235 -0.051205
15.02196 7.48181 8.52504 0.646209 -0.194756 -1.027404
2.44392 8.88127 7.40906 0.885257 -0.093385 0.059762
2.04230 10.48044 9.57153 -0.014857 1.019697 -0.768367
3.99301 12.95447 9.12380 0.618870 -1.379796 -0.676631
6.92286 12.01465 2.87114 -0.337210 -0.616728 0.004645
7.27856 12.55387 1.33696 1.160045 2.633216 0.588049
8.51381 13.23285 4.53342 -0.359002 -0.024030 0.334776
6.97871 15.68246 15.68322 -0.360176 -0.753636 -0.425520
14.44550 12.31320 2.94695 -1.406797 -0.262592 0.829876
5.89170 10.04258 8.65193 0.832586 -0.152202 0.121824
6.86110 13.92308 13.15139 0.287551 0.867437 0.311194
11.95071 13.48893 3.04638 0.632964 -0.485444 -0.021326
10.65063 1.01967 8.42834 -0.015806 -0.126302 0.911841
0.32020 5.84848 12.42928 -0.540211 0.377566 -0.219657
13.55787 5.51358 5.13578 3.547101 -2.031513 1.796944
16.00836 10.26296 11.51613 0.789503 -0.696805 -0.323988
11.50457 8.09030 16.35525 -1.118876 -0.728615 0.568473
11.74635 11.56596 0.26899 0.373366 -0.302572 -0.740886
6.95649 4.05990 6.71438 -1.618710 0.432236 -0.755552
6.03126 3.80845 8.24553 0.952701 2.138049 0.653393
5.55165 3.12056 6.64085 -0.069739 2.048712 -2.208839
0.00226 11.47212 12.73747 -0.681834 1.117724 1.676251
1.39806 12.07316 11.96724 0.440707 0.263034 -0.117983
0.07233 11.43127 11.02030 -0.315412 0.421457 -0.909684
5.74217 13.51817 15.74976 -1.178243 0.295369 0.068951
4.29506 14.60494 16.04155 0.007962 -0.423749 -0.172158
4.61210 13.20420 0.10230 -0.074932 0.091498 -0.112129
1.47518 14.60187 9.19247 -2.390813 1.203167 0.494505
2.52232 16.02122 8.84059 -0.084597 0.082669 0.147269
2.98600 14.91442 10.17231 -0.052566 1.792564 1.695335
7.85412 10.28048 4.28893 -0.303853 -1.222473 1.156886
8.47622 11.45937 5.33374 -1.296174 -0.162530 1.514256
9.16828 11.39338 3.75358 -0.406278 -1.695000 -0.049661
9.56769 2.38550 3.75509 -0.090135 -0.880015 -0.973577
8.81850 1.84128 2.21207 0.682102 0.175953 0.752502
8.43887 3.46647 3.00913 0.619866 0.043284 -0.123144
6.93093 15.50234 7.13262 -1.498117 0.692953 1.481946
7.35065 14.06253 5.84743 -0.447592 -0.489450 0.147788
6.95504 15.45539 5.73816 -0.197328 0.209398 -0.273961
12.62612 1.13035 2.11749 -0.412052 -0.082719 -0.442917
10.94135 1.30863 1.51163 -1.136968 0.365538 0.448912
11.90038 16.89737 1.02066 -0.105571 -0.115604 -0.115752
13.02310 6.06985 3.96689 -3.506672 0.064331 -1.771741
12.88679 6.76687 5.72065 -3.173517 0.614752 1.150641
11.45607 6.68929 4.68110 -0.804675 -0.532687 0.113492
14.07797 8.27441 9.96292 0.933505 0.554000 -0.675768
12.91540 7.42855 10.97290 -0.427530 -0.421481 -0.399339
14.23963 6.55506 10.21604 0.771842 -0.823436 0.334136
13.40160 10.09740 12.41125 -0.934705 -0.581810 -1.470913
13.81663 8.56751 11.63119 0.253639 -0.749352 0.985502
14.50556 9.99523 10.99408 -0.167756 0.329977 -1.788806
2.24566 4.21796 14.45775 -0.466238 -0.298246 0.349469
2.89011 3.58953 16.01869 0.228310 -0.117603 0.066455
1.26170 3.17857 15.50913 -0.965243 -0.263946 -0.177950
1.36747 7.62586 10.53424 -0.374429 -0.094732 0.332634
16.73791 8.35449 10.68512 -0.221097 -0.138935 0.027920
1.01832 9.07032 9.65968 -0.420606 -0.667279 0.499725
7.85706 5.13012 6.48598 -0.109533 -1.797576 -2.866885
7.69653 4.24215 8.15111 0.001561 -2.464291 0.598204
9.45286 4.53955 7.38868 1.084425 -2.968938 -1.417398
5.64413 11.03558 16.39982 0.200857 -2.449994 -0.345436
7.35602 10.33968 16.43831 0.173910 -1.601624 -0.615622
5.95332 9.30222 16.05973 -0.219300 -0.592230 -0.488263
8.72829 15.97382 1.80683 -0.083374 -0.269695 -0.429992
8.67627 0.00831 3.20183 0.313926 0.024922 -0.791017
8.22919 15.31273 3.36914 0.468263 -0.495556 -0.162735
9.01626 16.91743 4.70908 0.724518 -0.311142 0.588957
7.40900 16.14721 4.49749 0.142662 0.604926 0.681061
7.81395 0.05672 5.97341 0.083261 0.237583 0.580203
4.82767 6.32167 9.81902 0.204841 -0.565394 0.436604
4.45798 7.88726 9.12710 -0.319434 -0.057846 0.203176
3.67104 7.34464 10.68398 0.116849 0.187006 -0.038905
1.42463 2.08930 11.67172 0.341491 0.166658 -0.189725
1.62144 3.35731 12.84551 0.118081 -0.335328 -0.767417
0.28260 3.45011 11.61801 0.055106 -0.547921 -0.580770
6.56585 6.90085 14.04677 0.683483 0.027392 -0.610690
7.45212 7.52402 12.51766 0.715901 -0.640462 0.708923
7.42359 5.85669 12.89745 0.140911 -1.590535 -0.423462
-----------------------------------------------------------------------------------
total drift: 0.040291 0.040284 -0.053978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.2838768481 eV
energy without entropy= -1804.2444483623 energy(sigma->0) = -1804.27073402
d Force = 0.6252136E-01[ 0.625E-01, 0.626E-01] d Energy = 0.6253379E-01-0.124E-04
d Force =-0.9294154E-02[-0.947E-02,-0.912E-02] d Ewald =-0.9294166E-02 0.124E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.54E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 188 -------------------------------------------
--------------------------------------------
Iteration 188( 1) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 188( 2) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 188( 3) number of electron 1312.0000261 magnetization
--------------------------------------------
Iteration 188( 4) number of electron 1312.0000261 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -534.0245851 -508.2808258 -544.8864959 -5.3653823 -4.4791901 36.7070595
in kB -174.1506379 -165.7553463 -177.6928132 -1.7497036 -1.4607077 11.9705310
external PRESSURE = -172.5329325 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.03 kB
total pressure = -168.50 kB
Total+kin. -170.060 -161.412 -174.031 -2.254 -1.078 12.101
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12524 1.33653 16.78611 0.166019 -0.604408 0.018984
4.13465 1.63280 6.54962 -2.078909 -0.843224 -1.339085
1.37620 3.74568 1.97379 -1.154122 -0.290318 -0.676192
4.15713 4.05819 4.13420 0.949703 0.473153 1.296569
1.77540 1.76829 8.62022 -0.039996 0.936092 0.074658
4.08655 1.03106 14.66413 -0.920273 -0.747237 -1.331538
2.40398 4.12711 10.64617 0.804140 0.995178 -1.679708
4.57439 3.98531 13.03006 0.313426 -0.052001 -0.399559
1.39721 5.47904 16.38947 -1.167525 1.067303 0.659005
4.99754 5.44351 6.84128 -2.547434 1.531138 -1.103571
0.97819 10.59942 2.66100 -0.641473 -0.114967 2.278475
3.99594 10.73500 3.83888 -1.185885 1.005483 -1.821247
2.63276 6.35049 8.69395 0.752930 -2.455141 -0.125582
3.99953 6.59821 15.27452 -0.776161 0.283795 0.483807
1.39545 9.61713 12.04253 1.219207 -0.641770 1.760859
4.21359 9.19141 13.34193 -0.240100 0.343056 -0.694968
1.24081 13.26282 0.27286 -0.183943 1.182523 -0.987299
4.01155 13.25808 5.88110 -1.392693 -0.485893 -0.202244
1.52431 15.85439 2.12403 -0.297172 0.213612 -0.090964
4.09844 16.17256 4.30016 -0.300411 0.072885 -0.397251
1.48973 12.63323 7.77239 -0.657366 -0.264006 -3.205876
3.63482 12.44871 15.00145 -1.600419 -0.869896 -1.423856
1.20682 16.34058 10.87243 -2.802014 2.507874 2.543239
3.83134 15.29897 12.83552 -0.641113 -0.135539 0.243410
6.87483 1.21310 16.74798 0.885524 -0.865385 0.179591
8.16580 2.78414 6.40396 1.777196 -4.829908 -1.403978
7.01205 3.81030 2.00243 -0.602390 0.304729 -0.991905
10.05558 4.15640 4.24603 0.602233 -0.108306 -0.388246
6.64646 1.48651 8.77662 0.940630 -1.098775 1.241703
9.64109 1.56196 14.56433 0.067997 0.097587 -0.371551
7.18942 3.98549 11.03495 0.116376 -0.640698 0.461622
9.98002 4.17262 12.52805 0.287375 0.351610 0.195379
6.73071 6.66295 0.02266 0.719021 -0.265462 0.604421
9.77630 6.67685 6.79529 1.734897 2.768343 -0.193417
6.05700 9.64889 1.45817 -2.150827 -1.531142 0.338350
10.02094 9.58411 5.21122 1.038660 -0.454185 0.490824
7.09504 6.38609 8.93056 -1.825320 1.485700 1.292162
8.98632 7.03009 14.35809 2.047779 -0.064636 0.733325
6.78135 9.00666 11.19223 2.124259 0.130559 0.633479
9.74177 9.99827 12.45270 0.121139 -0.286079 -0.540985
8.04875 13.04863 15.67057 2.409130 1.024966 -0.828720
10.01597 12.21692 6.76955 0.427569 -0.237171 2.769896
6.37705 16.55784 2.34524 -1.527470 0.399429 -1.317101
7.28172 1.58703 4.11738 -1.948710 -0.078187 0.028555
7.09383 13.61039 7.76618 0.348510 -1.803197 1.820613
10.46645 13.17378 13.93666 0.098898 -0.233201 0.279235
6.58016 15.69678 10.38890 0.732912 -0.898401 -0.457699
9.59234 15.91866 12.30782 0.438826 -0.344803 0.017105
12.48508 1.94926 16.78031 0.842699 1.002482 -1.360062
16.02687 1.43705 6.61579 0.291354 -0.101428 0.299071
12.97087 4.36879 2.17047 -0.665966 -0.464991 -1.621341
15.86327 3.83937 4.27458 1.273550 -0.264662 0.301728
13.43997 1.47043 8.94878 1.358588 0.178218 2.353054
15.24561 1.38131 14.75862 -0.706960 -0.521875 0.057714
12.79663 4.42611 10.67385 -0.661933 0.423578 -0.273443
14.98547 4.45649 13.25818 -2.342017 0.694517 0.236004
13.59257 7.26284 1.11674 0.639900 -0.898569 1.185204
15.95754 6.65200 5.90886 4.190920 0.587929 0.215175
12.95696 8.58078 4.06151 0.059268 4.076220 -2.358176
15.87716 9.80050 4.92917 0.577605 -0.309442 -0.984199
12.46633 7.05692 8.59702 -3.969244 2.333978 2.467744
15.51249 6.68352 15.65115 -0.398452 -0.345412 0.210036
12.18823 9.87603 10.26902 -2.323371 0.319107 -2.881299
16.31602 9.70858 14.26898 2.181328 -1.306701 2.284071
13.00981 13.74160 15.99036 1.287405 0.151698 -1.199107
15.55963 12.86890 6.47581 0.209923 0.651676 -0.041321
14.10280 14.92437 1.84014 0.229203 0.847394 -0.591270
16.05335 15.63978 4.31846 0.025320 -0.273952 -1.121596
12.71120 12.95876 8.67515 -0.668413 0.018476 0.368576
15.95906 12.85771 15.13145 0.268912 -0.364932 0.266145
12.74396 15.72331 10.85384 0.369658 0.544829 0.259030
15.55672 15.38943 12.82221 0.336882 -0.051898 -1.026428
0.33805 16.97297 1.02674 3.881676 0.425723 -0.164350
3.19729 3.00300 5.51274 3.771514 -1.136830 -0.587570
2.25805 2.50787 0.79446 -4.025851 -0.406239 0.839831
4.97339 5.57358 4.98655 -1.478222 -2.657082 1.925653
5.55927 2.98716 3.19745 -1.201077 6.985620 -0.473162
2.81833 0.57807 7.54334 0.212010 4.134606 0.328157
0.40407 2.59402 7.47903 0.054076 -3.873358 0.546536
0.91666 1.10011 10.22064 2.069919 -2.463198 -2.759957
3.98565 2.09297 12.98029 1.311589 1.949868 3.149827
3.04152 3.05407 9.23767 -3.832326 -0.946110 1.382277
4.06645 4.69363 14.77829 3.040789 3.314669 -3.328256
6.49190 4.10826 12.84322 -2.858524 -0.741624 -3.223445
3.80341 4.98173 11.62926 -0.729054 -3.936283 1.397547
2.19092 0.49639 15.28555 1.363439 2.508103 1.926718
16.54402 2.37193 15.98881 0.190901 -3.994654 -0.821442
0.42493 4.96793 0.90954 3.863376 -1.197597 -0.683253
4.81790 12.47318 4.30650 -3.002471 -1.136431 2.263458
4.24604 10.17559 1.99218 3.656502 0.761518 2.686781
2.09256 10.81486 4.20604 1.896822 -0.923010 -3.803690
3.25045 5.11123 7.45229 2.541179 3.269970 0.840136
1.46518 5.48724 9.85796 3.713970 -1.070157 -0.725518
3.10286 7.78138 14.06543 4.668764 0.008161 1.171285
4.72256 10.71527 14.65757 -3.496778 -0.018667 -2.340370
5.83524 8.27097 12.69256 -3.209978 4.617654 -1.867536
3.28440 9.89019 11.90783 -1.501829 -2.143759 3.582180
2.90935 6.54851 16.79693 -0.184719 -1.648859 -3.782391
0.31367 6.41647 15.16759 -1.785770 -0.527999 4.489827
3.34091 15.06027 5.60868 3.099443 -1.120359 -2.331885
2.45065 14.64597 0.89914 -3.934018 -0.162933 1.279384
5.13680 0.54264 5.29149 -4.357017 -0.974908 1.286891
5.28078 15.28242 3.14915 -0.470409 3.809604 1.079077
2.75543 0.01083 3.15088 0.353793 -3.835242 0.309556
2.35974 12.28390 6.13410 2.013425 2.977865 2.730885
16.83959 13.64485 7.62845 1.019013 -3.300801 -1.861592
3.09611 13.45225 13.37609 2.174170 1.436604 1.650309
4.92257 16.28454 14.17356 -3.766898 1.290627 -1.776934
4.86290 14.87271 11.14535 0.961085 2.187835 1.761754
2.21418 16.42194 12.53728 1.373013 -2.312446 -2.511978
2.05796 11.95417 16.04318 2.201340 3.622968 0.395379
16.70743 14.03647 16.42628 1.588536 -3.912018 -1.233901
6.17289 16.63506 0.51872 1.160017 3.141278 1.990185
9.56108 2.59789 5.26702 -0.711173 2.914983 4.123288
7.90261 2.31439 1.09095 -5.060896 0.409887 -4.157716
10.90821 5.49840 5.57565 -3.867363 -1.015022 0.433282
11.54370 3.33436 3.09579 0.801513 3.587070 0.247991
8.43449 4.95495 3.12477 0.267501 0.121386 0.302191
8.18510 1.43799 7.69730 -3.175900 2.407485 0.038320
5.29614 2.53939 7.91055 -1.905658 -9.956680 2.858377
5.98588 16.77150 8.90823 2.367813 1.280344 2.539513
8.83043 2.87130 13.43039 4.041652 -0.037036 0.447394
7.17894 2.09415 10.55984 -1.175836 2.849471 -2.619705
10.41302 5.75113 13.71903 -2.968249 -0.765157 -1.088702
11.67307 3.31984 11.87489 -1.221498 3.759167 -0.888738
8.97298 4.70456 11.01716 -2.115331 -2.573967 2.884181
8.15799 0.52421 15.38295 0.560415 3.897307 0.863537
6.13762 4.84025 0.50658 2.488919 2.214227 1.329311
8.95422 7.96228 5.66925 3.786150 0.312586 1.405324
6.46281 7.75893 1.65071 -0.227287 1.182425 -3.372856
10.80150 10.47343 6.66940 -2.646836 1.640999 -2.133715
11.26593 9.37679 3.68691 1.123526 -1.107553 3.883860
8.47562 5.58945 7.82168 1.348685 13.511581 6.902235
5.79159 7.00388 7.72211 1.638460 -3.569159 0.077494
6.13985 4.99971 9.87320 4.266068 -0.051946 1.177529
9.69390 8.94809 14.21216 -0.931301 -1.392301 -2.569597
7.89344 7.70064 10.21488 -3.530347 -0.221502 -0.698654
10.89295 11.70109 12.64820 -2.823929 -0.292581 2.327580
10.59785 9.01024 11.05153 0.985368 3.897514 1.723395
7.91813 10.46073 11.85747 1.487935 -3.937890 -0.071691
8.63072 6.65424 16.33623 -2.958516 0.836973 -1.847547
5.69565 7.35653 15.60567 -2.104905 -3.056596 2.265975
6.71621 2.66782 5.43027 4.171983 -2.655207 -1.830813
5.96134 1.14545 3.00582 2.964560 -6.048271 -0.662974
8.22090 12.01844 7.51639 1.084817 3.289065 -0.742217
5.12380 13.11536 7.61135 1.587072 0.580139 -2.604021
9.08674 14.33622 13.26505 4.297493 1.365396 -1.157093
7.57142 14.23216 9.61674 -3.139973 1.695842 -1.732696
10.64471 0.24099 13.45867 -4.033904 0.171918 0.020994
10.75694 15.37035 10.80162 1.576618 1.735277 3.054214
7.79939 16.73005 11.66679 0.774615 -3.531376 -1.270106
9.76662 12.43496 15.46457 -1.989099 2.097979 -2.986047
14.92021 2.59139 5.48769 3.775900 0.321369 -0.253984
13.57414 3.43514 0.49391 -3.127597 -0.774680 1.859032
16.95181 5.10693 5.28686 -3.632683 0.000664 -0.966933
0.11369 2.79287 3.14541 -0.224450 3.908141 -0.077059
14.55250 4.95398 3.27654 -0.701669 -3.980378 -0.998697
14.96976 0.54009 8.06393 -0.793621 3.739288 -1.404875
13.04172 0.66004 10.66136 0.515468 -2.358351 -2.959833
14.62367 2.52473 13.27468 2.047477 1.688514 2.905677
13.77083 3.39038 9.23084 -2.130476 -1.825253 2.392600
14.33237 5.37065 14.80955 3.259167 0.849520 -1.185796
14.17368 5.35363 11.70571 -1.148420 -4.243824 1.362270
13.59222 0.74761 15.68646 1.470289 3.871140 0.028084
10.82771 2.62441 15.86493 0.700435 -3.204359 -1.187658
12.24277 6.00482 1.66627 4.161222 -0.900063 0.481712
16.88197 8.33880 5.74033 -3.996219 0.365052 -1.703986
14.02007 8.52709 2.48442 -3.199155 -2.561170 0.577551
16.58036 11.57782 5.45155 -3.683982 -1.017981 1.463270
16.25507 9.74260 3.09544 2.542901 1.861526 3.251793
13.96011 9.60237 5.33414 1.519984 -1.414560 -3.220102
10.73039 7.61491 8.16434 -0.458133 -3.525857 -3.670193
11.62553 5.77081 9.82052 3.124197 -2.653473 -0.000980
15.02801 8.54206 15.24410 4.064043 -1.136084 -1.510068
12.60506 9.01880 8.58946 -0.820071 0.845599 3.137500
16.92203 11.20019 15.34061 -3.809705 0.306225 -2.416203
0.84638 8.80270 13.65272 -2.196129 3.263171 -1.339199
15.20579 6.41752 0.51480 -2.678219 2.493835 -2.209371
14.84028 14.33853 5.32054 3.533019 -0.565375 0.605189
13.96491 15.20008 16.92898 -1.474138 -2.707013 1.223916
16.95412 0.05657 5.49098 -3.497407 0.025793 0.086234
0.48574 14.74603 3.40826 -0.404966 4.069529 -0.516038
15.00263 16.35228 2.83681 0.294865 -3.422700 1.021335
14.04214 11.93834 7.52482 0.563113 3.643744 0.102537
11.17290 13.54664 7.61926 0.714582 -3.937579 0.264712
11.95872 11.85818 10.15400 2.111579 -1.224072 -3.114183
16.20283 13.58291 13.33209 -1.792675 2.190507 2.806151
13.62865 14.61558 9.41982 -3.520295 -1.053735 1.205493
16.26705 16.78793 14.08100 -3.377925 0.449505 -0.970963
16.34720 15.65352 11.05658 1.867922 0.657416 3.602334
13.54057 15.32527 12.63553 2.469019 0.917900 -3.193661
14.17096 12.39233 15.48272 1.831570 3.633229 -0.033885
12.02815 14.28336 14.40064 -1.305906 -3.085721 1.981898
2.78340 4.86523 2.92349 -0.295133 -2.570556 0.274974
0.65726 12.32966 1.86326 0.552259 0.523986 -0.306590
5.25662 2.11480 15.97991 0.146421 -2.238738 -0.082008
6.02142 3.96544 7.16784 -3.285922 4.755969 -0.296516
0.61478 11.31233 11.92887 4.394836 0.200827 -1.055494
4.66957 13.55900 16.05962 0.133290 0.149526 0.283703
2.13472 15.34340 9.62385 -1.257775 5.113077 1.190029
8.75098 10.79194 4.58237 0.952864 -3.836845 0.522340
8.65559 2.41083 3.14281 -0.533330 -3.091731 -0.197418
7.56312 14.92888 6.49838 1.616056 -2.223795 0.378368
11.91424 0.96176 1.27392 1.687502 -0.146714 -0.550334
12.54847 6.83094 4.65682 -7.547918 4.676442 -2.540625
13.56362 7.36635 10.09836 0.302086 -1.304868 -0.624057
13.63742 9.58060 11.42908 -3.812060 1.403185 0.819997
2.01838 3.93355 15.48939 -0.771535 1.275070 0.266901
0.80526 8.56654 10.61031 0.945356 -0.299092 0.992788
8.30629 4.36520 7.22004 3.306238 -2.197798 -0.929685
6.30920 10.13321 16.65616 -2.839809 -3.099910 -1.201779
8.18210 16.18384 2.73092 -0.214971 -1.286103 -3.371904
7.96826 16.99351 4.91184 -1.376672 2.251806 1.579623
4.06217 7.05280 9.70115 -2.053841 0.018238 -0.272090
1.31008 3.16992 11.79835 2.169726 -1.218513 -0.484814
7.41764 6.79968 13.35033 1.831530 0.824580 1.380711
4.87122 9.23921 5.07773 -1.621834 -0.108999 1.139221
2.03356 9.36843 1.27757 -1.713545 -1.554369 0.433454
15.50668 6.31073 7.96871 0.136195 -0.442923 0.589986
1.59228 7.89366 7.66961 -0.877796 -1.234710 -0.291839
1.01714 10.76786 8.69442 -0.351752 0.805605 -0.594951
2.84864 13.68631 9.02973 3.040015 -6.524654 -2.832409
7.43334 10.75499 2.64640 -1.779296 -1.112615 -2.745650
7.04541 11.97115 0.18928 2.268661 4.855747 1.819127
9.76919 12.84114 4.73685 4.301300 5.818974 0.740991
8.09412 15.12945 16.16781 1.376539 -0.958793 0.568064
15.14081 13.10798 2.18520 0.871572 0.768626 -1.197776
5.32643 9.80744 9.85294 -0.188718 1.041552 0.590731
7.01315 12.78992 13.82135 -0.759195 -2.223953 -0.216650
12.11719 14.73213 2.60673 -0.569006 2.226148 0.753332
11.72551 1.30812 7.69551 0.739694 0.121579 -1.255453
0.09981 4.74827 13.15930 -3.031846 1.560823 1.626220
14.18242 6.67640 4.84388 12.377640 -0.860518 1.379429
15.30387 10.50489 12.58218 -0.387376 0.902780 4.757224
12.78659 8.35447 16.47426 0.913361 0.646878 0.008328
11.62659 12.90012 0.35439 0.231634 0.111252 0.507558
3.26169 5.44539 2.14993 0.629730 0.143240 -0.662853
1.71333 12.45241 2.10649 1.474417 -0.655582 -0.269395
4.61901 2.40162 16.84419 0.119521 -0.226082 -0.234012
2.21753 5.58527 3.49604 -0.471122 0.258109 0.695861
0.28853 11.64385 1.10300 0.278981 -1.081966 -1.210786
5.56884 3.01325 15.45928 0.160769 0.316374 -0.239985
6.09226 8.98339 4.65132 0.731651 0.246136 -0.732222
2.26305 10.11054 0.18613 -0.253225 0.797787 -0.050268
15.02206 7.48206 8.52508 0.647579 -0.198881 -1.028771
2.44402 8.88120 7.40910 0.884984 -0.093345 0.059791
2.04264 10.48067 9.57145 -0.018650 1.019490 -0.770657
3.99320 12.95413 9.12357 0.610278 -1.379410 -0.679493
6.92278 12.01488 2.87104 -0.336195 -0.620449 0.004482
7.27863 12.55417 1.33679 1.159831 2.631949 0.587691
8.51384 13.23280 4.53341 -0.359714 -0.023695 0.334728
6.97855 15.68214 15.68316 -0.360110 -0.752774 -0.425139
14.44561 12.31319 2.94681 -1.408270 -0.264411 0.831735
5.89169 10.04260 8.65190 0.831705 -0.152491 0.123425
6.86076 13.92290 13.15131 0.287505 0.868585 0.310799
11.95081 13.48894 3.04630 0.632583 -0.485503 -0.021020
10.65069 1.01934 8.42832 -0.015075 -0.126317 0.911406
0.31985 5.84858 12.42924 -0.539884 0.377057 -0.219523
13.55838 5.51331 5.13619 3.543007 -2.020782 1.793702
16.00843 10.26299 11.51635 0.791381 -0.697716 -0.328015
11.50470 8.08998 16.35515 -1.119579 -0.729038 0.568065
11.74662 11.56597 0.26879 0.372912 -0.300994 -0.740569
6.95617 4.05985 6.71405 -1.610176 0.434223 -0.756618
6.03101 3.80890 8.24556 0.951314 2.134633 0.650022
5.55166 3.12094 6.64038 -0.071144 2.048340 -2.202750
0.00280 11.47241 12.73751 -0.687818 1.118191 1.683268
1.39824 12.07316 11.96712 0.440903 0.261944 -0.118580
0.07229 11.43151 11.02046 -0.316285 0.421288 -0.910936
5.74223 13.51827 15.74976 -1.180301 0.295478 0.069061
4.29490 14.60502 16.04180 0.009219 -0.426957 -0.172793
4.61212 13.20405 0.10223 -0.074829 0.091744 -0.113400
1.47497 14.60213 9.19249 -2.384932 1.204580 0.495879
2.52242 16.02145 8.84067 -0.086327 0.079905 0.149809
2.98604 14.91496 10.17282 -0.061749 1.793438 1.686412
7.85408 10.28044 4.28927 -0.306562 -1.223456 1.152744
8.47612 11.45913 5.33360 -1.297204 -0.156002 1.520437
9.16831 11.39335 3.75366 -0.406589 -1.695606 -0.050106
9.56771 2.38529 3.75508 -0.090655 -0.881283 -0.972878
8.81860 1.84100 2.21206 0.681285 0.178278 0.753399
8.43932 3.46659 3.00947 0.616743 0.040909 -0.126610
6.93088 15.50226 7.13263 -1.497520 0.691623 1.480879
7.35064 14.06223 5.84753 -0.447499 -0.486045 0.149737
6.95494 15.45541 5.73802 -0.194136 0.206013 -0.270131
12.62632 1.13032 2.11750 -0.414692 -0.083202 -0.445109
10.94149 1.30883 1.51143 -1.138692 0.365642 0.450264
11.90038 16.89734 1.02060 -0.106054 -0.114005 -0.115188
13.02268 6.06962 3.96651 -3.503152 0.070627 -1.760851
12.88620 6.76718 5.72096 -3.171441 0.614021 1.136197
11.45578 6.68922 4.68126 -0.798462 -0.530295 0.108670
14.07794 8.27423 9.96293 0.936231 0.559342 -0.675818
12.91522 7.42852 10.97283 -0.426377 -0.420480 -0.399547
14.23947 6.55499 10.21619 0.773426 -0.824972 0.333976
13.40126 10.09743 12.41128 -0.931955 -0.582329 -1.473359
13.81691 8.56774 11.63143 0.253540 -0.755762 0.985394
14.50530 9.99524 10.99396 -0.162538 0.333346 -1.789294
2.24552 4.21810 14.45773 -0.465114 -0.298316 0.348519
2.89000 3.58964 16.01877 0.230341 -0.118584 0.066343
1.26170 3.17860 15.50906 -0.966026 -0.264943 -0.177908
1.36754 7.62590 10.53388 -0.375418 -0.093914 0.334762
16.73785 8.35434 10.68502 -0.219918 -0.138625 0.028068
1.01836 9.07015 9.65968 -0.420870 -0.664740 0.498973
7.85679 5.12987 6.48530 -0.102781 -1.798768 -2.855127
7.69637 4.24133 8.15119 0.009345 -2.455819 0.591828
9.45358 4.53914 7.38829 1.069519 -2.963287 -1.415630
5.64372 11.03534 16.39952 0.205555 -2.450759 -0.342662
7.35603 10.33946 16.43803 0.173194 -1.599986 -0.614797
5.95317 9.30197 16.05996 -0.218388 -0.591784 -0.488769
8.72836 15.97386 1.80681 -0.084280 -0.269979 -0.429791
8.67650 0.00820 3.20162 0.314674 0.028316 -0.787205
8.22920 15.31276 3.36903 0.468283 -0.496142 -0.161951
9.01622 16.91734 4.70937 0.726402 -0.311779 0.587101
7.40884 16.14725 4.49752 0.143063 0.604163 0.680503
7.81383 0.05673 5.97342 0.082634 0.237431 0.582435
4.82765 6.32172 9.81909 0.207123 -0.567913 0.436875
4.45792 7.88705 9.12687 -0.318999 -0.056586 0.204285
3.67095 7.34453 10.68404 0.117656 0.187713 -0.040007
1.42462 2.08928 11.67188 0.340942 0.167027 -0.191175
1.62185 3.35703 12.84546 0.116043 -0.333054 -0.767638
0.28278 3.45020 11.61792 0.052343 -0.547004 -0.580067
6.56592 6.90088 14.04698 0.682968 0.028271 -0.612614
7.45258 7.52366 12.51740 0.713050 -0.639097 0.709925
7.42353 5.85675 12.89753 0.140675 -1.596105 -0.424737
-----------------------------------------------------------------------------------
total drift: 0.038317 0.040314 -0.053081
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.3466521804 eV
energy without entropy= -1804.3074221759 energy(sigma->0) = -1804.33357551
d Force = 0.6279036E-01[ 0.627E-01, 0.629E-01] d Energy = 0.6277533E-01 0.150E-04
d Force =-0.9228928E-02[-0.941E-02,-0.905E-02] d Ewald =-0.9229247E-02 0.319E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.54E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 189 -------------------------------------------
--------------------------------------------
Iteration 189( 1) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 189( 2) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 189( 3) number of electron 1312.0000260 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -534.1083928 -508.3760843 -544.9723883 -5.3618923 -4.4856794 36.7080634
in kB -174.1779684 -165.7864110 -177.7208235 -1.7485655 -1.4628239 11.9708583
external PRESSURE = -172.5617343 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.05 kB
total pressure = -168.52 kB
Total+kin. -170.074 -161.424 -174.049 -2.256 -1.078 12.104
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12526 1.33646 16.78613 0.166177 -0.603028 0.018331
4.13461 1.63279 6.54962 -2.075941 -0.841952 -1.336918
1.37616 3.74565 1.97379 -1.153858 -0.290664 -0.675854
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9.16834 11.39333 3.75374 -0.406999 -1.696477 -0.049609
9.56773 2.38509 3.75507 -0.090869 -0.882004 -0.971956
8.81869 1.84073 2.21206 0.680364 0.180806 0.754106
8.43978 3.46671 3.00981 0.613943 0.040579 -0.129822
6.93082 15.50219 7.13263 -1.496681 0.690290 1.479735
7.35063 14.06192 5.84762 -0.447189 -0.482551 0.151698
6.95484 15.45544 5.73789 -0.191035 0.202439 -0.266067
12.62651 1.13030 2.11750 -0.417249 -0.083589 -0.447018
10.94162 1.30903 1.51123 -1.140390 0.365731 0.451725
11.90038 16.89732 1.02054 -0.106590 -0.112536 -0.114748
13.02226 6.06938 3.96613 -3.499598 0.073175 -1.752509
12.88561 6.76750 5.72127 -3.165357 0.609953 1.131553
11.45549 6.68914 4.68143 -0.800319 -0.530505 0.110974
14.07790 8.27405 9.96293 0.938960 0.564784 -0.675978
12.91503 7.42849 10.97276 -0.425294 -0.419521 -0.399658
14.23931 6.55492 10.21634 0.775107 -0.826692 0.333740
13.40092 10.09747 12.41131 -0.929065 -0.583261 -1.476635
13.81718 8.56797 11.63167 0.253387 -0.761831 0.985179
14.50504 9.99524 10.99383 -0.157801 0.336546 -1.789398
2.24539 4.21824 14.45771 -0.464011 -0.298417 0.347642
2.88988 3.58975 16.01886 0.232244 -0.119530 0.066203
1.26170 3.17863 15.50899 -0.966727 -0.265834 -0.177857
1.36761 7.62594 10.53352 -0.376400 -0.093165 0.336842
16.73780 8.35419 10.68491 -0.218792 -0.138332 0.028201
1.01840 9.06998 9.65967 -0.421129 -0.662116 0.498094
7.85651 5.12962 6.48461 -0.095369 -1.800595 -2.842850
7.69620 4.24051 8.15126 0.017149 -2.447282 0.585146
9.45429 4.53872 7.38791 1.054565 -2.957453 -1.414013
5.64331 11.03510 16.39922 0.211314 -2.451879 -0.340123
7.35603 10.33924 16.43775 0.170566 -1.598625 -0.613909
5.95302 9.30173 16.06019 -0.217906 -0.591202 -0.488170
8.72842 15.97391 1.80678 -0.085238 -0.270238 -0.429555
8.67673 0.00809 3.20141 0.315317 0.031693 -0.783412
8.22920 15.31279 3.36892 0.468343 -0.496573 -0.161214
9.01619 16.91725 4.70967 0.728113 -0.312417 0.585357
7.40867 16.14729 4.49755 0.143744 0.603729 0.680058
7.81371 0.05673 5.97342 0.082094 0.237308 0.584313
4.82764 6.32177 9.81915 0.209343 -0.570371 0.437119
4.45786 7.88684 9.12664 -0.318586 -0.055337 0.205390
3.67086 7.34443 10.68409 0.118459 0.188408 -0.041207
1.42460 2.08926 11.67203 0.340962 0.167968 -0.192752
1.62226 3.35674 12.84541 0.113498 -0.330844 -0.768591
0.28296 3.45028 11.61784 0.051360 -0.546541 -0.578995
6.56600 6.90091 14.04719 0.682463 0.029155 -0.614539
7.45304 7.52330 12.51714 0.710192 -0.637803 0.710933
7.42346 5.85680 12.89762 0.140428 -1.601555 -0.425970
-----------------------------------------------------------------------------------
total drift: 0.040143 0.034065 -0.050251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.4097113115 eV
energy without entropy= -1804.3699798498 energy(sigma->0) = -1804.39646749
d Force = 0.6305808E-01[ 0.630E-01, 0.631E-01] d Energy = 0.6305913E-01-0.106E-05
d Force =-0.9173783E-02[-0.935E-02,-0.900E-02] d Ewald =-0.9174342E-02 0.559E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.54E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 190 -------------------------------------------
--------------------------------------------
Iteration 190( 1) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 190( 2) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 190( 3) number of electron 1312.0000260 magnetization
--------------------------------------------
Iteration 190( 4) number of electron 1312.0000260 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -534.1840153 -508.4351480 -545.0459175 -5.3577978 -4.5110516 36.6583476
in kB -174.2026296 -165.8056723 -177.7448021 -1.7472302 -1.4710980 11.9546455
external PRESSURE = -172.5843680 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.06 kB
total pressure = -168.52 kB
Total+kin. -170.085 -161.425 -174.064 -2.258 -1.085 12.089
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12527 1.33640 16.78615 0.166327 -0.601122 0.017702
4.13457 1.63278 6.54963 -2.073150 -0.840391 -1.335478
1.37611 3.74562 1.97379 -1.153136 -0.290525 -0.675417
4.15710 4.05821 4.13414 0.952247 0.472194 1.296981
1.77539 1.76831 8.62032 -0.041032 0.934814 0.074970
4.08645 1.03104 14.66414 -0.919368 -0.747212 -1.330453
2.40399 4.12703 10.64615 0.806235 0.997653 -1.682159
4.57426 3.98534 13.02996 0.314418 -0.051786 -0.398148
1.39723 5.47902 16.38956 -1.168590 1.065541 0.656496
4.99758 5.44346 6.84120 -2.549547 1.535722 -1.104504
0.97817 10.59946 2.66101 -0.640396 -0.118331 2.282448
3.99597 10.73504 3.83889 -1.184969 1.005731 -1.822162
2.63281 6.35058 8.69397 0.752470 -2.458292 -0.125485
3.99956 6.59826 15.27451 -0.775869 0.281305 0.482758
1.39535 9.61707 12.04246 1.220895 -0.640318 1.762046
4.21361 9.19134 13.34198 -0.240882 0.343008 -0.698236
1.24076 13.26281 0.27282 -0.181281 1.184312 -0.990986
4.01161 13.25806 5.88104 -1.393037 -0.485549 -0.200912
1.52424 15.85439 2.12397 -0.294561 0.216609 -0.090589
4.09829 16.17252 4.30014 -0.298422 0.072986 -0.397109
1.48978 12.63323 7.77229 -0.656226 -0.262426 -3.202216
3.63491 12.44877 15.00145 -1.600752 -0.870926 -1.427163
1.20686 16.34058 10.87244 -2.804106 2.509406 2.541911
3.83122 15.29908 12.83558 -0.640079 -0.135272 0.242708
6.87472 1.21312 16.74801 0.886615 -0.865437 0.179322
8.16581 2.78407 6.40387 1.778991 -4.827466 -1.398272
7.01205 3.81025 2.00238 -0.599262 0.303723 -0.990272
10.05550 4.15640 4.24599 0.602795 -0.107613 -0.386852
6.64636 1.48648 8.77671 0.939019 -1.094455 1.236652
9.64103 1.56203 14.56431 0.066674 0.095936 -0.371748
7.18940 3.98550 11.03498 0.116378 -0.642003 0.461338
9.98009 4.17262 12.52803 0.287587 0.352349 0.195713
6.73072 6.66296 0.02267 0.720684 -0.265095 0.605074
9.77629 6.67694 6.79528 1.728464 2.763712 -0.191827
6.05695 9.64886 1.45824 -2.146786 -1.530040 0.336604
10.02091 9.58410 5.21133 1.041454 -0.454637 0.489070
7.09504 6.38612 8.93070 -1.822409 1.480771 1.286444
8.98623 7.03006 14.35815 2.048536 -0.065962 0.735697
6.78137 9.00663 11.19221 2.122392 0.131065 0.635079
9.74182 9.99819 12.45260 0.120081 -0.287414 -0.539893
8.04877 13.04862 15.67067 2.407723 1.026646 -0.828962
10.01596 12.21696 6.76975 0.426795 -0.238242 2.765810
6.37700 16.55783 2.34524 -1.526175 0.399869 -1.317788
7.28175 1.58708 4.11740 -1.947372 -0.081942 0.027475
7.09379 13.61025 7.76621 0.349159 -1.801738 1.819162
10.46651 13.17386 13.93656 0.094566 -0.234401 0.278873
6.58023 15.69686 10.38888 0.734054 -0.898924 -0.456343
9.59228 15.91859 12.30786 0.440419 -0.343640 0.015172
12.48508 1.94926 16.78024 0.844643 1.005200 -1.362650
16.02695 1.43701 6.61575 0.289501 -0.100634 0.301826
12.97081 4.36875 2.17042 -0.666046 -0.461547 -1.620490
15.86326 3.83936 4.27462 1.273940 -0.264145 0.300918
13.44002 1.47039 8.94872 1.356453 0.177787 2.352887
15.24561 1.38129 14.75854 -0.705890 -0.519317 0.056635
12.79662 4.42621 10.67384 -0.662403 0.421889 -0.275002
14.98543 4.45645 13.25819 -2.341439 0.694456 0.237658
13.59269 7.26288 1.11679 0.638110 -0.898529 1.184055
15.95762 6.65210 5.90892 4.188774 0.586911 0.214775
12.95698 8.58087 4.06163 0.055385 4.070356 -2.360027
15.87726 9.80040 4.92920 0.574109 -0.309861 -0.982692
12.46618 7.05701 8.59700 -3.966170 2.333628 2.468840
15.51253 6.68353 15.65109 -0.399701 -0.345242 0.212247
12.18821 9.87606 10.26897 -2.322237 0.318520 -2.881791
16.31612 9.70855 14.26894 2.178947 -1.308566 2.282300
13.00983 13.74157 15.99031 1.285395 0.150793 -1.201703
15.55964 12.86885 6.47579 0.210797 0.650396 -0.036735
14.10287 14.92435 1.84008 0.229921 0.851695 -0.592137
16.05339 15.63975 4.31854 0.028738 -0.273855 -1.117581
12.71112 12.95878 8.67523 -0.667120 0.019832 0.368577
15.95900 12.85768 15.13142 0.273556 -0.366336 0.262918
12.74400 15.72329 10.85383 0.369212 0.545679 0.258262
15.55673 15.38944 12.82223 0.335945 -0.049255 -1.029287
0.33808 16.97298 1.02681 3.881293 0.423650 -0.163895
3.19741 3.00309 5.51280 3.770474 -1.137509 -0.587441
2.25788 2.50784 0.79436 -4.024958 -0.407247 0.839795
4.97336 5.57339 4.98659 -1.478911 -2.655335 1.923387
5.55912 2.98733 3.19753 -1.200542 6.980424 -0.472305
2.81836 0.57813 7.54332 0.212515 4.134844 0.327494
0.40409 2.59385 7.47916 0.054369 -3.872470 0.545504
0.91660 1.10003 10.22060 2.070462 -2.461022 -2.759484
3.98567 2.09298 12.98036 1.310880 1.950320 3.148980
3.04146 3.05403 9.23774 -3.832010 -0.945588 1.381709
4.06648 4.69387 14.77825 3.039298 3.314026 -3.327499
6.49177 4.10825 12.84315 -2.858071 -0.741442 -3.223485
3.80330 4.98172 11.62936 -0.728354 -3.936438 1.396888
2.19099 0.49636 15.28551 1.363468 2.507473 1.926577
16.54418 2.37187 15.98872 0.190086 -3.995315 -0.820661
0.42505 4.96793 0.90955 3.862373 -1.197352 -0.682230
4.81784 12.47326 4.30662 -3.002744 -1.136934 2.263133
4.24598 10.17571 1.99230 3.655738 0.761529 2.687317
2.09261 10.81487 4.20594 1.895403 -0.922742 -3.803428
3.25044 5.11132 7.45228 2.541359 3.269626 0.840046
1.46525 5.48726 9.85800 3.714008 -1.070835 -0.725738
3.10298 7.78144 14.06540 4.668681 0.008688 1.171470
4.72256 10.71538 14.65764 -3.497546 -0.017372 -2.339989
5.83511 8.27119 12.69239 -3.205314 4.613655 -1.865478
3.28439 9.89021 11.90786 -1.501417 -2.144423 3.582121
2.90932 6.54838 16.79677 -0.183980 -1.647109 -3.780569
0.31369 6.41646 15.16780 -1.785260 -0.527540 4.487808
3.34102 15.06037 5.60863 3.097969 -1.120165 -2.332386
2.45067 14.64582 0.89918 -3.936130 -0.163407 1.278945
5.13667 0.54280 5.29149 -4.356637 -0.974222 1.287390
5.28081 15.28252 3.14908 -0.470324 3.808964 1.078959
2.75549 0.01066 3.15071 0.351728 -3.835112 0.309795
2.35969 12.28396 6.13417 2.013908 2.976991 2.728918
16.83955 13.64472 7.62843 1.017212 -3.299902 -1.863589
3.09612 13.45234 13.37611 2.173941 1.436392 1.650392
4.92256 16.28470 14.17344 -3.767821 1.289649 -1.776715
4.86296 14.87274 11.14549 0.960167 2.187942 1.761353
2.21417 16.42187 12.53716 1.373813 -2.312110 -2.510296
2.05802 11.95419 16.04324 2.199345 3.622932 0.397161
16.70754 14.03637 16.42628 1.586799 -3.911365 -1.232548
6.17293 16.63520 0.51865 1.159872 3.140394 1.990578
9.56097 2.59791 5.26723 -0.710351 2.914198 4.116928
7.90254 2.31444 1.09078 -5.059993 0.410225 -4.154837
10.90814 5.49838 5.57555 -3.867903 -1.015696 0.433662
11.54368 3.33441 3.09576 0.801265 3.585333 0.247850
8.43452 4.95495 3.12484 0.267633 0.118875 0.303220
8.18511 1.43811 7.69746 -3.176436 2.407228 0.036914
5.29615 2.53914 7.91062 -1.898837 -9.950640 2.852275
5.98597 16.77176 8.90819 2.367017 1.277781 2.540906
8.83043 2.87136 13.43048 4.041839 -0.037358 0.447307
7.17889 2.09420 10.55983 -1.176547 2.849364 -2.619762
10.41301 5.75116 13.71902 -2.967901 -0.765897 -1.089355
11.67311 3.31992 11.87488 -1.222068 3.759285 -0.888202
8.97294 4.70445 11.01714 -2.115555 -2.573050 2.884347
8.15807 0.52433 15.38296 0.560869 3.896648 0.863122
6.13768 4.84024 0.50663 2.488435 2.213851 1.329658
8.95414 7.96219 5.66928 3.786640 0.311399 1.407333
6.46283 7.75900 1.65068 -0.229156 1.181534 -3.372251
10.80146 10.47348 6.66927 -2.645574 1.640202 -2.130868
11.26591 9.37678 3.68683 1.124821 -1.106122 3.885957
8.47548 5.58966 7.82185 1.337697 13.464881 6.879958
5.79158 7.00374 7.72215 1.639094 -3.567070 0.078663
6.13978 4.99975 9.87330 4.266903 -0.050843 1.177014
9.69388 8.94800 14.21223 -0.931463 -1.391604 -2.571677
7.89340 7.70068 10.21491 -3.530119 -0.222001 -0.699000
10.89301 11.70109 12.64825 -2.823330 -0.290998 2.327779
10.59782 9.01033 11.05149 0.984463 3.897226 1.724048
7.91812 10.46062 11.85734 1.487956 -3.937473 -0.071793
8.63077 6.65419 16.33612 -2.959316 0.836806 -1.848774
5.69563 7.35643 15.60562 -2.105895 -3.056149 2.265804
6.71637 2.66782 5.43031 4.170154 -2.656060 -1.832966
5.96150 1.14518 3.00569 2.962989 -6.039820 -0.660491
8.22102 12.01832 7.51628 1.084462 3.288797 -0.740419
5.12377 13.11538 7.61129 1.587846 0.579219 -2.603931
9.08681 14.33642 13.26504 4.297516 1.363765 -1.156505
7.57139 14.23211 9.61690 -3.140295 1.696416 -1.732451
10.64465 0.24104 13.45860 -4.033805 0.171661 0.021758
10.75698 15.37026 10.80184 1.575616 1.735087 3.054149
7.79936 16.72995 11.66678 0.773921 -3.531044 -1.270270
9.76648 12.43507 15.46443 -1.985661 2.097951 -2.986144
14.92039 2.59133 5.48766 3.775183 0.320831 -0.253880
13.57405 3.43502 0.49385 -3.128055 -0.776313 1.858556
16.95176 5.10685 5.28691 -3.632648 0.001460 -0.966821
0.11387 2.79281 3.14556 -0.225065 3.907823 -0.078211
14.55249 4.95376 3.27648 -0.701107 -3.979718 -0.996739
14.96975 0.54004 8.06381 -0.792050 3.739249 -1.405686
13.04170 0.65996 10.66127 0.515880 -2.358297 -2.959436
14.62373 2.52479 13.27491 2.046715 1.687085 2.904771
13.77066 3.39042 9.23072 -2.129011 -1.824529 2.393034
14.33252 5.37064 14.80962 3.258411 0.849222 -1.186984
14.17372 5.35364 11.70570 -1.148703 -4.244019 1.362646
13.59207 0.74784 15.68645 1.469558 3.868960 0.029124
10.82776 2.62434 15.86503 0.701492 -3.204537 -1.186524
12.24279 6.00486 1.66636 4.161897 -0.902335 0.481589
16.88186 8.33869 5.74032 -3.994759 0.366259 -1.704331
14.01994 8.52724 2.48449 -3.196788 -2.560634 0.578173
16.58020 11.57795 5.45155 -3.683081 -1.018358 1.462172
16.25502 9.74264 3.09558 2.543942 1.862266 3.250515
13.96018 9.60224 5.33413 1.521295 -1.413214 -3.219450
10.73031 7.61484 8.16432 -0.457959 -3.525183 -3.669841
11.62559 5.77067 9.82052 3.123797 -2.652365 -0.000398
15.02816 8.54208 15.24410 4.064002 -1.135263 -1.510364
12.60505 9.01882 8.58946 -0.820249 0.844109 3.137680
16.92191 11.20022 15.34061 -3.809463 0.308368 -2.414593
0.84640 8.80272 13.65265 -2.195554 3.262892 -1.338675
15.20565 6.41757 0.51467 -2.675854 2.492900 -2.207598
14.84033 14.33846 5.32055 3.532775 -0.563275 0.602092
13.96487 15.20000 16.92922 -1.473406 -2.706326 1.225614
16.95406 0.05659 5.49098 -3.498128 0.024113 0.084449
0.48572 14.74620 3.40833 -0.407171 4.068491 -0.515899
15.00270 16.35208 2.83675 0.291323 -3.423675 1.019695
14.04203 11.93849 7.52486 0.563425 3.642632 0.101433
11.17290 13.54655 7.61922 0.714031 -3.937332 0.265123
11.95891 11.85824 10.15406 2.110124 -1.225042 -3.113979
16.20282 13.58302 13.33220 -1.793346 2.189197 2.807495
13.62848 14.61554 9.41977 -3.519767 -1.053998 1.205742
16.26691 16.78799 14.08085 -3.377674 0.448888 -0.969576
16.34717 15.65368 11.05659 1.867748 0.656378 3.603617
13.54059 15.32540 12.63538 2.469257 0.916757 -3.191978
14.17095 12.39240 15.48276 1.829637 3.634348 -0.032467
12.02807 14.28332 14.40066 -1.303441 -3.085768 1.984140
2.78351 4.86514 2.92355 -0.297577 -2.565980 0.271874
0.65750 12.32972 1.86326 0.552904 0.516031 -0.312278
5.25666 2.11469 15.97992 0.141927 -2.235596 -0.078056
6.02142 3.96582 7.16772 -3.300659 4.742247 -0.290716
0.61498 11.31236 11.92886 4.404257 0.200572 -1.065175
4.66947 13.55898 16.05945 0.136261 0.156542 0.290022
2.13466 15.34361 9.62392 -1.247203 5.107812 1.191740
8.75108 10.79172 4.58247 0.953939 -3.841072 0.512100
8.65565 2.41066 3.14267 -0.529325 -3.090524 -0.195989
7.56317 14.92876 6.49835 1.607736 -2.222122 0.369404
11.91434 0.96178 1.27389 1.694748 -0.151196 -0.547851
12.54809 6.83089 4.65668 -7.518263 4.660206 -2.526823
13.56366 7.36629 10.09846 0.289136 -1.310500 -0.623356
13.63735 9.58056 11.42903 -3.821624 1.411843 0.828021
2.01836 3.93352 15.48925 -0.774151 1.279928 0.269439
0.80518 8.56654 10.61039 0.945459 -0.305340 0.988475
8.30646 4.36513 7.22004 3.311997 -2.171433 -0.920047
6.30921 10.13301 16.65612 -2.845249 -3.092407 -1.201856
8.18210 16.18396 2.73086 -0.214311 -1.291761 -3.376037
7.96824 16.99332 4.91202 -1.381323 2.256725 1.573264
4.06222 7.05272 9.70126 -2.060333 0.021727 -0.272612
1.31029 3.17001 11.79822 2.172152 -1.222756 -0.477685
7.41753 6.79956 13.35040 1.833704 0.835633 1.381834
4.87134 9.23922 5.07762 -1.625158 -0.108540 1.140966
2.03362 9.36836 1.27773 -1.714480 -1.549565 0.430294
15.50663 6.31066 7.96874 0.133715 -0.434594 0.592460
1.59228 7.89365 7.66959 -0.876406 -1.234124 -0.291615
1.01709 10.76783 8.69436 -0.344162 0.805035 -0.589609
2.84878 13.68624 9.02967 3.044722 -6.519298 -2.824008
7.43334 10.75504 2.64639 -1.781999 -1.103998 -2.740667
7.04544 11.97123 0.18924 2.264472 4.846448 1.815198
9.76925 12.84117 4.73691 4.300381 5.816185 0.741311
8.09409 15.12953 16.16782 1.376138 -0.959327 0.566791
15.14076 13.10798 2.18503 0.874746 0.769339 -1.201750
5.32632 9.80742 9.85299 -0.186157 1.041507 0.586984
7.01324 12.78986 13.82142 -0.758255 -2.226120 -0.216603
12.11713 14.73218 2.60667 -0.566745 2.224305 0.753466
11.72552 1.30823 7.69548 0.738478 0.122346 -1.255016
0.09978 4.74837 13.15935 -3.027977 1.558798 1.622813
14.18260 6.67636 4.84392 12.341827 -0.866138 1.376287
15.30398 10.50491 12.58225 -0.393710 0.904414 4.761809
12.78662 8.35440 16.47428 0.916524 0.648413 0.008417
11.62668 12.90016 0.35437 0.232249 0.106740 0.506965
3.26125 5.44576 2.14984 0.629768 0.140766 -0.660296
1.71390 12.45222 2.10619 1.467148 -0.656199 -0.270262
4.61901 2.40135 16.84454 0.123092 -0.226872 -0.240067
2.21734 5.58510 3.49599 -0.470295 0.256754 0.696238
0.28959 11.64316 1.10277 0.282938 -1.075187 -1.204693
5.56869 3.01319 15.45918 0.160242 0.315510 -0.238353
6.09214 8.98343 4.65093 0.734806 0.245315 -0.733547
2.26259 10.11095 0.18635 -0.253127 0.794813 -0.048403
15.02227 7.48257 8.52515 0.650061 -0.206765 -1.031761
2.44423 8.88106 7.40920 0.884281 -0.093387 0.059880
2.04331 10.48111 9.57131 -0.026091 1.019080 -0.775173
3.99358 12.95345 9.12310 0.599568 -1.373866 -0.680751
6.92264 12.01532 2.87082 -0.333480 -0.627832 0.003110
7.27876 12.55478 1.33645 1.159218 2.629935 0.587259
8.51390 13.23271 4.53339 -0.360364 -0.023389 0.334496
6.97823 15.68150 15.68304 -0.359374 -0.751216 -0.424365
14.44582 12.31316 2.94652 -1.410651 -0.268074 0.835539
5.89166 10.04265 8.65182 0.829838 -0.153036 0.126779
6.86009 13.92254 13.15114 0.287639 0.870566 0.309933
11.95101 13.48894 3.04614 0.631521 -0.485505 -0.019769
10.65080 1.01868 8.42826 -0.013526 -0.126408 0.910052
0.31915 5.84879 12.42915 -0.539366 0.375927 -0.218940
13.55943 5.51278 5.13700 3.534004 -2.001605 1.785369
16.00858 10.26304 11.51680 0.795115 -0.699447 -0.335798
11.50496 8.08934 16.35496 -1.121365 -0.729779 0.567375
11.74716 11.56599 0.26840 0.371961 -0.298100 -0.739630
6.95551 4.05976 6.71340 -1.593391 0.438326 -0.758572
6.03052 3.80981 8.24562 0.948745 2.127549 0.642650
5.55170 3.12171 6.63944 -0.073360 2.049489 -2.189798
0.00388 11.47299 12.73759 -0.699131 1.118943 1.696359
1.39860 12.07316 11.96687 0.441075 0.259442 -0.119965
0.07221 11.43197 11.02076 -0.317612 0.420827 -0.912856
5.74235 13.51846 15.74978 -1.184459 0.295601 0.069270
4.29457 14.60518 16.04230 0.011824 -0.433575 -0.174122
4.61215 13.20374 0.10208 -0.074592 0.092362 -0.116120
1.47453 14.60264 9.19253 -2.377223 1.202418 0.495717
2.52263 16.02193 8.84083 -0.089052 0.075192 0.153370
2.98612 14.91607 10.17385 -0.070872 1.788614 1.672487
7.85401 10.28037 4.28996 -0.307497 -1.225007 1.147523
8.47591 11.45865 5.33334 -1.297758 -0.143926 1.531929
9.16837 11.39330 3.75383 -0.407285 -1.696908 -0.050007
9.56775 2.38488 3.75506 -0.091144 -0.883119 -0.971238
8.81878 1.84045 2.21206 0.679493 0.183085 0.754737
8.44024 3.46683 3.01014 0.610799 0.038609 -0.133294
6.93076 15.50211 7.13264 -1.495966 0.688953 1.478570
7.35062 14.06162 5.84772 -0.446978 -0.479144 0.153588
6.95474 15.45546 5.73775 -0.187946 0.199038 -0.262237
12.62671 1.13028 2.11751 -0.419630 -0.083964 -0.448819
10.94175 1.30923 1.51104 -1.142177 0.365848 0.453079
11.90038 16.89729 1.02048 -0.107048 -0.110965 -0.114247
13.02184 6.06915 3.96575 -3.495870 0.079559 -1.741667
12.88502 6.76781 5.72158 -3.163526 0.609584 1.116960
11.45520 6.68907 4.68160 -0.793775 -0.527965 0.105689
14.07788 8.27387 9.96293 0.941616 0.569995 -0.675976
12.91484 7.42845 10.97269 -0.424180 -0.418496 -0.399929
14.23916 6.55485 10.21650 0.776655 -0.828191 0.333544
13.40057 10.09750 12.41134 -0.926390 -0.583621 -1.478781
13.81746 8.56820 11.63192 0.253365 -0.768243 0.985086
14.50479 9.99525 10.99370 -0.152535 0.339857 -1.789923
2.24526 4.21838 14.45769 -0.462874 -0.298500 0.346613
2.88977 3.58986 16.01894 0.234253 -0.120505 0.066119
1.26170 3.17866 15.50892 -0.967481 -0.266760 -0.177805
1.36768 7.62598 10.53317 -0.377410 -0.092271 0.338971
16.73774 8.35404 10.68481 -0.217497 -0.138004 0.028349
1.01844 9.06981 9.65967 -0.421377 -0.659584 0.497327
7.85623 5.12937 6.48392 -0.088545 -1.801765 -2.831031
7.69603 4.23968 8.15134 0.024919 -2.438736 0.578839
9.45501 4.53830 7.38752 1.039797 -2.951704 -1.412173
5.64290 11.03485 16.39892 0.216256 -2.452715 -0.337379
7.35603 10.33901 16.43747 0.169792 -1.596925 -0.613050
5.95287 9.30148 16.06043 -0.217013 -0.590710 -0.488553
8.72848 15.97395 1.80676 -0.086248 -0.270463 -0.429489
8.67695 0.00798 3.20120 0.316139 0.035371 -0.779545
8.22920 15.31281 3.36881 0.468253 -0.497282 -0.160242
9.01616 16.91716 4.70996 0.730391 -0.313052 0.583467
7.40851 16.14733 4.49758 0.144165 0.602879 0.679448
7.81359 0.05674 5.97343 0.081407 0.237150 0.586756
4.82762 6.32182 9.81922 0.211616 -0.572870 0.437379
4.45780 7.88663 9.12641 -0.318138 -0.054046 0.206460
3.67078 7.34432 10.68415 0.119272 0.189146 -0.042255
1.42458 2.08924 11.67218 0.340160 0.167880 -0.194129
1.62268 3.35646 12.84536 0.111700 -0.328585 -0.768424
0.28314 3.45037 11.61775 0.047859 -0.545448 -0.578461
6.56608 6.90095 14.04741 0.681867 0.030024 -0.616472
7.45349 7.52294 12.51688 0.707393 -0.636395 0.711965
7.42339 5.85686 12.89770 0.140224 -1.607079 -0.427161
-----------------------------------------------------------------------------------
total drift: 0.038299 0.036167 -0.049551
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.4730481867 eV
energy without entropy= -1804.4331245655 energy(sigma->0) = -1804.45974031
d Force = 0.6332452E-01[ 0.633E-01, 0.634E-01] d Energy = 0.6333688E-01-0.124E-04
d Force =-0.9128267E-02[-0.931E-02,-0.895E-02] d Ewald =-0.9127900E-02-0.367E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.54E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 191 -------------------------------------------
--------------------------------------------
Iteration 191( 1) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 191( 2) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 191( 3) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 191( 4) number of electron 1312.0000259 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -534.2694547 -508.5207747 -545.1139222 -5.3493813 -4.5260595 36.6422588
in kB -174.2304923 -165.8335960 -177.7669791 -1.7444855 -1.4759922 11.9493988
external PRESSURE = -172.6103558 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.07 kB
total pressure = -168.54 kB
Total+kin. -170.100 -161.435 -174.076 -2.259 -1.087 12.086
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12529 1.33633 16.78616 0.165882 -0.599510 0.017554
4.13453 1.63277 6.54964 -2.070539 -0.838527 -1.333916
1.37607 3.74559 1.97379 -1.152020 -0.289952 -0.674415
4.15708 4.05822 4.13411 0.953576 0.472074 1.296839
1.77539 1.76831 8.62037 -0.040377 0.934512 0.074573
4.08640 1.03102 14.66415 -0.918732 -0.746954 -1.330076
2.40400 4.12698 10.64614 0.807222 0.998904 -1.683290
4.57420 3.98535 13.02991 0.314917 -0.051376 -0.397622
1.39724 5.47901 16.38961 -1.168524 1.064709 0.655866
4.99759 5.44344 6.84116 -2.551016 1.538408 -1.105324
0.97815 10.59948 2.66101 -0.640112 -0.118275 2.283520
3.99599 10.73506 3.83889 -1.185602 1.005096 -1.821748
2.63283 6.35062 8.69397 0.752652 -2.459798 -0.125761
3.99957 6.59829 15.27450 -0.776756 0.279660 0.482179
1.39530 9.61704 12.04242 1.222235 -0.639616 1.762330
4.21361 9.19131 13.34201 -0.240724 0.343099 -0.700078
1.24073 13.26280 0.27280 -0.181882 1.184377 -0.991030
4.01164 13.25804 5.88101 -1.393241 -0.485352 -0.200825
1.52421 15.85438 2.12395 -0.294360 0.216647 -0.089968
4.09821 16.17249 4.30013 -0.297501 0.073170 -0.397352
1.48980 12.63323 7.77223 -0.660172 -0.261328 -3.201979
3.63496 12.44879 15.00145 -1.601593 -0.872092 -1.428395
1.20688 16.34058 10.87245 -2.806344 2.509797 2.545279
3.83116 15.29914 12.83561 -0.639350 -0.135631 0.242305
6.87467 1.21313 16.74802 0.888144 -0.865904 0.179133
8.16582 2.78403 6.40383 1.779599 -4.825696 -1.396162
7.01205 3.81022 2.00235 -0.598391 0.302592 -0.989125
10.05546 4.15640 4.24597 0.603696 -0.106926 -0.386520
6.64631 1.48647 8.77676 0.937229 -1.091961 1.234400
9.64100 1.56206 14.56431 0.066906 0.095425 -0.370460
7.18940 3.98551 11.03499 0.116110 -0.642191 0.461322
9.98013 4.17262 12.52801 0.286564 0.352113 0.196144
6.73072 6.66296 0.02268 0.718605 -0.266801 0.605236
9.77629 6.67699 6.79527 1.726180 2.760282 -0.190220
6.05692 9.64884 1.45827 -2.145580 -1.527716 0.335804
10.02089 9.58410 5.21139 1.041476 -0.454070 0.489971
7.09503 6.38613 8.93077 -1.821363 1.479064 1.283910
8.98619 7.03004 14.35818 2.049692 -0.065979 0.734014
6.78138 9.00662 11.19220 2.121238 0.132126 0.635304
9.74185 9.99815 12.45255 0.119722 -0.285890 -0.540669
8.04878 13.04862 15.67072 2.407724 1.028247 -0.829754
10.01596 12.21698 6.76986 0.425493 -0.238248 2.762980
6.37697 16.55783 2.34524 -1.523994 0.399874 -1.317931
7.28176 1.58710 4.11740 -1.946695 -0.084223 0.026408
7.09376 13.61018 7.76623 0.349660 -1.801713 1.819266
10.46655 13.17391 13.93650 0.094963 -0.234439 0.279878
6.58027 15.69690 10.38887 0.734359 -0.899366 -0.455403
9.59226 15.91856 12.30788 0.440697 -0.343606 0.016577
12.48508 1.94927 16.78021 0.844409 1.004006 -1.362278
16.02698 1.43699 6.61572 0.290512 -0.100327 0.300866
12.97077 4.36873 2.17039 -0.665566 -0.464215 -1.619997
15.86326 3.83935 4.27464 1.274652 -0.264088 0.299928
13.44005 1.47037 8.94869 1.357429 0.178034 2.353984
15.24560 1.38129 14.75850 -0.706905 -0.519075 0.057421
12.79662 4.42626 10.67383 -0.663502 0.422606 -0.274585
14.98541 4.45644 13.25820 -2.338755 0.694002 0.238258
13.59275 7.26290 1.11681 0.638695 -0.899070 1.185211
15.95766 6.65216 5.90895 4.189226 0.587700 0.216339
12.95700 8.58092 4.06168 0.054910 4.067960 -2.359660
15.87731 9.80036 4.92921 0.573588 -0.309312 -0.983194
12.46610 7.05706 8.59699 -3.964509 2.333941 2.468901
15.51255 6.68354 15.65106 -0.398502 -0.345931 0.211786
12.18820 9.87607 10.26895 -2.322270 0.317560 -2.881419
16.31618 9.70854 14.26891 2.178568 -1.307325 2.281288
13.00984 13.74156 15.99029 1.284614 0.151295 -1.200438
15.55965 12.86882 6.47577 0.211070 0.650801 -0.036352
14.10290 14.92433 1.84005 0.227313 0.851664 -0.592072
16.05341 15.63974 4.31858 0.027482 -0.274389 -1.119265
12.71108 12.95879 8.67527 -0.666205 0.018903 0.368214
15.95896 12.85766 15.13141 0.272897 -0.366175 0.263468
12.74402 15.72328 10.85382 0.368907 0.544276 0.259573
15.55674 15.38945 12.82224 0.336229 -0.048730 -1.029180
0.33810 16.97298 1.02684 3.881526 0.423131 -0.164138
3.19747 3.00314 5.51283 3.770076 -1.138363 -0.586915
2.25780 2.50783 0.79431 -4.024507 -0.408149 0.839377
4.97335 5.57329 4.98661 -1.478785 -2.654809 1.922200
5.55905 2.98742 3.19757 -1.201688 6.978483 -0.470555
2.81837 0.57816 7.54331 0.212739 4.135516 0.327087
0.40410 2.59376 7.47923 0.053771 -3.872489 0.545129
0.91657 1.09999 10.22059 2.070955 -2.462121 -2.759053
3.98568 2.09298 12.98040 1.310487 1.950332 3.148704
3.04143 3.05401 9.23777 -3.831998 -0.945599 1.381277
4.06650 4.69399 14.77823 3.038559 3.313517 -3.326913
6.49171 4.10825 12.84311 -2.857700 -0.741364 -3.223392
3.80325 4.98171 11.62940 -0.727999 -3.936418 1.396608
2.19102 0.49635 15.28548 1.363691 2.507194 1.926632
16.54426 2.37184 15.98868 0.190202 -3.995561 -0.820347
0.42511 4.96793 0.90956 3.861517 -1.197158 -0.682302
4.81781 12.47330 4.30667 -3.002626 -1.136792 2.262953
4.24595 10.17576 1.99236 3.656201 0.761326 2.686817
2.09263 10.81487 4.20590 1.895283 -0.922551 -3.802802
3.25044 5.11137 7.45227 2.541404 3.269171 0.840085
1.46528 5.48727 9.85803 3.713308 -1.071232 -0.725472
3.10304 7.78146 14.06539 4.668681 0.008865 1.171680
4.72256 10.71544 14.65767 -3.497954 -0.016807 -2.339797
5.83504 8.27130 12.69231 -3.203178 4.611331 -1.864052
3.28439 9.89021 11.90787 -1.501792 -2.144937 3.582602
2.90931 6.54832 16.79669 -0.183519 -1.646151 -3.779781
0.31370 6.41645 15.16790 -1.786075 -0.526845 4.488293
3.34108 15.06042 5.60861 3.097518 -1.120030 -2.332897
2.45068 14.64574 0.89919 -3.936473 -0.162737 1.278817
5.13660 0.54287 5.29149 -4.356496 -0.973914 1.287595
5.28083 15.28257 3.14904 -0.470929 3.808112 1.078996
2.75552 0.01058 3.15062 0.351180 -3.834795 0.310023
2.35967 12.28399 6.13420 2.014287 2.976695 2.729042
16.83954 13.64466 7.62842 1.016666 -3.300017 -1.864425
3.09612 13.45238 13.37612 2.173948 1.436790 1.650543
4.92256 16.28477 14.17339 -3.768628 1.289296 -1.776565
4.86300 14.87275 11.14556 0.960030 2.188436 1.761370
2.21417 16.42184 12.53710 1.373967 -2.311882 -2.509811
2.05806 11.95420 16.04326 2.199076 3.622998 0.397246
16.70759 14.03631 16.42627 1.587017 -3.911146 -1.232579
6.17295 16.63527 0.51861 1.159206 3.139900 1.990383
9.56092 2.59792 5.26733 -0.709845 2.912532 4.115296
7.90250 2.31447 1.09069 -5.059609 0.409977 -4.154039
10.90810 5.49837 5.57549 -3.867166 -1.013922 0.436163
11.54368 3.33443 3.09575 0.803016 3.585184 0.246735
8.43454 4.95495 3.12488 0.267901 0.116326 0.302426
8.18511 1.43818 7.69753 -3.175812 2.406490 0.036823
5.29615 2.53901 7.91066 -1.895427 -9.948481 2.849901
5.98602 16.77189 8.90817 2.367009 1.276792 2.541704
8.83043 2.87139 13.43053 4.041683 -0.037095 0.446725
7.17887 2.09422 10.55982 -1.176737 2.849113 -2.620050
10.41300 5.75117 13.71901 -2.967529 -0.765817 -1.089188
11.67313 3.31995 11.87488 -1.221883 3.759242 -0.888586
8.97292 4.70440 11.01713 -2.115231 -2.572723 2.884410
8.15811 0.52439 15.38296 0.560619 3.896390 0.862670
6.13770 4.84023 0.50665 2.488198 2.215658 1.327835
8.95410 7.96215 5.66930 3.787300 0.311474 1.406967
6.46284 7.75903 1.65066 -0.228059 1.180809 -3.371939
10.80143 10.47350 6.66920 -2.644986 1.639294 -2.130474
11.26591 9.37677 3.68679 1.124599 -1.106398 3.885770
8.47540 5.58976 7.82194 1.331857 13.441778 6.869299
5.79157 7.00367 7.72218 1.639797 -3.566382 0.079464
6.13974 4.99976 9.87335 4.267588 -0.050496 1.176719
9.69386 8.94796 14.21226 -0.931540 -1.392560 -2.569819
7.89338 7.70070 10.21493 -3.529798 -0.223042 -0.699366
10.89304 11.70110 12.64827 -2.823038 -0.291112 2.327223
10.59780 9.01037 11.05147 0.984463 3.896636 1.723856
7.91811 10.46056 11.85728 1.488092 -3.937698 -0.071444
8.63080 6.65417 16.33607 -2.958852 0.837626 -1.847887
5.69561 7.35638 15.60560 -2.105002 -3.055577 2.266205
6.71645 2.66782 5.43033 4.168588 -2.656045 -1.834123
5.96158 1.14505 3.00563 2.961730 -6.035626 -0.659506
8.22107 12.01826 7.51622 1.084733 3.288932 -0.739852
5.12376 13.11538 7.61126 1.586864 0.578878 -2.602540
9.08684 14.33652 13.26503 4.296676 1.363648 -1.156905
7.57138 14.23209 9.61699 -3.140384 1.697126 -1.732609
10.64463 0.24106 13.45856 -4.033802 0.171471 0.021174
10.75700 15.37021 10.80195 1.575918 1.735634 3.053094
7.79935 16.72990 11.66677 0.773767 -3.530885 -1.270845
9.76641 12.43512 15.46435 -1.984832 2.096907 -2.985127
14.92048 2.59130 5.48764 3.774626 0.320229 -0.253150
13.57401 3.43496 0.49382 -3.127503 -0.774484 1.858760
16.95173 5.10682 5.28693 -3.633362 0.002553 -0.966244
0.11396 2.79279 3.14564 -0.225743 3.907572 -0.078501
14.55248 4.95365 3.27645 -0.701329 -3.979207 -0.996338
14.96974 0.54001 8.06375 -0.793075 3.739702 -1.405461
13.04169 0.65992 10.66122 0.515909 -2.357550 -2.961016
14.62377 2.52482 13.27503 2.046477 1.687181 2.903894
13.77058 3.39044 9.23066 -2.128756 -1.825846 2.392506
14.33260 5.37063 14.80966 3.257832 0.849982 -1.186761
14.17374 5.35365 11.70570 -1.148991 -4.244460 1.362672
13.59200 0.74795 15.68645 1.470611 3.868207 0.028367
10.82778 2.62430 15.86508 0.701015 -3.203448 -1.187023
12.24280 6.00488 1.66640 4.161438 -0.901229 0.480678
16.88181 8.33864 5.74032 -3.994732 0.365922 -1.704192
14.01987 8.52732 2.48453 -3.196358 -2.561155 0.577022
16.58013 11.57802 5.45155 -3.682874 -1.018909 1.462303
16.25500 9.74266 3.09564 2.543869 1.862066 3.250602
13.96021 9.60217 5.33413 1.520731 -1.413695 -3.219691
10.73027 7.61480 8.16432 -0.457813 -3.524742 -3.669214
11.62562 5.77060 9.82052 3.123645 -2.652558 -0.000184
15.02824 8.54209 15.24410 4.063856 -1.135796 -1.510016
12.60505 9.01883 8.58947 -0.820406 0.843342 3.137756
16.92185 11.20024 15.34061 -3.808995 0.307902 -2.414537
0.84642 8.80273 13.65262 -2.195901 3.262755 -1.338193
15.20558 6.41759 0.51461 -2.676323 2.493443 -2.206895
14.84036 14.33842 5.32055 3.532953 -0.562613 0.602212
13.96484 15.19996 16.92934 -1.472107 -2.705614 1.224681
16.95403 0.05661 5.49098 -3.498762 0.024381 0.084967
0.48571 14.74629 3.40836 -0.406652 4.068116 -0.515991
15.00274 16.35199 2.83672 0.292097 -3.422676 1.020592
14.04198 11.93856 7.52489 0.563210 3.642408 0.101562
11.17290 13.54650 7.61919 0.713866 -3.937107 0.265662
11.95901 11.85827 10.15409 2.109821 -1.224925 -3.114471
16.20282 13.58308 13.33226 -1.793389 2.189203 2.807232
13.62840 14.61552 9.41974 -3.520069 -1.053369 1.205775
16.26683 16.78802 14.08077 -3.377486 0.448728 -0.969358
16.34715 15.65375 11.05660 1.868003 0.656160 3.603536
13.54060 15.32547 12.63531 2.468918 0.916726 -3.192241
14.17095 12.39244 15.48278 1.830403 3.633656 -0.032884
12.02803 14.28329 14.40067 -1.303178 -3.085249 1.982877
2.78357 4.86509 2.92357 -0.298899 -2.564561 0.270300
0.65761 12.32975 1.86326 0.554011 0.512677 -0.315178
5.25668 2.11463 15.97992 0.139600 -2.234023 -0.075917
6.02143 3.96601 7.16765 -3.307919 4.735227 -0.288379
0.61508 11.31238 11.92885 4.408840 0.200680 -1.069916
4.66942 13.55897 16.05936 0.137737 0.160258 0.293361
2.13463 15.34372 9.62395 -1.235238 5.093145 1.179774
8.75113 10.79161 4.58252 0.953293 -3.845308 0.507020
8.65569 2.41057 3.14260 -0.527982 -3.088373 -0.195445
7.56319 14.92870 6.49834 1.603301 -2.221098 0.364971
11.91439 0.96179 1.27387 1.699033 -0.152158 -0.547417
12.54789 6.83087 4.65661 -7.499506 4.652389 -2.521031
13.56367 7.36626 10.09851 0.282537 -1.313350 -0.623200
13.63731 9.58054 11.42900 -3.826670 1.416273 0.831667
2.01835 3.93351 15.48917 -0.775624 1.282299 0.270668
0.80513 8.56655 10.61043 0.945308 -0.308418 0.986450
8.30654 4.36510 7.22004 3.314782 -2.158357 -0.915519
6.30921 10.13292 16.65610 -2.847378 -3.090576 -1.202921
8.18209 16.18402 2.73084 -0.215170 -1.294288 -3.378283
7.96823 16.99322 4.91211 -1.383180 2.259074 1.570360
4.06225 7.05268 9.70132 -2.063701 0.023406 -0.272962
1.31040 3.17005 11.79815 2.173056 -1.226245 -0.475150
7.41748 6.79949 13.35044 1.834776 0.840964 1.382915
4.87140 9.23923 5.07757 -1.626809 -0.107968 1.141715
2.03366 9.36832 1.27781 -1.714644 -1.547633 0.428665
15.50661 6.31062 7.96876 0.132049 -0.430488 0.592922
1.59227 7.89365 7.66959 -0.876003 -1.233739 -0.291355
1.01706 10.76782 8.69434 -0.339877 0.804791 -0.586829
2.84885 13.68621 9.02963 3.034039 -6.496351 -2.816817
7.43334 10.75506 2.64638 -1.783990 -1.100885 -2.738542
7.04545 11.97127 0.18923 2.263397 4.843071 1.813895
9.76927 12.84118 4.73694 4.300205 5.815775 0.742176
8.09408 15.12956 16.16782 1.375487 -0.959696 0.566122
15.14074 13.10798 2.18495 0.877418 0.770260 -1.203466
5.32627 9.80740 9.85301 -0.185085 1.041315 0.585257
7.01328 12.78983 13.82145 -0.757919 -2.227225 -0.216485
12.11710 14.73220 2.60663 -0.565392 2.224715 0.753273
11.72552 1.30828 7.69546 0.737020 0.122149 -1.254426
0.09976 4.74843 13.15938 -3.028952 1.559171 1.620847
14.18269 6.67634 4.84394 12.319991 -0.870515 1.373388
15.30403 10.50492 12.58228 -0.396453 0.904805 4.764398
12.78664 8.35436 16.47429 0.916278 0.649287 0.008899
11.62673 12.90018 0.35436 0.232407 0.105063 0.506874
3.26103 5.44594 2.14979 0.629705 0.139372 -0.659070
1.71419 12.45212 2.10604 1.464484 -0.656957 -0.270886
4.61902 2.40122 16.84471 0.124881 -0.227292 -0.243160
2.21724 5.58502 3.49597 -0.469812 0.255555 0.696392
0.29012 11.64281 1.10266 0.284821 -1.071895 -1.201835
5.56862 3.01316 15.45912 0.159858 0.314935 -0.237499
6.09209 8.98345 4.65073 0.736366 0.244962 -0.734129
2.26236 10.11116 0.18646 -0.253157 0.793500 -0.047464
15.02237 7.48282 8.52519 0.651210 -0.210583 -1.033298
2.44433 8.88099 7.40924 0.883861 -0.093479 0.059868
2.04365 10.48134 9.57124 -0.029855 1.018785 -0.777399
3.99377 12.95311 9.12286 0.600245 -1.367153 -0.677315
6.92257 12.01554 2.87072 -0.331377 -0.631306 0.001873
7.27882 12.55509 1.33628 1.158651 2.629238 0.587062
8.51393 13.23266 4.53338 -0.360671 -0.023367 0.334571
6.97807 15.68118 15.68298 -0.358935 -0.750645 -0.424099
14.44592 12.31315 2.94638 -1.411993 -0.269695 0.837313
5.89164 10.04267 8.65178 0.828832 -0.153325 0.128505
6.85976 13.92236 13.15106 0.287573 0.871566 0.309570
11.95112 13.48895 3.04606 0.631411 -0.485791 -0.019647
10.65086 1.01835 8.42823 -0.012823 -0.126450 0.909240
0.31880 5.84890 12.42911 -0.539360 0.374950 -0.218037
13.55995 5.51250 5.13741 3.529242 -1.992203 1.780692
16.00866 10.26307 11.51702 0.796936 -0.700485 -0.339562
11.50509 8.08902 16.35487 -1.122878 -0.730049 0.567321
11.74743 11.56600 0.26820 0.371478 -0.297438 -0.739383
6.95518 4.05971 6.71307 -1.585095 0.440344 -0.759491
6.03027 3.81027 8.24565 0.947513 2.123950 0.638788
5.55172 3.12210 6.63896 -0.074187 2.050727 -2.183081
0.00442 11.47328 12.73763 -0.704617 1.119359 1.702703
1.39878 12.07315 11.96675 0.441159 0.258154 -0.120714
0.07217 11.43221 11.02091 -0.318286 0.420611 -0.913796
5.74241 13.51855 15.74979 -1.186529 0.295766 0.069336
4.29441 14.60526 16.04255 0.013121 -0.436895 -0.174708
4.61217 13.20358 0.10200 -0.074581 0.092751 -0.117467
1.47431 14.60290 9.19255 -2.378262 1.196664 0.492469
2.52273 16.02217 8.84091 -0.089762 0.074121 0.153419
2.98616 14.91662 10.17437 -0.066266 1.780512 1.670114
7.85397 10.28033 4.29030 -0.306388 -1.225551 1.145983
8.47580 11.45841 5.33320 -1.297406 -0.138464 1.537271
9.16840 11.39327 3.75391 -0.407505 -1.697317 -0.049674
9.56778 2.38467 3.75504 -0.091105 -0.883731 -0.970491
8.81888 1.84017 2.21205 0.678662 0.185596 0.755427
8.44069 3.46695 3.01048 0.607861 0.038065 -0.136474
6.93070 15.50204 7.13265 -1.495253 0.687919 1.477515
7.35061 14.06131 5.84781 -0.446465 -0.475865 0.155173
6.95465 15.45549 5.73762 -0.185097 0.195807 -0.258635
12.62690 1.13025 2.11751 -0.421593 -0.084104 -0.450566
10.94188 1.30943 1.51084 -1.144475 0.366366 0.454377
11.90038 16.89726 1.02042 -0.107190 -0.109683 -0.113774
13.02141 6.06892 3.96537 -3.492166 0.083472 -1.732348
12.88443 6.76813 5.72189 -3.159102 0.606966 1.108775
11.45491 6.68899 4.68177 -0.792431 -0.527493 0.105556
14.07785 8.27368 9.96293 0.944255 0.575254 -0.676097
12.91466 7.42842 10.97262 -0.423066 -0.417495 -0.400195
14.23901 6.55478 10.21665 0.778265 -0.829721 0.333220
13.40023 10.09753 12.41137 -0.923596 -0.584297 -1.481800
13.81773 8.56843 11.63216 0.253296 -0.774448 0.984809
14.50453 9.99526 10.99357 -0.147535 0.343055 -1.790135
2.24512 4.21852 14.45767 -0.461694 -0.298588 0.345643
2.88966 3.58997 16.01902 0.236174 -0.121374 0.066042
1.26169 3.17869 15.50885 -0.968195 -0.267663 -0.177736
1.36775 7.62603 10.53281 -0.378423 -0.091399 0.341018
16.73769 8.35390 10.68470 -0.216277 -0.137681 0.028445
1.01848 9.06964 9.65967 -0.421594 -0.657013 0.496425
7.85596 5.12911 6.48323 -0.081175 -1.803399 -2.818777
7.69586 4.23885 8.15141 0.032753 -2.430001 0.572286
9.45573 4.53788 7.38713 1.025013 -2.945823 -1.410436
5.64249 11.03460 16.39862 0.222120 -2.453900 -0.334955
7.35604 10.33878 16.43719 0.167919 -1.595481 -0.612333
5.95272 9.30124 16.06066 -0.216472 -0.589965 -0.487915
8.72855 15.97400 1.80673 -0.087349 -0.270606 -0.429043
8.67718 0.00787 3.20099 0.316842 0.038917 -0.775801
8.22920 15.31284 3.36870 0.468230 -0.497928 -0.159242
9.01613 16.91707 4.71026 0.732088 -0.313729 0.581618
7.40835 16.14737 4.49761 0.144796 0.602277 0.678782
7.81347 0.05674 5.97343 0.080713 0.237106 0.589061
4.82761 6.32186 9.81929 0.213815 -0.575319 0.437603
4.45773 7.88641 9.12618 -0.317651 -0.052676 0.207530
3.67069 7.34422 10.68421 0.120076 0.189897 -0.043339
1.42457 2.08922 11.67233 0.340352 0.168747 -0.195668
1.62309 3.35617 12.84531 0.109012 -0.326404 -0.769344
0.28332 3.45045 11.61766 0.047259 -0.545131 -0.577317
6.56616 6.90098 14.04762 0.681295 0.030894 -0.618554
7.45395 7.52258 12.51661 0.704625 -0.635059 0.713240
7.42333 5.85691 12.89778 0.140029 -1.612485 -0.428222
-----------------------------------------------------------------------------------
total drift: 0.038575 0.036933 -0.050517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.5366213329 eV
energy without entropy= -1804.4966605014 energy(sigma->0) = -1804.52330106
d Force = 0.6358909E-01[ 0.635E-01, 0.637E-01] d Energy = 0.6357315E-01 0.159E-04
d Force =-0.9092495E-02[-0.927E-02,-0.891E-02] d Ewald =-0.9092192E-02-0.303E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.54E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 192 -------------------------------------------
--------------------------------------------
Iteration 192( 1) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 192( 2) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 192( 3) number of electron 1312.0000259 magnetization
--------------------------------------------
Iteration 192( 4) number of electron 1312.0000259 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -534.3567845 -508.5623790 -545.2305910 -5.3632714 -4.5384596 36.5945967
in kB -174.2589714 -165.8471636 -177.8050260 -1.7490152 -1.4800361 11.9338557
external PRESSURE = -172.6370536 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.09 kB
total pressure = -168.55 kB
Total+kin. -170.115 -161.430 -174.105 -2.266 -1.089 12.072
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12530 1.33627 16.78618 0.165195 -0.598652 0.017842
4.13448 1.63276 6.54965 -2.067956 -0.836625 -1.332508
1.37603 3.74556 1.97378 -1.150884 -0.289527 -0.673418
4.15707 4.05822 4.13408 0.954325 0.473121 1.297396
1.77539 1.76832 8.62042 -0.040994 0.934090 0.075601
4.08635 1.03101 14.66415 -0.918062 -0.746547 -1.329804
2.40400 4.12694 10.64612 0.808036 1.000497 -1.684429
4.57414 3.98537 13.02985 0.315556 -0.050776 -0.397157
1.39725 5.47900 16.38965 -1.168095 1.064104 0.655085
4.99761 5.44342 6.84112 -2.552835 1.541436 -1.106203
0.97814 10.59950 2.66102 -0.640050 -0.116549 2.283630
3.99601 10.73508 3.83889 -1.187372 1.004144 -1.821710
2.63286 6.35066 8.69398 0.752784 -2.461276 -0.125800
3.99959 6.59832 15.27450 -0.777711 0.278316 0.481465
1.39525 9.61701 12.04239 1.223590 -0.638981 1.762855
4.21362 9.19128 13.34204 -0.240400 0.343324 -0.701612
1.24070 13.26279 0.27279 -0.183537 1.183690 -0.989324
4.01167 13.25803 5.88098 -1.393794 -0.486004 -0.200064
1.52418 15.85438 2.12392 -0.294823 0.214991 -0.089256
4.09813 16.17247 4.30012 -0.297028 0.073573 -0.398131
1.48982 12.63323 7.77218 -0.655428 -0.260780 -3.198720
3.63500 12.44882 15.00145 -1.603233 -0.873784 -1.428779
1.20689 16.34058 10.87245 -2.805703 2.511253 2.540255
3.83110 15.29919 12.83563 -0.639059 -0.136281 0.242050
6.87462 1.21315 16.74804 0.889195 -0.866413 0.178665
8.16582 2.78399 6.40378 1.779396 -4.823833 -1.394139
7.01205 3.81020 2.00232 -0.596728 0.300142 -0.987814
10.05542 4.15640 4.24594 0.604080 -0.108234 -0.386232
6.64626 1.48645 8.77680 0.935950 -1.089372 1.232351
9.64097 1.56210 14.56430 0.067363 0.095321 -0.369005
7.18939 3.98552 11.03500 0.115952 -0.642210 0.461441
9.98017 4.17262 12.52800 0.285525 0.352029 0.196599
6.73072 6.66297 0.02268 0.717302 -0.267179 0.605284
9.77628 6.67704 6.79526 1.722131 2.757322 -0.188199
6.05690 9.64883 1.45830 -2.145604 -1.525913 0.335022
10.02088 9.58410 5.21144 1.042029 -0.454230 0.490601
7.09503 6.38615 8.93084 -1.820543 1.477548 1.281560
8.98614 7.03002 14.35821 2.050745 -0.065933 0.732382
6.78139 9.00661 11.19219 2.119921 0.133075 0.635674
9.74188 9.99811 12.45250 0.119296 -0.284321 -0.541175
8.04880 13.04861 15.67077 2.409232 1.029326 -0.831480
10.01596 12.21700 6.76996 0.424213 -0.238207 2.760185
6.37695 16.55783 2.34523 -1.521895 0.400137 -1.318152
7.28177 1.58712 4.11741 -1.945988 -0.086461 0.025649
7.09374 13.61011 7.76625 0.349171 -1.800902 1.817761
10.46658 13.17395 13.93645 0.096482 -0.234329 0.281902
6.58031 15.69694 10.38886 0.734607 -0.899652 -0.454353
9.59223 15.91853 12.30791 0.440921 -0.343844 0.018515
12.48508 1.94927 16.78017 0.843640 1.001910 -1.360890
16.02702 1.43697 6.61570 0.291563 -0.100920 0.299257
12.97074 4.36871 2.17036 -0.664578 -0.465854 -1.620177
15.86326 3.83934 4.27467 1.274600 -0.265076 0.299164
13.44008 1.47035 8.94866 1.358014 0.178315 2.354153
15.24560 1.38128 14.75846 -0.708395 -0.519077 0.058439
12.79661 4.42631 10.67383 -0.664529 0.423009 -0.274349
14.98539 4.45642 13.25821 -2.336918 0.693556 0.238735
13.59280 7.26292 1.11684 0.638962 -0.899156 1.186135
15.95770 6.65221 5.90898 4.191731 0.589988 0.219715
12.95701 8.58097 4.06174 0.053687 4.068341 -2.360948
15.87736 9.80031 4.92923 0.573422 -0.308012 -0.984866
12.46603 7.05711 8.59698 -3.963601 2.334705 2.471113
15.51257 6.68355 15.65103 -0.397682 -0.346178 0.211455
12.18819 9.87609 10.26893 -2.322300 0.315924 -2.880833
16.31623 9.70853 14.26889 2.178332 -1.305292 2.280777
13.00985 13.74155 15.99027 1.284341 0.152257 -1.197350
15.55965 12.86879 6.47576 0.211008 0.652102 -0.037859
14.10294 14.92432 1.84002 0.224068 0.850081 -0.591198
16.05344 15.63972 4.31862 0.024850 -0.274969 -1.122657
12.71103 12.95880 8.67530 -0.665029 0.017841 0.367407
15.95893 12.85764 15.13139 0.271446 -0.365681 0.265860
12.74404 15.72326 10.85381 0.368692 0.543383 0.261069
15.55674 15.38946 12.82225 0.336590 -0.048844 -1.028917
0.33811 16.97299 1.02688 3.881966 0.423466 -0.164943
3.19753 3.00319 5.51286 3.769823 -1.139379 -0.586579
2.25771 2.50781 0.79426 -4.024358 -0.408887 0.839005
4.97334 5.57320 4.98664 -1.478830 -2.654641 1.921385
5.55897 2.98750 3.19761 -1.198895 6.974440 -0.471957
2.81839 0.57820 7.54330 0.212898 4.135327 0.326958
0.40411 2.59368 7.47930 0.053568 -3.872207 0.545116
0.91654 1.09995 10.22057 2.070072 -2.458819 -2.759606
3.98569 2.09299 12.98044 1.310005 1.950052 3.148496
3.04140 3.05399 9.23780 -3.831733 -0.945820 1.380700
4.06651 4.69411 14.77821 3.037882 3.313060 -3.326548
6.49164 4.10824 12.84308 -2.857517 -0.741433 -3.223383
3.80320 4.98170 11.62945 -0.727690 -3.936650 1.396415
2.19106 0.49634 15.28546 1.363964 2.506923 1.926517
16.54435 2.37181 15.98864 0.190468 -3.995921 -0.820188
0.42517 4.96792 0.90957 3.861104 -1.197348 -0.682437
4.81777 12.47334 4.30673 -3.001990 -1.136044 2.263064
4.24592 10.17582 1.99242 3.657127 0.761278 2.686280
2.09265 10.81488 4.20585 1.896051 -0.922474 -3.801625
3.25043 5.11142 7.45226 2.541672 3.268789 0.840239
1.46532 5.48728 9.85805 3.712977 -1.071816 -0.725244
3.10310 7.78149 14.06537 4.668645 0.008951 1.171993
4.72256 10.71550 14.65771 -3.497844 -0.016323 -2.339578
5.83498 8.27141 12.69222 -3.200946 4.608896 -1.862517
3.28438 9.89022 11.90789 -1.502223 -2.145122 3.582516
2.90930 6.54826 16.79660 -0.183201 -1.645638 -3.779373
0.31371 6.41644 15.16801 -1.786665 -0.526310 4.487831
3.34114 15.06047 5.60859 3.097175 -1.120085 -2.332925
2.45069 14.64567 0.89921 -3.935718 -0.161028 1.278556
5.13653 0.54295 5.29150 -4.356542 -0.973829 1.287850
5.28085 15.28262 3.14901 -0.471644 3.807594 1.079288
2.75554 0.01049 3.15053 0.351362 -3.834184 0.310549
2.35965 12.28402 6.13424 2.014687 2.976741 2.727074
16.83952 13.64460 7.62841 1.016511 -3.299418 -1.864199
3.09613 13.45243 13.37613 2.173761 1.437474 1.650015
4.92255 16.28485 14.17333 -3.769247 1.288996 -1.776369
4.86303 14.87276 11.14564 0.959824 2.188715 1.760993
2.21416 16.42180 12.53704 1.374521 -2.311634 -2.508244
2.05809 11.95421 16.04329 2.199332 3.622629 0.396352
16.70765 14.03626 16.42627 1.587182 -3.910105 -1.233457
6.17297 16.63534 0.51857 1.158610 3.139785 1.990287
9.56086 2.59794 5.26744 -0.708896 2.913377 4.111424
7.90247 2.31449 1.09060 -5.059604 0.411462 -4.151600
10.90806 5.49836 5.57544 -3.867939 -1.015217 0.432272
11.54367 3.33446 3.09574 0.800457 3.585941 0.248124
8.43456 4.95495 3.12491 0.269037 0.119197 0.303171
8.18512 1.43824 7.69761 -3.175515 2.406020 0.036411
5.29616 2.53888 7.91070 -1.891414 -9.944252 2.845979
5.98607 16.77202 8.90815 2.366563 1.275375 2.542079
8.83043 2.87142 13.43057 4.041715 -0.037049 0.446135
7.17884 2.09425 10.55982 -1.176918 2.848559 -2.620393
10.41299 5.75119 13.71900 -2.967309 -0.765896 -1.089077
11.67316 3.31999 11.87487 -1.221700 3.759010 -0.888951
8.97290 4.70435 11.01711 -2.114993 -2.572586 2.884596
8.15815 0.52445 15.38296 0.560165 3.895914 0.862298
6.13773 4.84023 0.50667 2.489210 2.215141 1.328868
8.95406 7.96211 5.66932 3.787988 0.311851 1.406420
6.46286 7.75906 1.65064 -0.226739 1.180467 -3.371957
10.80141 10.47353 6.66914 -2.644784 1.638738 -2.130197
11.26590 9.37676 3.68675 1.123270 -1.106217 3.885328
8.47533 5.58987 7.82202 1.325766 13.417291 6.857523
5.79157 7.00360 7.72220 1.640612 -3.566061 0.080238
6.13971 4.99978 9.87340 4.268313 -0.050292 1.176278
9.69385 8.94792 14.21229 -0.931655 -1.393462 -2.568509
7.89336 7.70072 10.21495 -3.529421 -0.224209 -0.699891
10.89308 11.70110 12.64830 -2.823071 -0.291497 2.326326
10.59779 9.01041 11.05146 0.984621 3.896300 1.723636
7.91811 10.46051 11.85721 1.488239 -3.937818 -0.071105
8.63082 6.65414 16.33601 -2.958602 0.838475 -1.847026
5.69560 7.35633 15.60557 -2.104199 -3.055581 2.267183
6.71653 2.66782 5.43035 4.167603 -2.656439 -1.834361
5.96166 1.14492 3.00556 2.959901 -6.030427 -0.657892
8.22113 12.01819 7.51617 1.084848 3.289022 -0.739174
5.12375 13.11539 7.61123 1.589531 0.579033 -2.604435
9.08687 14.33662 13.26503 4.295608 1.364147 -1.157797
7.57136 14.23207 9.61707 -3.140152 1.697603 -1.732872
10.64460 0.24109 13.45853 -4.034030 0.171206 0.020445
10.75703 15.37017 10.80206 1.576285 1.736134 3.051720
7.79933 16.72984 11.66676 0.773476 -3.530609 -1.271556
9.76634 12.43518 15.46428 -1.984899 2.096011 -2.984070
14.92057 2.59126 5.48762 3.773967 0.320213 -0.252510
13.57397 3.43490 0.49379 -3.127008 -0.772073 1.859506
16.95170 5.10678 5.28695 -3.634747 0.004129 -0.966280
0.11405 2.79276 3.14572 -0.226083 3.907673 -0.079138
14.55247 4.95354 3.27642 -0.701460 -3.979038 -0.996320
14.96973 0.53998 8.06369 -0.793926 3.739741 -1.404547
13.04168 0.65987 10.66118 0.515892 -2.357209 -2.961661
14.62380 2.52485 13.27515 2.046358 1.687153 2.902881
13.77049 3.39047 9.23060 -2.128301 -1.827046 2.392275
14.33267 5.37063 14.80969 3.257226 0.850610 -1.186642
14.17377 5.35365 11.70569 -1.149157 -4.244895 1.362905
13.59193 0.74806 15.68645 1.472222 3.867755 0.027071
10.82781 2.62426 15.86512 0.700345 -3.202509 -1.188077
12.24281 6.00490 1.66644 4.160801 -0.900305 0.479430
16.88176 8.33859 5.74031 -3.994087 0.365780 -1.703571
14.01980 8.52740 2.48457 -3.196017 -2.561657 0.575213
16.58005 11.57808 5.45155 -3.682131 -1.019457 1.463093
16.25498 9.74269 3.09571 2.543394 1.861152 3.251022
13.96025 9.60210 5.33413 1.520117 -1.414074 -3.219758
10.73023 7.61476 8.16431 -0.457069 -3.524740 -3.669416
11.62564 5.77053 9.82052 3.123697 -2.652688 -0.000234
15.02831 8.54211 15.24410 4.063400 -1.136534 -1.509773
12.60505 9.01884 8.58947 -0.820546 0.843119 3.137886
16.92179 11.20026 15.34061 -3.807984 0.306763 -2.415125
0.84643 8.80274 13.65258 -2.196122 3.262357 -1.337847
15.20551 6.41762 0.51454 -2.676563 2.493770 -2.206310
14.84039 14.33838 5.32055 3.532897 -0.562743 0.603634
13.96482 15.19992 16.92946 -1.470742 -2.704276 1.221953
16.95399 0.05662 5.49098 -3.498051 0.025132 0.086250
0.48570 14.74638 3.40840 -0.404968 4.067355 -0.516117
15.00277 16.35189 2.83669 0.294078 -3.420477 1.021969
14.04193 11.93863 7.52491 0.562747 3.642096 0.102411
11.17290 13.54645 7.61917 0.713462 -3.936636 0.266547
11.95910 11.85830 10.15412 2.109578 -1.224388 -3.114956
16.20282 13.58314 13.33231 -1.793116 2.189511 2.805505
13.62832 14.61550 9.41971 -3.520135 -1.052810 1.205941
16.26676 16.78805 14.08070 -3.376882 0.448644 -0.969377
16.34714 15.65383 11.05661 1.867139 0.655700 3.604345
13.54062 15.32553 12.63523 2.468204 0.916607 -3.192643
14.17095 12.39247 15.48280 1.831757 3.632317 -0.034437
12.02799 14.28327 14.40068 -1.303780 -3.084547 1.980299
2.78362 4.86505 2.92360 -0.300132 -2.562962 0.268457
0.65773 12.32978 1.86326 0.555558 0.509713 -0.318138
5.25670 2.11457 15.97993 0.137134 -2.232570 -0.073773
6.02143 3.96621 7.16759 -3.315200 4.727586 -0.284545
0.61519 11.31240 11.92884 4.413250 0.201139 -1.074299
4.66937 13.55896 16.05927 0.139675 0.163982 0.296453
2.13460 15.34383 9.62398 -1.238087 5.104881 1.194245
8.75117 10.79150 4.58257 0.954666 -3.846512 0.501316
8.65572 2.41048 3.14253 -0.526229 -3.087249 -0.194596
7.56322 14.92864 6.49832 1.599560 -2.220106 0.361036
11.91444 0.96179 1.27386 1.703046 -0.152662 -0.547579
12.54770 6.83084 4.65654 -7.476709 4.645471 -2.515864
13.56369 7.36623 10.09857 0.276502 -1.316223 -0.622595
13.63727 9.58052 11.42898 -3.832132 1.421159 0.835316
2.01834 3.93349 15.48910 -0.777055 1.284485 0.271934
0.80509 8.56655 10.61047 0.945295 -0.311344 0.984521
8.30662 4.36506 7.22004 3.317786 -2.144565 -0.909729
6.30921 10.13282 16.65608 -2.848963 -3.086998 -1.202256
8.18209 16.18408 2.73081 -0.216420 -1.296754 -3.380625
7.96822 16.99312 4.91220 -1.385685 2.262108 1.567510
4.06228 7.05264 9.70137 -2.067032 0.024950 -0.273216
1.31050 3.17009 11.79808 2.174557 -1.229655 -0.471595
7.41743 6.79943 13.35047 1.835674 0.846245 1.384092
4.87146 9.23923 5.07752 -1.628035 -0.107185 1.142282
2.03369 9.36829 1.27789 -1.714411 -1.546224 0.426587
15.50658 6.31059 7.96877 0.130553 -0.426861 0.594874
1.59227 7.89364 7.66958 -0.875433 -1.233310 -0.290968
1.01704 10.76780 8.69431 -0.336813 0.804505 -0.584130
2.84892 13.68617 9.02960 3.050852 -6.516613 -2.816462
7.43334 10.75508 2.64638 -1.784248 -1.097369 -2.736604
7.04546 11.97130 0.18921 2.260726 4.837763 1.813250
9.76930 12.84120 4.73697 4.299075 5.813184 0.743140
8.09407 15.12960 16.16783 1.374385 -0.959923 0.565728
15.14071 13.10798 2.18486 0.880255 0.771775 -1.205183
5.32621 9.80739 9.85304 -0.183933 1.041080 0.583646
7.01333 12.78981 13.82148 -0.757682 -2.228353 -0.216335
12.11708 14.73223 2.60660 -0.564930 2.225585 0.752921
11.72553 1.30834 7.69545 0.735586 0.121859 -1.253602
0.09974 4.74848 13.15941 -3.028806 1.558789 1.619017
14.18279 6.67632 4.84396 12.295007 -0.876637 1.367303
15.30409 10.50493 12.58231 -0.398737 0.905087 4.767543
12.78666 8.35432 16.47430 0.915819 0.649813 0.009360
11.62678 12.90021 0.35434 0.232010 0.103583 0.506517
3.26080 5.44612 2.14974 0.629593 0.137889 -0.657695
1.71448 12.45202 2.10588 1.462417 -0.658036 -0.271762
4.61902 2.40108 16.84489 0.126606 -0.227685 -0.246134
2.21714 5.58494 3.49595 -0.469238 0.254375 0.696362
0.29065 11.64246 1.10254 0.286710 -1.068722 -1.199198
5.56854 3.01313 15.45907 0.159517 0.314422 -0.236707
6.09203 8.98347 4.65053 0.737953 0.244626 -0.734717
2.26213 10.11137 0.18657 -0.253232 0.792143 -0.046332
15.02247 7.48307 8.52522 0.652527 -0.214466 -1.034794
2.44443 8.88092 7.40929 0.883483 -0.093584 0.059843
2.04398 10.48156 9.57116 -0.033581 1.018553 -0.779720
3.99396 12.95276 9.12262 0.588479 -1.368590 -0.682180
6.92249 12.01577 2.87061 -0.329509 -0.634878 0.001126
7.27889 12.55540 1.33611 1.158070 2.628095 0.586441
8.51396 13.23262 4.53337 -0.361208 -0.023230 0.334816
6.97791 15.68086 15.68292 -0.358702 -0.750092 -0.423806
14.44602 12.31314 2.94623 -1.413732 -0.271327 0.839032
5.89163 10.04269 8.65174 0.827828 -0.153637 0.130224
6.85942 13.92218 13.15098 0.287375 0.872654 0.309321
11.95122 13.48895 3.04598 0.631503 -0.486156 -0.019903
10.65092 1.01802 8.42821 -0.012229 -0.126493 0.908705
0.31844 5.84900 12.42907 -0.539231 0.373962 -0.217307
13.56048 5.51223 5.13783 3.523877 -1.984256 1.775680
16.00874 10.26309 11.51725 0.798628 -0.701543 -0.343144
11.50522 8.08870 16.35478 -1.124348 -0.730410 0.567303
11.74770 11.56601 0.26801 0.370977 -0.296813 -0.739275
6.95485 4.05967 6.71274 -1.576584 0.442309 -0.760579
6.03003 3.81074 8.24568 0.946160 2.120426 0.635303
5.55174 3.12249 6.63848 -0.075464 2.050722 -2.176802
0.00496 11.47357 12.73768 -0.709836 1.119699 1.708714
1.39896 12.07315 11.96663 0.441006 0.256608 -0.121433
0.07213 11.43244 11.02106 -0.318913 0.420408 -0.914487
5.74246 13.51865 15.74980 -1.188511 0.296007 0.069396
4.29424 14.60534 16.04280 0.014395 -0.440101 -0.175233
4.61218 13.20342 0.10193 -0.074595 0.093067 -0.118695
1.47408 14.60316 9.19258 -2.369588 1.200633 0.495563
2.52284 16.02241 8.84099 -0.091868 0.070717 0.156804
2.98620 14.91717 10.17489 -0.080272 1.784195 1.658675
7.85393 10.28029 4.29065 -0.307300 -1.226072 1.142908
8.47570 11.45817 5.33307 -1.297628 -0.132800 1.542661
9.16843 11.39324 3.75399 -0.407771 -1.697662 -0.049661
9.56780 2.38446 3.75503 -0.091389 -0.884999 -0.970006
8.81898 1.83990 2.21205 0.677940 0.187855 0.756319
8.44115 3.46707 3.01082 0.604570 0.035426 -0.139933
6.93064 15.50197 7.13266 -1.494441 0.685894 1.475787
7.35060 14.06100 5.84791 -0.446425 -0.472019 0.157497
6.95455 15.45551 5.73748 -0.181299 0.192490 -0.254675
12.62709 1.13023 2.11751 -0.423809 -0.084426 -0.452837
10.94201 1.30963 1.51064 -1.146305 0.366721 0.455428
11.90038 16.89723 1.02036 -0.107282 -0.107928 -0.113087
13.02098 6.06868 3.96498 -3.488268 0.086344 -1.723621
12.88383 6.76844 5.72220 -3.153514 0.603731 1.102958
11.45462 6.68891 4.68193 -0.793745 -0.527320 0.106402
14.07782 8.27350 9.96293 0.946901 0.580599 -0.676237
12.91447 7.42838 10.97255 -0.422018 -0.416473 -0.400400
14.23885 6.55471 10.21680 0.779869 -0.831269 0.332934
13.39989 10.09756 12.41139 -0.920724 -0.585136 -1.485184
13.81801 8.56865 11.63240 0.253154 -0.780377 0.984499
14.50427 9.99527 10.99344 -0.142850 0.346182 -1.790118
2.24499 4.21866 14.45766 -0.460522 -0.298672 0.344698
2.88954 3.59008 16.01910 0.238082 -0.122238 0.065905
1.26169 3.17871 15.50878 -0.968846 -0.268539 -0.177694
1.36782 7.62607 10.53245 -0.379363 -0.090553 0.343157
16.73763 8.35375 10.68460 -0.215138 -0.137360 0.028564
1.01852 9.06946 9.65967 -0.421818 -0.654477 0.495546
7.85568 5.12886 6.48254 -0.074376 -1.804524 -2.806944
7.69569 4.23802 8.15149 0.040450 -2.421320 0.565944
9.45645 4.53745 7.38674 1.010790 -2.939948 -1.408626
5.64208 11.03435 16.39832 0.227381 -2.454899 -0.332386
7.35604 10.33855 16.43691 0.166950 -1.593832 -0.611602
5.95257 9.30099 16.06089 -0.215655 -0.589181 -0.487832
8.72861 15.97404 1.80671 -0.088481 -0.270750 -0.428440
8.67740 0.00776 3.20078 0.317550 0.042360 -0.772074
8.22921 15.31287 3.36859 0.468167 -0.498517 -0.158334
9.01610 16.91698 4.71056 0.733784 -0.314412 0.579713
7.40819 16.14741 4.49765 0.145209 0.601421 0.678143
7.81336 0.05675 5.97344 0.079961 0.236928 0.591401
4.82759 6.32191 9.81936 0.216052 -0.577789 0.437861
4.45767 7.88620 9.12595 -0.317160 -0.051291 0.208573
3.67060 7.34412 10.68427 0.120872 0.190645 -0.044350
1.42455 2.08920 11.67248 0.340337 0.170115 -0.197131
1.62351 3.35589 12.84526 0.106488 -0.324050 -0.770246
0.28349 3.45053 11.61757 0.045877 -0.544551 -0.576261
6.56624 6.90101 14.04782 0.680635 0.031770 -0.620569
7.45441 7.52222 12.51635 0.701852 -0.633594 0.714409
7.42326 5.85696 12.89787 0.139839 -1.617944 -0.429311
-----------------------------------------------------------------------------------
total drift: 0.036458 0.038827 -0.053055
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.6004738848 eV
energy without entropy= -1804.5617577238 energy(sigma->0) = -1804.58756850
d Force = 0.6385485E-01[ 0.638E-01, 0.639E-01] d Energy = 0.6385255E-01 0.229E-05
d Force =-0.9065556E-02[-0.925E-02,-0.889E-02] d Ewald =-0.9065578E-02 0.217E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.54E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 193 -------------------------------------------
--------------------------------------------
Iteration 193( 1) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 193( 2) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 193( 3) number of electron 1312.0000258 magnetization
--------------------------------------------
Iteration 193( 4) number of electron 1312.0000258 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -534.4141149 -508.6346688 -545.2979213 -5.3680160 -4.5490450 36.5885824
in kB -174.2776674 -165.8707380 -177.8269830 -1.7505625 -1.4834880 11.9318944
external PRESSURE = -172.6584628 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.10 kB
total pressure = -168.56 kB
Total+kin. -170.120 -161.435 -174.117 -2.271 -1.091 12.072
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12531 1.33620 16.78619 0.164530 -0.598485 0.018097
4.13444 1.63275 6.54966 -2.065283 -0.835083 -1.330377
1.37598 3.74553 1.97378 -1.150262 -0.289678 -0.672491
4.15705 4.05823 4.13405 0.956235 0.472458 1.297595
1.77539 1.76833 8.62047 -0.041402 0.934227 0.075154
4.08630 1.03100 14.66416 -0.917491 -0.746395 -1.329866
2.40401 4.12690 10.64611 0.809096 1.001823 -1.685698
4.57408 3.98538 13.02980 0.316055 -0.050205 -0.396916
1.39726 5.47900 16.38969 -1.167795 1.063968 0.653606
4.99763 5.44339 6.84108 -2.554315 1.544103 -1.106152
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12.62728 1.13020 2.11752 -0.426045 -0.084717 -0.455041
10.94213 1.30983 1.51044 -1.148252 0.367129 0.456605
11.90038 16.89720 1.02030 -0.107442 -0.106499 -0.112542
13.02055 6.06845 3.96460 -3.484685 0.089506 -1.714620
12.88323 6.76876 5.72251 -3.147733 0.600035 1.097059
11.45432 6.68884 4.68210 -0.794953 -0.527493 0.108196
14.07779 8.27332 9.96293 0.949570 0.585890 -0.676384
12.91428 7.42835 10.97248 -0.420892 -0.415468 -0.400573
14.23870 6.55463 10.21696 0.781462 -0.832800 0.332641
13.39954 10.09759 12.41141 -0.917871 -0.585854 -1.488293
13.81829 8.56888 11.63265 0.253025 -0.786435 0.984202
14.50401 9.99527 10.99330 -0.137999 0.349409 -1.790236
2.24485 4.21880 14.45764 -0.459362 -0.298733 0.343797
2.88943 3.59018 16.01919 0.239923 -0.123092 0.065724
1.26168 3.17874 15.50871 -0.969439 -0.269396 -0.177663
1.36789 7.62611 10.53210 -0.380363 -0.089657 0.345229
16.73757 8.35360 10.68449 -0.213908 -0.137015 0.028670
1.01856 9.06929 9.65967 -0.422021 -0.651900 0.494643
7.85540 5.12860 6.48184 -0.066952 -1.806173 -2.794626
7.69552 4.23719 8.15157 0.048346 -2.412539 0.559253
9.45717 4.53703 7.38635 0.995964 -2.934072 -1.406921
5.64167 11.03410 16.39802 0.233073 -2.455957 -0.329916
7.35605 10.33832 16.43663 0.164750 -1.592377 -0.610837
5.95242 9.30075 16.06112 -0.215089 -0.588351 -0.487111
8.72868 15.97408 1.80668 -0.089554 -0.270926 -0.427695
8.67763 0.00765 3.20056 0.318174 0.045548 -0.768372
8.22921 15.31290 3.36848 0.468232 -0.498931 -0.157596
9.01607 16.91689 4.71085 0.734906 -0.315092 0.577945
7.40803 16.14746 4.49768 0.145770 0.600841 0.677587
7.81324 0.05675 5.97345 0.079332 0.236850 0.593446
4.82758 6.32196 9.81943 0.218221 -0.580196 0.438097
4.45760 7.88599 9.12572 -0.316689 -0.049951 0.209646
3.67052 7.34401 10.68433 0.121663 0.191365 -0.045486
1.42454 2.08918 11.67263 0.340369 0.170911 -0.198640
1.62392 3.35560 12.84521 0.103960 -0.321840 -0.770983
0.28367 3.45061 11.61749 0.044862 -0.544117 -0.575189
6.56633 6.90104 14.04803 0.680035 0.032661 -0.622542
7.45488 7.52185 12.51609 0.699047 -0.632204 0.715540
7.42320 5.85700 12.89795 0.139623 -1.623226 -0.430371
-----------------------------------------------------------------------------------
total drift: 0.040314 0.040926 -0.052767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.6646019404 eV
energy without entropy= -1804.6261743939 energy(sigma->0) = -1804.65179276
d Force = 0.6412006E-01[ 0.641E-01, 0.642E-01] d Energy = 0.6412806E-01-0.799E-05
d Force =-0.9049169E-02[-0.923E-02,-0.887E-02] d Ewald =-0.9049434E-02 0.265E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.55E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 194 -------------------------------------------
--------------------------------------------
Iteration 194( 1) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 194( 2) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 194( 3) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 194( 4) number of electron 1312.0000257 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -534.4947739 -508.7240153 -545.3783440 -5.3662549 -4.5806859 36.5343390
in kB -174.3039711 -165.8998747 -177.8532096 -1.7499882 -1.4938065 11.9142051
external PRESSURE = -172.6856851 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.12 kB
total pressure = -168.57 kB
Total+kin. -170.132 -161.446 -174.133 -2.274 -1.099 12.056
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12533 1.33614 16.78621 0.164590 -0.598170 0.017734
4.13440 1.63274 6.54967 -2.062416 -0.834018 -1.328269
1.37594 3.74550 1.97378 -1.149895 -0.290299 -0.672310
4.15703 4.05824 4.13402 0.957527 0.472231 1.298464
1.77539 1.76834 8.62052 -0.042363 0.934137 0.074751
4.08625 1.03099 14.66417 -0.916997 -0.746375 -1.329705
2.40401 4.12686 10.64610 0.810377 1.003708 -1.687324
4.57401 3.98540 13.02975 0.316654 -0.049990 -0.396415
1.39727 5.47899 16.38974 -1.167707 1.063446 0.651801
4.99764 5.44337 6.84104 -2.555572 1.546670 -1.106047
0.97811 10.59954 2.66103 -0.640031 -0.114076 2.284388
3.99605 10.73512 3.83890 -1.189820 1.003819 -1.823256
2.63291 6.35075 8.69400 0.752406 -2.464188 -0.124953
3.99961 6.59837 15.27449 -0.777433 0.276397 0.479566
1.39515 9.61695 12.04232 1.226152 -0.638043 1.764125
4.21364 9.19121 13.34210 -0.240689 0.344163 -0.704594
1.24064 13.26278 0.27275 -0.184334 1.183378 -0.987837
4.01173 13.25800 5.88093 -1.394813 -0.486079 -0.199808
1.52411 15.85438 2.12386 -0.294358 0.212247 -0.088235
4.09797 16.17242 4.30010 -0.297035 0.074152 -0.399007
1.48987 12.63322 7.77207 -0.657850 -0.259000 -3.196488
3.63509 12.44888 15.00144 -1.606096 -0.876140 -1.429924
1.20693 16.34059 10.87246 -2.808110 2.513298 2.541454
3.83098 15.29930 12.83569 -0.638254 -0.137684 0.241805
6.87452 1.21317 16.74807 0.890555 -0.866468 0.178283
8.16583 2.78392 6.40369 1.781780 -4.821233 -1.388533
7.01205 3.81014 2.00227 -0.593382 0.299390 -0.986207
10.05534 4.15640 4.24590 0.605516 -0.107911 -0.383956
6.64617 1.48642 8.77690 0.934782 -1.084471 1.227598
9.64090 1.56217 14.56429 0.066520 0.094516 -0.368945
7.18937 3.98553 11.03503 0.115681 -0.643122 0.461383
9.98024 4.17261 12.52798 0.285386 0.353057 0.196712
6.73073 6.66298 0.02269 0.718746 -0.266403 0.605428
9.77628 6.67714 6.79525 1.716280 2.751084 -0.186339
6.05685 9.64879 1.45837 -2.143908 -1.524984 0.333015
10.02084 9.58409 5.21155 1.045594 -0.455902 0.488267
7.09503 6.38617 8.93098 -1.818005 1.473158 1.276525
8.98606 7.02999 14.35827 2.051164 -0.066638 0.733971
6.78141 9.00658 11.19216 2.117234 0.133786 0.637394
9.74193 9.99803 12.45240 0.117927 -0.284598 -0.539526
8.04882 13.04860 15.67086 2.410185 1.030194 -0.833393
10.01596 12.21704 6.77017 0.423240 -0.238571 2.755508
6.37690 16.55783 2.34523 -1.519669 0.400318 -1.318359
7.28179 1.58716 4.11743 -1.943951 -0.090477 0.024882
7.09369 13.60997 7.76628 0.349024 -1.799436 1.817075
10.46664 13.17403 13.93634 0.095923 -0.234590 0.284312
6.58038 15.69702 10.38885 0.734856 -0.899968 -0.452267
9.59218 15.91846 12.30795 0.441934 -0.343819 0.018102
12.48508 1.94928 16.78011 0.844280 1.001392 -1.360172
16.02709 1.43693 6.61566 0.290372 -0.103188 0.300205
12.97068 4.36867 2.17030 -0.665300 -0.464055 -1.619256
15.86325 3.83933 4.27471 1.274672 -0.264387 0.301954
13.44013 1.47031 8.94860 1.354993 0.177698 2.351063
15.24559 1.38126 14.75838 -0.708613 -0.517949 0.058019
12.79660 4.42640 10.67382 -0.664881 0.420720 -0.276864
14.98535 4.45638 13.25822 -2.336261 0.693703 0.239463
13.59292 7.26296 1.11689 0.636532 -0.897365 1.184709
15.95778 6.65232 5.90903 4.184413 0.585702 0.210729
12.95704 8.58106 4.06186 0.055350 4.055670 -2.357701
15.87746 9.80022 4.92926 0.571009 -0.307074 -0.986746
12.46588 7.05720 8.59696 -3.959762 2.333089 2.471220
15.51261 6.68356 15.65096 -0.399338 -0.344562 0.213068
12.18817 9.87611 10.26888 -2.322237 0.313914 -2.880657
16.31633 9.70850 14.26885 2.177489 -1.305015 2.281750
13.00987 13.74152 15.99022 1.284124 0.152427 -1.193772
15.55967 12.86874 6.47574 0.211475 0.654658 -0.039073
14.10301 14.92430 1.83996 0.221938 0.849198 -0.589156
16.05348 15.63970 4.31871 0.023446 -0.275228 -1.124374
12.71095 12.95882 8.67538 -0.662432 0.018739 0.366071
15.95886 12.85761 15.13137 0.273030 -0.365572 0.268498
12.74409 15.72324 10.85380 0.368391 0.545733 0.260847
15.55675 15.38947 12.82227 0.336547 -0.048654 -1.029825
0.33815 16.97300 1.02695 3.882062 0.424351 -0.166165
3.19765 3.00328 5.51292 3.768865 -1.139761 -0.587127
2.25754 2.50778 0.79416 -4.023502 -0.408947 0.839330
4.97331 5.57300 4.98668 -1.479810 -2.653250 1.918360
5.55883 2.98768 3.19769 -1.198845 6.968868 -0.471374
2.81842 0.57826 7.54328 0.214045 4.135902 0.325891
0.40412 2.59351 7.47944 0.054593 -3.870838 0.544575
0.91648 1.09987 10.22053 2.071070 -2.458485 -2.758164
3.98571 2.09300 12.98051 1.309201 1.950156 3.148367
3.04135 3.05395 9.23786 -3.831284 -0.945711 1.379906
4.06654 4.69436 14.77817 3.036170 3.312111 -3.325402
6.49152 4.10823 12.84301 -2.856958 -0.741432 -3.223258
3.80309 4.98168 11.62954 -0.726900 -3.936961 1.396041
2.19112 0.49632 15.28542 1.364097 2.507026 1.926644
16.54451 2.37175 15.98855 0.189931 -3.996336 -0.819402
0.42529 4.96792 0.90959 3.860151 -1.197469 -0.680917
4.81771 12.47342 4.30685 -3.001262 -1.135681 2.263585
4.24587 10.17593 1.99255 3.657307 0.761015 2.686727
2.09270 10.81489 4.20575 1.896970 -0.922578 -3.799444
3.25042 5.11152 7.45225 2.542297 3.268123 0.839374
1.46539 5.48730 9.85809 3.712333 -1.072455 -0.725304
3.10323 7.78154 14.06535 4.668558 0.008891 1.172634
4.72256 10.71562 14.65777 -3.497971 -0.015420 -2.339526
5.83485 8.27163 12.69205 -3.196148 4.604750 -1.860396
3.28437 9.89024 11.90792 -1.502500 -2.146075 3.582730
2.90927 6.54813 16.79644 -0.183208 -1.644820 -3.777207
0.31372 6.41643 15.16822 -1.786443 -0.526532 4.486374
3.34125 15.06057 5.60854 3.097033 -1.119836 -2.333525
2.45071 14.64551 0.89924 -3.935907 -0.158606 1.278180
5.13640 0.54310 5.29150 -4.356844 -0.973254 1.288269
5.28089 15.28272 3.14893 -0.471130 3.806817 1.079199
2.75560 0.01032 3.15036 0.351310 -3.832807 0.311578
2.35960 12.28409 6.13431 2.015553 2.976200 2.725945
16.83949 13.64448 7.62839 1.015501 -3.299305 -1.864791
3.09613 13.45251 13.37615 2.173934 1.439051 1.648987
4.92254 16.28500 14.17322 -3.770579 1.288542 -1.776062
4.86310 14.87279 11.14578 0.959740 2.189407 1.760698
2.21416 16.42173 12.53692 1.375086 -2.311230 -2.506669
2.05816 11.95423 16.04335 2.199069 3.622189 0.395798
16.70776 14.03615 16.42626 1.586042 -3.909381 -1.234708
6.17301 16.63548 0.51849 1.158330 3.139184 1.990838
9.56075 2.59796 5.26765 -0.708490 2.913306 4.104321
7.90239 2.31454 1.09042 -5.058745 0.411790 -4.148816
10.90798 5.49834 5.57533 -3.870541 -1.019340 0.435263
11.54366 3.33450 3.09572 0.799517 3.585177 0.247734
8.43459 4.95495 3.12499 0.269527 0.117396 0.304067
8.18512 1.43836 7.69776 -3.176133 2.405382 0.034986
5.29617 2.53862 7.91078 -1.883988 -9.936813 2.838823
5.98616 16.77228 8.90811 2.366168 1.272613 2.543545
8.83043 2.87147 13.43067 4.041998 -0.037699 0.446300
7.17879 2.09430 10.55980 -1.177683 2.848209 -2.620822
10.41297 5.75122 13.71898 -2.966454 -0.766891 -1.089529
11.67320 3.32007 11.87486 -1.222186 3.759123 -0.888026
8.97286 4.70424 11.01709 -2.114978 -2.571762 2.884929
8.15823 0.52457 15.38297 0.560525 3.895223 0.862045
6.13778 4.84021 0.50672 2.488664 2.214218 1.329401
8.95399 7.96203 5.66935 3.788393 0.311657 1.408054
6.46288 7.75913 1.65060 -0.228278 1.179058 -3.370903
10.80137 10.47358 6.66901 -2.643773 1.638146 -2.127253
11.26589 9.37675 3.68666 1.123423 -1.105073 3.887936
8.47518 5.59009 7.82220 1.314333 13.370150 6.835139
5.79155 7.00346 7.72224 1.641488 -3.564527 0.081032
6.13963 4.99981 9.87350 4.269513 -0.049357 1.175460
9.69383 8.94784 14.21236 -0.931676 -1.393176 -2.570112
7.89332 7.70076 10.21498 -3.529001 -0.225098 -0.700669
10.89314 11.70110 12.64835 -2.822885 -0.290882 2.325412
10.59776 9.01050 11.05142 0.984448 3.896096 1.723546
7.91810 10.46040 11.85708 1.488892 -3.937559 -0.071304
8.63087 6.65409 16.33591 -2.958985 0.837882 -1.847471
5.69558 7.35623 15.60552 -2.104768 -3.055040 2.267346
6.71669 2.66782 5.43038 4.164550 -2.656807 -1.836733
5.96182 1.14465 3.00543 2.957808 -6.021541 -0.655711
8.22124 12.01807 7.51606 1.085118 3.288840 -0.737377
5.12372 13.11540 7.61117 1.590360 0.578238 -2.603987
9.08693 14.33681 13.26501 4.294908 1.363721 -1.158284
7.57134 14.23202 9.61723 -3.140055 1.698188 -1.733135
10.64455 0.24113 13.45846 -4.034167 0.171104 0.021047
10.75707 15.37007 10.80228 1.575685 1.735682 3.050950
7.79930 16.72974 11.66674 0.773029 -3.530339 -1.272073
9.76620 12.43529 15.46413 -1.982832 2.095793 -2.983571
14.92075 2.59120 5.48759 3.774049 0.322188 -0.253158
13.57388 3.43478 0.49373 -3.126608 -0.771723 1.859024
16.95165 5.10671 5.28699 -3.631029 0.000337 -0.967097
0.11423 2.79271 3.14587 -0.225883 3.908291 -0.081313
14.55245 4.95333 3.27636 -0.700485 -3.978798 -0.995038
14.96971 0.53993 8.06357 -0.792151 3.740028 -1.403831
13.04165 0.65979 10.66108 0.516295 -2.358346 -2.959176
14.62387 2.52491 13.27539 2.045810 1.685923 2.902226
13.77033 3.39051 9.23048 -2.126460 -1.825110 2.393474
14.33282 5.37062 14.80976 3.256413 0.849980 -1.187477
14.17381 5.35366 11.70568 -1.149352 -4.244914 1.363904
13.59178 0.74829 15.68645 1.472938 3.866794 0.026703
10.82786 2.62418 15.86522 0.700615 -3.202033 -1.188230
12.24283 6.00493 1.66652 4.161137 -0.902690 0.479203
16.88166 8.33848 5.74030 -3.992947 0.366872 -1.703108
14.01967 8.52755 2.48464 -3.193773 -2.562342 0.575349
16.57989 11.57821 5.45155 -3.681438 -1.020771 1.464026
16.25494 9.74273 3.09585 2.543194 1.859405 3.251924
13.96032 9.60196 5.33412 1.519770 -1.411749 -3.218377
10.73015 7.61468 8.16429 -0.457657 -3.523542 -3.669090
11.62570 5.77039 9.82052 3.123252 -2.651191 0.000424
15.02847 8.54213 15.24410 4.063337 -1.137273 -1.510207
12.60504 9.01886 8.58947 -0.820659 0.842596 3.137865
16.92166 11.20030 15.34061 -3.807279 0.306535 -2.416123
0.84645 8.80277 13.65252 -2.196207 3.261985 -1.337670
15.20536 6.41767 0.51441 -2.673749 2.492463 -2.204376
14.84044 14.33831 5.32056 3.533233 -0.563347 0.604171
13.96477 15.19984 16.92970 -1.470071 -2.702818 1.219197
16.95393 0.05665 5.49098 -3.496315 0.025422 0.086438
0.48568 14.74656 3.40847 -0.404086 4.066576 -0.516442
15.00284 16.35170 2.83663 0.294373 -3.419039 1.021808
14.04183 11.93878 7.52495 0.562014 3.640766 0.103322
11.17290 13.54636 7.61912 0.712394 -3.937517 0.267885
11.95929 11.85836 10.15418 2.108633 -1.224638 -3.115309
16.20281 13.58326 13.33243 -1.793924 2.189899 2.803949
13.62815 14.61546 9.41965 -3.519943 -1.053896 1.206810
16.26661 16.78810 14.08055 -3.376932 0.449010 -0.968497
16.34710 15.65399 11.05663 1.867010 0.654802 3.605309
13.54064 15.32566 12.63508 2.468109 0.915303 -3.191829
14.17094 12.39255 15.48283 1.831364 3.632455 -0.035762
12.02791 14.28323 14.40070 -1.303843 -3.084268 1.978561
2.78373 4.86496 2.92365 -0.302850 -2.557643 0.265094
0.65797 12.32983 1.86326 0.557618 0.502231 -0.323545
5.25673 2.11446 15.97994 0.132603 -2.229416 -0.069570
6.02143 3.96659 7.16747 -3.330136 4.713628 -0.277990
0.61539 11.31243 11.92883 4.421463 0.201120 -1.084019
4.66927 13.55893 16.05910 0.143408 0.171207 0.302618
2.13454 15.34404 9.62404 -1.223607 5.092029 1.187745
8.75127 10.79128 4.58268 0.958014 -3.848216 0.491437
8.65578 2.41030 3.14239 -0.522532 -3.085508 -0.193358
7.56327 14.92851 6.49829 1.590718 -2.218338 0.352227
11.91454 0.96181 1.27382 1.710150 -0.155243 -0.547209
12.54731 6.83079 4.65640 -7.471475 4.627882 -2.500333
13.56373 7.36617 10.09867 0.263456 -1.321863 -0.621920
13.63719 9.58048 11.42893 -3.840247 1.429560 0.843493
2.01832 3.93346 15.48896 -0.780115 1.288885 0.274946
0.80500 8.56656 10.61055 0.945027 -0.317348 0.980360
8.30678 4.36499 7.22003 3.323827 -2.118981 -0.900120
6.30922 10.13262 16.65604 -2.853411 -3.078765 -1.200817
8.18209 16.18420 2.73075 -0.216769 -1.302681 -3.385257
7.96820 16.99293 4.91239 -1.389954 2.266966 1.560887
4.06234 7.05255 9.70148 -2.073351 0.028222 -0.274006
1.31072 3.17017 11.79794 2.176397 -1.233277 -0.464378
7.41733 6.79931 13.35054 1.838085 0.856701 1.385204
4.87157 9.23924 5.07742 -1.630485 -0.106731 1.144006
2.03376 9.36822 1.27805 -1.714393 -1.543728 0.423545
15.50653 6.31051 7.96880 0.128063 -0.418294 0.597136
1.59227 7.89364 7.66956 -0.873927 -1.232726 -0.290901
1.01698 10.76777 8.69425 -0.329183 0.804041 -0.578661
2.84907 13.68610 9.02954 3.047664 -6.498738 -2.806437
7.43334 10.75513 2.64637 -1.785497 -1.088524 -2.731784
7.04548 11.97138 0.18918 2.255030 4.827390 1.810522
9.76935 12.84123 4.73703 4.297075 5.808353 0.744114
8.09405 15.12967 16.16783 1.373433 -0.960322 0.564888
15.14067 13.10798 2.18469 0.884541 0.774434 -1.208722
5.32611 9.80736 9.85308 -0.181186 1.040959 0.579915
7.01341 12.78975 13.82155 -0.756476 -2.230329 -0.216152
12.11702 14.73227 2.60653 -0.564290 2.225641 0.752201
11.72553 1.30845 7.69542 0.734795 0.122822 -1.251830
0.09971 4.74859 13.15947 -3.024438 1.556405 1.615813
14.18297 6.67628 4.84401 12.278056 -0.875184 1.373125
15.30420 10.50494 12.58238 -0.405355 0.907475 4.770300
12.78669 8.35425 16.47433 0.919114 0.650228 0.009677
11.62687 12.90025 0.35432 0.232118 0.100483 0.505113
3.26036 5.44649 2.14964 0.629271 0.135215 -0.654604
1.71507 12.45182 2.10558 1.456933 -0.659594 -0.273243
4.61902 2.40081 16.84523 0.130284 -0.228461 -0.252166
2.21695 5.58478 3.49590 -0.468150 0.252891 0.696358
0.29170 11.64176 1.10231 0.290585 -1.062194 -1.193592
5.56839 3.01308 15.45897 0.158850 0.313271 -0.234884
6.09193 8.98351 4.65013 0.740933 0.243760 -0.735913
2.26167 10.11179 0.18679 -0.253221 0.789329 -0.044322
15.02268 7.48357 8.52529 0.655022 -0.222459 -1.037642
2.44464 8.88078 7.40938 0.882659 -0.093713 0.059873
2.04466 10.48201 9.57101 -0.041139 1.017983 -0.784094
3.99434 12.95207 9.12215 0.581189 -1.360374 -0.680808
6.92235 12.01621 2.87040 -0.326948 -0.641988 0.000155
7.27903 12.55604 1.33578 1.157303 2.625909 0.585635
8.51401 13.23252 4.53335 -0.362349 -0.022922 0.334879
6.97759 15.68022 15.68279 -0.358167 -0.748640 -0.423059
14.44622 12.31311 2.94595 -1.416856 -0.274606 0.842420
5.89161 10.04274 8.65167 0.825917 -0.154260 0.133563
6.85875 13.92182 13.15082 0.287125 0.874565 0.308698
11.95142 13.48895 3.04582 0.631252 -0.486482 -0.019977
10.65104 1.01737 8.42816 -0.010805 -0.126445 0.907923
0.31774 5.84922 12.42898 -0.538639 0.372906 -0.216865
13.56155 5.51168 5.13866 3.515453 -1.962280 1.768753
16.00890 10.26314 11.51769 0.802212 -0.703552 -0.351159
11.50548 8.08805 16.35460 -1.125955 -0.731249 0.566613
11.74825 11.56602 0.26761 0.370184 -0.294121 -0.738841
6.95418 4.05958 6.71208 -1.559242 0.446271 -0.762636
6.02954 3.81166 8.24575 0.943383 2.113321 0.627940
5.55177 3.12327 6.63752 -0.077867 2.051134 -2.163881
0.00604 11.47416 12.73777 -0.720996 1.120534 1.721785
1.39932 12.07315 11.96638 0.441091 0.254187 -0.122664
0.07205 11.43291 11.02136 -0.320348 0.420061 -0.916452
5.74257 13.51885 15.74982 -1.192426 0.296301 0.069577
4.29392 14.60550 16.04330 0.016869 -0.446662 -0.176434
4.61221 13.20311 0.10178 -0.074516 0.093672 -0.121382
1.47362 14.60368 9.19262 -2.364833 1.195549 0.493356
2.52304 16.02289 8.84115 -0.094283 0.066920 0.159238
2.98628 14.91829 10.17593 -0.083585 1.775641 1.647601
7.85386 10.28021 4.29134 -0.310145 -1.227716 1.136155
8.47548 11.45769 5.33282 -1.298734 -0.120669 1.554133
9.16848 11.39318 3.75416 -0.408178 -1.698586 -0.050198
9.56785 2.38404 3.75500 -0.091812 -0.886945 -0.968230
8.81917 1.83934 2.21205 0.676363 0.192627 0.757899
8.44207 3.46731 3.01149 0.598564 0.032740 -0.146541
6.93052 15.50183 7.13269 -1.492737 0.683118 1.473279
7.35058 14.06038 5.84810 -0.445941 -0.465409 0.161029
6.95435 15.45557 5.73721 -0.175151 0.185892 -0.247194
12.62748 1.13018 2.11752 -0.428825 -0.085289 -0.457383
10.94226 1.31003 1.51024 -1.149417 0.367038 0.457821
11.90038 16.89717 1.02024 -0.107939 -0.104621 -0.111866
13.02011 6.06822 3.96421 -3.480809 0.098529 -1.702150
12.88263 6.76907 5.72282 -3.149002 0.601915 1.075739
11.45403 6.68876 4.68227 -0.781742 -0.522904 0.097573
14.07777 8.27314 9.96293 0.952187 0.590920 -0.676324
12.91410 7.42831 10.97241 -0.419709 -0.414457 -0.400766
14.23855 6.55456 10.21711 0.782855 -0.834108 0.332495
13.39920 10.09762 12.41144 -0.915215 -0.585896 -1.489754
13.81856 8.56910 11.63290 0.252876 -0.792626 0.983978
14.50375 9.99528 10.99316 -0.132679 0.352670 -1.790862
2.24472 4.21894 14.45762 -0.458222 -0.298762 0.342897
2.88932 3.59029 16.01927 0.241827 -0.124030 0.065540
1.26167 3.17877 15.50864 -0.970016 -0.270211 -0.177610
1.36796 7.62615 10.53174 -0.381348 -0.088878 0.347340
16.73752 8.35346 10.68439 -0.212722 -0.136713 0.028827
1.01860 9.06912 9.65967 -0.422268 -0.649279 0.493726
7.85513 5.12834 6.48114 -0.060234 -1.807042 -2.782868
7.69535 4.23636 8.15165 0.056294 -2.403861 0.552937
9.45789 4.53659 7.38596 0.980756 -2.928416 -1.404980
5.64126 11.03384 16.39772 0.237360 -2.456328 -0.327077
7.35605 10.33809 16.43634 0.164477 -1.590563 -0.609969
5.95227 9.30050 16.06135 -0.214062 -0.587959 -0.487915
8.72874 15.97413 1.80666 -0.090512 -0.271192 -0.427296
8.67786 0.00754 3.20035 0.318857 0.048735 -0.764614
8.22922 15.31293 3.36836 0.468283 -0.499230 -0.157021
9.01604 16.91680 4.71115 0.736547 -0.315678 0.576100
7.40787 16.14750 4.49772 0.146077 0.600016 0.676904
7.81312 0.05676 5.97345 0.078727 0.236774 0.595635
4.82757 6.32200 9.81949 0.220416 -0.582634 0.438334
4.45754 7.88578 9.12549 -0.316223 -0.048679 0.210724
3.67043 7.34391 10.68438 0.122454 0.192045 -0.046609
1.42452 2.08916 11.67278 0.339405 0.170467 -0.200022
1.62434 3.35532 12.84515 0.102314 -0.319626 -0.770534
0.28385 3.45069 11.61740 0.041108 -0.542986 -0.574741
6.56641 6.90107 14.04824 0.679363 0.033556 -0.624308
7.45534 7.52149 12.51584 0.696182 -0.630716 0.716391
7.42313 5.85705 12.89803 0.139381 -1.628503 -0.431510
-----------------------------------------------------------------------------------
total drift: 0.038611 0.042974 -0.053318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.7289691584 eV
energy without entropy= -1804.6904903143 energy(sigma->0) = -1804.71614288
d Force = 0.6438098E-01[ 0.643E-01, 0.644E-01] d Energy = 0.6436722E-01 0.138E-04
d Force =-0.9042332E-02[-0.922E-02,-0.886E-02] d Ewald =-0.9042236E-02-0.966E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.55E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 195 -------------------------------------------
--------------------------------------------
Iteration 195( 1) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 195( 2) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 195( 3) number of electron 1312.0000257 magnetization
--------------------------------------------
Iteration 195( 4) number of electron 1312.0000257 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -534.5450231 -508.8021722 -545.4233965 -5.3611046 -4.5926336 36.5453499
in kB -174.3203578 -165.9253625 -177.8679017 -1.7483086 -1.4977027 11.9177959
external PRESSURE = -172.7045407 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.13 kB
total pressure = -168.58 kB
Total+kin. -170.135 -161.453 -174.138 -2.276 -1.100 12.061
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12534 1.33607 16.78623 0.164771 -0.596905 0.017061
4.13436 1.63273 6.54968 -2.059503 -0.832736 -1.325893
1.37590 3.74547 1.97378 -1.149702 -0.290699 -0.671990
4.15702 4.05825 4.13399 0.959550 0.470764 1.298467
1.77539 1.76835 8.62057 -0.042986 0.933799 0.074252
4.08619 1.03098 14.66417 -0.916587 -0.746528 -1.329405
2.40402 4.12681 10.64609 0.811342 1.004463 -1.688457
4.57395 3.98541 13.02970 0.317025 -0.049863 -0.395871
1.39728 5.47898 16.38978 -1.168518 1.063016 0.649956
4.99766 5.44335 6.84099 -2.556452 1.548757 -1.105978
0.97809 10.59956 2.66103 -0.639689 -0.115636 2.286378
3.99606 10.73514 3.83891 -1.189284 1.004191 -1.823923
2.63294 6.35079 8.69401 0.752081 -2.465703 -0.124736
3.99962 6.59840 15.27448 -0.776836 0.275327 0.478887
1.39510 9.61692 12.04229 1.226988 -0.637280 1.764710
4.21365 9.19118 13.34213 -0.241267 0.344276 -0.706264
1.24061 13.26277 0.27273 -0.182893 1.184378 -0.989835
4.01176 13.25799 5.88090 -1.395176 -0.485718 -0.199396
1.52408 15.85437 2.12383 -0.293119 0.213471 -0.087927
4.09790 16.17240 4.30009 -0.296473 0.074209 -0.398749
1.48989 12.63322 7.77202 -0.660557 -0.257909 -3.195670
3.63514 12.44890 15.00144 -1.606391 -0.876601 -1.431681
1.20695 16.34059 10.87246 -2.810022 2.513832 2.543552
3.83092 15.29936 12.83572 -0.637806 -0.137693 0.241417
6.87447 1.21318 16.74808 0.891263 -0.866259 0.178319
8.16584 2.78388 6.40365 1.783667 -4.820350 -1.385525
7.01205 3.81012 2.00224 -0.592038 0.300350 -0.985562
10.05530 4.15640 4.24588 0.605824 -0.106895 -0.383438
6.64612 1.48641 8.77694 0.933966 -1.082164 1.224815
9.64087 1.56221 14.56428 0.065533 0.093601 -0.369576
7.18937 3.98554 11.03504 0.115662 -0.643888 0.461178
9.98028 4.17261 12.52797 0.285924 0.353685 0.196617
6.73073 6.66298 0.02269 0.719989 -0.266365 0.605674
9.77627 6.67719 6.79525 1.713584 2.748768 -0.185780
6.05683 9.64878 1.45840 -2.140859 -1.524427 0.331939
10.02083 9.58409 5.21161 1.046986 -0.455869 0.486540
7.09503 6.38619 8.93105 -1.816478 1.470469 1.273667
8.98601 7.02998 14.35830 2.051194 -0.067325 0.735942
6.78142 9.00657 11.19215 2.116145 0.133899 0.638319
9.74195 9.99798 12.45235 0.117383 -0.285739 -0.538452
8.04883 13.04860 15.67091 2.408493 1.030874 -0.832561
10.01595 12.21706 6.77027 0.423212 -0.238956 2.753016
6.37687 16.55783 2.34523 -1.519164 0.400462 -1.318492
7.28181 1.58718 4.11744 -1.943106 -0.092348 0.024487
7.09367 13.60990 7.76630 0.349526 -1.798670 1.816926
10.46667 13.17407 13.93629 0.093634 -0.235148 0.284224
6.58041 15.69706 10.38884 0.735286 -0.900164 -0.451610
9.59216 15.91842 12.30797 0.442798 -0.343338 0.016409
12.48508 1.94929 16.78007 0.845671 1.003126 -1.361505
16.02713 1.43691 6.61563 0.288754 -0.103221 0.302265
12.97064 4.36864 2.17027 -0.666187 -0.462068 -1.618285
15.86325 3.83932 4.27473 1.273592 -0.265364 0.301535
13.44015 1.47029 8.94858 1.352998 0.177232 2.349944
15.24559 1.38125 14.75834 -0.707661 -0.516602 0.057051
12.79659 4.42645 10.67381 -0.664631 0.419101 -0.278393
14.98533 4.45636 13.25823 -2.334781 0.694425 0.240256
13.59298 7.26298 1.11692 0.635150 -0.896972 1.183440
15.95781 6.65237 5.90906 4.186009 0.587513 0.215118
12.95705 8.58111 4.06192 0.050841 4.056399 -2.361521
15.87751 9.80017 4.92927 0.569339 -0.306920 -0.986111
12.46580 7.05725 8.59695 -3.958221 2.332734 2.471979
15.51262 6.68357 15.65093 -0.400242 -0.344080 0.214409
12.18816 9.87613 10.26886 -2.321191 0.313322 -2.881034
16.31638 9.70849 14.26883 2.176120 -1.305936 2.280737
13.00988 13.74151 15.99020 1.282940 0.151507 -1.194658
15.55967 12.86871 6.47573 0.212004 0.654437 -0.036892
14.10305 14.92429 1.83993 0.222320 0.851415 -0.589227
16.05350 15.63968 4.31875 0.025247 -0.274948 -1.121889
12.71091 12.95883 8.67542 -0.661590 0.019965 0.365982
15.95883 12.85759 15.13135 0.275620 -0.366470 0.266906
12.74411 15.72323 10.85379 0.368280 0.547121 0.259861
15.55676 15.38948 12.82228 0.335957 -0.047485 -1.031376
0.33817 16.97300 1.02699 3.881739 0.423486 -0.166065
3.19771 3.00333 5.51295 3.768367 -1.139896 -0.587237
2.25745 2.50777 0.79411 -4.022888 -0.409214 0.839492
4.97330 5.57291 4.98671 -1.480456 -2.652327 1.916876
5.55875 2.98777 3.19773 -1.201598 6.968001 -0.468811
2.81843 0.57830 7.54327 0.214641 4.135895 0.325445
0.40413 2.59343 7.47950 0.055189 -3.870464 0.544120
0.91645 1.09983 10.22051 2.071731 -2.459292 -2.757255
3.98572 2.09300 12.98055 1.308784 1.950302 3.147931
3.04132 3.05393 9.23790 -3.831127 -0.945474 1.379713
4.06656 4.69448 14.77815 3.035313 3.311696 -3.324958
6.49145 4.10823 12.84297 -2.856701 -0.741371 -3.223246
3.80304 4.98168 11.62959 -0.726523 -3.936907 1.395717
2.19116 0.49631 15.28540 1.363988 2.506725 1.926498
16.54459 2.37172 15.98851 0.189319 -3.996658 -0.818964
0.42535 4.96792 0.90959 3.859703 -1.197379 -0.680086
4.81768 12.47346 4.30691 -3.001480 -1.136104 2.263444
4.24584 10.17599 1.99261 3.656613 0.760998 2.687151
2.09272 10.81490 4.20570 1.896369 -0.922358 -3.799149
3.25042 5.11157 7.45225 2.542468 3.267941 0.839063
1.46542 5.48731 9.85812 3.712406 -1.072781 -0.725381
3.10329 7.78157 14.06533 4.668362 0.009096 1.172667
4.72256 10.71567 14.65781 -3.498424 -0.014806 -2.339542
5.83478 8.27174 12.69197 -3.193773 4.602924 -1.859547
3.28437 9.89024 11.90794 -1.502125 -2.146323 3.582701
2.90925 6.54807 16.79636 -0.182974 -1.644010 -3.776049
0.31373 6.41642 15.16833 -1.785867 -0.526322 4.486276
3.34131 15.06062 5.60852 3.096374 -1.119628 -2.333713
2.45072 14.64544 0.89926 -3.937169 -0.158892 1.278055
5.13633 0.54318 5.29151 -4.356699 -0.972924 1.288512
5.28091 15.28277 3.14889 -0.470687 3.806388 1.078964
2.75563 0.01024 3.15028 0.350423 -3.832652 0.311754
2.35958 12.28412 6.13435 2.015935 2.975565 2.725650
16.83947 13.64442 7.62838 1.014761 -3.299040 -1.865674
3.09614 13.45256 13.37616 2.173806 1.438874 1.648871
4.92254 16.28508 14.17316 -3.770927 1.288122 -1.775870
4.86313 14.87280 11.14585 0.958892 2.189477 1.760153
2.21416 16.42170 12.53686 1.375161 -2.311040 -2.506524
2.05819 11.95424 16.04337 2.198097 3.622190 0.396691
16.70781 14.03609 16.42625 1.585085 -3.909272 -1.234058
6.17303 16.63555 0.51845 1.158278 3.138575 1.991211
9.56069 2.59798 5.26775 -0.709382 2.911936 4.102344
7.90235 2.31457 1.09033 -5.058196 0.410415 -4.148667
10.90794 5.49833 5.57528 -3.868964 -1.015832 0.437681
11.54366 3.33453 3.09570 0.802152 3.584139 0.245789
8.43460 4.95495 3.12502 0.268827 0.112183 0.303832
8.18513 1.43843 7.69784 -3.176903 2.405235 0.034326
5.29617 2.53849 7.91082 -1.880973 -9.935106 2.836732
5.98621 16.77241 8.90809 2.365744 1.271157 2.544262
8.83043 2.87150 13.43071 4.042068 -0.038100 0.446529
7.17877 2.09432 10.55980 -1.178202 2.848180 -2.620772
10.41296 5.75123 13.71898 -2.966266 -0.767449 -1.090015
11.67323 3.32011 11.87486 -1.222671 3.759258 -0.887249
8.97284 4.70419 11.01708 -2.115233 -2.571241 2.885095
8.15827 0.52463 15.38297 0.560992 3.895338 0.861823
6.13780 4.84021 0.50675 2.487611 2.215292 1.328074
8.95395 7.96199 5.66937 3.788463 0.311211 1.409785
6.46289 7.75917 1.65058 -0.230253 1.178459 -3.370410
10.80134 10.47361 6.66894 -2.643101 1.638045 -2.125274
11.26588 9.37674 3.68662 1.124714 -1.104011 3.890403
8.47511 5.59020 7.82229 1.308947 13.346923 6.824374
5.79155 7.00339 7.72226 1.641749 -3.563250 0.081632
6.13960 4.99983 9.87355 4.269904 -0.048646 1.175196
9.69382 8.94780 14.21239 -0.931769 -1.392499 -2.572283
7.89330 7.70078 10.21500 -3.528849 -0.225168 -0.700903
10.89317 11.70111 12.64837 -2.822539 -0.289918 2.325471
10.59774 9.01054 11.05140 0.983890 3.896133 1.723910
7.91809 10.46034 11.85702 1.488929 -3.937153 -0.071564
8.63090 6.65407 16.33585 -2.959649 0.837199 -1.848642
5.69557 7.35618 15.60550 -2.105770 -3.054638 2.266748
6.71677 2.66782 5.43040 4.163581 -2.657404 -1.838422
5.96190 1.14451 3.00537 2.957781 -6.018690 -0.655011
8.22130 12.01801 7.51600 1.084956 3.288667 -0.736306
5.12371 13.11541 7.61114 1.589184 0.577464 -2.602135
9.08696 14.33691 13.26501 4.294882 1.362696 -1.157908
7.57132 14.23200 9.61732 -3.140297 1.698338 -1.733067
10.64452 0.24116 13.45842 -4.034042 0.171116 0.021890
10.75709 15.37003 10.80239 1.574884 1.735186 3.051288
7.79929 16.72969 11.66673 0.772827 -3.530229 -1.271866
9.76613 12.43535 15.46406 -1.980993 2.096137 -2.983943
14.92084 2.59117 5.48758 3.774384 0.322347 -0.253542
13.57384 3.43473 0.49370 -3.126857 -0.773382 1.858203
16.95162 5.10667 5.28701 -3.632630 0.003727 -0.967028
0.11432 2.79269 3.14594 -0.225797 3.908287 -0.082182
14.55245 4.95322 3.27633 -0.699577 -3.978532 -0.993942
14.96971 0.53991 8.06352 -0.790493 3.740010 -1.404204
13.04164 0.65975 10.66104 0.516623 -2.358903 -2.957939
14.62391 2.52494 13.27551 2.045382 1.684940 2.902027
13.77024 3.39053 9.23042 -2.125492 -1.823871 2.394294
14.33290 5.37062 14.80979 3.256092 0.849419 -1.188257
14.17384 5.35367 11.70568 -1.149346 -4.244811 1.364365
13.59171 0.74840 15.68645 1.472285 3.865722 0.027382
10.82789 2.62414 15.86526 0.701307 -3.202366 -1.187549
12.24284 6.00495 1.66656 4.162232 -0.904738 0.479542
16.88161 8.33843 5.74030 -3.992214 0.366737 -1.703606
14.01960 8.52763 2.48468 -3.192311 -2.562190 0.576610
16.57981 11.57827 5.45156 -3.681106 -1.021188 1.463504
16.25492 9.74276 3.09591 2.544076 1.859963 3.251531
13.96035 9.60190 5.33412 1.521113 -1.412301 -3.217903
10.73011 7.61465 8.16428 -0.457700 -3.523068 -3.668775
11.62573 5.77033 9.82051 3.123027 -2.650207 0.000766
15.02855 8.54214 15.24410 4.063627 -1.136778 -1.510687
12.60504 9.01887 8.58948 -0.820858 0.842218 3.138071
16.92160 11.20032 15.34061 -3.807280 0.307874 -2.415401
0.84646 8.80278 13.65248 -2.195818 3.261923 -1.337496
15.20529 6.41769 0.51434 -2.671877 2.491692 -2.203470
14.84047 14.33828 5.32056 3.533495 -0.562733 0.602476
13.96474 15.19979 16.92981 -1.469839 -2.702511 1.219962
16.95389 0.05666 5.49098 -3.496241 0.024369 0.085302
0.48567 14.74665 3.40850 -0.405195 4.066207 -0.516550
15.00287 16.35160 2.83660 0.292574 -3.420039 1.020606
14.04178 11.93885 7.52497 0.562125 3.640206 0.102921
11.17290 13.54631 7.61910 0.711953 -3.937895 0.268120
11.95939 11.85839 10.15421 2.107868 -1.225326 -3.115111
16.20281 13.58332 13.33248 -1.794335 2.189306 2.804608
13.62807 14.61544 9.41962 -3.519496 -1.054618 1.207125
16.26653 16.78813 14.08048 -3.376911 0.448870 -0.967663
16.34709 15.65407 11.05664 1.867584 0.654241 3.605323
13.54065 15.32573 12.63500 2.468453 0.914458 -3.190656
14.17094 12.39258 15.48285 1.830412 3.633364 -0.035128
12.02787 14.28320 14.40071 -1.302689 -3.084232 1.979496
2.78379 4.86491 2.92368 -0.304165 -2.554786 0.263588
0.65809 12.32986 1.86326 0.557967 0.497963 -0.326339
5.25675 2.11440 15.97995 0.130467 -2.227804 -0.067733
6.02143 3.96678 7.16741 -3.337872 4.706863 -0.275951
0.61550 11.31245 11.92882 4.425846 0.201390 -1.088584
4.66922 13.55892 16.05902 0.144681 0.174727 0.305707
2.13451 15.34415 9.62407 -1.212541 5.078089 1.178785
8.75132 10.79117 4.58273 0.955938 -3.852604 0.487527
8.65581 2.41021 3.14232 -0.520892 -3.084473 -0.192927
7.56330 14.92845 6.49827 1.585841 -2.217366 0.347850
11.91459 0.96182 1.27381 1.713389 -0.157628 -0.546191
12.54711 6.83077 4.65633 -7.442937 4.620511 -2.493959
13.56374 7.36614 10.09872 0.257248 -1.324624 -0.621530
13.63715 9.58046 11.42891 -3.845561 1.433938 0.847042
2.01830 3.93344 15.48888 -0.781538 1.291119 0.276294
0.80496 8.56656 10.61059 0.944986 -0.320376 0.978245
8.30686 4.36495 7.22003 3.326123 -2.105708 -0.895705
6.30922 10.13252 16.65602 -2.856364 -3.076319 -1.202497
8.18208 16.18426 2.73072 -0.216315 -1.305822 -3.387295
7.96819 16.99283 4.91248 -1.392011 2.269117 1.557662
4.06237 7.05251 9.70154 -2.076515 0.029946 -0.274239
1.31083 3.17021 11.79787 2.177291 -1.236419 -0.461592
7.41727 6.79925 13.35057 1.839355 0.861859 1.385336
4.87163 9.23925 5.07736 -1.632131 -0.106654 1.145076
2.03379 9.36818 1.27813 -1.714795 -1.541363 0.422090
15.50651 6.31048 7.96881 0.126921 -0.414223 0.598358
1.59226 7.89363 7.66955 -0.873162 -1.232384 -0.290944
1.01696 10.76776 8.69423 -0.324829 0.803994 -0.575915
2.84914 13.68607 9.02950 3.039504 -6.479330 -2.799764
7.43335 10.75515 2.64636 -1.788759 -1.083940 -2.729079
7.04549 11.97142 0.18916 2.254280 4.824273 1.808124
9.76938 12.84125 4.73707 4.296884 5.808776 0.744464
8.09403 15.12971 16.16784 1.373249 -0.960555 0.563895
15.14065 13.10798 2.18461 0.886146 0.774627 -1.210538
5.32606 9.80735 9.85311 -0.180003 1.041101 0.578044
7.01346 12.78972 13.82159 -0.755950 -2.231103 -0.216253
12.11699 14.73230 2.60650 -0.562955 2.224713 0.752338
11.72554 1.30850 7.69541 0.734446 0.123355 -1.251097
0.09969 4.74864 13.15950 -3.024435 1.556364 1.613818
14.18306 6.67626 4.84403 12.248990 -0.881964 1.367088
15.30426 10.50495 12.58241 -0.407896 0.908169 4.773061
12.78671 8.35421 16.47434 0.921132 0.650783 0.009556
11.62692 12.90027 0.35431 0.232850 0.098282 0.504504
3.26015 5.44667 2.14959 0.629196 0.133966 -0.653158
1.71536 12.45172 2.10542 1.453125 -0.659850 -0.273667
4.61903 2.40067 16.84541 0.132080 -0.228837 -0.255169
2.21685 5.58470 3.49588 -0.467723 0.252370 0.696535
0.29223 11.64141 1.10219 0.292560 -1.058685 -1.190433
5.56831 3.01305 15.45892 0.158560 0.312739 -0.233976
6.09187 8.98353 4.64993 0.742371 0.243344 -0.736520
2.26144 10.11200 0.18690 -0.253160 0.787779 -0.043374
15.02279 7.48383 8.52532 0.656212 -0.226129 -1.039209
2.44475 8.88071 7.40943 0.882205 -0.093783 0.059970
2.04499 10.48224 9.57093 -0.044780 1.017758 -0.786189
3.99453 12.95172 9.12191 0.580595 -1.354475 -0.678338
6.92227 12.01643 2.87030 -0.325553 -0.645679 -0.000948
7.27911 12.55635 1.33562 1.156896 2.625085 0.585418
8.51404 13.23248 4.53334 -0.362208 -0.023053 0.334730
6.97743 15.67990 15.68273 -0.357299 -0.748004 -0.422573
14.44632 12.31310 2.94581 -1.417902 -0.276323 0.844198
5.89160 10.04276 8.65163 0.824992 -0.154505 0.135201
6.85842 13.92165 13.15074 0.287222 0.875366 0.308228
11.95153 13.48895 3.04574 0.630695 -0.486502 -0.019422
10.65110 1.01704 8.42814 -0.009767 -0.126411 0.907227
0.31739 5.84932 12.42894 -0.538608 0.371875 -0.216062
13.56209 5.51140 5.13907 3.510426 -1.953513 1.763574
16.00898 10.26316 11.51792 0.803949 -0.704267 -0.354807
11.50560 8.08772 16.35451 -1.126171 -0.731512 0.566153
11.74852 11.56603 0.26741 0.369723 -0.292566 -0.738505
6.95385 4.05954 6.71175 -1.550776 0.448342 -0.763549
6.02930 3.81213 8.24578 0.942133 2.109600 0.623857
5.55179 3.12367 6.63703 -0.078747 2.052503 -2.156975
0.00658 11.47445 12.73782 -0.726199 1.120844 1.727782
1.39951 12.07315 11.96626 0.441267 0.252978 -0.123466
0.07201 11.43314 11.02150 -0.320980 0.419867 -0.917315
5.74262 13.51894 15.74983 -1.194271 0.296297 0.069644
4.29375 14.60557 16.04355 0.018092 -0.449923 -0.177152
4.61223 13.20296 0.10171 -0.074408 0.093968 -0.122739
1.47339 14.60394 9.19265 -2.364067 1.191203 0.491158
2.52315 16.02312 8.84123 -0.095241 0.065142 0.160008
2.98632 14.91885 10.17646 -0.081586 1.768974 1.643734
7.85382 10.28016 4.29169 -0.308282 -1.228168 1.134908
8.47537 11.45746 5.33269 -1.298334 -0.115310 1.559054
9.16851 11.39315 3.75424 -0.408634 -1.699419 -0.049576
9.56787 2.38383 3.75498 -0.091880 -0.887535 -0.967099
8.81927 1.83907 2.21205 0.675441 0.195084 0.758467
8.44253 3.46743 3.01183 0.595793 0.032928 -0.149752
6.93045 15.50176 7.13271 -1.491665 0.681707 1.471959
7.35056 14.06008 5.84819 -0.445588 -0.462052 0.162806
6.95425 15.45559 5.73707 -0.172202 0.182392 -0.243229
12.62767 1.13016 2.11752 -0.431254 -0.085646 -0.459163
10.94238 1.31023 1.51005 -1.150987 0.367070 0.459222
11.90037 16.89714 1.02018 -0.108488 -0.103296 -0.111464
13.01967 6.06798 3.96382 -3.477214 0.101672 -1.693270
12.88202 6.76939 5.72314 -3.143167 0.598092 1.069953
11.45373 6.68868 4.68243 -0.782380 -0.522807 0.099293
14.07774 8.27297 9.96292 0.954767 0.596067 -0.676366
12.91391 7.42827 10.97234 -0.418478 -0.413463 -0.400947
14.23840 6.55449 10.21727 0.784306 -0.835530 0.332242
13.39885 10.09765 12.41146 -0.912363 -0.586602 -1.492686
13.81884 8.56933 11.63314 0.252723 -0.798479 0.983734
14.50349 9.99529 10.99303 -0.128000 0.355861 -1.790920
2.24458 4.21908 14.45761 -0.457085 -0.298830 0.341904
2.88920 3.59040 16.01935 0.243707 -0.124988 0.065370
1.26166 3.17880 15.50857 -0.970610 -0.271027 -0.177560
1.36803 7.62619 10.53139 -0.382290 -0.088126 0.349419
16.73746 8.35331 10.68429 -0.211534 -0.136388 0.028967
1.01864 9.06894 9.65967 -0.422456 -0.646558 0.492722
7.85485 5.12808 6.48044 -0.052670 -1.808768 -2.770431
7.69518 4.23552 8.15172 0.064186 -2.395133 0.546143
9.45861 4.53616 7.38556 0.965703 -2.922431 -1.403279
5.64085 11.03358 16.39742 0.243127 -2.457265 -0.324546
7.35606 10.33786 16.43606 0.161461 -1.589143 -0.608988
5.95212 9.30025 16.06158 -0.213538 -0.587197 -0.487095
8.72880 15.97417 1.80663 -0.091431 -0.271485 -0.427153
8.67808 0.00743 3.20013 0.319575 0.052178 -0.760730
8.22922 15.31295 3.36825 0.468338 -0.499725 -0.156245
9.01601 16.91671 4.71145 0.738037 -0.316277 0.574378
7.40771 16.14754 4.49775 0.146635 0.599419 0.676381
7.81301 0.05676 5.97346 0.078172 0.236657 0.597549
4.82755 6.32205 9.81956 0.222524 -0.584979 0.438557
4.45748 7.88556 9.12527 -0.315794 -0.047406 0.211806
3.67035 7.34381 10.68444 0.123257 0.192748 -0.047804
1.42451 2.08914 11.67293 0.339374 0.171080 -0.201635
1.62475 3.35503 12.84510 0.099807 -0.317428 -0.771272
0.28403 3.45077 11.61731 0.040102 -0.542537 -0.573659
6.56649 6.90110 14.04845 0.678803 0.034447 -0.626194
7.45580 7.52113 12.51558 0.693296 -0.629357 0.717337
7.42307 5.85709 12.89811 0.139118 -1.633541 -0.432551
-----------------------------------------------------------------------------------
total drift: 0.040915 0.039331 -0.049959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.7936179869 eV
energy without entropy= -1804.7544494241 energy(sigma->0) = -1804.78056180
d Force = 0.6464023E-01[ 0.646E-01, 0.647E-01] d Energy = 0.6464883E-01-0.860E-05
d Force =-0.9045447E-02[-0.923E-02,-0.886E-02] d Ewald =-0.9045418E-02-0.284E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.55E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 196 -------------------------------------------
--------------------------------------------
Iteration 196( 1) number of electron 1312.0000256 magnetization
--------------------------------------------
Iteration 196( 2) number of electron 1312.0000256 magnetization
--------------------------------------------
Iteration 196( 3) number of electron 1312.0000256 magnetization
--------------------------------------------
Iteration 196( 4) number of electron 1312.0000256 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -534.6576328 -508.8652613 -545.5396407 -5.3611252 -4.6103552 36.4868111
in kB -174.3570809 -165.9459364 -177.9058101 -1.7483153 -1.5034819 11.8987058
external PRESSURE = -172.7362758 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.14 kB
total pressure = -168.59 kB
Total+kin. -170.158 -161.455 -174.166 -2.279 -1.104 12.044
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12536 1.33601 16.78624 0.165048 -0.594674 0.016323
4.13431 1.63272 6.54969 -2.056557 -0.831008 -1.324478
1.37585 3.74544 1.97377 -1.148892 -0.290496 -0.671546
4.15700 4.05826 4.13395 0.960025 0.471386 1.298956
1.77539 1.76835 8.62062 -0.043647 0.932867 0.075316
4.08614 1.03097 14.66418 -0.916048 -0.746371 -1.328678
2.40403 4.12677 10.64608 0.812270 1.005888 -1.689584
4.57389 3.98543 13.02965 0.317583 -0.049736 -0.395020
1.39730 5.47897 16.38983 -1.168944 1.061727 0.649116
4.99768 5.44332 6.84095 -2.557776 1.551271 -1.106973
0.97808 10.59958 2.66103 -0.638887 -0.118315 2.288839
3.99608 10.73516 3.83891 -1.188414 1.004050 -1.824143
2.63296 6.35083 8.69401 0.751968 -2.467407 -0.124800
3.99964 6.59843 15.27448 -0.777012 0.273884 0.478444
1.39505 9.61689 12.04226 1.227782 -0.636544 1.765272
4.21366 9.19115 13.34216 -0.241489 0.344008 -0.707952
1.24058 13.26276 0.27271 -0.181344 1.185680 -0.992764
4.01179 13.25798 5.88087 -1.395222 -0.485752 -0.198096
1.52404 15.85437 2.12380 -0.291826 0.215772 -0.087655
4.09782 16.17238 4.30008 -0.294876 0.074350 -0.398743
1.48991 12.63322 7.77197 -0.655659 -0.257427 -3.192223
3.63518 12.44893 15.00144 -1.606005 -0.877047 -1.433585
1.20696 16.34059 10.87247 -2.809935 2.515067 2.539191
3.83086 15.29941 12.83574 -0.637221 -0.137310 0.240982
6.87442 1.21319 16.74809 0.891504 -0.866467 0.177978
8.16584 2.78384 6.40360 1.783548 -4.818854 -1.382698
7.01205 3.81009 2.00221 -0.590256 0.298365 -0.984526
10.05526 4.15640 4.24585 0.605803 -0.107721 -0.382587
6.64607 1.48640 8.77699 0.933197 -1.080010 1.222343
9.64084 1.56224 14.56428 0.065135 0.092778 -0.369300
7.18936 3.98555 11.03505 0.115687 -0.644469 0.461052
9.98032 4.17261 12.52796 0.285744 0.353845 0.196947
6.73074 6.66298 0.02270 0.720642 -0.265838 0.606018
9.77627 6.67723 6.79524 1.709356 2.746592 -0.184603
6.05680 9.64876 1.45843 -2.139408 -1.524002 0.331080
10.02081 9.58408 5.21166 1.048359 -0.456400 0.486382
7.09503 6.38620 8.93113 -1.815103 1.468227 1.270776
8.98597 7.02996 14.35833 2.051834 -0.067855 0.736516
6.78143 9.00656 11.19214 2.115348 0.134310 0.639011
9.74198 9.99794 12.45230 0.116953 -0.285902 -0.538198
8.04884 13.04860 15.67096 2.408983 1.031685 -0.833651
10.01595 12.21708 6.77037 0.422585 -0.239479 2.751265
6.37684 16.55783 2.34522 -1.518281 0.400828 -1.319059
7.28182 1.58720 4.11745 -1.942470 -0.094251 0.023908
7.09365 13.60982 7.76631 0.349648 -1.797720 1.815495
10.46671 13.17411 13.93624 0.091686 -0.235810 0.284273
6.58045 15.69709 10.38883 0.736015 -0.900464 -0.450841
9.59213 15.91839 12.30800 0.443532 -0.342814 0.016018
12.48508 1.94929 16.78004 0.846218 1.004096 -1.362637
16.02716 1.43689 6.61561 0.288115 -0.102401 0.303262
12.97061 4.36862 2.17024 -0.665352 -0.460266 -1.618315
15.86324 3.83932 4.27476 1.274531 -0.264500 0.300912
13.44018 1.47027 8.94855 1.352359 0.177202 2.350492
15.24559 1.38125 14.75830 -0.707453 -0.515331 0.056836
12.79658 4.42650 10.67380 -0.665185 0.418684 -0.278705
14.98531 4.45634 13.25824 -2.334694 0.694032 0.241145
13.59304 7.26301 1.11694 0.634546 -0.897270 1.183169
15.95785 6.65242 5.90909 4.183499 0.585503 0.212299
12.95706 8.58115 4.06198 0.050204 4.051325 -2.360791
15.87756 9.80013 4.92928 0.567482 -0.307434 -0.984732
12.46572 7.05730 8.59694 -3.956758 2.332816 2.472879
15.51264 6.68358 15.65090 -0.400506 -0.344424 0.215240
12.18815 9.87614 10.26883 -2.320876 0.313110 -2.881135
16.31643 9.70847 14.26881 2.174879 -1.306791 2.279517
13.00989 13.74150 15.99017 1.281350 0.151154 -1.196144
15.55968 12.86868 6.47572 0.212231 0.653532 -0.034305
14.10308 14.92428 1.83990 0.221969 0.854326 -0.590148
16.05352 15.63967 4.31879 0.026679 -0.274753 -1.120016
12.71087 12.95884 8.67546 -0.661194 0.020372 0.366125
15.95880 12.85758 15.13134 0.277206 -0.367322 0.264846
12.74413 15.72322 10.85378 0.367924 0.546902 0.259900
15.55676 15.38948 12.82229 0.335436 -0.045962 -1.032872
0.33819 16.97301 1.02703 3.881643 0.421971 -0.165686
3.19777 3.00337 5.51298 3.767941 -1.140550 -0.586963
2.25737 2.50775 0.79406 -4.022523 -0.410113 0.839216
4.97329 5.57281 4.98673 -1.480544 -2.651499 1.916125
5.55868 2.98785 3.19777 -1.197861 6.963158 -0.470852
2.81845 0.57833 7.54326 0.214553 4.135762 0.325393
0.40414 2.59334 7.47957 0.055119 -3.870204 0.543701
0.91642 1.09979 10.22050 2.071331 -2.455882 -2.757657
3.98573 2.09300 12.98058 1.308397 1.950456 3.147348
3.04129 3.05391 9.23793 -3.830775 -0.945371 1.379301
4.06657 4.69460 14.77813 3.034587 3.311391 -3.324624
6.49139 4.10822 12.84294 -2.856484 -0.741312 -3.223239
3.80298 4.98167 11.62964 -0.726153 -3.936993 1.395373
2.19119 0.49630 15.28538 1.364005 2.506182 1.926399
16.54468 2.37169 15.98847 0.189048 -3.997044 -0.818670
0.42541 4.96792 0.90960 3.859319 -1.197248 -0.680019
4.81764 12.47350 4.30697 -3.001649 -1.136260 2.263105
4.24581 10.17605 1.99267 3.656401 0.761239 2.687334
2.09275 10.81490 4.20565 1.895269 -0.922121 -3.799431
3.25041 5.11162 7.45224 2.542545 3.267801 0.839363
1.46545 5.48732 9.85814 3.712066 -1.073118 -0.725328
3.10335 7.78159 14.06532 4.668373 0.009493 1.172764
4.72256 10.71573 14.65784 -3.498845 -0.013984 -2.339137
5.83471 8.27186 12.69188 -3.191498 4.600767 -1.858277
3.28436 9.89025 11.90796 -1.501990 -2.146612 3.582686
2.90924 6.54800 16.79628 -0.182463 -1.642943 -3.775350
0.31373 6.41642 15.16844 -1.785876 -0.526034 4.484852
3.34137 15.06067 5.60850 3.095425 -1.119716 -2.333856
2.45073 14.64536 0.89928 -3.938179 -0.159491 1.277754
5.13627 0.54326 5.29151 -4.356490 -0.972725 1.288653
5.28092 15.28282 3.14886 -0.471209 3.805773 1.079073
2.75566 0.01015 3.15019 0.349172 -3.832782 0.311747
2.35955 12.28415 6.13438 2.016037 2.975229 2.723524
16.83945 13.64435 7.62837 1.013960 -3.298262 -1.866617
3.09614 13.45260 13.37617 2.173496 1.438596 1.648978
4.92253 16.28516 14.17311 -3.771335 1.287471 -1.775792
4.86317 14.87282 11.14593 0.958511 2.189288 1.759994
2.21415 16.42166 12.53680 1.375824 -2.310806 -2.504897
2.05823 11.95425 16.04340 2.196838 3.622145 0.397902
16.70787 14.03603 16.42625 1.584636 -3.908761 -1.232908
6.17305 16.63562 0.51842 1.158090 3.138104 1.991073
9.56064 2.59799 5.26786 -0.707911 2.912975 4.097539
7.90232 2.31460 1.09024 -5.057892 0.412195 -4.145885
10.90790 5.49832 5.57522 -3.871625 -1.019878 0.434615
11.54365 3.33455 3.09569 0.798862 3.583492 0.247641
8.43462 4.95494 3.12506 0.269717 0.115117 0.305203
8.18513 1.43849 7.69792 -3.176865 2.405027 0.033620
5.29617 2.53836 7.91086 -1.877038 -9.930308 2.832486
5.98626 16.77254 8.90807 2.365227 1.269837 2.544914
8.83043 2.87153 13.43076 4.042108 -0.038101 0.446286
7.17874 2.09435 10.55979 -1.178518 2.848017 -2.620759
10.41295 5.75125 13.71897 -2.966211 -0.767714 -1.090259
11.67325 3.32014 11.87485 -1.222869 3.759308 -0.887221
8.97282 4.70414 11.01707 -2.115322 -2.570895 2.885230
8.15831 0.52469 15.38298 0.560998 3.894494 0.861594
6.13783 4.84020 0.50677 2.488384 2.213625 1.330084
8.95391 7.96195 5.66939 3.788804 0.310821 1.410334
6.46291 7.75920 1.65057 -0.230501 1.178423 -3.370462
10.80132 10.47363 6.66888 -2.642778 1.637638 -2.124401
11.26587 9.37673 3.68658 1.124775 -1.103142 3.890484
8.47504 5.59031 7.82238 1.303219 13.322368 6.812144
5.79154 7.00332 7.72228 1.642105 -3.562374 0.082323
6.13957 4.99984 9.87360 4.270322 -0.048231 1.175009
9.69380 8.94776 14.21242 -0.931941 -1.392465 -2.572572
7.89328 7.70080 10.21501 -3.528829 -0.225513 -0.700979
10.89320 11.70111 12.64840 -2.822235 -0.289338 2.325407
10.59773 9.01058 11.05138 0.983463 3.895892 1.724186
7.91808 10.46028 11.85695 1.488774 -3.936973 -0.071489
8.63092 6.65404 16.33580 -2.960057 0.837584 -1.848998
5.69556 7.35613 15.60547 -2.105847 -3.054591 2.267085
6.71685 2.66782 5.43042 4.162359 -2.657599 -1.838781
5.96198 1.14438 3.00531 2.955937 -6.012908 -0.653299
8.22136 12.01795 7.51594 1.084629 3.288565 -0.735449
5.12370 13.11542 7.61111 1.591252 0.577275 -2.603886
9.08700 14.33701 13.26500 4.294599 1.362091 -1.157705
7.57131 14.23198 9.61740 -3.140388 1.698530 -1.732889
10.64449 0.24118 13.45838 -4.033993 0.170900 0.021982
10.75711 15.36998 10.80249 1.574594 1.735294 3.050974
7.79927 16.72963 11.66672 0.772257 -3.529877 -1.272089
9.76606 12.43540 15.46398 -1.979361 2.095644 -2.983404
14.92094 2.59114 5.48756 3.773727 0.321408 -0.253213
13.57380 3.43467 0.49367 -3.127167 -0.773639 1.858493
16.95160 5.10663 5.28704 -3.632249 0.002222 -0.967175
0.11441 2.79266 3.14602 -0.226397 3.907868 -0.082632
14.55244 4.95311 3.27630 -0.699796 -3.978657 -0.993365
14.96970 0.53989 8.06346 -0.790142 3.739876 -1.404638
13.04163 0.65971 10.66099 0.516762 -2.358610 -2.958423
14.62394 2.52497 13.27563 2.045081 1.684401 2.901368
13.77016 3.39055 9.23036 -2.124915 -1.824257 2.394311
14.33298 5.37061 14.80983 3.255783 0.849578 -1.188760
14.17386 5.35367 11.70567 -1.149492 -4.245153 1.364542
13.59164 0.74852 15.68645 1.472193 3.864492 0.027624
10.82791 2.62410 15.86531 0.701698 -3.202272 -1.187172
12.24285 6.00497 1.66660 4.162343 -0.905160 0.478933
16.88156 8.33838 5.74030 -3.991258 0.368511 -1.703749
14.01953 8.52771 2.48471 -3.191546 -2.561754 0.575760
16.57973 11.57834 5.45156 -3.680422 -1.021130 1.462735
16.25490 9.74278 3.09598 2.544725 1.860753 3.250312
13.96039 9.60183 5.33411 1.521743 -1.410209 -3.218012
10.73007 7.61461 8.16427 -0.457498 -3.522995 -3.668814
11.62576 5.77026 9.82051 3.122934 -2.650033 0.001071
15.02863 8.54216 15.24410 4.063507 -1.136368 -1.510649
12.60503 9.01888 8.58948 -0.820926 0.841455 3.138245
16.92154 11.20033 15.34061 -3.806836 0.308901 -2.414297
0.84647 8.80279 13.65245 -2.195552 3.261827 -1.337123
15.20522 6.41772 0.51428 -2.671362 2.491674 -2.202977
14.84050 14.33824 5.32056 3.533197 -0.561432 0.600871
13.96472 15.19975 16.92993 -1.468939 -2.701999 1.220987
16.95386 0.05667 5.49098 -3.496754 0.023399 0.084470
0.48566 14.74674 3.40854 -0.406128 4.065384 -0.516497
15.00291 16.35151 2.83657 0.291089 -3.420362 1.020083
14.04173 11.93892 7.52499 0.562423 3.639724 0.102227
11.17291 13.54626 7.61908 0.711813 -3.937520 0.268360
11.95948 11.85842 10.15424 2.107225 -1.225639 -3.115078
16.20280 13.58338 13.33254 -1.794382 2.188555 2.805335
13.62798 14.61542 9.41959 -3.519293 -1.054398 1.207145
16.26646 16.78816 14.08040 -3.376584 0.448340 -0.967055
16.34707 15.65415 11.05665 1.866892 0.653697 3.606446
13.54066 15.32580 12.63493 2.468424 0.914107 -3.189969
14.17094 12.39262 15.48287 1.829960 3.633545 -0.034407
12.02783 14.28318 14.40073 -1.301318 -3.083989 1.980378
2.78384 4.86486 2.92370 -0.305251 -2.552592 0.261853
0.65821 12.32989 1.86325 0.558368 0.493664 -0.329513
5.25677 2.11434 15.97995 0.128238 -2.226153 -0.065874
6.02143 3.96698 7.16735 -3.345285 4.699696 -0.271654
0.61560 11.31247 11.92881 4.430098 0.201293 -1.093040
4.66917 13.55891 16.05893 0.145950 0.178144 0.308983
2.13449 15.34426 9.62410 -1.214910 5.089371 1.192731
8.75137 10.79106 4.58278 0.958337 -3.852370 0.481932
8.65585 2.41012 3.14225 -0.518501 -3.084216 -0.191891
7.56332 14.92839 6.49826 1.582013 -2.216146 0.343786
11.91464 0.96183 1.27379 1.716611 -0.159519 -0.544936
12.54692 6.83075 4.65625 -7.435117 4.611771 -2.486325
13.56376 7.36611 10.09877 0.251174 -1.327434 -0.621030
13.63711 9.58044 11.42888 -3.849965 1.437963 0.850981
2.01829 3.93343 15.48881 -0.782849 1.293409 0.277614
0.80492 8.56657 10.61063 0.944992 -0.323577 0.976317
8.30695 4.36492 7.22003 3.329184 -2.092446 -0.890130
6.30923 10.13242 16.65600 -2.858642 -3.071786 -1.201038
8.18208 16.18432 2.73069 -0.216138 -1.308510 -3.389303
7.96818 16.99273 4.91257 -1.394209 2.271977 1.554598
4.06239 7.05247 9.70159 -2.079631 0.031551 -0.274448
1.31093 3.17025 11.79780 2.178857 -1.238552 -0.457701
7.41722 6.79919 13.35061 1.840470 0.866889 1.385905
4.87169 9.23925 5.07731 -1.633557 -0.106235 1.145690
2.03383 9.36815 1.27821 -1.715396 -1.538472 0.420237
15.50648 6.31044 7.96883 0.125980 -0.410174 0.599982
1.59226 7.89363 7.66955 -0.872354 -1.231967 -0.290692
1.01693 10.76774 8.69420 -0.321668 0.803755 -0.573436
2.84921 13.68603 9.02947 3.055389 -6.497745 -2.798743
7.43335 10.75517 2.64636 -1.788488 -1.079936 -2.726749
7.04551 11.97146 0.18914 2.250874 4.818342 1.807051
9.76941 12.84126 4.73710 4.295853 5.805501 0.744518
8.09402 15.12974 16.16784 1.372884 -0.960799 0.563563
15.14062 13.10798 2.18453 0.887812 0.774228 -1.212501
5.32600 9.80734 9.85313 -0.178682 1.041003 0.576211
7.01350 12.78969 13.82162 -0.755666 -2.232260 -0.216221
12.11696 14.73232 2.60647 -0.561526 2.223594 0.752403
11.72554 1.30856 7.69539 0.733545 0.123495 -1.250924
0.09967 4.74869 13.15953 -3.022017 1.555008 1.612218
14.18316 6.67624 4.84405 12.236422 -0.882633 1.367794
15.30431 10.50496 12.58244 -0.411257 0.908792 4.775239
12.78672 8.35417 16.47435 0.921923 0.651555 0.009760
11.62697 12.90030 0.35430 0.233037 0.096019 0.504267
3.25993 5.44685 2.14954 0.629139 0.132508 -0.651744
1.71566 12.45162 2.10527 1.448996 -0.659960 -0.273983
4.61903 2.40053 16.84558 0.133796 -0.229216 -0.258139
2.21675 5.58461 3.49586 -0.467140 0.251331 0.696530
0.29276 11.64106 1.10207 0.294504 -1.054855 -1.186962
5.56824 3.01302 15.45886 0.158267 0.312216 -0.233138
6.09182 8.98355 4.64973 0.743807 0.243005 -0.737169
2.26121 10.11221 0.18701 -0.253122 0.786216 -0.042396
15.02290 7.48408 8.52535 0.657443 -0.230063 -1.040498
2.44486 8.88064 7.40947 0.881849 -0.093869 0.060011
2.04533 10.48247 9.57086 -0.048469 1.017508 -0.788471
3.99473 12.95137 9.12167 0.569235 -1.355642 -0.682920
6.92220 12.01664 2.87019 -0.324266 -0.649259 -0.001247
7.27918 12.55668 1.33545 1.156539 2.623572 0.584666
8.51407 13.23243 4.53333 -0.362859 -0.022682 0.334669
6.97727 15.67957 15.68267 -0.357326 -0.747106 -0.422240
14.44642 12.31309 2.94568 -1.418704 -0.277973 0.845943
5.89159 10.04278 8.65159 0.824042 -0.154793 0.136923
6.85809 13.92147 13.15066 0.287242 0.876362 0.307907
11.95163 13.48895 3.04566 0.630130 -0.486394 -0.018829
10.65115 1.01671 8.42811 -0.008982 -0.126466 0.906447
0.31703 5.84943 12.42889 -0.538284 0.371329 -0.215851
13.56264 5.51112 5.13949 3.505832 -1.943165 1.759700
16.00906 10.26319 11.51814 0.805750 -0.705154 -0.358538
11.50572 8.08740 16.35442 -1.127152 -0.731827 0.565952
11.74879 11.56604 0.26721 0.369180 -0.291132 -0.738012
6.95351 4.05949 6.71141 -1.541975 0.450391 -0.764775
6.02906 3.81260 8.24582 0.940739 2.105980 0.620364
5.55181 3.12406 6.63654 -0.080244 2.051985 -2.150773
0.00712 11.47475 12.73787 -0.731535 1.121149 1.733912
1.39969 12.07315 11.96613 0.441351 0.251705 -0.124128
0.07196 11.43338 11.02165 -0.321541 0.419587 -0.918020
5.74267 13.51904 15.74984 -1.196185 0.296351 0.069682
4.29359 14.60565 16.04380 0.019406 -0.453088 -0.177801
4.61224 13.20280 0.10163 -0.074250 0.094269 -0.124027
1.47316 14.60420 9.19267 -2.356169 1.194297 0.493745
2.52325 16.02336 8.84131 -0.097014 0.062198 0.162863
2.98636 14.91941 10.17698 -0.094393 1.772033 1.632937
7.85378 10.28012 4.29204 -0.310726 -1.229165 1.131010
8.47526 11.45722 5.33257 -1.299037 -0.109034 1.565001
9.16854 11.39311 3.75433 -0.408822 -1.699687 -0.050155
9.56789 2.38361 3.75497 -0.092335 -0.888808 -0.966489
8.81936 1.83879 2.21205 0.674559 0.197322 0.759127
8.44299 3.46755 3.01216 0.592626 0.029949 -0.153231
6.93039 15.50169 7.13272 -1.490687 0.679809 1.470313
7.35055 14.05977 5.84829 -0.445539 -0.458441 0.164941
6.95415 15.45562 5.73694 -0.168793 0.178892 -0.239175
12.62786 1.13013 2.11752 -0.433648 -0.085988 -0.460961
10.94251 1.31044 1.50985 -1.152316 0.367045 0.460471
11.90037 16.89712 1.02012 -0.108944 -0.101530 -0.110905
13.01923 6.06775 3.96343 -3.473233 0.106914 -1.682979
12.88142 6.76971 5.72345 -3.139969 0.596744 1.057721
11.45344 6.68860 4.68260 -0.778376 -0.520961 0.095821
14.07772 8.27279 9.96292 0.957353 0.601220 -0.676391
12.91372 7.42823 10.97227 -0.417426 -0.412424 -0.401125
14.23825 6.55441 10.21742 0.785773 -0.836949 0.331996
13.39850 10.09768 12.41148 -0.909626 -0.587045 -1.495053
13.81912 8.56955 11.63339 0.252645 -0.804534 0.983570
14.50322 9.99530 10.99289 -0.123009 0.359098 -1.791174
2.24445 4.21922 14.45759 -0.455908 -0.298883 0.340754
2.88909 3.59051 16.01943 0.245669 -0.125937 0.065283
1.26165 3.17883 15.50850 -0.971246 -0.271831 -0.177489
1.36810 7.62623 10.53103 -0.383275 -0.087303 0.351554
16.73740 8.35316 10.68418 -0.210211 -0.136053 0.029118
1.01868 9.06877 9.65967 -0.422680 -0.643952 0.491850
7.85457 5.12781 6.47973 -0.045879 -1.809741 -2.758505
7.69501 4.23468 8.15180 0.071976 -2.386495 0.539755
9.45934 4.53573 7.38517 0.951087 -2.916503 -1.401307
5.64044 11.03332 16.39712 0.247877 -2.457795 -0.321883
7.35606 10.33762 16.43578 0.160850 -1.587426 -0.608128
5.95197 9.30000 16.06181 -0.212615 -0.586708 -0.487491
8.72887 15.97422 1.80660 -0.092481 -0.271700 -0.427034
8.67831 0.00732 3.19992 0.320333 0.055809 -0.756862
8.22923 15.31298 3.36814 0.468242 -0.500297 -0.155347
9.01598 16.91662 4.71175 0.740079 -0.316920 0.572513
7.40755 16.14759 4.49779 0.147072 0.598514 0.675731
7.81289 0.05677 5.97347 0.077513 0.236469 0.599745
4.82754 6.32210 9.81963 0.224686 -0.587368 0.438787
4.45741 7.88535 9.12504 -0.315318 -0.046117 0.212875
3.67026 7.34370 10.68450 0.124040 0.193483 -0.048818
1.42449 2.08912 11.67308 0.338916 0.171692 -0.203058
1.62517 3.35474 12.84505 0.097722 -0.315070 -0.771503
0.28421 3.45085 11.61722 0.037417 -0.541600 -0.572901
6.56657 6.90114 14.04866 0.678051 0.035325 -0.628005
7.45626 7.52076 12.51532 0.690469 -0.627859 0.718271
7.42300 5.85714 12.89819 0.138901 -1.638692 -0.433565
-----------------------------------------------------------------------------------
total drift: 0.037352 0.037698 -0.049965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.8585265273 eV
energy without entropy= -1804.8194587722 energy(sigma->0) = -1804.84550394
d Force = 0.6490058E-01[ 0.648E-01, 0.650E-01] d Energy = 0.6490854E-01-0.796E-05
d Force =-0.9058233E-02[-0.924E-02,-0.887E-02] d Ewald =-0.9058372E-02 0.139E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.55E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 197 -------------------------------------------
--------------------------------------------
Iteration 197( 1) number of electron 1312.0000255 magnetization
--------------------------------------------
Iteration 197( 2) number of electron 1312.0000255 magnetization
--------------------------------------------
Iteration 197( 3) number of electron 1312.0000255 magnetization
--------------------------------------------
Iteration 197( 4) number of electron 1312.0000255 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -534.7362897 -508.9259967 -545.6184649 -5.3617119 -4.6174410 36.4811894
in kB -174.3827317 -165.9657428 -177.9315154 -1.7485067 -1.5057926 11.8968725
external PRESSURE = -172.7599967 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.16 kB
total pressure = -168.60 kB
Total+kin. -170.170 -161.456 -174.182 -2.282 -1.104 12.044
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12537 1.33594 16.78626 0.164593 -0.592668 0.016110
4.13427 1.63272 6.54969 -2.053845 -0.828933 -1.322965
1.37581 3.74541 1.97377 -1.147788 -0.289831 -0.670400
4.15698 4.05827 4.13392 0.961248 0.471341 1.298664
1.77538 1.76836 8.62067 -0.043253 0.932241 0.075719
4.08609 1.03096 14.66418 -0.915410 -0.746046 -1.328185
2.40403 4.12673 10.64607 0.813161 1.006928 -1.690584
4.57383 3.98544 13.02960 0.318069 -0.049343 -0.394415
1.39731 5.47896 16.38987 -1.169112 1.060791 0.648615
4.99769 5.44330 6.84091 -2.559242 1.553985 -1.107959
0.97807 10.59960 2.66104 -0.638589 -0.118995 2.290335
3.99610 10.73518 3.83891 -1.188753 1.003339 -1.823533
2.63299 6.35087 8.69402 0.752192 -2.468897 -0.125259
3.99965 6.59846 15.27447 -0.777991 0.272123 0.477964
1.39500 9.61686 12.04222 1.229039 -0.635708 1.765537
4.21367 9.19112 13.34219 -0.241363 0.343967 -0.709896
1.24055 13.26276 0.27270 -0.181710 1.185889 -0.993264
4.01182 13.25797 5.88084 -1.395498 -0.485741 -0.197461
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13.39815 10.09771 12.41149 -0.906751 -0.587887 -1.498462
13.81940 8.56977 11.63364 0.252532 -0.810300 0.983218
14.50296 9.99531 10.99274 -0.118438 0.362168 -1.791019
2.24431 4.21936 14.45758 -0.454709 -0.298953 0.339672
2.88898 3.59062 16.01952 0.247508 -0.126793 0.065166
1.26164 3.17885 15.50843 -0.971830 -0.272593 -0.177413
1.36817 7.62628 10.53068 -0.384250 -0.086435 0.353638
16.73735 8.35301 10.68408 -0.208941 -0.135707 0.029228
1.01871 9.06859 9.65967 -0.422861 -0.641314 0.490855
7.85430 5.12755 6.47903 -0.038334 -1.811382 -2.746020
7.69484 4.23384 8.15188 0.079775 -2.377636 0.533028
9.46006 4.53529 7.38477 0.936650 -2.910338 -1.399541
5.64003 11.03306 16.39682 0.254012 -2.458923 -0.319552
7.35607 10.33739 16.43549 0.158298 -1.585973 -0.607315
5.95182 9.29975 16.06203 -0.212130 -0.585767 -0.486433
8.72893 15.97426 1.80657 -0.093668 -0.271824 -0.426586
8.67854 0.00721 3.19970 0.320999 0.059378 -0.753121
8.22923 15.31301 3.36803 0.468163 -0.500899 -0.154342
9.01596 16.91653 4.71205 0.741661 -0.317593 0.570696
7.40739 16.14763 4.49782 0.147693 0.597803 0.675096
7.81277 0.05677 5.97348 0.076813 0.236338 0.601892
4.82752 6.32214 9.81971 0.226791 -0.589703 0.438999
4.45734 7.88514 9.12481 -0.314810 -0.044723 0.213909
3.67017 7.34360 10.68456 0.124838 0.194244 -0.049881
1.42448 2.08910 11.67323 0.339304 0.173034 -0.204640
1.62559 3.35445 12.84499 0.094905 -0.312769 -0.772625
0.28439 3.45093 11.61713 0.037194 -0.541305 -0.571602
6.56666 6.90117 14.04886 0.677373 0.036198 -0.630024
7.45673 7.52040 12.51506 0.687688 -0.626447 0.719475
7.42294 5.85718 12.89827 0.138709 -1.643712 -0.434423
-----------------------------------------------------------------------------------
total drift: 0.039761 0.035073 -0.049179
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.9236676185 eV
energy without entropy= -1804.8847479893 energy(sigma->0) = -1804.91069441
d Force = 0.6516181E-01[ 0.651E-01, 0.652E-01] d Energy = 0.6514109E-01 0.207E-04
d Force =-0.9081626E-02[-0.927E-02,-0.890E-02] d Ewald =-0.9081897E-02 0.271E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.55E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 198 -------------------------------------------
--------------------------------------------
Iteration 198( 1) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 198( 2) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 198( 3) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 198( 4) number of electron 1312.0000254 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -534.8468425 -509.0118215 -545.7385103 -5.3665762 -4.6340541 36.4365062
in kB -174.4187840 -165.9937311 -177.9706634 -1.7500930 -1.5112104 11.8823009
external PRESSURE = -172.7943929 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.17 kB
total pressure = -168.62 kB
Total+kin. -170.192 -161.465 -174.211 -2.287 -1.108 12.031
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12539 1.33588 16.78627 0.163913 -0.591769 0.016368
4.13423 1.63271 6.54970 -2.051161 -0.827056 -1.321541
1.37577 3.74538 1.97377 -1.146680 -0.289420 -0.669410
4.15697 4.05827 4.13389 0.962252 0.471952 1.299072
1.77538 1.76837 8.62072 -0.043299 0.931965 0.076081
4.08604 1.03095 14.66419 -0.914747 -0.745664 -1.327858
2.40404 4.12669 10.64605 0.814064 1.008670 -1.691870
4.57376 3.98546 13.02955 0.318694 -0.048804 -0.393962
1.39732 5.47895 16.38992 -1.168611 1.060102 0.647938
4.99771 5.44328 6.84087 -2.560959 1.556951 -1.108795
0.97805 10.59962 2.66104 -0.638545 -0.117245 2.290433
3.99612 10.73520 3.83892 -1.190511 1.002527 -1.823436
2.63301 6.35091 8.69403 0.752232 -2.470384 -0.125282
3.99966 6.59849 15.27446 -0.778937 0.270723 0.477263
1.39495 9.61683 12.04219 1.230397 -0.635128 1.765950
4.21368 9.19108 13.34222 -0.241007 0.344197 -0.711451
1.24053 13.26275 0.27268 -0.183213 1.185151 -0.991428
4.01185 13.25795 5.88081 -1.395904 -0.486078 -0.197160
1.52398 15.85437 2.12375 -0.291798 0.214934 -0.086442
4.09766 16.17233 4.30006 -0.293182 0.074842 -0.399640
1.48996 12.63322 7.77186 -0.654686 -0.255771 -3.188622
3.63527 12.44898 15.00144 -1.608296 -0.879787 -1.435518
1.20700 16.34059 10.87248 -2.811422 2.516772 2.537495
3.83074 15.29952 12.83580 -0.636154 -0.138099 0.240194
6.87431 1.21321 16.74812 0.894385 -0.867442 0.177441
8.16585 2.78376 6.40351 1.783902 -4.815108 -1.378749
7.01205 3.81004 2.00216 -0.587986 0.294925 -0.982149
10.05518 4.15640 4.24581 0.607210 -0.107886 -0.382393
6.64597 1.48637 8.77708 0.929620 -1.074818 1.217953
9.64078 1.56231 14.56427 0.065823 0.092125 -0.366318
7.18935 3.98556 11.03508 0.115268 -0.644670 0.461144
9.98039 4.17261 12.52794 0.283471 0.353414 0.197966
6.73075 6.66299 0.02270 0.716665 -0.268536 0.606246
9.77627 6.67733 6.79523 1.703189 2.740374 -0.181046
6.05675 9.64872 1.45850 -2.137645 -1.519355 0.329562
10.02078 9.58407 5.21177 1.048605 -0.455584 0.488146
7.09503 6.38623 8.93127 -1.813201 1.465046 1.265816
8.98588 7.02993 14.35840 2.054176 -0.067919 0.732863
6.78145 9.00654 11.19212 2.112932 0.136361 0.639486
9.74203 9.99786 12.45220 0.116131 -0.282906 -0.539905
8.04886 13.04859 15.67105 2.409465 1.034753 -0.835545
10.01595 12.21711 6.77058 0.419815 -0.239728 2.745342
6.37679 16.55783 2.34522 -1.513906 0.401021 -1.319427
7.28184 1.58725 4.11747 -1.941190 -0.098776 0.021870
7.09360 13.60968 7.76635 0.349836 -1.796955 1.814024
10.46677 13.17420 13.93613 0.093046 -0.235934 0.286606
6.58052 15.69717 10.38881 0.736632 -0.901285 -0.449023
9.59208 15.91832 12.30804 0.443938 -0.342626 0.019499
12.48508 1.94930 16.77997 0.845372 1.001175 -1.361291
16.02723 1.43684 6.61556 0.290507 -0.101966 0.300426
12.97055 4.36858 2.17018 -0.663758 -0.465211 -1.617815
15.86324 3.83930 4.27480 1.274932 -0.265867 0.297891
13.44023 1.47023 8.94849 1.354725 0.177930 2.352503
15.24558 1.38123 14.75822 -0.709987 -0.514902 0.058819
12.79657 4.42660 10.67379 -0.667520 0.420363 -0.277513
14.98526 4.45631 13.25825 -2.329954 0.692962 0.242377
13.59316 7.26305 1.11699 0.635740 -0.898240 1.185753
15.95793 6.65253 5.90915 4.189625 0.591146 0.222102
12.95709 8.58125 4.06210 0.046272 4.053092 -2.364059
15.87766 9.80004 4.92931 0.566759 -0.305677 -0.986613
12.46557 7.05739 8.59692 -3.954609 2.334511 2.475741
15.51268 6.68359 15.65084 -0.398237 -0.345702 0.214404
12.18813 9.87617 10.26879 -2.320734 0.310438 -2.880315
16.31653 9.70844 14.26877 2.174004 -1.303523 2.277277
13.00992 13.74147 15.99013 1.280476 0.152800 -1.192834
15.55969 12.86862 6.47570 0.212578 0.654472 -0.034699
14.10315 14.92426 1.83984 0.216787 0.853327 -0.589577
16.05356 15.63964 4.31887 0.023448 -0.275971 -1.124510
12.71078 12.95886 8.67553 -0.659236 0.017934 0.365060
15.95873 12.85754 15.13131 0.275678 -0.366799 0.267115
12.74417 15.72319 10.85377 0.367391 0.543862 0.262924
15.55677 15.38950 12.82231 0.336144 -0.045117 -1.032577
0.33823 16.97302 1.02710 3.882300 0.421331 -0.166449
3.19789 3.00347 5.51304 3.767134 -1.142486 -0.585932
2.25719 2.50772 0.79396 -4.021849 -0.411911 0.838361
4.97326 5.57261 4.98678 -1.480327 -2.650749 1.914099
5.55853 2.98803 3.19785 -1.197487 6.958035 -0.469376
2.81848 0.57840 7.54324 0.214830 4.136319 0.324825
0.40416 2.59317 7.47971 0.053953 -3.870008 0.543255
0.91636 1.09970 10.22046 2.070981 -2.453741 -2.758114
3.98575 2.09301 12.98066 1.307542 1.950221 3.146809
3.04123 3.05387 9.23799 -3.830667 -0.945537 1.378255
4.06660 4.69485 14.77809 3.033171 3.310457 -3.323692
6.49126 4.10821 12.84286 -2.855895 -0.741262 -3.223157
3.80288 4.98165 11.62973 -0.725457 -3.937211 1.394864
2.19126 0.49628 15.28535 1.364565 2.505476 1.926266
16.54484 2.37162 15.98838 0.189454 -3.997606 -0.818213
0.42553 4.96792 0.90962 3.857753 -1.197066 -0.680310
4.81758 12.47358 4.30709 -3.001011 -1.135493 2.262866
4.24576 10.17616 1.99279 3.657672 0.760931 2.686200
2.09279 10.81491 4.20556 1.895690 -0.921812 -3.797991
3.25040 5.11173 7.45223 2.542764 3.266925 0.839658
1.46553 5.48734 9.85818 3.711139 -1.074141 -0.724913
3.10348 7.78164 14.06529 4.668300 0.009890 1.173210
4.72256 10.71585 14.65791 -3.499286 -0.012939 -2.338681
5.83458 8.27208 12.69171 -3.187179 4.595985 -1.855283
3.28435 9.89026 11.90799 -1.502789 -2.147363 3.583145
2.90921 6.54788 16.79611 -0.181571 -1.641249 -3.774152
0.31375 6.41640 15.16866 -1.787307 -0.524517 4.484957
3.34149 15.06077 5.60845 3.094363 -1.119625 -2.334407
2.45074 14.64521 0.89931 -3.938080 -0.157501 1.277312
5.13613 0.54341 5.29152 -4.356162 -0.972222 1.289212
5.28096 15.28293 3.14878 -0.472684 3.804285 1.079378
2.75572 0.00998 3.15002 0.348435 -3.832009 0.312386
2.35951 12.28421 6.13445 2.016810 2.975034 2.721817
16.83942 13.64423 7.62835 1.013022 -3.297679 -1.867502
3.09615 13.45269 13.37619 2.173275 1.439344 1.648962
4.92252 16.28532 14.17299 -3.772735 1.286804 -1.775385
4.86324 14.87285 11.14607 0.958008 2.190065 1.759645
2.21415 16.42159 12.53668 1.376444 -2.310370 -2.502990
2.05830 11.95427 16.04345 2.196660 3.622009 0.397362
16.70798 14.03592 16.42624 1.584941 -3.907676 -1.233639
6.17309 16.63576 0.51834 1.156669 3.137414 1.990652
9.56052 2.59802 5.26807 -0.706384 2.911167 4.092752
7.90224 2.31465 1.09006 -5.057395 0.412914 -4.143020
10.90782 5.49830 5.57511 -3.869307 -1.016193 0.433187
11.54364 3.33460 3.09567 0.799424 3.583960 0.247412
8.43465 4.95494 3.12513 0.270972 0.113931 0.304637
8.18514 1.43861 7.69807 -3.175501 2.403647 0.033345
5.29618 2.53810 7.91094 -1.869714 -9.924784 2.826762
5.98636 16.77280 8.90803 2.364759 1.267526 2.545934
8.83044 2.87158 13.43085 4.041919 -0.037692 0.444927
7.17869 2.09440 10.55978 -1.178734 2.847168 -2.621393
10.41293 5.75128 13.71895 -2.965535 -0.767601 -1.089885
11.67329 3.32022 11.87484 -1.222397 3.758832 -0.888324
8.97278 4.70403 11.01705 -2.114637 -2.570420 2.885331
8.15839 0.52481 15.38298 0.560215 3.893938 0.860619
6.13788 4.84019 0.50682 2.488836 2.215792 1.328291
8.95384 7.96186 5.66942 3.790119 0.310978 1.409077
6.46293 7.75927 1.65053 -0.227592 1.177215 -3.369864
10.80127 10.47368 6.66875 -2.641641 1.635978 -2.123666
11.26586 9.37672 3.68651 1.122986 -1.103607 3.889033
8.47489 5.59053 7.82255 1.291283 13.274067 6.789342
5.79153 7.00318 7.72232 1.643669 -3.561242 0.084013
6.13950 4.99987 9.87370 4.271707 -0.047623 1.174243
9.69378 8.94767 14.21248 -0.932067 -1.394315 -2.568814
7.89324 7.70083 10.21505 -3.528079 -0.227859 -0.701854
10.89326 11.70111 12.64845 -2.821915 -0.289592 2.324286
10.59770 9.01067 11.05134 0.983514 3.894892 1.723899
7.91807 10.46017 11.85683 1.489020 -3.937417 -0.070646
8.63097 6.65399 16.33569 -2.958877 0.839540 -1.846810
5.69554 7.35603 15.60543 -2.104078 -3.053896 2.268361
6.71701 2.66781 5.43046 4.159751 -2.657891 -1.840042
5.96214 1.14410 3.00518 2.952849 -6.003607 -0.650728
8.22147 12.01782 7.51583 1.085027 3.288740 -0.734260
5.12367 13.11543 7.61104 1.592818 0.577048 -2.604357
9.08706 14.33721 13.26499 4.292969 1.362250 -1.158926
7.57127 14.23193 9.61756 -3.140180 1.699850 -1.733284
10.64443 0.24122 13.45831 -4.034120 0.170395 0.020407
10.75716 15.36989 10.80271 1.575304 1.736599 3.048300
7.79924 16.72953 11.66670 0.771974 -3.529431 -1.273412
9.76592 12.43552 15.46383 -1.978321 2.093620 -2.981476
14.92112 2.59108 5.48753 3.771931 0.320278 -0.251370
13.57371 3.43455 0.49362 -3.126152 -0.769279 1.859347
16.95154 5.10656 5.28708 -3.636447 0.007810 -0.966153
0.11459 2.79262 3.14617 -0.227561 3.907529 -0.083302
14.55242 4.95289 3.27623 -0.700185 -3.977191 -0.992554
14.96968 0.53984 8.06334 -0.792680 3.740284 -1.403669
13.04161 0.65962 10.66089 0.516667 -2.357008 -2.961359
14.62401 2.52503 13.27587 2.044624 1.684454 2.899234
13.76999 3.39060 9.23024 -2.124412 -1.827405 2.392986
14.33313 5.37060 14.80990 3.254346 0.851232 -1.188280
14.17390 5.35368 11.70566 -1.150030 -4.246079 1.364518
13.59149 0.74875 15.68644 1.474769 3.863147 0.025694
10.82796 2.62402 15.86540 0.700550 -3.200136 -1.188579
12.24287 6.00500 1.66669 4.160603 -0.902571 0.476732
16.88145 8.33827 5.74029 -3.990801 0.367100 -1.703091
14.01940 8.52786 2.48478 -3.190527 -2.562676 0.573105
16.57957 11.57847 5.45156 -3.679465 -1.022073 1.463460
16.25485 9.74283 3.09612 2.544300 1.859900 3.250616
13.96046 9.60169 5.33410 1.520751 -1.412669 -3.218332
10.72998 7.61453 8.16425 -0.455960 -3.522611 -3.668236
11.62581 5.77012 9.82051 3.122831 -2.650547 0.001006
15.02878 8.54218 15.24410 4.062670 -1.137391 -1.509841
12.60502 9.01890 8.58949 -0.821236 0.840105 3.138315
16.92142 11.20037 15.34061 -3.805527 0.307635 -2.414394
0.84650 8.80282 13.65238 -2.196061 3.261200 -1.336165
15.20508 6.41777 0.51415 -2.672185 2.492620 -2.201504
14.84055 14.33817 5.32057 3.533237 -0.560262 0.602081
13.96467 15.19967 16.93017 -1.466480 -2.700535 1.218126
16.95379 0.05670 5.49098 -3.497377 0.024223 0.086177
0.48565 14.74693 3.40861 -0.404472 4.064409 -0.516544
15.00298 16.35131 2.83651 0.293299 -3.417788 1.022318
14.04163 11.93907 7.52503 0.561796 3.639315 0.103005
11.17291 13.54616 7.61903 0.711372 -3.936189 0.269647
11.95967 11.85848 10.15430 2.106590 -1.224900 -3.116007
16.20280 13.58350 13.33265 -1.794194 2.188629 2.803809
13.62782 14.61538 9.41954 -3.519633 -1.052719 1.207071
16.26631 16.78822 14.08026 -3.375695 0.447891 -0.966937
16.34704 15.65431 11.05667 1.866189 0.653022 3.607208
13.54069 15.32593 12.63477 2.467264 0.914034 -3.190661
14.17093 12.39269 15.48291 1.831695 3.631793 -0.035897
12.02775 14.28313 14.40075 -1.301317 -3.083165 1.977459
2.78396 4.86477 2.92376 -0.307800 -2.549345 0.258344
0.65844 12.32995 1.86325 0.561159 0.487049 -0.335781
5.25681 2.11422 15.97997 0.123578 -2.222984 -0.061841
6.02143 3.96737 7.16722 -3.360136 4.685046 -0.265637
0.61581 11.31250 11.92880 4.438339 0.202230 -1.101569
4.66908 13.55889 16.05876 0.148876 0.185488 0.315526
2.13443 15.34448 9.62417 -1.205313 5.084702 1.195049
8.75146 10.79084 4.58289 0.957197 -3.859300 0.471889
8.65591 2.40994 3.14211 -0.515835 -3.080304 -0.190386
7.56337 14.92826 6.49823 1.573193 -2.213425 0.336041
11.91474 0.96184 1.27375 1.724273 -0.161140 -0.544249
12.54652 6.83070 4.65611 -7.378023 4.597908 -2.476042
13.56380 7.36605 10.09888 0.239244 -1.333220 -0.620378
13.63703 9.58040 11.42884 -3.860534 1.446728 0.857604
2.01827 3.93340 15.48867 -0.785892 1.297658 0.280207
0.80483 8.56657 10.61071 0.944629 -0.329808 0.972528
8.30711 4.36484 7.22002 3.334369 -2.065473 -0.879816
6.30923 10.13221 16.65596 -2.862096 -3.067764 -1.202418
8.18207 16.18444 2.73063 -0.218344 -1.313502 -3.393620
7.96815 16.99254 4.91275 -1.398105 2.277581 1.549185
4.06245 7.05238 9.70170 -2.086136 0.034561 -0.274973
1.31115 3.17034 11.79766 2.181195 -1.245619 -0.451952
7.41712 6.79907 13.35068 1.842679 0.876648 1.387836
4.87181 9.23927 5.07721 -1.636288 -0.104920 1.146888
2.03389 9.36807 1.27837 -1.715434 -1.534630 0.416317
15.50644 6.31037 7.96886 0.122511 -0.402956 0.602134
1.59225 7.89362 7.66953 -0.871262 -1.230987 -0.290054
1.01688 10.76772 8.69414 -0.314341 0.803260 -0.568139
2.84935 13.68596 9.02940 3.061195 -6.494323 -2.790708
7.43335 10.75521 2.64635 -1.791344 -1.073781 -2.722713
7.04553 11.97154 0.18911 2.248182 4.810369 1.805153
9.76946 12.84130 4.73716 4.294881 5.803546 0.746284
8.09400 15.12982 16.16785 1.371056 -0.961464 0.562140
15.14058 13.10798 2.18436 0.892765 0.776207 -1.215609
5.32590 9.80731 9.85318 -0.176509 1.040589 0.572821
7.01359 12.78963 13.82169 -0.755141 -2.234176 -0.216127
12.11691 14.73237 2.60640 -0.559491 2.224396 0.752068
11.72554 1.30867 7.69536 0.730192 0.122560 -1.249628
0.09964 4.74880 13.15959 -3.023098 1.555285 1.608115
14.18335 6.67619 4.84409 12.177657 -0.897066 1.353840
15.30442 10.50497 12.58251 -0.415830 0.909004 4.781225
12.78675 8.35410 16.47437 0.920347 0.653161 0.010777
11.62706 12.90034 0.35427 0.232790 0.092309 0.504090
3.25949 5.44722 2.14943 0.628784 0.129443 -0.648886
1.71626 12.45142 2.10496 1.443608 -0.661714 -0.275512
4.61904 2.40026 16.84593 0.137202 -0.229985 -0.264109
2.21655 5.58445 3.49583 -0.465898 0.248687 0.696487
0.29382 11.64035 1.10182 0.298400 -1.047978 -1.181015
5.56809 3.01297 15.45876 0.157481 0.310977 -0.231405
6.09172 8.98360 4.64932 0.746671 0.242386 -0.738219
2.26075 10.11264 0.18723 -0.253245 0.783410 -0.040171
15.02311 7.48458 8.52541 0.659758 -0.237436 -1.043557
2.44508 8.88050 7.40957 0.880912 -0.094205 0.060024
2.04600 10.48293 9.57070 -0.055824 1.016957 -0.792910
3.99511 12.95067 9.12119 0.557709 -1.350035 -0.684361
6.92205 12.01708 2.86998 -0.320150 -0.656163 -0.003526
7.27933 12.55733 1.33512 1.155206 2.621559 0.583454
8.51412 13.23234 4.53332 -0.363358 -0.022657 0.334954
6.97695 15.67892 15.68254 -0.356382 -0.746051 -0.421633
14.44660 12.31306 2.94540 -1.421382 -0.280917 0.849126
5.89157 10.04282 8.65152 0.821952 -0.155396 0.140464
6.85742 13.92112 13.15050 0.287075 0.878157 0.307360
11.95184 13.48895 3.04550 0.630089 -0.486806 -0.018777
10.65127 1.01605 8.42807 -0.007522 -0.126541 0.904806
0.31632 5.84965 12.42880 -0.538176 0.369228 -0.214103
13.56373 5.51055 5.14033 3.494910 -1.926583 1.748720
16.00923 10.26323 11.51858 0.809092 -0.707103 -0.365487
11.50597 8.08674 16.35424 -1.129872 -0.732384 0.565980
11.74934 11.56606 0.26680 0.368148 -0.289677 -0.737497
6.95283 4.05941 6.71075 -1.524820 0.454473 -0.766914
6.02858 3.81354 8.24589 0.938154 2.098562 0.612506
5.55184 3.12486 6.63556 -0.082240 2.053640 -2.137308
0.00819 11.47534 12.73798 -0.741349 1.121685 1.745155
1.40006 12.07315 11.96589 0.441303 0.248774 -0.125694
0.07188 11.43385 11.02194 -0.322594 0.419079 -0.919162
5.74277 13.51924 15.74986 -1.199817 0.296686 0.069715
4.29326 14.60581 16.04430 0.021925 -0.459494 -0.178940
4.61228 13.20249 0.10148 -0.074256 0.094965 -0.126538
1.47268 14.60473 9.19272 -2.347703 1.192537 0.493842
2.52346 16.02384 8.84146 -0.099869 0.057544 0.166432
2.98644 14.92054 10.17804 -0.104137 1.767273 1.618566
7.85370 10.28003 4.29274 -0.309026 -1.230040 1.127266
8.47503 11.45674 5.33233 -1.298259 -0.098523 1.574961
9.16859 11.39303 3.75449 -0.409251 -1.700245 -0.049645
9.56794 2.38318 3.75493 -0.092361 -0.890440 -0.965031
8.81956 1.83824 2.21205 0.672907 0.202079 0.760378
8.44391 3.46779 3.01283 0.586533 0.027281 -0.159802
6.93025 15.50155 7.13276 -1.488608 0.676060 1.466827
7.35053 14.05915 5.84848 -0.445014 -0.451218 0.168955
6.95396 15.45567 5.73666 -0.161993 0.172239 -0.231387
12.62824 1.13008 2.11753 -0.437527 -0.086366 -0.464542
10.94275 1.31084 1.50946 -1.155884 0.367717 0.462700
11.90037 16.89706 1.02000 -0.109184 -0.098621 -0.109808
13.01833 6.06729 3.96264 -3.465390 0.112078 -1.665596
12.88019 6.77034 5.72409 -3.127791 0.589167 1.047821
11.45285 6.68845 4.68294 -0.782700 -0.521692 0.100058
14.07767 8.27243 9.96291 0.962352 0.611428 -0.676615
12.91334 7.42816 10.97213 -0.415270 -0.410379 -0.401602
14.23795 6.55426 10.21773 0.788717 -0.839761 0.331289
13.39780 10.09774 12.41151 -0.903937 -0.588474 -1.501361
13.81967 8.56999 11.63389 0.252407 -0.816164 0.982868
14.50270 9.99532 10.99260 -0.113688 0.365276 -1.791013
2.24417 4.21949 14.45756 -0.453503 -0.299000 0.338639
2.88887 3.59073 16.01960 0.249360 -0.127637 0.065021
1.26163 3.17888 15.50836 -0.972355 -0.273350 -0.177353
1.36824 7.62632 10.53032 -0.385239 -0.085556 0.355737
16.73729 8.35287 10.68397 -0.207636 -0.135353 0.029346
1.01875 9.06841 9.65967 -0.423050 -0.638727 0.489901
7.85402 5.12728 6.47832 -0.031400 -1.812396 -2.734060
7.69468 4.23300 8.15196 0.087528 -2.368824 0.526698
9.46079 4.53484 7.38437 0.922374 -2.904349 -1.397573
5.63963 11.03279 16.39652 0.259146 -2.459654 -0.317044
7.35607 10.33715 16.43520 0.157403 -1.584312 -0.606565
5.95166 9.29950 16.06226 -0.211321 -0.585006 -0.486291
8.72899 15.97430 1.80655 -0.094747 -0.271971 -0.426100
8.67877 0.00710 3.19948 0.321784 0.062935 -0.749310
8.22924 15.31303 3.36792 0.468083 -0.501482 -0.153378
9.01593 16.91644 4.71235 0.743362 -0.318245 0.568801
7.40723 16.14768 4.49786 0.148073 0.596890 0.674314
7.81265 0.05678 5.97349 0.076053 0.236248 0.604244
4.82751 6.32218 9.81978 0.228904 -0.592056 0.439225
4.45728 7.88493 9.12458 -0.314305 -0.043360 0.214966
3.67009 7.34350 10.68462 0.125613 0.194974 -0.050910
1.42447 2.08908 11.67338 0.339203 0.173988 -0.206072
1.62600 3.35417 12.84493 0.092512 -0.310470 -0.773195
0.28457 3.45101 11.61704 0.035618 -0.540702 -0.570622
6.56674 6.90120 14.04907 0.676575 0.037087 -0.631928
7.45719 7.52004 12.51481 0.684890 -0.624922 0.720571
7.42287 5.85722 12.89835 0.138511 -1.648812 -0.435330
-----------------------------------------------------------------------------------
total drift: 0.035748 0.038083 -0.051140
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1804.9890877973 eV
energy without entropy= -1804.9509788932 energy(sigma->0) = -1804.97638483
d Force = 0.6542106E-01[ 0.654E-01, 0.655E-01] d Energy = 0.6542018E-01 0.879E-06
d Force =-0.9114815E-02[-0.930E-02,-0.893E-02] d Ewald =-0.9115119E-02 0.304E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.55E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 199 -------------------------------------------
--------------------------------------------
Iteration 199( 1) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 199( 2) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 199( 3) number of electron 1312.0000254 magnetization
--------------------------------------------
Iteration 199( 4) number of electron 1312.0000254 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -534.8928986 -509.0771672 -545.7916481 -5.3699106 -4.6525768 36.4249083
in kB -174.4338034 -166.0150410 -177.9879922 -1.7511804 -1.5172508 11.8785187
external PRESSURE = -172.8122789 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.19 kB
total pressure = -168.63 kB
Total+kin. -170.193 -161.467 -174.219 -2.292 -1.111 12.029
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12540 1.33581 16.78629 0.163196 -0.591939 0.016709
4.13419 1.63270 6.54971 -2.048469 -0.825639 -1.319341
1.37572 3.74535 1.97377 -1.146077 -0.289668 -0.668588
4.15695 4.05828 4.13386 0.964120 0.471363 1.299342
1.77538 1.76838 8.62077 -0.043747 0.932117 0.075461
4.08599 1.03094 14.66419 -0.914187 -0.745520 -1.327913
2.40404 4.12665 10.64604 0.815189 1.009976 -1.693150
4.57370 3.98547 13.02950 0.319239 -0.048261 -0.393709
1.39733 5.47894 16.38996 -1.168293 1.060089 0.646320
4.99772 5.44325 6.84083 -2.562424 1.559750 -1.108663
0.97804 10.59964 2.66105 -0.638796 -0.114494 2.289945
3.99613 10.73522 3.83892 -1.192727 1.002067 -1.823975
2.63304 6.35095 8.69404 0.752241 -2.471668 -0.125004
3.99968 6.59852 15.27446 -0.779141 0.269726 0.476304
1.39490 9.61680 12.04216 1.231913 -0.634540 1.766557
4.21369 9.19105 13.34224 -0.240994 0.344843 -0.712911
1.24050 13.26274 0.27266 -0.184718 1.184217 -0.988921
4.01188 13.25794 5.88078 -1.396587 -0.486245 -0.197424
1.52394 15.85436 2.12372 -0.292086 0.212188 -0.085843
4.09758 16.17231 4.30005 -0.293633 0.075195 -0.400305
1.48998 12.63322 7.77181 -0.657387 -0.254655 -3.188023
3.63532 12.44901 15.00144 -1.610568 -0.881414 -1.435511
1.20701 16.34060 10.87248 -2.812850 2.517659 2.539192
3.83068 15.29958 12.83583 -0.635878 -0.139204 0.240047
6.87426 1.21322 16.74814 0.895606 -0.867533 0.177236
8.16586 2.78372 6.40347 1.785324 -4.813484 -1.376192
7.01205 3.81001 2.00213 -0.586534 0.294730 -0.981260
10.05515 4.15640 4.24579 0.608106 -0.107513 -0.381707
6.64592 1.48635 8.77713 0.928540 -1.072102 1.215660
9.64074 1.56235 14.56426 0.065736 0.091949 -0.365777
7.18934 3.98557 11.03509 0.115080 -0.644926 0.461160
9.98043 4.17260 12.52793 0.283033 0.353763 0.198094
6.73075 6.66300 0.02271 0.716349 -0.268931 0.606318
9.77626 6.67738 6.79522 1.700557 2.736936 -0.179855
6.05672 9.64871 1.45853 -2.137048 -1.518034 0.328617
10.02076 9.58407 5.21183 1.049770 -0.455974 0.487408
7.09502 6.38624 8.93134 -1.812084 1.463078 1.263422
8.98583 7.02991 14.35843 2.054642 -0.068134 0.732720
6.78146 9.00652 11.19211 2.111399 0.136953 0.640161
9.74205 9.99782 12.45214 0.115494 -0.282361 -0.539561
8.04888 13.04859 15.67110 2.409590 1.035504 -0.836230
10.01594 12.21713 6.77068 0.419061 -0.239721 2.742389
6.37677 16.55783 2.34522 -1.512147 0.400903 -1.319280
7.28185 1.58727 4.11748 -1.939998 -0.101140 0.021188
7.09358 13.60961 7.76636 0.349793 -1.796350 1.813866
10.46680 13.17424 13.93608 0.093916 -0.235721 0.288242
6.58056 15.69721 10.38880 0.736625 -0.901452 -0.447977
9.59206 15.91829 12.30806 0.444271 -0.342768 0.020132
12.48508 1.94930 16.77994 0.845285 0.999955 -1.360235
16.02727 1.43682 6.61554 0.290728 -0.103428 0.299868
12.97051 4.36856 2.17015 -0.664218 -0.466065 -1.617252
15.86323 3.83930 4.27482 1.274320 -0.266582 0.298594
13.44026 1.47021 8.94846 1.354015 0.177783 2.351249
15.24558 1.38122 14.75818 -0.710725 -0.514789 0.059112
12.79656 4.42664 10.67378 -0.667942 0.419662 -0.278389
14.98524 4.45629 13.25826 -2.328186 0.693115 0.242680
13.59322 7.26307 1.11702 0.635050 -0.897461 1.185744
15.95797 6.65258 5.90918 4.189545 0.592084 0.222627
12.95710 8.58129 4.06216 0.045667 4.050880 -2.364474
15.87771 9.79999 4.92933 0.566325 -0.304430 -0.988798
12.46550 7.05744 8.59691 -3.953047 2.334240 2.476512
15.51270 6.68360 15.65081 -0.398375 -0.345034 0.214714
12.18812 9.87619 10.26876 -2.320530 0.308839 -2.880056
16.31658 9.70843 14.26875 2.173839 -1.302039 2.277609
13.00993 13.74146 15.99010 1.281002 0.153546 -1.189743
15.55970 12.86859 6.47568 0.212776 0.656294 -0.036577
14.10319 14.92425 1.83981 0.215042 0.851242 -0.588089
16.05359 15.63963 4.31892 0.021537 -0.276543 -1.127201
12.71074 12.95887 8.67557 -0.657662 0.017696 0.364102
15.95870 12.85752 15.13129 0.275602 -0.366203 0.269929
12.74420 15.72318 10.85376 0.367283 0.544493 0.263396
15.55678 15.38950 12.82232 0.336471 -0.045549 -1.032318
0.33824 16.97302 1.02713 3.882643 0.422428 -0.167511
3.19795 3.00351 5.51307 3.766681 -1.142901 -0.586030
2.25711 2.50771 0.79391 -4.021551 -0.411984 0.838428
4.97325 5.57252 4.98680 -1.480885 -2.650422 1.912648
5.55845 2.98812 3.19789 -1.199166 6.956540 -0.467787
2.81849 0.57843 7.54322 0.215532 4.136321 0.324322
0.40417 2.59308 7.47978 0.054284 -3.869373 0.543188
0.91633 1.09966 10.22044 2.071071 -2.454338 -2.757076
3.98576 2.09302 12.98070 1.307064 1.950074 3.146737
3.04120 3.05385 9.23802 -3.830514 -0.945634 1.377924
4.06662 4.69497 14.77807 3.032340 3.309955 -3.323107
6.49120 4.10821 12.84283 -2.855692 -0.741311 -3.223092
3.80283 4.98164 11.62978 -0.725191 -3.937420 1.394649
2.19129 0.49626 15.28533 1.364733 2.505554 1.926217
16.54492 2.37159 15.98834 0.189485 -3.997879 -0.817936
0.42559 4.96792 0.90962 3.857297 -1.197295 -0.679732
4.81754 12.47362 4.30715 -3.000387 -1.134928 2.263372
4.24573 10.17622 1.99286 3.658221 0.760659 2.686052
2.09282 10.81492 4.20551 1.896856 -0.921826 -3.795885
3.25040 5.11178 7.45222 2.543052 3.266488 0.839222
1.46556 5.48735 9.85820 3.711043 -1.074677 -0.724822
3.10354 7.78167 14.06528 4.668201 0.009709 1.173491
4.72256 10.71591 14.65794 -3.499140 -0.012616 -2.338831
5.83451 8.27219 12.69163 -3.184787 4.593760 -1.854144
3.28434 9.89027 11.90801 -1.503087 -2.147516 3.582967
2.90920 6.54781 16.79603 -0.181564 -1.641138 -3.773395
0.31375 6.41639 15.16876 -1.787357 -0.524309 4.485013
3.34155 15.06082 5.60843 3.094338 -1.119407 -2.334512
2.45075 14.64513 0.89933 -3.937327 -0.155238 1.277009
5.13606 0.54349 5.29152 -4.356349 -0.972082 1.289549
5.28098 15.28298 3.14875 -0.472388 3.804123 1.079337
2.75575 0.00990 3.14993 0.348902 -3.831030 0.313170
2.35949 12.28424 6.13449 2.017249 2.974594 2.721668
16.83940 13.64417 7.62834 1.012956 -3.297520 -1.867138
3.09615 13.45274 13.37620 2.173301 1.440418 1.648017
4.92251 16.28539 14.17294 -3.773522 1.286742 -1.775234
4.86327 14.87286 11.14614 0.957605 2.190479 1.759122
2.21415 16.42155 12.53662 1.376477 -2.310120 -2.502695
2.05833 11.95428 16.04348 2.197097 3.621659 0.396018
16.70803 14.03587 16.42623 1.584576 -3.906769 -1.235204
6.17311 16.63583 0.51830 1.156315 3.137270 1.991108
9.56047 2.59803 5.26818 -0.706945 2.910401 4.090883
7.90220 2.31467 1.08997 -5.057300 0.412303 -4.142396
10.90778 5.49829 5.57506 -3.869065 -1.015108 0.435431
11.54364 3.33463 3.09566 0.800774 3.584339 0.246199
8.43467 4.95494 3.12517 0.270944 0.111376 0.304407
8.18514 1.43868 7.69815 -3.175617 2.403077 0.032893
5.29619 2.53797 7.91098 -1.866133 -9.922102 2.823960
5.98640 16.77293 8.90801 2.364465 1.266019 2.546516
8.83044 2.87161 13.43090 4.042038 -0.037986 0.444762
7.17866 2.09443 10.55977 -1.179075 2.846768 -2.621728
10.41292 5.75129 13.71894 -2.965074 -0.767927 -1.089959
11.67332 3.32026 11.87484 -1.222450 3.758752 -0.888164
8.97276 4.70398 11.01704 -2.114514 -2.570150 2.885479
8.15843 0.52488 15.38299 0.560131 3.893913 0.860331
6.13791 4.84019 0.50684 2.488463 2.216845 1.327228
8.95380 7.96182 5.66944 3.790525 0.311207 1.409425
6.46294 7.75930 1.65051 -0.227463 1.176443 -3.369449
10.80125 10.47371 6.66868 -2.641067 1.635670 -2.122385
11.26585 9.37671 3.68647 1.122465 -1.103574 3.889943
8.47482 5.59065 7.82264 1.285377 13.250153 6.778211
5.79153 7.00310 7.72234 1.644237 -3.560589 0.084543
6.13946 4.99989 9.87375 4.272424 -0.047214 1.173774
9.69377 8.94763 14.21251 -0.932046 -1.394557 -2.568806
7.89322 7.70085 10.21506 -3.527815 -0.228629 -0.702409
10.89329 11.70112 12.64848 -2.821838 -0.289485 2.323566
10.59769 9.01071 11.05133 0.983629 3.894828 1.723751
7.91807 10.46011 11.85676 1.489388 -3.937378 -0.070608
8.63099 6.65397 16.33564 -2.958672 0.839751 -1.846382
5.69552 7.35598 15.60540 -2.104034 -3.053651 2.268593
6.71709 2.66781 5.43047 4.159213 -2.658695 -1.841657
5.96222 1.14397 3.00511 2.952638 -6.000637 -0.649797
8.22153 12.01776 7.51577 1.085337 3.288822 -0.733437
5.12366 13.11544 7.61101 1.592293 0.576647 -2.602911
9.08710 14.33731 13.26499 4.292395 1.362267 -1.159562
7.57126 14.23191 9.61764 -3.140090 1.700279 -1.733533
10.64441 0.24125 13.45828 -4.034253 0.170284 0.020246
10.75718 15.36985 10.80282 1.575252 1.736611 3.047468
7.79923 16.72947 11.66669 0.771927 -3.529312 -1.273819
9.76584 12.43557 15.46376 -1.977977 2.093498 -2.981466
14.92121 2.59105 5.48752 3.772086 0.321431 -0.251230
13.57367 3.43449 0.49359 -3.125650 -0.768183 1.859107
16.95151 5.10652 5.28710 -3.636754 0.008743 -0.966407
0.11468 2.79259 3.14624 -0.227286 3.908032 -0.084392
14.55241 4.95278 3.27620 -0.699539 -3.976875 -0.992031
14.96968 0.53981 8.06328 -0.792400 3.740477 -1.402784
13.04160 0.65958 10.66085 0.516813 -2.357412 -2.960597
14.62405 2.52506 13.27599 2.044472 1.684056 2.898672
13.76990 3.39062 9.23019 -2.123593 -1.827086 2.393362
14.33321 5.37060 14.80993 3.253846 0.851200 -1.188491
14.17393 5.35368 11.70566 -1.150078 -4.246189 1.364987
13.59142 0.74886 15.68644 1.475809 3.862920 0.024856
10.82799 2.62398 15.86545 0.700313 -3.199583 -1.189223
12.24288 6.00502 1.66673 4.160343 -0.902922 0.476331
16.88140 8.33822 5.74028 -3.990665 0.366400 -1.702561
14.01933 8.52794 2.48482 -3.189760 -2.563532 0.572874
16.57949 11.57853 5.45156 -3.678986 -1.022849 1.464749
16.25483 9.74285 3.09619 2.543777 1.858274 3.251824
13.96049 9.60162 5.33410 1.520374 -1.413338 -3.217703
10.72994 7.61449 8.16424 -0.455738 -3.522206 -3.668125
11.62584 5.77005 9.82051 3.122793 -2.650089 0.001083
15.02886 8.54219 15.24409 4.062417 -1.138127 -1.509985
12.60502 9.01891 8.58949 -0.821389 0.840015 3.138359
16.92135 11.20039 15.34061 -3.804853 0.306728 -2.415536
0.84651 8.80283 13.65235 -2.196225 3.260780 -1.336035
15.20501 6.41779 0.51408 -2.671228 2.492242 -2.200582
14.84058 14.33813 5.32057 3.533525 -0.560812 0.603594
13.96465 15.19963 16.93029 -1.465819 -2.699310 1.215182
16.95376 0.05672 5.49098 -3.496187 0.024952 0.087176
0.48564 14.74702 3.40864 -0.402975 4.063998 -0.516569
15.00301 16.35121 2.83648 0.294665 -3.415724 1.022914
14.04158 11.93914 7.52505 0.561238 3.638746 0.104038
11.17291 13.54611 7.61901 0.710724 -3.936436 0.270573
11.95977 11.85850 10.15432 2.106318 -1.224712 -3.116358
16.20279 13.58356 13.33271 -1.794376 2.189166 2.801953
13.62773 14.61536 9.41951 -3.519606 -1.052948 1.207513
16.26623 16.78825 14.08018 -3.375524 0.448225 -0.966835
16.34702 15.65439 11.05668 1.866407 0.652629 3.606889
13.54070 15.32599 12.63470 2.467000 0.913541 -3.190763
14.17093 12.39273 15.48293 1.832048 3.631167 -0.037474
12.02771 14.28311 14.40076 -1.302011 -3.082904 1.975316
2.78401 4.86473 2.92378 -0.309262 -2.546680 0.256632
0.65856 12.32998 1.86325 0.562638 0.483628 -0.338455
5.25683 2.11416 15.97997 0.121291 -2.221372 -0.059756
6.02143 3.96756 7.16716 -3.367777 4.677808 -0.262974
0.61592 11.31252 11.92879 4.442098 0.202810 -1.106087
4.66903 13.55887 16.05867 0.150766 0.189211 0.318506
2.13440 15.34459 9.62420 -1.195679 5.073254 1.187604
8.75151 10.79073 4.58294 0.957012 -3.861883 0.467573
8.65594 2.40985 3.14204 -0.514440 -3.078732 -0.189899
7.56340 14.92820 6.49821 1.568345 -2.212288 0.331907
11.91479 0.96185 1.27374 1.727817 -0.161771 -0.544631
12.54632 6.83068 4.65604 -7.360728 4.590362 -2.469374
13.56381 7.36602 10.09893 0.233126 -1.336039 -0.620034
13.63699 9.58038 11.42881 -3.865340 1.451125 0.861049
2.01826 3.93338 15.48860 -0.787579 1.299601 0.281756
0.80479 8.56658 10.61076 0.944318 -0.332631 0.970624
8.30720 4.36481 7.22002 3.336878 -2.052416 -0.875020
6.30923 10.13211 16.65594 -2.864023 -3.065093 -1.202902
8.18207 16.18449 2.73060 -0.219090 -1.316499 -3.395873
7.96814 16.99244 4.91284 -1.399925 2.279832 1.546192
4.06248 7.05234 9.70176 -2.089285 0.036058 -0.275313
1.31126 3.17038 11.79760 2.181966 -1.248711 -0.449046
7.41707 6.79901 13.35071 1.843934 0.881451 1.388359
4.87187 9.23927 5.07716 -1.637367 -0.104510 1.147796
2.03393 9.36804 1.27844 -1.715097 -1.533966 0.414784
15.50641 6.31033 7.96887 0.121127 -0.398971 0.603218
1.59225 7.89362 7.66952 -0.870679 -1.230570 -0.289957
1.01685 10.76770 8.69411 -0.310156 0.803339 -0.565246
2.84942 13.68592 9.02937 3.054762 -6.477775 -2.784487
7.43335 10.75523 2.64634 -1.792917 -1.069677 -2.720353
7.04554 11.97158 0.18910 2.246443 4.806360 1.803946
9.76949 12.84131 4.73719 4.293721 5.802257 0.747298
8.09399 15.12985 16.16785 1.370247 -0.961730 0.561481
15.14056 13.10798 2.18427 0.895261 0.778186 -1.217297
5.32584 9.80730 9.85321 -0.175342 1.040637 0.570994
7.01363 12.78960 13.82172 -0.754564 -2.235020 -0.216075
12.11688 14.73239 2.60637 -0.559640 2.225246 0.751551
11.72555 1.30873 7.69535 0.729306 0.122789 -1.248268
0.09962 4.74886 13.15962 -3.022961 1.555113 1.606095
14.18344 6.67617 4.84412 12.157193 -0.900797 1.351577
15.30448 10.50498 12.58255 -0.418179 0.909779 4.783315
12.78677 8.35406 16.47438 0.920999 0.653321 0.010971
11.62711 12.90036 0.35426 0.232334 0.091062 0.503274
3.25928 5.44741 2.14938 0.628453 0.127925 -0.647136
1.71656 12.45131 2.10481 1.441528 -0.662821 -0.276434
4.61904 2.40012 16.84610 0.139038 -0.230376 -0.267146
2.21645 5.58437 3.49581 -0.465204 0.247670 0.696328
0.29435 11.63999 1.10170 0.300361 -1.044854 -1.178389
5.56801 3.01294 15.45870 0.157074 0.310237 -0.230419
6.09167 8.98362 4.64912 0.748047 0.241994 -0.738705
2.26052 10.11285 0.18734 -0.253272 0.782064 -0.039109
15.02322 7.48483 8.52544 0.660935 -0.241099 -1.045035
2.44519 8.88043 7.40961 0.880424 -0.094355 0.060033
2.04633 10.48316 9.57062 -0.059524 1.016628 -0.794990
3.99531 12.95031 9.12095 0.556306 -1.344586 -0.682282
6.92197 12.01730 2.86988 -0.318524 -0.659674 -0.004431
7.27941 12.55765 1.33496 1.154625 2.620598 0.582900
8.51415 13.23229 4.53331 -0.363571 -0.022728 0.335095
6.97679 15.67860 15.68248 -0.355800 -0.745528 -0.421262
14.44670 12.31304 2.94527 -1.423205 -0.282554 0.850805
5.89157 10.04284 8.65148 0.820925 -0.155699 0.142171
6.85709 13.92095 13.15042 0.286936 0.878980 0.307105
11.95195 13.48895 3.04542 0.630141 -0.487187 -0.018975
10.65133 1.01572 8.42805 -0.006751 -0.126511 0.904351
0.31597 5.84975 12.42876 -0.538086 0.368204 -0.213314
13.56429 5.51026 5.14076 3.489985 -1.916735 1.744074
16.00931 10.26325 11.51880 0.810691 -0.708065 -0.369130
11.50609 8.08642 16.35415 -1.130690 -0.732724 0.565770
11.74961 11.56606 0.26660 0.367758 -0.288756 -0.737338
6.95249 4.05936 6.71041 -1.516086 0.456474 -0.767858
6.02834 3.81402 8.24593 0.936809 2.094848 0.608551
5.55186 3.12527 6.63507 -0.083304 2.054523 -2.130468
0.00872 11.47564 12.73804 -0.746275 1.121997 1.750845
1.40024 12.07315 11.96576 0.441284 0.247421 -0.126453
0.07184 11.43409 11.02208 -0.323187 0.418934 -0.919839
5.74281 13.51934 15.74987 -1.201562 0.296879 0.069769
4.29310 14.60588 16.04455 0.023110 -0.462721 -0.179508
4.61229 13.20233 0.10141 -0.074293 0.095297 -0.127897
1.47244 14.60500 9.19275 -2.346709 1.188566 0.491800
2.52356 16.02408 8.84155 -0.100848 0.055976 0.167095
2.98647 14.92111 10.17857 -0.102794 1.761167 1.614542
7.85366 10.27998 4.29309 -0.308607 -1.230507 1.124946
8.47491 11.45650 5.33221 -1.298145 -0.093167 1.579931
9.16862 11.39299 3.75458 -0.409478 -1.700673 -0.049480
9.56796 2.38297 3.75491 -0.092436 -0.891179 -0.964155
8.81966 1.83796 2.21206 0.672156 0.204435 0.761130
8.44437 3.46791 3.01317 0.583591 0.026523 -0.163040
6.93018 15.50148 7.13278 -1.487473 0.674392 1.465226
7.35051 14.05884 5.84857 -0.444687 -0.447821 0.170739
6.95386 15.45570 5.73653 -0.158791 0.168962 -0.227585
12.62843 1.13006 2.11753 -0.439774 -0.086657 -0.466751
10.94287 1.31104 1.50927 -1.157461 0.368012 0.463763
11.90037 16.89703 1.01994 -0.109363 -0.097045 -0.109232
13.01788 6.06705 3.96225 -3.461551 0.116495 -1.655763
12.87957 6.77066 5.72441 -3.123356 0.586638 1.038585
11.45255 6.68837 4.68311 -0.780463 -0.520712 0.099142
14.07765 8.27226 9.96291 0.964913 0.616506 -0.676688
12.91315 7.42812 10.97205 -0.414107 -0.409350 -0.401757
14.23780 6.55418 10.21789 0.790131 -0.841072 0.330995
13.39745 10.09776 12.41152 -0.901066 -0.589046 -1.504216
13.81995 8.57021 11.63414 0.252201 -0.821749 0.982446
14.50244 9.99533 10.99246 -0.109099 0.368366 -1.790976
2.24404 4.21963 14.45754 -0.452319 -0.299032 0.337720
2.88876 3.59084 16.01968 0.251098 -0.128466 0.064769
1.26162 3.17891 15.50828 -0.972768 -0.274048 -0.177317
1.36831 7.62636 10.52997 -0.386166 -0.084729 0.357827
16.73723 8.35272 10.68387 -0.206448 -0.135014 0.029461
1.01879 9.06824 9.65967 -0.423204 -0.636032 0.488806
7.85374 5.12701 6.47761 -0.023942 -1.813850 -2.721626
7.69451 4.23215 8.15204 0.095597 -2.359862 0.519860
9.46151 4.53440 7.38397 0.907336 -2.898371 -1.395732
5.63922 11.03253 16.39622 0.264494 -2.460404 -0.314532
7.35608 10.33691 16.43492 0.155429 -1.582749 -0.605770
5.95151 9.29925 16.06249 -0.210619 -0.584087 -0.485727
8.72906 15.97434 1.80652 -0.095897 -0.272126 -0.425231
8.67900 0.00699 3.19927 0.322335 0.065976 -0.745653
8.22925 15.31306 3.36781 0.468121 -0.501687 -0.152772
9.01591 16.91634 4.71265 0.744261 -0.318887 0.567048
7.40707 16.14772 4.49790 0.148590 0.596248 0.673717
7.81254 0.05679 5.97350 0.075441 0.236150 0.606171
4.82750 6.32223 9.81985 0.230994 -0.594371 0.439443
4.45721 7.88471 9.12435 -0.313813 -0.041977 0.215972
3.67000 7.34339 10.68467 0.126389 0.195703 -0.052011
1.42445 2.08907 11.67353 0.339154 0.174531 -0.207614
1.62642 3.35388 12.84488 0.090064 -0.308244 -0.773713
0.28475 3.45109 11.61695 0.034447 -0.540227 -0.569566
6.56683 6.90123 14.04927 0.675883 0.037984 -0.633817
7.45766 7.51967 12.51455 0.682055 -0.623444 0.721600
7.42281 5.85726 12.89843 0.138297 -1.653695 -0.436202
-----------------------------------------------------------------------------------
total drift: 0.039674 0.042260 -0.052781
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.0547655584 eV
energy without entropy= -1805.0169844232 energy(sigma->0) = -1805.04217185
d Force = 0.6567805E-01[ 0.656E-01, 0.657E-01] d Energy = 0.6567776E-01 0.291E-06
d Force =-0.9158076E-02[-0.935E-02,-0.897E-02] d Ewald =-0.9158138E-02 0.615E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.55E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 200 -------------------------------------------
--------------------------------------------
Iteration 200( 1) number of electron 1312.0000253 magnetization
--------------------------------------------
Iteration 200( 2) number of electron 1312.0000253 magnetization
--------------------------------------------
Iteration 200( 3) number of electron 1312.0000253 magnetization
--------------------------------------------
Iteration 200( 4) number of electron 1312.0000253 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -534.9723816 -509.1520486 -545.8914096 -5.3786393 -4.6745038 36.3775381
in kB -174.4597236 -166.0394606 -178.0205254 -1.7540269 -1.5244014 11.8630708
external PRESSURE = -172.8399032 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.20 kB
total pressure = -168.64 kB
Total+kin. -170.205 -161.473 -174.241 -2.298 -1.116 12.016
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12542 1.33575 16.78631 0.163078 -0.591984 0.016621
4.13414 1.63269 6.54972 -2.045555 -0.824467 -1.317163
1.37568 3.74532 1.97376 -1.145726 -0.290295 -0.668334
4.15693 4.05829 4.13383 0.965461 0.471229 1.300325
1.77538 1.76839 8.62082 -0.045213 0.932072 0.075486
4.08594 1.03093 14.66420 -0.913722 -0.745516 -1.327882
2.40405 4.12660 10.64603 0.816307 1.011770 -1.694662
4.57364 3.98549 13.02945 0.319814 -0.047891 -0.393292
1.39734 5.47893 16.39001 -1.168081 1.059803 0.644443
4.99774 5.44323 6.84079 -2.563854 1.562407 -1.108471
0.97802 10.59966 2.66105 -0.638685 -0.113192 2.290201
3.99615 10.73524 3.83892 -1.193959 1.002002 -1.825200
2.63307 6.35100 8.69404 0.751853 -2.473178 -0.124365
3.99969 6.59854 15.27445 -0.778618 0.269037 0.475323
1.39485 9.61677 12.04212 1.233005 -0.634164 1.767380
4.21370 9.19102 13.34227 -0.241241 0.345286 -0.714142
1.24047 13.26273 0.27264 -0.184848 1.184059 -0.988153
4.01191 13.25793 5.88075 -1.397172 -0.486526 -0.197037
1.52391 15.85436 2.12369 -0.291689 0.210632 -0.085450
4.09750 16.17229 4.30004 -0.293762 0.075499 -0.400869
1.49001 12.63322 7.77175 -0.655298 -0.253945 -3.185798
3.63536 12.44904 15.00144 -1.612051 -0.882497 -1.435904
1.20703 16.34060 10.87249 -2.813097 2.519079 2.536674
3.83061 15.29963 12.83585 -0.635644 -0.139888 0.240033
6.87421 1.21323 16.74815 0.895693 -0.867442 0.176999
8.16587 2.78368 6.40342 1.786334 -4.812525 -1.373063
7.01205 3.80998 2.00210 -0.584451 0.294173 -0.980509
10.05511 4.15640 4.24576 0.608391 -0.108145 -0.380184
6.64588 1.48634 8.77717 0.928619 -1.069743 1.213180
9.64071 1.56239 14.56426 0.065100 0.091534 -0.366273
7.18933 3.98558 11.03510 0.115076 -0.645540 0.461090
9.98047 4.17260 12.52792 0.283438 0.354536 0.198028
6.73075 6.66300 0.02271 0.718416 -0.267296 0.606391
9.77626 6.67743 6.79522 1.696813 2.734297 -0.178952
6.05670 9.64869 1.45856 -2.136457 -1.518498 0.327526
10.02075 9.58407 5.21188 1.052228 -0.457335 0.485567
7.09502 6.38626 8.93141 -1.810729 1.460690 1.260851
8.98579 7.02990 14.35846 2.054476 -0.068736 0.734634
6.78147 9.00651 11.19210 2.110073 0.136975 0.641277
9.74208 9.99778 12.45209 0.114769 -0.283163 -0.538060
8.04889 13.04858 15.67115 2.410468 1.035409 -0.837443
10.01594 12.21715 6.77079 0.418986 -0.239948 2.740444
6.37674 16.55783 2.34521 -1.511715 0.401101 -1.319536
7.28186 1.58729 4.11748 -1.938980 -0.102886 0.021148
7.09355 13.60954 7.76638 0.349365 -1.795191 1.812961
10.46684 13.17428 13.93603 0.093174 -0.235922 0.289480
6.58060 15.69725 10.38879 0.736813 -0.901519 -0.446872
9.59203 15.91825 12.30809 0.445013 -0.342777 0.019146
12.48508 1.94931 16.77990 0.845824 1.000240 -1.360143
16.02731 1.43680 6.61552 0.289361 -0.105000 0.301114
12.97048 4.36854 2.17012 -0.664561 -0.463152 -1.617043
15.86323 3.83929 4.27485 1.274191 -0.266140 0.300687
13.44029 1.47019 8.94843 1.351438 0.177268 2.348870
15.24558 1.38121 14.75814 -0.710381 -0.513982 0.058413
12.79656 4.42669 10.67378 -0.667770 0.417729 -0.280294
14.98522 4.45627 13.25826 -2.329072 0.693306 0.243011
13.59328 7.26309 1.11704 0.633244 -0.896199 1.184253
15.95801 6.65263 5.90920 4.184168 0.588590 0.215590
12.95712 8.58134 4.06222 0.046944 4.042969 -2.362347
15.87776 9.79994 4.92934 0.564815 -0.304033 -0.989712
12.46542 7.05749 8.59690 -3.950831 2.332873 2.476397
15.51272 6.68361 15.65078 -0.399972 -0.343789 0.216054
12.18811 9.87620 10.26874 -2.320567 0.308082 -2.880131
16.31663 9.70842 14.26873 2.173314 -1.302572 2.278731
13.00994 13.74145 15.99008 1.280892 0.153285 -1.188042
15.55971 12.86857 6.47567 0.212940 0.657654 -0.037200
14.10322 14.92424 1.83977 0.214600 0.850841 -0.586910
16.05361 15.63961 4.31896 0.021364 -0.276509 -1.127378
12.71070 12.95888 8.67561 -0.656356 0.018873 0.363441
15.95867 12.85751 15.13128 0.277049 -0.366238 0.271164
12.74422 15.72317 10.85375 0.367161 0.546668 0.262679
15.55678 15.38951 12.82233 0.336164 -0.045489 -1.033222
0.33826 16.97303 1.02717 3.882488 0.422976 -0.168128
3.19802 3.00356 5.51309 3.766270 -1.142908 -0.586615
2.25702 2.50769 0.79386 -4.021034 -0.411805 0.838705
4.97323 5.57242 4.98682 -1.481539 -2.649571 1.911101
5.55838 2.98821 3.19793 -1.196937 6.952096 -0.469322
2.81850 0.57847 7.54321 0.216062 4.136359 0.323917
0.40417 2.59300 7.47984 0.055309 -3.868618 0.542956
0.91630 1.09962 10.22042 2.071437 -2.452463 -2.756645
3.98577 2.09302 12.98073 1.306655 1.950130 3.146642
3.04117 3.05383 9.23806 -3.830100 -0.945575 1.377497
4.06663 4.69509 14.77804 3.031422 3.309423 -3.322617
6.49113 4.10820 12.84279 -2.855445 -0.741359 -3.223020
3.80277 4.98163 11.62983 -0.724718 -3.937555 1.394502
2.19132 0.49625 15.28531 1.364722 2.505642 1.926225
16.54501 2.37156 15.98830 0.189001 -3.998081 -0.817507
0.42565 4.96792 0.90963 3.857077 -1.197449 -0.678765
4.81751 12.47366 4.30721 -2.999957 -1.134680 2.263737
4.24570 10.17628 1.99292 3.658108 0.760628 2.686531
2.09284 10.81492 4.20546 1.897321 -0.921939 -3.795007
3.25040 5.11183 7.45222 2.543452 3.266301 0.838732
1.46560 5.48736 9.85823 3.710686 -1.074876 -0.724902
3.10360 7.78170 14.06527 4.668149 0.009701 1.173797
4.72256 10.71596 14.65797 -3.499010 -0.012149 -2.338839
5.83445 8.27231 12.69154 -3.182293 4.591793 -1.853196
3.28434 9.89028 11.90803 -1.503058 -2.148045 3.582992
2.90919 6.54775 16.79595 -0.181628 -1.640826 -3.772184
0.31376 6.41639 15.16887 -1.786977 -0.524863 4.483542
3.34161 15.06087 5.60840 3.094285 -1.119359 -2.334620
2.45076 14.64505 0.89935 -3.937539 -0.154111 1.276849
5.13600 0.54356 5.29153 -4.356554 -0.971792 1.289642
5.28100 15.28303 3.14871 -0.471973 3.803595 1.079345
2.75578 0.00981 3.14985 0.348964 -3.830328 0.313696
2.35947 12.28428 6.13453 2.017640 2.974413 2.720299
16.83939 13.64410 7.62833 1.012478 -3.297320 -1.867371
3.09616 13.45278 13.37621 2.173358 1.441198 1.647262
4.92251 16.28547 14.17288 -3.773892 1.286427 -1.775053
4.86330 14.87288 11.14622 0.957659 2.190563 1.758883
2.21415 16.42152 12.53655 1.376968 -2.309810 -2.501294
2.05837 11.95429 16.04351 2.196872 3.621328 0.395834
16.70809 14.03581 16.42623 1.583611 -3.906492 -1.235741
6.17313 16.63590 0.51827 1.156455 3.136899 1.991234
9.56041 2.59805 5.26829 -0.706396 2.911700 4.085308
7.90216 2.31470 1.08988 -5.056746 0.413355 -4.140102
10.90774 5.49828 5.57501 -3.872499 -1.020339 0.434688
11.54363 3.33465 3.09565 0.797803 3.583634 0.247226
8.43468 4.95494 3.12520 0.271442 0.112672 0.305865
8.18514 1.43874 7.69822 -3.176436 2.403020 0.031811
5.29619 2.53783 7.91102 -1.861961 -9.916341 2.819021
5.98645 16.77306 8.90799 2.364114 1.264452 2.547265
8.83044 2.87164 13.43095 4.042221 -0.038505 0.445156
7.17864 2.09445 10.55977 -1.179602 2.846638 -2.621779
10.41291 5.75131 13.71894 -2.964777 -0.768629 -1.090413
11.67334 3.32030 11.87483 -1.222918 3.758983 -0.887222
8.97274 4.70393 11.01703 -2.114751 -2.569681 2.885775
8.15847 0.52494 15.38299 0.560516 3.893239 0.860402
6.13794 4.84018 0.50687 2.488488 2.214516 1.329328
8.95376 7.96178 5.66946 3.790581 0.311116 1.411006
6.46295 7.75933 1.65049 -0.229386 1.175822 -3.369085
10.80122 10.47373 6.66862 -2.640842 1.635655 -2.120626
11.26585 9.37671 3.68643 1.123020 -1.102064 3.892396
8.47474 5.59076 7.82273 1.279698 13.225660 6.766118
5.79152 7.00303 7.72236 1.644579 -3.559813 0.084846
6.13943 4.99990 9.87380 4.272914 -0.046705 1.173383
9.69375 8.94759 14.21254 -0.932119 -1.393952 -2.570722
7.89319 7.70087 10.21508 -3.527705 -0.228706 -0.702694
10.89332 11.70112 12.64850 -2.821777 -0.289091 2.323151
10.59767 9.01076 11.05131 0.983377 3.894894 1.723810
7.91806 10.46005 11.85670 1.489675 -3.937002 -0.070916
8.63102 6.65394 16.33558 -2.959606 0.838830 -1.847595
5.69551 7.35593 15.60538 -2.104771 -3.053547 2.268559
6.71717 2.66781 5.43049 4.157119 -2.658590 -1.842453
5.96230 1.14383 3.00505 2.950953 -5.994846 -0.648515
8.22159 12.01770 7.51572 1.085228 3.288552 -0.732337
5.12365 13.11545 7.61098 1.594051 0.576302 -2.603906
9.08713 14.33741 13.26498 4.291989 1.361978 -1.159558
7.57124 14.23189 9.61773 -3.139984 1.700220 -1.733540
10.64438 0.24127 13.45824 -4.034321 0.170222 0.021072
10.75720 15.36980 10.80293 1.574650 1.735928 3.047542
7.79921 16.72942 11.66668 0.771472 -3.529106 -1.273848
9.76577 12.43563 15.46368 -1.976556 2.093569 -2.981090
14.92130 2.59101 5.48750 3.772568 0.322628 -0.252179
13.57362 3.43443 0.49356 -3.125734 -0.768938 1.858954
16.95148 5.10649 5.28712 -3.633611 0.004975 -0.967348
0.11476 2.79257 3.14632 -0.227027 3.908398 -0.085742
14.55240 4.95267 3.27617 -0.698912 -3.977700 -0.991706
14.96967 0.53979 8.06322 -0.790581 3.740518 -1.402529
13.04158 0.65954 10.66080 0.517127 -2.358498 -2.958246
14.62408 2.52509 13.27611 2.044171 1.683171 2.898662
13.76982 3.39064 9.23013 -2.122426 -1.825274 2.394607
14.33329 5.37060 14.80996 3.253690 0.850432 -1.189206
14.17395 5.35368 11.70566 -1.150111 -4.246067 1.365753
13.59135 0.74898 15.68644 1.475753 3.862352 0.024992
10.82801 2.62394 15.86550 0.700702 -3.199848 -1.189060
12.24289 6.00504 1.66677 4.161575 -0.905432 0.476424
16.88135 8.33817 5.74028 -3.989659 0.367810 -1.702387
14.01926 8.52802 2.48486 -3.188564 -2.563631 0.573036
16.57941 11.57860 5.45156 -3.678630 -1.023411 1.465089
16.25481 9.74287 3.09626 2.543829 1.857635 3.252222
13.96053 9.60155 5.33410 1.520556 -1.410799 -3.217015
10.72990 7.61445 8.16423 -0.456571 -3.521574 -3.668161
11.62587 5.76998 9.82051 3.122502 -2.648976 0.001710
15.02894 8.54220 15.24409 4.062653 -1.138367 -1.510514
12.60502 9.01893 8.58950 -0.821509 0.840067 3.138478
16.92129 11.20041 15.34061 -3.804599 0.306908 -2.416060
0.84652 8.80285 13.65231 -2.196094 3.260692 -1.336147
15.20494 6.41782 0.51401 -2.669268 2.491213 -2.199793
14.84061 14.33810 5.32058 3.533604 -0.561416 0.603454
13.96462 15.19958 16.93041 -1.465955 -2.698585 1.214084
16.95373 0.05673 5.49098 -3.494974 0.024922 0.086887
0.48563 14.74711 3.40868 -0.402898 4.063605 -0.516811
15.00305 16.35112 2.83645 0.294221 -3.415464 1.022367
14.04153 11.93922 7.52507 0.560887 3.637941 0.104409
11.17291 13.54606 7.61899 0.710117 -3.937265 0.271198
11.95986 11.85853 10.15435 2.105711 -1.225042 -3.116323
16.20279 13.58362 13.33277 -1.794868 2.189272 2.801211
13.62765 14.61534 9.41948 -3.519300 -1.054036 1.208132
16.26616 16.78828 14.08011 -3.375587 0.448423 -0.966196
16.34701 15.65447 11.05669 1.865961 0.652044 3.607917
13.54071 15.32606 12.63462 2.467064 0.912643 -3.189839
14.17093 12.39277 15.48294 1.831361 3.631546 -0.037914
12.02766 14.28308 14.40077 -1.301928 -3.082697 1.974815
2.78407 4.86468 2.92381 -0.310568 -2.543335 0.254853
0.65868 12.33001 1.86325 0.563793 0.479663 -0.341374
5.25685 2.11411 15.97998 0.119111 -2.219727 -0.057830
6.02143 3.96776 7.16710 -3.375492 4.670645 -0.258411
0.61602 11.31254 11.92878 4.445570 0.202686 -1.110737
4.66898 13.55886 16.05859 0.152625 0.192655 0.321501
2.13437 15.34470 9.62423 -1.194435 5.077405 1.194159
8.75156 10.79061 4.58299 0.959895 -3.860627 0.462840
8.65597 2.40975 3.14196 -0.512166 -3.078486 -0.189174
7.56343 14.92814 6.49819 1.564003 -2.211171 0.327807
11.91484 0.96186 1.27372 1.730573 -0.163469 -0.544262
12.54612 6.83066 4.65597 -7.365985 4.580687 -2.460720
13.56383 7.36599 10.09898 0.226815 -1.338759 -0.619568
13.63695 9.58036 11.42879 -3.868477 1.454833 0.865349
2.01825 3.93337 15.48852 -0.789150 1.301617 0.283437
0.80475 8.56658 10.61080 0.944163 -0.335765 0.968600
8.30728 4.36477 7.22002 3.340022 -2.039613 -0.869685
6.30923 10.13201 16.65592 -2.866163 -3.059909 -1.201097
8.18207 16.18455 2.73057 -0.218739 -1.319606 -3.398231
7.96813 16.99235 4.91293 -1.402039 2.282536 1.542675
4.06250 7.05230 9.70181 -2.092239 0.037583 -0.275679
1.31137 3.17042 11.79753 2.183065 -1.249717 -0.444853
7.41702 6.79895 13.35075 1.845268 0.886259 1.388490
4.87193 9.23928 5.07711 -1.638365 -0.104460 1.148597
2.03396 9.36800 1.27852 -1.715047 -1.532680 0.413126
15.50639 6.31030 7.96889 0.120387 -0.394633 0.604789
1.59225 7.89361 7.66951 -0.869587 -1.230269 -0.290026
1.01682 10.76769 8.69409 -0.306958 0.802955 -0.562787
2.84949 13.68588 9.02933 3.063601 -6.485230 -2.782022
7.43335 10.75526 2.64634 -1.792712 -1.064733 -2.717858
7.04556 11.97162 0.18908 2.242595 4.800139 1.802969
9.76951 12.84133 4.73722 4.292457 5.798582 0.747367
8.09397 15.12989 16.16786 1.369968 -0.961753 0.561309
15.14053 13.10798 2.18419 0.896870 0.779288 -1.218757
5.32579 9.80729 9.85323 -0.173755 1.040505 0.569104
7.01368 12.78957 13.82176 -0.753866 -2.235932 -0.216075
12.11685 14.73242 2.60633 -0.559587 2.224739 0.751170
11.72555 1.30878 7.69533 0.729213 0.123645 -1.247384
0.09960 4.74891 13.15965 -3.019114 1.553097 1.604798
14.18354 6.67615 4.84414 12.154494 -0.898233 1.356701
15.30453 10.50499 12.58258 -0.422006 0.911313 4.783931
12.78679 8.35402 16.47439 0.923357 0.653371 0.010791
11.62716 12.90039 0.35425 0.232619 0.089387 0.502447
3.25906 5.44759 2.14933 0.628229 0.126548 -0.645396
1.71686 12.45121 2.10465 1.438298 -0.663589 -0.277287
4.61904 2.39998 16.84627 0.140817 -0.230723 -0.270048
2.21635 5.58429 3.49579 -0.464582 0.247047 0.696208
0.29488 11.63963 1.10157 0.302401 -1.041301 -1.175308
5.56794 3.01292 15.45865 0.156754 0.309624 -0.229471
6.09162 8.98364 4.64891 0.749371 0.241555 -0.739277
2.26028 10.11306 0.18745 -0.253267 0.780540 -0.037977
15.02333 7.48508 8.52546 0.662212 -0.245180 -1.046331
2.44530 8.88036 7.40966 0.879979 -0.094475 0.060060
2.04667 10.48340 9.57054 -0.063233 1.016280 -0.797120
3.99550 12.94996 9.12071 0.548004 -1.343553 -0.684666
6.92190 12.01751 2.86977 -0.317664 -0.663202 -0.004490
7.27948 12.55799 1.33480 1.154279 2.619110 0.582118
8.51417 13.23224 4.53330 -0.364359 -0.022425 0.335074
6.97663 15.67827 15.68241 -0.355684 -0.744675 -0.420832
14.44679 12.31303 2.94513 -1.424576 -0.283923 0.852208
5.89156 10.04286 8.65144 0.820018 -0.156017 0.143790
6.85676 13.92078 13.15034 0.286789 0.879888 0.306833
11.95206 13.48894 3.04534 0.630009 -0.487113 -0.019087
10.65139 1.01539 8.42803 -0.005892 -0.126386 0.903968
0.31561 5.84986 12.42871 -0.537628 0.367911 -0.213453
13.56484 5.50998 5.14118 3.485746 -1.905096 1.740983
16.00939 10.26327 11.51902 0.812414 -0.709045 -0.373172
11.50621 8.08609 16.35406 -1.130809 -0.733088 0.565245
11.74988 11.56607 0.26639 0.367397 -0.286927 -0.737084
6.95215 4.05932 6.71008 -1.506971 0.458414 -0.769126
6.02810 3.81450 8.24597 0.935273 2.091228 0.605040
5.55188 3.12567 6.63457 -0.084892 2.053563 -2.124292
0.00926 11.47594 12.73810 -0.751667 1.122364 1.757183
1.40042 12.07315 11.96564 0.441292 0.246254 -0.126970
0.07179 11.43433 11.02223 -0.323819 0.418739 -0.920651
5.74286 13.51943 15.74988 -1.203272 0.296991 0.069812
4.29293 14.60596 16.04480 0.024289 -0.465871 -0.180125
4.61231 13.20218 0.10133 -0.074232 0.095537 -0.129180
1.47220 14.60527 9.19278 -2.340742 1.189635 0.492956
2.52366 16.02432 8.84163 -0.102590 0.053310 0.169481
2.98651 14.92168 10.17910 -0.111231 1.761241 1.605665
7.85362 10.27993 4.29344 -0.311467 -1.231419 1.120524
8.47480 11.45626 5.33209 -1.299102 -0.086952 1.585638
9.16864 11.39295 3.75466 -0.409673 -1.701035 -0.050083
9.56798 2.38275 3.75489 -0.092719 -0.892471 -0.963170
8.81977 1.83769 2.21206 0.671390 0.206630 0.761812
8.44483 3.46804 3.01350 0.580486 0.024075 -0.166443
6.93011 15.50141 7.13281 -1.486384 0.672510 1.463556
7.35050 14.05852 5.84867 -0.444720 -0.444450 0.172663
6.95376 15.45573 5.73639 -0.155519 0.165605 -0.223719
12.62862 1.13004 2.11753 -0.442357 -0.087237 -0.469009
10.94299 1.31125 1.50907 -1.158515 0.367878 0.464878
11.90037 16.89700 1.01988 -0.109810 -0.095360 -0.108565
13.01742 6.06682 3.96185 -3.457618 0.123346 -1.644484
12.87895 6.77098 5.72473 -3.121973 0.586433 1.022805
11.45225 6.68829 4.68327 -0.772387 -0.517684 0.092708
14.07763 8.27208 9.96290 0.967414 0.621376 -0.676601
12.91296 7.42808 10.97198 -0.412865 -0.408307 -0.401935
14.23765 6.55410 10.21804 0.791363 -0.842186 0.330798
13.39710 10.09779 12.41154 -0.898393 -0.589056 -1.505752
13.82023 8.57043 11.63439 0.252020 -0.827648 0.982169
14.50218 9.99534 10.99231 -0.104003 0.371602 -1.791394
2.24390 4.21977 14.45753 -0.451142 -0.299024 0.336700
2.88864 3.59095 16.01976 0.252960 -0.129379 0.064565
1.26161 3.17893 15.50821 -0.973222 -0.274778 -0.177272
1.36837 7.62640 10.52961 -0.387146 -0.083945 0.359944
16.73717 8.35257 10.68376 -0.205182 -0.134684 0.029615
1.01882 9.06806 9.65967 -0.423412 -0.633368 0.487795
7.85347 5.12674 6.47689 -0.017234 -1.814538 -2.709821
7.69434 4.23130 8.15212 0.103462 -2.351069 0.513564
9.46224 4.53395 7.38357 0.892500 -2.892478 -1.393723
5.63881 11.03226 16.39591 0.268898 -2.460635 -0.311790
7.35608 10.33667 16.43463 0.154617 -1.580928 -0.604900
5.95136 9.29900 16.06271 -0.209659 -0.583508 -0.486149
8.72912 15.97439 1.80649 -0.096758 -0.272431 -0.424884
8.67923 0.00688 3.19905 0.323103 0.069224 -0.741844
8.22925 15.31308 3.36770 0.468210 -0.502090 -0.152156
9.01588 16.91625 4.71295 0.745662 -0.319492 0.565217
7.40691 16.14777 4.49793 0.148804 0.595248 0.672981
7.81242 0.05679 5.97351 0.074817 0.236046 0.608265
4.82749 6.32227 9.81992 0.233077 -0.596686 0.439663
4.45715 7.88450 9.12413 -0.313325 -0.040688 0.217041
3.66992 7.34329 10.68473 0.127160 0.196384 -0.053112
1.42444 2.08905 11.67368 0.338342 0.174496 -0.209005
1.62683 3.35359 12.84482 0.088274 -0.305959 -0.773445
0.28493 3.45117 11.61685 0.031091 -0.539163 -0.568991
6.56691 6.90126 14.04948 0.675081 0.038906 -0.635496
7.45812 7.51930 12.51430 0.679171 -0.621879 0.722377
7.42274 5.85729 12.89851 0.138052 -1.658589 -0.437155
-----------------------------------------------------------------------------------
total drift: 0.037798 0.041683 -0.052839
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.1206915837 eV
energy without entropy= -1805.0833040478 energy(sigma->0) = -1805.10822907
d Force = 0.6593404E-01[ 0.659E-01, 0.660E-01] d Energy = 0.6592603E-01 0.801E-05
d Force =-0.9211257E-02[-0.940E-02,-0.902E-02] d Ewald =-0.9211449E-02 0.192E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.56E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 201 -------------------------------------------
--------------------------------------------
Iteration 201( 1) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 201( 2) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 201( 3) number of electron 1312.0000252 magnetization
--------------------------------------------
Iteration 201( 4) number of electron 1312.0000252 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -535.0290364 -509.2460507 -545.9244430 -5.3671761 -4.7011528 36.3682567
in kB -174.4781993 -166.0701156 -178.0312979 -1.7502886 -1.5330919 11.8600441
external PRESSURE = -172.8598709 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.21 kB
total pressure = -168.65 kB
Total+kin. -170.210 -161.484 -174.242 -2.297 -1.123 12.014
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12543 1.33568 16.78632 0.163406 -0.590636 0.015798
4.13410 1.63268 6.54973 -2.042691 -0.823253 -1.314810
1.37564 3.74529 1.97376 -1.145383 -0.290654 -0.668043
4.15692 4.05830 4.13380 0.967217 0.470072 1.300408
1.77538 1.76840 8.62087 -0.045546 0.931773 0.074604
4.08589 1.03092 14.66420 -0.913280 -0.745580 -1.327582
2.40406 4.12656 10.64602 0.817594 1.012940 -1.696043
4.57358 3.98550 13.02939 0.320180 -0.047793 -0.392695
1.39735 5.47892 16.39005 -1.168608 1.059060 0.642698
4.99776 5.44321 6.84074 -2.564862 1.564699 -1.108457
0.97801 10.59968 2.66106 -0.638132 -0.115059 2.292318
3.99617 10.73526 3.83893 -1.193190 1.002344 -1.825845
2.63309 6.35104 8.69405 0.751572 -2.474706 -0.124114
3.99970 6.59857 15.27445 -0.778059 0.267898 0.474547
1.39480 9.61674 12.04209 1.233976 -0.633460 1.767986
4.21371 9.19099 13.34230 -0.241819 0.345382 -0.715892
1.24044 13.26273 0.27262 -0.183261 1.185350 -0.990846
4.01194 13.25791 5.88073 -1.397374 -0.485968 -0.196745
1.52388 15.85436 2.12366 -0.290409 0.212089 -0.085069
4.09743 16.17226 4.30004 -0.293088 0.075565 -0.400517
1.49003 12.63322 7.77170 -0.659964 -0.252748 -3.185637
3.63541 12.44906 15.00143 -1.611948 -0.882843 -1.437710
1.20705 16.34060 10.87249 -2.815749 2.519508 2.540688
3.83055 15.29969 12.83588 -0.635013 -0.139900 0.239745
6.87416 1.21324 16.74817 0.896212 -0.867238 0.176968
8.16587 2.78364 6.40338 1.788008 -4.811418 -1.369769
7.01205 3.80996 2.00207 -0.583086 0.294810 -0.979887
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1.01886 9.06788 9.65967 -0.423560 -0.630581 0.486669
7.85319 5.12647 6.47617 -0.009719 -1.815961 -2.697301
7.69417 4.23045 8.15221 0.111629 -2.342127 0.506664
9.46297 4.53350 7.38317 0.876966 -2.886508 -1.391786
5.63840 11.03198 16.39561 0.274006 -2.461100 -0.309178
7.35609 10.33643 16.43435 0.152594 -1.579299 -0.603914
5.95121 9.29875 16.06294 -0.208898 -0.582826 -0.485905
8.72918 15.97443 1.80646 -0.097815 -0.272668 -0.424489
8.67946 0.00677 3.19883 0.323697 0.072440 -0.738048
8.22926 15.31310 3.36758 0.468248 -0.502267 -0.151581
9.01586 16.91616 4.71326 0.746869 -0.320059 0.563507
7.40675 16.14781 4.49797 0.149320 0.594601 0.672365
7.81230 0.05680 5.97353 0.074272 0.235967 0.610107
4.82747 6.32231 9.81999 0.235101 -0.598951 0.439858
4.45708 7.88429 9.12390 -0.312861 -0.039390 0.218080
3.66983 7.34319 10.68479 0.127948 0.197090 -0.054273
1.42443 2.08903 11.67383 0.337772 0.174092 -0.210525
1.62725 3.35330 12.84476 0.086294 -0.303789 -0.773276
0.28510 3.45125 11.61676 0.028638 -0.538381 -0.568243
6.56700 6.90129 14.04968 0.674373 0.039802 -0.637276
7.45859 7.51894 12.51404 0.676279 -0.620418 0.723238
7.42268 5.85733 12.89859 0.137793 -1.663276 -0.438011
-----------------------------------------------------------------------------------
total drift: 0.041527 0.043089 -0.050423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.1868860879 eV
energy without entropy= -1805.1485644143 energy(sigma->0) = -1805.17411220
d Force = 0.6618711E-01[ 0.661E-01, 0.663E-01] d Energy = 0.6619450E-01-0.739E-05
d Force =-0.9275004E-02[-0.946E-02,-0.909E-02] d Ewald =-0.9276091E-02 0.109E-05
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.56E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 202 -------------------------------------------
--------------------------------------------
Iteration 202( 1) number of electron 1312.0000251 magnetization
--------------------------------------------
Iteration 202( 2) number of electron 1312.0000251 magnetization
--------------------------------------------
Iteration 202( 3) number of electron 1312.0000251 magnetization
--------------------------------------------
Iteration 202( 4) number of electron 1312.0000251 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -535.1502419 -509.3259749 -546.0416440 -5.3646424 -4.7195317 36.3209235
in kB -174.5177256 -166.0961796 -178.0695183 -1.7494623 -1.5390854 11.8446082
external PRESSURE = -172.8944745 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.23 kB
total pressure = -168.67 kB
Total+kin. -170.235 -161.491 -174.270 -2.300 -1.127 12.001
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12544 1.33562 16.78634 0.163790 -0.587936 0.014870
4.13406 1.63267 6.54974 -2.039745 -0.821378 -1.313358
1.37559 3.74526 1.97376 -1.144508 -0.290286 -0.667549
4.15690 4.05831 4.13377 0.967837 0.470468 1.300708
1.77538 1.76840 8.62092 -0.045841 0.930843 0.075476
4.08584 1.03091 14.66421 -0.912704 -0.745409 -1.326818
2.40406 4.12652 10.64601 0.818476 1.014354 -1.697244
4.57352 3.98552 13.02934 0.320673 -0.047689 -0.391817
1.39736 5.47891 16.39010 -1.169173 1.057649 0.642009
4.99777 5.44318 6.84070 -2.566156 1.567177 -1.109577
0.97799 10.59970 2.66107 -0.637268 -0.118763 2.295394
3.99619 10.73528 3.83893 -1.191693 1.002204 -1.825819
2.63312 6.35108 8.69406 0.751399 -2.476488 -0.124265
3.99971 6.59860 15.27444 -0.778276 0.266300 0.474121
1.39475 9.61671 12.04206 1.234697 -0.632722 1.768421
4.21372 9.19096 13.34233 -0.242053 0.344925 -0.717757
1.24041 13.26272 0.27261 -0.181363 1.187096 -0.994957
4.01197 13.25790 5.88070 -1.397299 -0.485812 -0.195342
1.52384 15.85436 2.12363 -0.289064 0.215274 -0.084674
4.09735 16.17224 4.30003 -0.291166 0.075636 -0.400279
1.49005 12.63322 7.77164 -0.656562 -0.252228 -3.182619
3.63545 12.44909 15.00143 -1.611069 -0.883130 -1.440144
1.20707 16.34060 10.87250 -2.816088 2.520478 2.537656
3.83049 15.29974 12.83591 -0.634258 -0.139270 0.239254
6.87411 1.21325 16.74818 0.896659 -0.867476 0.176767
8.16588 2.78360 6.40333 1.787937 -4.810069 -1.367176
7.01205 3.80993 2.00205 -0.581610 0.293019 -0.978861
10.05503 4.15640 4.24572 0.609128 -0.107367 -0.378108
6.64578 1.48631 8.77727 0.927016 -1.065265 1.207846
9.64065 1.56246 14.56424 0.063728 0.089596 -0.366586
7.18932 3.98559 11.03513 0.114990 -0.646934 0.460727
9.98054 4.17260 12.52790 0.283726 0.355225 0.198270
6.73076 6.66301 0.02272 0.719877 -0.267110 0.606924
9.77626 6.67753 6.79521 1.690789 2.729081 -0.177454
6.05665 9.64865 1.45863 -2.132137 -1.517721 0.325563
10.02072 9.58406 5.21199 1.055210 -0.458053 0.484291
7.09502 6.38628 8.93155 -1.807784 1.455893 1.255074
8.98570 7.02987 14.35852 2.055267 -0.069767 0.736783
6.78149 9.00649 11.19208 2.108223 0.137657 0.642831
9.74213 9.99770 12.45199 0.113842 -0.284072 -0.536803
8.04891 13.04857 15.67124 2.410104 1.036831 -0.838539
10.01594 12.21719 6.77100 0.418237 -0.240735 2.736648
6.37669 16.55783 2.34521 -1.510057 0.401646 -1.320355
7.28189 1.58733 4.11750 -1.937737 -0.106573 0.020092
7.09351 13.60940 7.76642 0.350326 -1.793815 1.811971
10.46690 13.17436 13.93592 0.088915 -0.237243 0.289560
6.58067 15.69733 10.38877 0.737998 -0.902074 -0.445358
9.59198 15.91818 12.30813 0.446649 -0.341988 0.017180
12.48508 1.94932 16.77983 0.847698 1.002848 -1.362703
16.02738 1.43676 6.61547 0.287063 -0.103874 0.304509
12.97042 4.36850 2.17006 -0.664448 -0.459898 -1.615913
15.86323 3.83928 4.27489 1.275740 -0.264168 0.300862
13.44034 1.47015 8.94838 1.348806 0.176775 2.348513
15.24557 1.38120 14.75806 -0.709177 -0.511388 0.057193
12.79655 4.42679 10.67377 -0.668157 0.415912 -0.282115
14.98518 4.45623 13.25828 -2.328700 0.693097 0.244575
13.59340 7.26313 1.11710 0.631522 -0.896247 1.182718
15.95809 6.65274 5.90926 4.177148 0.583173 0.208103
12.95715 8.58144 4.06233 0.046160 4.030229 -2.359945
15.87786 9.79985 4.92937 0.560747 -0.305279 -0.986488
12.46527 7.05758 8.59688 -3.947106 2.331810 2.476060
15.51276 6.68363 15.65072 -0.401073 -0.343782 0.218075
12.18809 9.87623 10.26869 -2.319957 0.307917 -2.880437
16.31674 9.70839 14.26869 2.170862 -1.305224 2.276886
13.00996 13.74143 15.99004 1.277216 0.151600 -1.190749
15.55972 12.86851 6.47565 0.213729 0.656521 -0.031628
14.10329 14.92422 1.83971 0.213774 0.857251 -0.588333
16.05365 15.63958 4.31904 0.024509 -0.275719 -1.122490
12.71062 12.95890 8.67569 -0.655325 0.020599 0.363703
15.95860 12.85747 15.13125 0.280555 -0.368247 0.266617
12.74426 15.72314 10.85374 0.366659 0.547621 0.261832
15.55679 15.38952 12.82235 0.334966 -0.042541 -1.036302
0.33830 16.97304 1.02724 3.881996 0.420168 -0.167336
3.19814 3.00365 5.51315 3.765273 -1.143627 -0.586349
2.25685 2.50766 0.79376 -4.020113 -0.413074 0.838617
4.97320 5.57222 4.98687 -1.482093 -2.647678 1.908767
5.55823 2.98839 3.19801 -1.195777 6.946314 -0.468708
2.81853 0.57854 7.54319 0.216604 4.136965 0.323075
0.40419 2.59283 7.47998 0.055551 -3.867720 0.541637
0.91624 1.09954 10.22038 2.072388 -2.451249 -2.755728
3.98579 2.09304 12.98081 1.305973 1.950655 3.145800
3.04111 3.05379 9.23812 -3.829693 -0.944964 1.376788
4.06667 4.69534 14.77800 3.029787 3.308745 -3.321752
6.49100 4.10819 12.84272 -2.854853 -0.741176 -3.223077
3.80267 4.98161 11.62993 -0.723902 -3.937577 1.393830
2.19139 0.49623 15.28527 1.364559 2.504896 1.926327
16.54517 2.37149 15.98821 0.188017 -3.998771 -0.816578
0.42577 4.96791 0.90965 3.855901 -1.196982 -0.677748
4.81744 12.47374 4.30733 -3.000607 -1.135645 2.262915
4.24565 10.17639 1.99304 3.656937 0.760854 2.687231
2.09289 10.81493 4.20536 1.894904 -0.921492 -3.795599
3.25039 5.11193 7.45220 2.543531 3.265896 0.838658
1.46567 5.48738 9.85827 3.710226 -1.075377 -0.725093
3.10373 7.78175 14.06524 4.668124 0.010361 1.174093
4.72256 10.71608 14.65804 -3.500307 -0.010598 -2.338234
5.83431 8.27253 12.69137 -3.177631 4.587798 -1.851057
3.28433 9.89029 11.90806 -1.502520 -2.148901 3.583262
2.90916 6.54762 16.79578 -0.180901 -1.638654 -3.770112
0.31377 6.41637 15.16909 -1.786647 -0.524425 4.481349
3.34172 15.06096 5.60835 3.092811 -1.119191 -2.335514
2.45078 14.64490 0.89938 -3.940474 -0.155765 1.276654
5.13586 0.54372 5.29153 -4.356265 -0.971077 1.289945
5.28103 15.28314 3.14864 -0.472260 3.802686 1.079184
2.75583 0.00964 3.14968 0.346464 -3.830529 0.313600
2.35942 12.28434 6.13460 2.018093 2.973391 2.718346
16.83936 13.64398 7.62831 1.010325 -3.296716 -1.869958
3.09617 13.45287 13.37623 2.173059 1.440792 1.647817
4.92249 16.28563 14.17276 -3.774981 1.285302 -1.774889
4.86337 14.87291 11.14636 0.956990 2.190781 1.758826
2.21414 16.42144 12.53643 1.377821 -2.309562 -2.499557
2.05844 11.95431 16.04357 2.194173 3.621376 0.398904
16.70820 14.03569 16.42622 1.582582 -3.906213 -1.232986
6.17317 16.63604 0.51819 1.156258 3.135887 1.991597
9.56030 2.59808 5.26850 -0.705362 2.911029 4.078276
7.90208 2.31475 1.08970 -5.055638 0.413897 -4.137006
10.90766 5.49827 5.57490 -3.874911 -1.023848 0.437334
11.54362 3.33470 3.09562 0.797360 3.581628 0.247028
8.43472 4.95494 3.12527 0.271729 0.110434 0.306836
8.18514 1.43887 7.69838 -3.176963 2.402749 0.030421
5.29620 2.53757 7.91110 -1.854816 -9.909110 2.812284
5.98655 16.77332 8.90795 2.363499 1.261846 2.548931
8.83045 2.87170 13.43104 4.042428 -0.038706 0.445187
7.17858 2.09451 10.55975 -1.180377 2.846711 -2.621788
10.41288 5.75134 13.71892 -2.964365 -0.769403 -1.091062
11.67338 3.32038 11.87482 -1.223556 3.759202 -0.886431
8.97270 4.70382 11.01701 -2.114934 -2.568666 2.885983
8.15855 0.52506 15.38300 0.561153 3.892472 0.860086
6.13799 4.84017 0.50692 2.488166 2.214017 1.329838
8.95369 7.96170 5.66949 3.790980 0.310034 1.412986
6.46298 7.75940 1.65045 -0.231475 1.175037 -3.368345
10.80117 10.47379 6.66848 -2.639554 1.634664 -2.117858
11.26583 9.37669 3.68635 1.124804 -1.100457 3.894616
8.47460 5.59099 7.82291 1.268497 13.177674 6.742876
5.79151 7.00289 7.72241 1.645201 -3.557619 0.086037
6.13936 4.99994 9.87390 4.273701 -0.045587 1.172958
9.69373 8.94751 14.21260 -0.932347 -1.393544 -2.572795
7.89315 7.70091 10.21511 -3.527460 -0.229151 -0.702962
10.89338 11.70113 12.64856 -2.821207 -0.287771 2.323130
10.59764 9.01085 11.05127 0.982495 3.894399 1.724230
7.91805 10.45994 11.85657 1.489667 -3.936701 -0.071106
8.63106 6.65390 16.33547 -2.960424 0.838432 -1.848859
5.69549 7.35582 15.60533 -2.105559 -3.052999 2.268394
6.71734 2.66781 5.43053 4.154516 -2.658989 -1.844471
5.96246 1.14356 3.00492 2.948865 -5.985679 -0.645982
8.22170 12.01758 7.51561 1.084915 3.288157 -0.730506
5.12363 13.11546 7.61092 1.594086 0.575271 -2.603409
9.08720 14.33761 13.26497 4.291880 1.360513 -1.158947
7.57121 14.23184 9.61789 -3.140438 1.700842 -1.733247
10.64432 0.24132 13.45817 -4.034255 0.170157 0.022025
10.75724 15.36971 10.80316 1.573652 1.735655 3.047590
7.79918 16.72931 11.66666 0.770657 -3.528760 -1.274053
9.76563 12.43575 15.46353 -1.973148 2.093438 -2.980846
14.92149 2.59095 5.48747 3.771894 0.321956 -0.252499
13.57353 3.43431 0.49350 -3.126178 -0.770648 1.858474
16.95143 5.10641 5.28716 -3.630440 0.001937 -0.967278
0.11494 2.79252 3.14647 -0.227964 3.907784 -0.086819
14.55239 4.95245 3.27611 -0.698595 -3.977289 -0.989805
14.96965 0.53974 8.06310 -0.788567 3.740457 -1.403615
13.04156 0.65945 10.66070 0.517600 -2.358465 -2.957696
14.62415 2.52515 13.27635 2.043335 1.681790 2.897914
13.76965 3.39068 9.23001 -2.120781 -1.824093 2.395160
14.33344 5.37059 14.81003 3.252919 0.850134 -1.190307
14.17399 5.35369 11.70565 -1.150400 -4.246117 1.366188
13.59120 0.74921 15.68644 1.474951 3.860085 0.026173
10.82807 2.62386 15.86559 0.701840 -3.199927 -1.187840
12.24292 6.00507 1.66685 4.162331 -0.907626 0.476281
16.88124 8.33806 5.74027 -3.987799 0.370730 -1.703071
14.01913 8.52817 2.48493 -3.185905 -2.562604 0.573387
16.57925 11.57872 5.45157 -3.677842 -1.024021 1.463093
16.25477 9.74292 3.09640 2.545393 1.859255 3.250042
13.96060 9.60141 5.33409 1.521672 -1.407078 -3.216395
10.72982 7.61437 8.16421 -0.457112 -3.520609 -3.667514
11.62593 5.76983 9.82051 3.121881 -2.647765 0.002633
15.02910 8.54223 15.24409 4.062829 -1.137464 -1.510665
12.60501 9.01895 8.58951 -0.821628 0.838465 3.138666
16.92117 11.20045 15.34061 -3.804219 0.309360 -2.413857
0.84654 8.80287 13.65224 -2.195585 3.260615 -1.335412
15.20479 6.41787 0.51388 -2.666882 2.490305 -2.197858
14.84067 14.33802 5.32058 3.533499 -0.559409 0.599559
13.96457 15.19950 16.93065 -1.464432 -2.697931 1.216762
16.95366 0.05676 5.49098 -3.495623 0.022784 0.084488
0.48561 14.74729 3.40874 -0.405194 4.062343 -0.517116
15.00311 16.35092 2.83639 0.290891 -3.417144 1.020560
14.04143 11.93937 7.52511 0.561393 3.636694 0.102896
11.17291 13.54596 7.61894 0.709668 -3.937397 0.271544
11.96006 11.85859 10.15441 2.104267 -1.226164 -3.116212
16.20278 13.58374 13.33288 -1.795437 2.187832 2.803379
13.62748 14.61529 9.41942 -3.518807 -1.054541 1.208354
16.26600 16.78834 14.07996 -3.375510 0.447774 -0.964538
16.34698 15.65463 11.05671 1.866025 0.651054 3.609198
13.54074 15.32619 12.63447 2.467461 0.911537 -3.188011
14.17093 12.39285 15.48298 1.830375 3.632779 -0.036175
12.02758 14.28303 14.40080 -1.299154 -3.082411 1.976883
2.78418 4.86458 2.92386 -0.312978 -2.538051 0.251532
0.65892 12.33007 1.86325 0.564535 0.470264 -0.347672
5.25688 2.11399 15.97999 0.114938 -2.216262 -0.054263
6.02143 3.96815 7.16698 -3.390721 4.656675 -0.251441
0.61624 11.31257 11.92877 4.452943 0.202525 -1.119569
4.66888 13.55884 16.05841 0.154688 0.199473 0.328168
2.13431 15.34492 9.62429 -1.180149 5.064862 1.188960
8.75166 10.79039 4.58309 0.961468 -3.863097 0.453590
8.65604 2.40957 3.14182 -0.508279 -3.076699 -0.187621
7.56348 14.92801 6.49816 1.554477 -2.208410 0.319756
11.91494 0.96188 1.27369 1.736272 -0.167643 -0.541896
12.54573 6.83062 4.65582 -7.356969 4.562656 -2.444943
13.56387 7.36593 10.09908 0.214663 -1.344162 -0.619042
13.63686 9.58032 11.42874 -3.875749 1.461857 0.872983
2.01823 3.93334 15.48838 -0.792013 1.305836 0.286370
0.80466 8.56659 10.61088 0.943807 -0.342325 0.964677
8.30745 4.36470 7.22002 3.345500 -2.014179 -0.860042
6.30924 10.13181 16.65588 -2.870984 -3.052697 -1.200299
8.18206 16.18467 2.73051 -0.218014 -1.325481 -3.402206
7.96811 16.99215 4.91311 -1.405735 2.287601 1.536543
4.06256 7.05222 9.70192 -2.098322 0.040637 -0.276072
1.31158 3.17050 11.79739 2.185024 -1.253192 -0.438087
7.41692 6.79883 13.35082 1.847889 0.895523 1.388859
4.87205 9.23929 5.07700 -1.641212 -0.104109 1.150006
2.03403 9.36793 1.27868 -1.716299 -1.526868 0.409783
15.50634 6.31022 7.96891 0.118449 -0.386178 0.606902
1.59224 7.89360 7.66950 -0.868036 -1.229477 -0.289853
1.01677 10.76766 8.69403 -0.299501 0.802366 -0.557772
2.84964 13.68581 9.02927 3.060947 -6.468328 -2.772007
7.43335 10.75530 2.64632 -1.794893 -1.056453 -2.712751
7.04558 11.97170 0.18905 2.237603 4.790658 1.800391
9.76957 12.84137 4.73729 4.290846 5.794496 0.747503
8.09395 15.12996 16.16786 1.369336 -0.962175 0.560209
15.14049 13.10798 2.18402 0.899979 0.777896 -1.222231
5.32568 9.80726 9.85328 -0.170937 1.040396 0.565271
7.01376 12.78952 13.82183 -0.753060 -2.237659 -0.216190
12.11680 14.73247 2.60627 -0.555995 2.222272 0.751434
11.72556 1.30889 7.69530 0.727846 0.124486 -1.246654
0.09956 4.74902 13.15971 -3.014597 1.551025 1.601409
14.18373 6.67611 4.84418 12.133697 -0.898390 1.360788
15.30464 10.50500 12.58265 -0.429154 0.913064 4.786752
12.78682 8.35395 16.47441 0.925861 0.654569 0.010806
11.62725 12.90043 0.35422 0.233991 0.084850 0.501686
3.25863 5.44796 2.14922 0.627937 0.123636 -0.642305
1.71747 12.45100 2.10434 1.429365 -0.663639 -0.277848
4.61905 2.39970 16.84661 0.144241 -0.231429 -0.275896
2.21615 5.58414 3.49576 -0.463409 0.245199 0.696234
0.29595 11.63892 1.10132 0.306272 -1.033259 -1.168004
5.56779 3.01287 15.45854 0.156116 0.308419 -0.227643
6.09152 8.98369 4.64850 0.751893 0.240864 -0.740461
2.25982 10.11350 0.18766 -0.253170 0.777289 -0.036026
15.02355 7.48558 8.52551 0.664496 -0.252936 -1.048924
2.44552 8.88022 7.40976 0.879036 -0.094733 0.060230
2.04734 10.48387 9.57038 -0.070515 1.015663 -0.801333
3.99589 12.94925 9.12022 0.540426 -1.335571 -0.683648
6.92174 12.01794 2.86956 -0.315102 -0.670258 -0.005578
7.27964 12.55866 1.33447 1.153404 2.616219 0.580455
8.51422 13.23215 4.53329 -0.365020 -0.022046 0.334872
6.97630 15.67762 15.68228 -0.355026 -0.743065 -0.420016
14.44696 12.31300 2.94486 -1.425698 -0.286886 0.855379
5.89155 10.04290 8.65137 0.818116 -0.156584 0.147242
6.85609 13.92044 13.15018 0.286885 0.881488 0.306209
11.95227 13.48894 3.04518 0.628783 -0.486760 -0.018009
10.65151 1.01473 8.42800 -0.003975 -0.126352 0.902365
0.31490 5.85008 12.42862 -0.537075 0.366722 -0.212873
13.56597 5.50939 5.14204 3.476748 -1.883040 1.733456
16.00957 10.26330 11.51946 0.815937 -0.710745 -0.380663
11.50645 8.08543 16.35389 -1.131682 -0.733575 0.564570
11.75043 11.56608 0.26598 0.366331 -0.283754 -0.736300
6.95146 4.05924 6.70940 -1.489069 0.462536 -0.771459
6.02763 3.81546 8.24604 0.932536 2.083682 0.597194
5.55191 3.12649 6.63357 -0.087383 2.054041 -2.110984
0.01032 11.47654 12.73822 -0.761781 1.122880 1.768821
1.40079 12.07315 11.96539 0.441407 0.243769 -0.128284
0.07170 11.43480 11.02251 -0.324715 0.418166 -0.921780
5.74295 13.51963 15.74990 -1.206762 0.296981 0.069801
4.29260 14.60611 16.04529 0.026817 -0.472183 -0.181521
4.61234 13.20187 0.10118 -0.073909 0.096122 -0.131738
1.47170 14.60580 9.19283 -2.334995 1.184896 0.491193
2.52387 16.02480 8.84179 -0.104851 0.049462 0.171920
2.98659 14.92282 10.18017 -0.115547 1.753096 1.593792
7.85354 10.27983 4.29415 -0.313307 -1.232942 1.114447
8.47456 11.45578 5.33186 -1.299570 -0.075331 1.596442
9.16869 11.39286 3.75482 -0.410121 -1.701671 -0.050593
9.56803 2.38232 3.75485 -0.092888 -0.894213 -0.961127
8.81997 1.83714 2.21207 0.669573 0.211169 0.762684
8.44576 3.46828 3.01417 0.574562 0.021389 -0.173094
6.92996 15.50128 7.13286 -1.483853 0.669106 1.460287
7.35047 14.05790 5.84886 -0.444180 -0.437791 0.176187
6.95356 15.45578 5.73611 -0.149539 0.158695 -0.215881
12.62900 1.12999 2.11753 -0.446983 -0.087884 -0.472324
10.94323 1.31166 1.50868 -1.160808 0.367653 0.467371
11.90037 16.89694 1.01976 -0.110831 -0.092265 -0.107598
13.01650 6.06636 3.96105 -3.449526 0.134795 -1.623280
12.87770 6.77162 5.72537 -3.116448 0.584060 0.996903
11.45165 6.68812 4.68361 -0.761427 -0.513486 0.084827
14.07759 8.27173 9.96289 0.972293 0.631085 -0.676488
12.91258 7.42800 10.97183 -0.410554 -0.406220 -0.402360
14.23736 6.55394 10.21836 0.793929 -0.844594 0.330254
13.39640 10.09784 12.41156 -0.892964 -0.589518 -1.509685
13.82079 8.57087 11.63490 0.251782 -0.839209 0.981637
14.50166 9.99536 10.99201 -0.094223 0.377872 -1.791821
2.24362 4.22004 14.45750 -0.448763 -0.299072 0.334397
2.88842 3.59116 16.01993 0.256686 -0.131254 0.064263
1.26158 3.17898 15.50807 -0.974188 -0.276134 -0.177122
1.36851 7.62648 10.52891 -0.389061 -0.082395 0.364129
16.73706 8.35227 10.68355 -0.202549 -0.133998 0.029928
1.01889 9.06770 9.65968 -0.423759 -0.627904 0.485698
7.85291 5.12620 6.47545 -0.002843 -1.816762 -2.685359
7.69400 4.22960 8.15229 0.119334 -2.333369 0.500404
9.46370 4.53305 7.38277 0.862620 -2.880395 -1.389706
5.63799 11.03171 16.39531 0.278919 -2.461463 -0.306605
7.35609 10.33618 16.43406 0.151611 -1.577550 -0.602977
5.95106 9.29850 16.06317 -0.208035 -0.582280 -0.486016
8.72925 15.97447 1.80643 -0.098788 -0.272915 -0.424614
8.67969 0.00666 3.19861 0.324569 0.076287 -0.734076
8.22927 15.31313 3.36747 0.468137 -0.502963 -0.150562
9.01583 16.91607 4.71356 0.748973 -0.320656 0.561626
7.40659 16.14786 4.49801 0.149628 0.593516 0.671542
7.81219 0.05681 5.97354 0.073576 0.235817 0.612413
4.82746 6.32235 9.82006 0.237134 -0.601225 0.440056
4.45701 7.88407 9.12367 -0.312354 -0.038092 0.219149
3.66975 7.34309 10.68485 0.128727 0.197808 -0.055309
1.42442 2.08901 11.67398 0.337439 0.174763 -0.211985
1.62766 3.35301 12.84470 0.084137 -0.301426 -0.773528
0.28528 3.45132 11.61667 0.026315 -0.537521 -0.567399
6.56709 6.90133 14.04988 0.673509 0.040689 -0.639012
7.45906 7.51857 12.51379 0.673438 -0.618856 0.724114
7.42261 5.85736 12.89867 0.137559 -1.668055 -0.438828
-----------------------------------------------------------------------------------
total drift: 0.037159 0.038860 -0.049593
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.2533249243 eV
energy without entropy= -1805.2147936593 energy(sigma->0) = -1805.24048117
d Force = 0.6643934E-01[ 0.664E-01, 0.665E-01] d Energy = 0.6643884E-01 0.505E-06
d Force =-0.9348450E-02[-0.954E-02,-0.916E-02] d Ewald =-0.9348397E-02-0.531E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.56E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 203 -------------------------------------------
--------------------------------------------
Iteration 203( 1) number of electron 1312.0000250 magnetization
--------------------------------------------
Iteration 203( 2) number of electron 1312.0000250 magnetization
--------------------------------------------
Iteration 203( 3) number of electron 1312.0000250 magnetization
--------------------------------------------
Iteration 203( 4) number of electron 1312.0000250 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -535.2326408 -509.3755893 -546.1231338 -5.3648359 -4.7210811 36.3208706
in kB -174.5445967 -166.1123594 -178.0960929 -1.7495254 -1.5395907 11.8445910
external PRESSURE = -172.9176830 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.24 kB
total pressure = -168.67 kB
Total+kin. -170.248 -161.488 -174.287 -2.303 -1.125 12.002
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12546 1.33555 16.78635 0.163478 -0.585598 0.014460
4.13401 1.63266 6.54974 -2.036896 -0.819222 -1.311806
1.37555 3.74524 1.97376 -1.143533 -0.289706 -0.666411
4.15689 4.05832 4.13374 0.969098 0.470345 1.300386
1.77538 1.76841 8.62097 -0.045604 0.930065 0.076229
4.08579 1.03089 14.66421 -0.912023 -0.745128 -1.326244
2.40407 4.12648 10.64599 0.819184 1.014976 -1.697965
4.57345 3.98553 13.02929 0.321159 -0.047369 -0.391189
1.39737 5.47891 16.39014 -1.169680 1.056723 0.641341
4.99779 5.44316 6.84066 -2.567502 1.569778 -1.110620
0.97798 10.59972 2.66107 -0.636901 -0.120822 2.297642
3.99620 10.73530 3.83893 -1.191373 1.001665 -1.825201
2.63314 6.35112 8.69407 0.751645 -2.478013 -0.124723
3.99973 6.59863 15.27444 -0.779095 0.264496 0.473667
1.39470 9.61667 12.04202 1.235806 -0.631765 1.768654
4.21372 9.19092 13.34236 -0.241994 0.344718 -0.719782
1.24038 13.26271 0.27259 -0.180911 1.187882 -0.996804
4.01200 13.25789 5.88067 -1.397542 -0.485789 -0.194345
1.52381 15.85435 2.12360 -0.288513 0.216949 -0.084065
4.09727 16.17222 4.30002 -0.289754 0.075858 -0.400228
1.49007 12.63322 7.77159 -0.655258 -0.251387 -3.180273
3.63549 12.44911 15.00143 -1.611237 -0.884018 -1.442102
1.20708 16.34061 10.87250 -2.816644 2.521264 2.536261
3.83043 15.29980 12.83594 -0.633655 -0.139140 0.238534
6.87406 1.21326 16.74820 0.898267 -0.867815 0.176529
8.16588 2.78356 6.40328 1.788377 -4.808073 -1.365061
7.01205 3.80990 2.00202 -0.580651 0.291725 -0.977679
10.05499 4.15640 4.24569 0.609529 -0.107202 -0.378667
6.64573 1.48629 8.77732 0.924815 -1.062669 1.205448
9.64062 1.56249 14.56424 0.063807 0.088998 -0.365225
7.18931 3.98560 11.03514 0.114822 -0.647166 0.460690
9.98058 4.17260 12.52788 0.282672 0.354956 0.198766
6.73076 6.66301 0.02273 0.717821 -0.268977 0.607131
9.77626 6.67758 6.79520 1.687436 2.726515 -0.175737
6.05662 9.64864 1.45866 -2.129637 -1.514975 0.324773
10.02070 9.58405 5.21205 1.054773 -0.456987 0.485104
7.09502 6.38630 8.93163 -1.806703 1.454089 1.252378
8.98566 7.02985 14.35855 2.056513 -0.069910 0.735163
6.78150 9.00648 11.19207 2.107176 0.138650 0.642964
9.74215 9.99766 12.45194 0.113485 -0.283038 -0.537861
8.04892 13.04857 15.67129 2.408798 1.038736 -0.838243
10.01594 12.21721 6.77110 0.416892 -0.241063 2.733319
6.37666 16.55782 2.34520 -1.507747 0.401694 -1.320537
7.28190 1.58735 4.11751 -1.936940 -0.109015 0.018921
7.09348 13.60933 7.76643 0.350731 -1.793287 1.811113
10.46693 13.17440 13.93587 0.088352 -0.237667 0.289805
6.58070 15.69737 10.38876 0.738481 -0.902532 -0.444698
9.59195 15.91815 12.30815 0.446852 -0.341447 0.018434
12.48508 1.94932 16.77980 0.847693 1.002330 -1.362774
16.02741 1.43674 6.61545 0.287908 -0.102630 0.303616
12.97038 4.36847 2.17003 -0.663710 -0.462211 -1.615350
15.86322 3.83927 4.27491 1.274935 -0.266197 0.297427
13.44037 1.47013 8.94835 1.350150 0.177204 2.350124
15.24557 1.38119 14.75802 -0.710045 -0.510689 0.058018
12.79654 4.42684 10.67376 -0.669268 0.416834 -0.281320
14.98516 4.45621 13.25829 -2.324630 0.693070 0.245521
13.59346 7.26315 1.11712 0.632138 -0.897247 1.184029
15.95813 6.65279 5.90929 4.185799 0.590240 0.222000
12.95716 8.58149 4.06239 0.039433 4.038306 -2.366599
15.87791 9.79981 4.92939 0.560199 -0.304525 -0.986148
12.46519 7.05763 8.59687 -3.946782 2.333575 2.478937
15.51278 6.68363 15.65069 -0.399654 -0.344894 0.217725
12.18808 9.87625 10.26867 -2.319057 0.306418 -2.880234
16.31679 9.70838 14.26867 2.169690 -1.303887 2.274162
13.00998 13.74141 15.99001 1.276100 0.152027 -1.191029
15.55973 12.86848 6.47564 0.214016 0.655884 -0.030057
14.10333 14.92421 1.83968 0.211889 0.859058 -0.588849
16.05367 15.63957 4.31908 0.024271 -0.275937 -1.122628
12.71058 12.95891 8.67572 -0.654683 0.019459 0.363520
15.95857 12.85746 15.13124 0.280620 -0.368725 0.265692
12.74428 15.72313 10.85373 0.366349 0.545762 0.263099
15.55680 15.38953 12.82236 0.335084 -0.041327 -1.036777
0.33832 16.97304 1.02728 3.882263 0.418786 -0.167202
3.19820 3.00370 5.51318 3.764779 -1.144724 -0.585633
2.25676 2.50765 0.79371 -4.019719 -0.414258 0.838108
4.97319 5.57212 4.98689 -1.482047 -2.647232 1.907851
5.55815 2.98848 3.19805 -1.197060 6.944939 -0.466776
2.81855 0.57858 7.54318 0.216642 4.136739 0.322902
0.40420 2.59274 7.48005 0.054842 -3.867889 0.541394
0.91621 1.09950 10.22036 2.071779 -2.449916 -2.756160
3.98580 2.09304 12.98085 1.305474 1.950506 3.145177
3.04108 3.05376 9.23815 -3.829585 -0.945026 1.376408
4.06668 4.69546 14.77798 3.029084 3.308356 -3.321280
6.49094 4.10819 12.84268 -2.854578 -0.741118 -3.222982
3.80261 4.98159 11.62997 -0.723640 -3.937535 1.393417
2.19143 0.49622 15.28525 1.364735 2.504164 1.926092
16.54525 2.37146 15.98817 0.188166 -3.999137 -0.816385
0.42583 4.96791 0.90965 3.855207 -1.196829 -0.678059
4.81741 12.47378 4.30739 -3.000694 -1.135631 2.262413
4.24563 10.17645 1.99311 3.657119 0.760842 2.686704
2.09291 10.81494 4.20530 1.894204 -0.921040 -3.795560
3.25039 5.11198 7.45220 2.543525 3.265542 0.839042
1.46571 5.48739 9.85829 3.710134 -1.076003 -0.724828
3.10380 7.78177 14.06523 4.667905 0.010682 1.174163
4.72255 10.71614 14.65807 -3.500824 -0.009830 -2.337919
5.83425 8.27265 12.69129 -3.175482 4.585418 -1.849519
3.28432 9.89030 11.90808 -1.502636 -2.148914 3.583282
2.90915 6.54756 16.79570 -0.180273 -1.637510 -3.769545
0.31378 6.41637 15.16920 -1.787050 -0.523163 4.482188
3.34178 15.06101 5.60833 3.091711 -1.119029 -2.335728
2.45078 14.64482 0.89940 -3.941225 -0.155913 1.276369
5.13579 0.54379 5.29154 -4.355932 -0.971033 1.290217
5.28105 15.28319 3.14860 -0.472994 3.802005 1.079172
2.75586 0.00956 3.14959 0.345460 -3.830551 0.313694
2.35940 12.28437 6.13464 2.018337 2.972975 2.717153
16.83934 13.64391 7.62830 1.009806 -3.296037 -1.870633
3.09617 13.45292 13.37624 2.172688 1.440308 1.648206
4.92249 16.28571 14.17271 -3.775447 1.284827 -1.774565
4.86341 14.87292 11.14644 0.956050 2.190854 1.758279
2.21414 16.42141 12.53637 1.377938 -2.309299 -2.498852
2.05847 11.95433 16.04359 2.193295 3.621529 0.399586
16.70826 14.03564 16.42621 1.582864 -3.905789 -1.232285
6.17319 16.63611 0.51815 1.155496 3.135371 1.991537
9.56024 2.59809 5.26861 -0.705223 2.909437 4.077177
7.90204 2.31478 1.08960 -5.055518 0.413397 -4.136306
10.90761 5.49826 5.57484 -3.871380 -1.017586 0.435616
11.54362 3.33473 3.09561 0.799288 3.581723 0.246034
8.43473 4.95494 3.12531 0.271944 0.107833 0.306099
8.18515 1.43893 7.69845 -3.176240 2.401985 0.030345
5.29620 2.53743 7.91114 -1.851477 -9.907520 2.810467
5.98660 16.77345 8.90794 2.362992 1.260656 2.549203
8.83045 2.87172 13.43109 4.042228 -0.038486 0.444430
7.17856 2.09453 10.55975 -1.180490 2.846226 -2.621908
10.41287 5.75135 13.71891 -2.964151 -0.769291 -1.090914
11.67341 3.32042 11.87482 -1.223356 3.758888 -0.887050
8.97268 4.70376 11.01700 -2.114644 -2.568410 2.885986
8.15860 0.52513 15.38300 0.560764 3.892503 0.859443
6.13802 4.84017 0.50694 2.488108 2.216210 1.327920
8.95366 7.96165 5.66951 3.791528 0.309994 1.412635
6.46299 7.75944 1.65043 -0.230293 1.174630 -3.368102
10.80115 10.47381 6.66842 -2.638756 1.633908 -2.117229
11.26583 9.37668 3.68631 1.124222 -1.100501 3.893916
8.47452 5.59111 7.82301 1.262694 13.153173 6.731506
5.79151 7.00282 7.72243 1.645901 -3.556730 0.087071
6.13933 4.99995 9.87395 4.274280 -0.045162 1.172629
9.69371 8.94746 14.21263 -0.932456 -1.394298 -2.570835
7.89313 7.70093 10.21513 -3.527152 -0.230271 -0.703361
10.89341 11.70113 12.64858 -2.820838 -0.287341 2.322886
10.59763 9.01089 11.05125 0.982236 3.894010 1.724350
7.91805 10.45988 11.85650 1.489573 -3.936724 -0.070658
8.63109 6.65387 16.33542 -2.959937 0.839604 -1.847880
5.69548 7.35577 15.60531 -2.104865 -3.052550 2.268750
6.71742 2.66780 5.43054 4.154163 -2.659713 -1.845525
5.96255 1.14342 3.00486 2.948296 -5.982602 -0.644793
8.22176 12.01752 7.51555 1.084954 3.288187 -0.729843
5.12361 13.11547 7.61088 1.594335 0.574973 -2.603104
9.08723 14.33771 13.26496 4.291300 1.360047 -1.159259
7.57120 14.23182 9.61797 -3.140395 1.701384 -1.733356
10.64429 0.24134 13.45813 -4.034106 0.169852 0.021309
10.75727 15.36967 10.80327 1.573877 1.736292 3.046422
7.79917 16.72925 11.66664 0.770645 -3.528516 -1.274461
9.76556 12.43580 15.46346 -1.972148 2.092718 -2.980350
14.92158 2.59092 5.48745 3.771125 0.320563 -0.251158
13.57349 3.43425 0.49347 -3.125963 -0.769277 1.858634
16.95140 5.10638 5.28718 -3.636005 0.009809 -0.966258
0.11503 2.79250 3.14655 -0.228420 3.907303 -0.087008
14.55238 4.95233 3.27608 -0.698545 -3.976309 -0.989299
14.96964 0.53972 8.06304 -0.789724 3.740445 -1.403402
13.04155 0.65941 10.66065 0.517585 -2.357437 -2.959560
14.62419 2.52519 13.27648 2.043039 1.681638 2.896690
13.76956 3.39070 9.22995 -2.120572 -1.826087 2.394386
14.33352 5.37058 14.81007 3.252075 0.851018 -1.190154
14.17401 5.35369 11.70564 -1.150603 -4.246641 1.366099
13.59113 0.74933 15.68644 1.475801 3.858969 0.025619
10.82809 2.62381 15.86564 0.701567 -3.199092 -1.188194
12.24293 6.00509 1.66689 4.161560 -0.906313 0.475144
16.88119 8.33801 5.74026 -3.987560 0.369224 -1.703224
14.01906 8.52824 2.48497 -3.185153 -2.562729 0.572585
16.57917 11.57879 5.45157 -3.677184 -1.024217 1.462817
16.25475 9.74295 3.09646 2.546112 1.859949 3.249349
13.96063 9.60135 5.33408 1.522273 -1.410018 -3.216861
10.72978 7.61433 8.16420 -0.455516 -3.520704 -3.667246
11.62596 5.76976 9.82051 3.121901 -2.648090 0.002342
15.02918 8.54224 15.24409 4.062401 -1.137416 -1.510256
12.60501 9.01896 8.58951 -0.821892 0.837696 3.138759
16.92110 11.20046 15.34061 -3.803602 0.309737 -2.412956
0.84655 8.80289 13.65221 -2.195524 3.260191 -1.334653
15.20472 6.41790 0.51381 -2.667212 2.490891 -2.197178
14.84070 14.33799 5.32059 3.533615 -0.558052 0.599023
13.96455 15.19945 16.93077 -1.463087 -2.697870 1.216992
16.95362 0.05677 5.49098 -3.496453 0.022353 0.084731
0.48560 14.74739 3.40878 -0.405191 4.061676 -0.517153
15.00315 16.35082 2.83636 0.290793 -3.417156 1.021088
14.04138 11.93944 7.52514 0.561376 3.636602 0.102803
11.17291 13.54591 7.61892 0.709560 -3.936366 0.271984
11.96015 11.85862 10.15444 2.103798 -1.225903 -3.116479
16.20278 13.58380 13.33294 -1.795213 2.187371 2.803473
13.62739 14.61527 9.41940 -3.518729 -1.053485 1.208152
16.26593 16.78837 14.07989 -3.374865 0.447200 -0.964326
16.34696 15.65470 11.05672 1.865789 0.650558 3.609299
13.54075 15.32626 12.63439 2.466969 0.911476 -3.188049
14.17093 12.39288 15.48300 1.830823 3.632616 -0.036062
12.02754 14.28301 14.40081 -1.298316 -3.082214 1.976660
2.78423 4.86454 2.92389 -0.314254 -2.536185 0.249825
0.65904 12.33009 1.86325 0.565368 0.466436 -0.351038
5.25690 2.11393 15.98000 0.112700 -2.214567 -0.052447
6.02143 3.96835 7.16692 -3.398356 4.649259 -0.249186
0.61634 11.31259 11.92876 4.457042 0.203501 -1.123300
4.66883 13.55883 16.05833 0.155525 0.203064 0.331569
2.13428 15.34504 9.62433 -1.175749 5.062617 1.191577
8.75171 10.79027 4.58315 0.957953 -3.869241 0.449412
8.65607 2.40948 3.14175 -0.507083 -3.074545 -0.186900
7.56351 14.92794 6.49815 1.549767 -2.206736 0.316139
11.91499 0.96188 1.27367 1.739753 -0.169026 -0.540977
12.54553 6.83060 4.65575 -7.301263 4.557346 -2.441161
13.56388 7.36590 10.09913 0.209325 -1.347073 -0.618634
13.63682 9.58030 11.42872 -3.882437 1.466380 0.875453
2.01822 3.93333 15.48831 -0.793540 1.307857 0.287640
0.80462 8.56659 10.61092 0.943619 -0.345411 0.962913
8.30753 4.36466 7.22001 3.347365 -2.000013 -0.854865
6.30924 10.13171 16.65586 -2.873075 -3.052315 -1.202794
8.18206 16.18473 2.73048 -0.218692 -1.328147 -3.404083
7.96809 16.99206 4.91321 -1.407341 2.290229 1.533960
4.06258 7.05218 9.70198 -2.101483 0.042139 -0.276241
1.31169 3.17054 11.79732 2.186390 -1.258679 -0.436103
7.41687 6.79876 13.35085 1.849101 0.899982 1.389519
4.87211 9.23930 5.07695 -1.642768 -0.103413 1.150630
2.03406 9.36790 1.27876 -1.716671 -1.523802 0.407796
15.50631 6.31019 7.96893 0.116521 -0.382993 0.607844
1.59224 7.89360 7.66949 -0.867523 -1.228839 -0.289597
1.01674 10.76765 8.69400 -0.295630 0.802361 -0.555118
2.84971 13.68577 9.02923 3.064734 -6.467532 -2.767795
7.43335 10.75532 2.64632 -1.798081 -1.053636 -2.710559
7.04559 11.97174 0.18903 2.237844 4.788264 1.798914
9.76960 12.84139 4.73732 4.290934 5.795581 0.748369
8.09394 15.13000 16.16787 1.368547 -0.962616 0.559047
15.14046 13.10799 2.18393 0.902162 0.777549 -1.223760
5.32563 9.80725 9.85331 -0.170073 1.040386 0.563497
7.01381 12.78949 13.82186 -0.752939 -2.238437 -0.216298
12.11677 14.73249 2.60623 -0.553913 2.221663 0.751618
11.72556 1.30895 7.69529 0.726061 0.123800 -1.246171
0.09954 4.74907 13.15973 -3.017916 1.552553 1.598835
14.18382 6.67609 4.84420 12.082865 -0.913051 1.344561
15.30470 10.50501 12.58268 -0.430467 0.912485 4.791191
12.78684 8.35391 16.47443 0.924787 0.655741 0.011325
11.62730 12.90045 0.35421 0.234290 0.082337 0.501704
3.25841 5.44814 2.14916 0.627672 0.121968 -0.640734
1.71778 12.45090 2.10419 1.425484 -0.663913 -0.278238
4.61906 2.39956 16.84678 0.145931 -0.231806 -0.278903
2.21605 5.58406 3.49574 -0.462681 0.243709 0.696125
0.29648 11.63856 1.10119 0.308090 -1.029277 -1.164441
5.56772 3.01284 15.45849 0.155694 0.307691 -0.226714
6.09148 8.98371 4.64830 0.753165 0.240609 -0.740940
2.25959 10.11371 0.18777 -0.253220 0.775746 -0.034923
15.02367 7.48583 8.52554 0.665530 -0.256113 -1.050549
2.44564 8.88015 7.40980 0.878517 -0.094957 0.060298
2.04768 10.48410 9.57029 -0.074039 1.015405 -0.803468
3.99609 12.94889 9.11998 0.534224 -1.333089 -0.684759
6.92167 12.01816 2.86946 -0.312860 -0.673660 -0.007230
7.27972 12.55900 1.33431 1.152644 2.615341 0.579806
8.51425 13.23211 4.53328 -0.364748 -0.022239 0.334911
6.97614 15.67729 15.68222 -0.354107 -0.742625 -0.419650
14.44705 12.31298 2.94473 -1.426296 -0.288209 0.856848
5.89154 10.04292 8.65133 0.817021 -0.156851 0.149073
6.85576 13.92027 13.15011 0.286970 0.882163 0.305883
11.95238 13.48894 3.04510 0.628587 -0.486671 -0.017646
10.65156 1.01440 8.42798 -0.003146 -0.126417 0.901355
0.31454 5.85019 12.42858 -0.537320 0.365031 -0.211274
13.56654 5.50910 5.14247 3.470319 -1.876924 1.726102
16.00965 10.26332 11.51968 0.817480 -0.711486 -0.383676
11.50656 8.08510 16.35380 -1.132916 -0.733753 0.564626
11.75071 11.56609 0.26578 0.365781 -0.282756 -0.735873
6.95111 4.05920 6.70906 -1.480516 0.464635 -0.772473
6.02739 3.81594 8.24608 0.931321 2.079741 0.593017
5.55193 3.12690 6.63307 -0.088284 2.055565 -2.103878
0.01085 11.47684 12.73828 -0.766010 1.122974 1.773496
1.40098 12.07315 11.96526 0.441525 0.242242 -0.129284
0.07166 11.43504 11.02265 -0.325121 0.417880 -0.922074
5.74299 13.51973 15.74991 -1.208398 0.297035 0.069783
4.29244 14.60618 16.04554 0.028083 -0.475375 -0.182155
4.61235 13.20171 0.10110 -0.073857 0.096509 -0.133052
1.47145 14.60608 9.19286 -2.330125 1.184453 0.491574
2.52397 16.02504 8.84187 -0.106294 0.046901 0.173888
2.98663 14.92339 10.18071 -0.121195 1.751216 1.586226
7.85350 10.27978 4.29451 -0.310078 -1.233220 1.114165
8.47444 11.45554 5.33175 -1.298384 -0.070667 1.600733
9.16872 11.39281 3.75491 -0.410392 -1.702000 -0.049859
9.56805 2.38210 3.75482 -0.092877 -0.894778 -0.960366
8.82007 1.83686 2.21208 0.668684 0.213537 0.763135
8.44622 3.46840 3.01451 0.571642 0.020653 -0.176335
6.92988 15.50122 7.13288 -1.482487 0.666798 1.458132
7.35045 14.05759 5.84896 -0.443905 -0.433991 0.178378
6.95346 15.45581 5.73598 -0.145945 0.155207 -0.211692
12.62918 1.12996 2.11753 -0.449008 -0.088032 -0.473987
10.94334 1.31186 1.50849 -1.162011 0.367731 0.468449
11.90036 16.89691 1.01970 -0.111030 -0.090619 -0.107071
13.01603 6.06612 3.96065 -3.445562 0.134366 -1.616304
12.87707 6.77194 5.72569 -3.106639 0.577375 0.999572
11.45135 6.68804 4.68378 -0.770858 -0.516081 0.093111
14.07757 8.27156 9.96288 0.974739 0.636232 -0.676661
12.91239 7.42796 10.97176 -0.409583 -0.405177 -0.402458
14.23721 6.55386 10.21851 0.795397 -0.846053 0.329840
13.39604 10.09787 12.41157 -0.889980 -0.590578 -1.513595
13.82107 8.57109 11.63516 0.251604 -0.844498 0.981202
14.50140 9.99537 10.99186 -0.090112 0.380838 -1.791262
2.24348 4.22018 14.45749 -0.447542 -0.299131 0.333236
2.88831 3.59127 16.02001 0.258434 -0.132092 0.064096
1.26156 3.17901 15.50800 -0.974621 -0.276746 -0.177039
1.36857 7.62652 10.52855 -0.389967 -0.081597 0.366222
16.73700 8.35212 10.68345 -0.201261 -0.133636 0.030045
1.01893 9.06752 9.65968 -0.423874 -0.625157 0.484566
7.85264 5.12592 6.47473 0.004877 -1.818454 -2.672597
7.69383 4.22875 8.15237 0.127193 -2.324413 0.493419
9.46443 4.53259 7.38236 0.848205 -2.874030 -1.387878
5.63759 11.03143 16.39501 0.285063 -2.462413 -0.304352
7.35610 10.33594 16.43377 0.148704 -1.576137 -0.602097
5.95090 9.29825 16.06339 -0.207576 -0.581257 -0.484737
8.72931 15.97451 1.80640 -0.100060 -0.273006 -0.424065
8.67991 0.00655 3.19839 0.325146 0.079738 -0.730344
8.22928 15.31315 3.36736 0.468034 -0.503325 -0.149666
9.01581 16.91597 4.71386 0.750294 -0.321310 0.559860
7.40643 16.14791 4.49805 0.150350 0.592874 0.670977
7.81207 0.05681 5.97355 0.072933 0.235632 0.614205
4.82745 6.32239 9.82014 0.239114 -0.603424 0.440248
4.45695 7.88386 9.12345 -0.311848 -0.036724 0.220183
3.66966 7.34299 10.68490 0.129513 0.198565 -0.056374
1.42440 2.08899 11.67413 0.338204 0.176692 -0.213653
1.62808 3.35273 12.84464 0.081023 -0.299049 -0.775051
0.28546 3.45140 11.61658 0.027052 -0.537434 -0.565858
6.56718 6.90136 14.05009 0.672730 0.041562 -0.640941
7.45953 7.51820 12.51354 0.670629 -0.617376 0.725214
7.42255 5.85739 12.89874 0.137351 -1.672651 -0.439499
-----------------------------------------------------------------------------------
total drift: 0.039286 0.035175 -0.047153
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.3200098999 eV
energy without entropy= -1805.2815530060 energy(sigma->0) = -1805.30719094
d Force = 0.6669371E-01[ 0.666E-01, 0.668E-01] d Energy = 0.6668498E-01 0.874E-05
d Force =-0.9432407E-02[-0.962E-02,-0.924E-02] d Ewald =-0.9432876E-02 0.469E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.56E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 204 -------------------------------------------
--------------------------------------------
Iteration 204( 1) number of electron 1312.0000249 magnetization
--------------------------------------------
Iteration 204( 2) number of electron 1312.0000249 magnetization
--------------------------------------------
Iteration 204( 3) number of electron 1312.0000249 magnetization
--------------------------------------------
Iteration 204( 4) number of electron 1312.0000249 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -535.3581555 -509.4725469 -546.2491417 -5.3661154 -4.7489405 36.2504968
in kB -174.5855282 -166.1439782 -178.1371853 -1.7499427 -1.5486759 11.8216414
external PRESSURE = -172.9555639 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.26 kB
total pressure = -168.70 kB
Total+kin. -170.274 -161.501 -174.318 -2.307 -1.132 11.981
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12547 1.33549 16.78637 0.162838 -0.584646 0.014630
4.13397 1.63265 6.54975 -2.034159 -0.817482 -1.310566
1.37551 3.74521 1.97375 -1.142382 -0.289331 -0.665484
4.15687 4.05832 4.13371 0.969662 0.471368 1.301007
1.77537 1.76842 8.62102 -0.045431 0.929687 0.076571
4.08574 1.03088 14.66422 -0.911384 -0.744678 -1.325865
2.40407 4.12644 10.64598 0.820345 1.017090 -1.699397
4.57339 3.98555 13.02924 0.321838 -0.046900 -0.390716
1.39738 5.47890 16.39019 -1.168983 1.055726 0.640848
4.99780 5.44314 6.84062 -2.569413 1.572951 -1.111439
0.97796 10.59974 2.66108 -0.636753 -0.119125 2.297706
3.99622 10.73533 3.83894 -1.193080 1.000881 -1.825122
2.63317 6.35116 8.69408 0.751781 -2.479497 -0.124714
3.99974 6.59866 15.27443 -0.780078 0.263059 0.472921
1.39465 9.61664 12.04199 1.237242 -0.631169 1.769074
4.21373 9.19089 13.34239 -0.241600 0.344927 -0.721371
1.24035 13.26271 0.27257 -0.182201 1.187163 -0.995029
4.01203 13.25787 5.88064 -1.397841 -0.485994 -0.194085
1.52378 15.85435 2.12358 -0.288570 0.215657 -0.083577
4.09719 16.17219 4.30001 -0.289024 0.076119 -0.401052
1.49010 12.63322 7.77154 -0.653934 -0.250646 -3.178273
3.63554 12.44914 15.00143 -1.612712 -0.885587 -1.442473
1.20710 16.34061 10.87251 -2.817009 2.522345 2.534721
3.83037 15.29985 12.83596 -0.633124 -0.139753 0.238383
6.87400 1.21327 16.74821 0.899244 -0.868409 0.176118
8.16589 2.78352 6.40324 1.787842 -4.806066 -1.362995
7.01206 3.80988 2.00199 -0.579057 0.288928 -0.976534
10.05495 4.15640 4.24567 0.610397 -0.107935 -0.377644
6.64568 1.48628 8.77736 0.923527 -1.060179 1.203521
9.64058 1.56253 14.56423 0.064297 0.088917 -0.363586
7.18930 3.98561 11.03516 0.114592 -0.647263 0.460805
9.98062 4.17260 12.52787 0.281359 0.354784 0.199433
6.73077 6.66302 0.02273 0.716473 -0.269351 0.607168
9.77625 6.67763 6.79519 1.684034 2.723101 -0.174023
6.05660 9.64862 1.45869 -2.130338 -1.513481 0.324032
10.02068 9.58405 5.21210 1.055735 -0.457519 0.486126
7.09502 6.38631 8.93170 -1.805763 1.452684 1.250033
8.98561 7.02983 14.35858 2.057574 -0.070005 0.733436
6.78151 9.00646 11.19206 2.105926 0.139605 0.643296
9.74218 9.99762 12.45189 0.112860 -0.281573 -0.538559
8.04893 13.04857 15.67134 2.410484 1.039874 -0.840671
10.01593 12.21723 6.77121 0.415407 -0.241347 2.731035
6.37663 16.55782 2.34520 -1.505753 0.401737 -1.320874
7.28191 1.58738 4.11752 -1.936185 -0.111286 0.017989
7.09346 13.60926 7.76645 0.350643 -1.792900 1.810252
10.46696 13.17445 13.93582 0.089237 -0.237647 0.291228
6.58074 15.69741 10.38875 0.738751 -0.902898 -0.443640
9.59193 15.91812 12.30818 0.446968 -0.341370 0.020475
12.48508 1.94933 16.77976 0.846919 1.000572 -1.361895
16.02745 1.43672 6.61543 0.289437 -0.102831 0.301845
12.97035 4.36845 2.17000 -0.662452 -0.463955 -1.615687
15.86322 3.83927 4.27494 1.276754 -0.264525 0.297892
13.44039 1.47011 8.94832 1.351439 0.177546 2.351015
15.24556 1.38118 14.75798 -0.711537 -0.510625 0.059112
12.79653 4.42689 10.67375 -0.670668 0.417787 -0.280589
14.98514 4.45620 13.25829 -2.324393 0.691849 0.246016
13.59351 7.26317 1.11715 0.632517 -0.897405 1.185280
15.95818 6.65285 5.90932 4.180893 0.586603 0.214026
12.95717 8.58153 4.06245 0.043381 4.028948 -2.361322
15.87796 9.79976 4.92940 0.559465 -0.304154 -0.987373
12.46511 7.05768 8.59686 -3.944800 2.333659 2.478933
15.51280 6.68364 15.65066 -0.398999 -0.345218 0.217419
12.18807 9.87626 10.26864 -2.319661 0.305332 -2.879774
16.31684 9.70836 14.26865 2.169695 -1.302585 2.274165
13.00999 13.74140 15.98999 1.276144 0.153256 -1.188808
15.55974 12.86846 6.47563 0.214136 0.656678 -0.031048
14.10336 14.92420 1.83965 0.209481 0.857705 -0.588246
16.05369 15.63956 4.31912 0.022362 -0.276736 -1.125740
12.71053 12.95892 8.67576 -0.653607 0.018127 0.362848
15.95853 12.85744 15.13122 0.279946 -0.368095 0.267704
12.74431 15.72312 10.85372 0.366020 0.544283 0.264741
15.55680 15.38954 12.82237 0.335635 -0.041133 -1.036289
0.33834 16.97305 1.02731 3.882620 0.418961 -0.167847
3.19826 3.00375 5.51321 3.764420 -1.145582 -0.585344
2.25667 2.50763 0.79366 -4.019490 -0.414983 0.837737
4.97318 5.57202 4.98692 -1.482070 -2.646825 1.906950
5.55808 2.98857 3.19809 -1.193807 6.940188 -0.468643
2.81856 0.57861 7.54317 0.216675 4.136978 0.322780
0.40421 2.59265 7.48012 0.054315 -3.867583 0.541248
0.91619 1.09945 10.22034 2.071556 -2.448264 -2.755999
3.98581 2.09305 12.98089 1.305034 1.950421 3.145065
3.04105 3.05374 9.23819 -3.829454 -0.945264 1.375787
4.06670 4.69559 14.77796 3.028310 3.307947 -3.320824
6.49087 4.10818 12.84264 -2.854370 -0.741145 -3.223000
3.80256 4.98158 11.63002 -0.723273 -3.937818 1.393234
2.19146 0.49622 15.28523 1.365044 2.504029 1.926104
16.54534 2.37142 15.98813 0.188501 -3.999434 -0.816190
0.42590 4.96791 0.90966 3.854541 -1.196772 -0.678117
4.81737 12.47382 4.30745 -3.000169 -1.135026 2.262654
4.24560 10.17650 1.99317 3.657893 0.760689 2.686280
2.09294 10.81494 4.20525 1.894842 -0.921023 -3.794187
3.25038 5.11203 7.45219 2.543699 3.265056 0.839086
1.46574 5.48740 9.85831 3.709307 -1.076471 -0.724594
3.10386 7.78180 14.06521 4.668005 0.010804 1.174477
4.72255 10.71620 14.65810 -3.500857 -0.009270 -2.337713
5.83418 8.27276 12.69120 -3.173304 4.583011 -1.848027
3.28432 9.89030 11.90810 -1.503184 -2.149360 3.583466
2.90913 6.54749 16.79562 -0.179972 -1.636899 -3.769013
0.31379 6.41636 15.16931 -1.787821 -0.522915 4.480950
3.34184 15.06106 5.60831 3.091372 -1.119188 -2.335831
2.45079 14.64475 0.89942 -3.940604 -0.154311 1.276027
5.13572 0.54387 5.29154 -4.355997 -0.970804 1.290549
5.28107 15.28324 3.14857 -0.473764 3.801328 1.079497
2.75589 0.00947 3.14951 0.345313 -3.829940 0.314157
2.35938 12.28441 6.13467 2.018736 2.972879 2.716123
16.83932 13.64385 7.62829 1.009462 -3.295544 -1.870673
3.09618 13.45296 13.37625 2.172654 1.441358 1.647562
4.92248 16.28578 14.17265 -3.776383 1.284405 -1.774599
4.86344 14.87294 11.14651 0.955982 2.191245 1.758217
2.21414 16.42137 12.53631 1.378455 -2.309175 -2.497662
2.05851 11.95434 16.04362 2.193470 3.621206 0.398739
16.70831 14.03558 16.42621 1.582671 -3.904912 -1.233283
6.17322 16.63619 0.51812 1.154997 3.135202 1.991275
9.56019 2.59811 5.26872 -0.703532 2.909905 4.072866
7.90200 2.31480 1.08951 -5.055392 0.415330 -4.133457
10.90757 5.49825 5.57479 -3.874280 -1.022852 0.435200
11.54361 3.33476 3.09560 0.796321 3.581985 0.247639
8.43475 4.95494 3.12534 0.273114 0.111112 0.306955
8.18515 1.43900 7.69853 -3.175437 2.401267 0.030052
5.29621 2.53729 7.91118 -1.846997 -9.901965 2.805536
5.98665 16.77358 8.90792 2.362787 1.259327 2.550003
8.83045 2.87175 13.43113 4.042296 -0.038327 0.443722
7.17853 2.09456 10.55974 -1.180619 2.845803 -2.622331
10.41286 5.75137 13.71890 -2.963759 -0.769265 -1.090780
11.67343 3.32046 11.87481 -1.223006 3.758646 -0.887696
8.97266 4.70371 11.01699 -2.114325 -2.568233 2.886071
8.15864 0.52519 15.38300 0.560298 3.891657 0.859121
6.13805 4.84016 0.50697 2.489073 2.215417 1.329183
8.95362 7.96161 5.66953 3.792157 0.310285 1.412085
6.46300 7.75947 1.65040 -0.228885 1.174110 -3.367980
10.80113 10.47384 6.66835 -2.638413 1.633229 -2.116853
11.26582 9.37668 3.68627 1.123091 -1.100297 3.893019
8.47445 5.59122 7.82310 1.256439 13.128237 6.719087
5.79150 7.00275 7.72245 1.646557 -3.556392 0.087729
6.13930 4.99997 9.87400 4.275000 -0.045003 1.172261
9.69370 8.94742 14.21266 -0.932478 -1.395170 -2.569296
7.89311 7.70095 10.21515 -3.526895 -0.231309 -0.703721
10.89344 11.70113 12.64861 -2.820761 -0.287566 2.322267
10.59761 9.01094 11.05123 0.982453 3.893598 1.724135
7.91804 10.45982 11.85644 1.489836 -3.936955 -0.070219
8.63111 6.65385 16.33536 -2.959467 0.840547 -1.846773
5.69546 7.35572 15.60529 -2.103915 -3.052431 2.269727
6.71750 2.66780 5.43056 4.152567 -2.659647 -1.845619
5.96263 1.14328 3.00479 2.945964 -5.976308 -0.643088
8.22182 12.01746 7.51549 1.085100 3.288411 -0.729179
5.12360 13.11547 7.61085 1.595879 0.575014 -2.604143
9.08727 14.33781 13.26496 4.290549 1.360339 -1.159975
7.57118 14.23180 9.61805 -3.140338 1.702065 -1.733467
10.64426 0.24136 13.45810 -4.034306 0.169383 0.020340
10.75729 15.36962 10.80338 1.574404 1.736901 3.045040
7.79915 16.72920 11.66663 0.770252 -3.528303 -1.275357
9.76549 12.43586 15.46338 -1.971633 2.091625 -2.979209
14.92168 2.59089 5.48744 3.770210 0.320393 -0.250224
13.57344 3.43419 0.49345 -3.125337 -0.766740 1.859380
16.95137 5.10634 5.28720 -3.633996 0.005736 -0.966712
0.11512 2.79248 3.14662 -0.228995 3.907286 -0.087561
14.55237 4.95222 3.27604 -0.698948 -3.976044 -0.988991
14.96963 0.53970 8.06298 -0.791037 3.740590 -1.402599
13.04154 0.65937 10.66061 0.517539 -2.356730 -2.960818
14.62422 2.52522 13.27660 2.042941 1.681712 2.895653
13.76948 3.39073 9.22989 -2.120177 -1.827635 2.393722
14.33360 5.37058 14.81010 3.251609 0.851740 -1.190061
14.17404 5.35369 11.70564 -1.150889 -4.247184 1.366106
13.59106 0.74944 15.68644 1.477397 3.858432 0.024327
10.82812 2.62377 15.86568 0.700927 -3.198030 -1.189172
12.24294 6.00511 1.66693 4.160742 -0.905091 0.473809
16.88113 8.33796 5.74026 -3.987045 0.370479 -1.702525
14.01899 8.52832 2.48500 -3.184779 -2.563242 0.570338
16.57908 11.57885 5.45157 -3.676475 -1.024515 1.463563
16.25473 9.74297 3.09653 2.545356 1.858769 3.249708
13.96067 9.60128 5.33407 1.521097 -1.408010 -3.216751
10.72974 7.61429 8.16419 -0.455571 -3.520421 -3.667022
11.62599 5.76969 9.82051 3.121852 -2.648535 0.002703
15.02926 8.54225 15.24409 4.061967 -1.138118 -1.509923
12.60500 9.01897 8.58952 -0.821925 0.837255 3.138804
16.92104 11.20048 15.34061 -3.802783 0.308727 -2.413469
0.84656 8.80290 13.65217 -2.195905 3.259922 -1.334322
15.20465 6.41792 0.51375 -2.667507 2.491279 -2.196499
14.84073 14.33795 5.32059 3.533373 -0.557750 0.600139
13.96452 15.19941 16.93089 -1.462024 -2.696690 1.214600
16.95359 0.05678 5.49099 -3.496318 0.023105 0.085947
0.48559 14.74748 3.40881 -0.404031 4.061042 -0.517030
15.00318 16.35072 2.83633 0.292260 -3.414998 1.022359
14.04133 11.93952 7.52516 0.560973 3.636295 0.103482
11.17292 13.54586 7.61889 0.709346 -3.935799 0.272861
11.96025 11.85865 10.15447 2.103556 -1.225343 -3.116988
16.20277 13.58386 13.33300 -1.795224 2.187620 2.802127
13.62731 14.61525 9.41937 -3.518960 -1.052659 1.208321
16.26585 16.78840 14.07981 -3.374523 0.446998 -0.964476
16.34695 15.65478 11.05673 1.865268 0.650252 3.609795
13.54077 15.32632 12.63431 2.466323 0.911387 -3.188570
14.17092 12.39292 15.48302 1.831530 3.631332 -0.037200
12.02750 14.28299 14.40082 -1.298590 -3.081823 1.974867
2.78429 4.86449 2.92391 -0.315495 -2.534103 0.247885
0.65916 12.33012 1.86325 0.567038 0.463209 -0.354054
5.25692 2.11387 15.98000 0.110382 -2.212907 -0.050489
6.02142 3.96854 7.16685 -3.405854 4.641746 -0.244192
0.61645 11.31261 11.92875 4.460348 0.203753 -1.127617
4.66878 13.55882 16.05824 0.157214 0.206669 0.334721
2.13425 15.34515 9.62436 -1.173100 5.064213 1.195806
8.75176 10.79016 4.58320 0.961046 -3.868069 0.443932
8.65610 2.40939 3.14168 -0.505356 -3.073184 -0.185884
7.56353 14.92788 6.49813 1.545428 -2.205155 0.312540
11.91505 0.96189 1.27365 1.743038 -0.169428 -0.541004
12.54532 6.83058 4.65568 -7.308829 4.548366 -2.432909
13.56390 7.36587 10.09919 0.203341 -1.349881 -0.618264
13.63678 9.58028 11.42870 -3.885867 1.470086 0.879163
2.01821 3.93331 15.48824 -0.795163 1.309752 0.289106
0.80458 8.56660 10.61096 0.943326 -0.348513 0.961190
8.30762 4.36462 7.22001 3.350452 -1.987499 -0.849183
6.30924 10.13160 16.65584 -2.874273 -3.048309 -1.200785
8.18206 16.18479 2.73045 -0.219841 -1.330672 -3.406259
7.96808 16.99196 4.91330 -1.409175 2.293160 1.531307
4.06261 7.05213 9.70203 -2.104596 0.043461 -0.276526
1.31180 3.17058 11.79725 2.187430 -1.260175 -0.432287
7.41682 6.79870 13.35089 1.850263 0.904399 1.390315
4.87217 9.23930 5.07690 -1.643694 -0.102781 1.151126
2.03409 9.36786 1.27884 -1.716499 -1.522518 0.405777
15.50629 6.31015 7.96894 0.115532 -0.378980 0.609545
1.59224 7.89359 7.66948 -0.866708 -1.228311 -0.289196
1.01672 10.76763 8.69397 -0.292201 0.802230 -0.552543
2.84978 13.68574 9.02920 3.071155 -6.471346 -2.764768
7.43335 10.75534 2.64631 -1.796936 -1.050160 -2.708568
7.04561 11.97178 0.18902 2.234148 4.782124 1.799026
9.76962 12.84140 4.73735 4.289288 5.791438 0.748966
8.09393 15.13003 16.16787 1.367536 -0.962829 0.558825
15.14044 13.10799 2.18385 0.904397 0.779034 -1.225338
5.32558 9.80723 9.85333 -0.168855 1.040175 0.561856
7.01385 12.78946 13.82189 -0.752539 -2.239446 -0.216165
12.11674 14.73251 2.60620 -0.553889 2.222343 0.751177
11.72556 1.30900 7.69527 0.724110 0.123320 -1.245204
0.09952 4.74913 13.15976 -3.014914 1.550995 1.597282
14.18392 6.67607 4.84423 12.082079 -0.909660 1.350600
15.30475 10.50502 12.58272 -0.433813 0.913339 4.792422
12.78685 8.35387 16.47444 0.923875 0.656321 0.011541
11.62735 12.90048 0.35420 0.233699 0.080748 0.501468
3.25820 5.44833 2.14910 0.627385 0.120301 -0.639066
1.71809 12.45079 2.10403 1.423225 -0.665046 -0.279206
4.61906 2.39942 16.84695 0.147597 -0.232180 -0.281816
2.21595 5.58398 3.49573 -0.461905 0.242313 0.695894
0.29701 11.63820 1.10106 0.310193 -1.025961 -1.161612
5.56764 3.01282 15.45843 0.155270 0.306944 -0.225802
6.09143 8.98374 4.64809 0.754444 0.240313 -0.741416
2.25936 10.11393 0.18788 -0.253248 0.774343 -0.033769
15.02378 7.48608 8.52556 0.666750 -0.260196 -1.051716
2.44575 8.88007 7.40985 0.878052 -0.095160 0.060291
2.04801 10.48434 9.57021 -0.077699 1.015057 -0.805617
3.99628 12.94853 9.11973 0.526874 -1.331148 -0.686409
6.92159 12.01837 2.86935 -0.311260 -0.677043 -0.007512
7.27981 12.55934 1.33415 1.152023 2.613675 0.578593
8.51427 13.23206 4.53328 -0.365545 -0.021861 0.335136
6.97597 15.67696 15.68215 -0.354200 -0.741925 -0.419380
14.44713 12.31297 2.94460 -1.427867 -0.289634 0.858379
5.89154 10.04294 8.65129 0.815982 -0.157162 0.150833
6.85543 13.92010 13.15003 0.286776 0.883103 0.305785
11.95249 13.48893 3.04501 0.628553 -0.487026 -0.017710
10.65162 1.01407 8.42797 -0.002467 -0.126438 0.900597
0.31418 5.85030 12.42853 -0.536884 0.364605 -0.211195
13.56711 5.50880 5.14290 3.465854 -1.864867 1.722895
16.00974 10.26334 11.51990 0.819154 -0.712554 -0.387344
11.50668 8.08476 16.35372 -1.134000 -0.734028 0.564588
11.75098 11.56610 0.26557 0.365221 -0.282056 -0.735629
6.95076 4.05916 6.70873 -1.471333 0.466614 -0.773766
6.02716 3.81643 8.24612 0.929819 2.076086 0.589380
5.55194 3.12732 6.63257 -0.089806 2.054759 -2.097553
0.01139 11.47715 12.73835 -0.770851 1.123260 1.779090
1.40117 12.07315 11.96514 0.441422 0.240881 -0.129907
0.07162 11.43528 11.02279 -0.325543 0.417628 -0.922503
5.74303 13.51983 15.74992 -1.210010 0.297255 0.069724
4.29228 14.60626 16.04579 0.029306 -0.478397 -0.182692
4.61237 13.20156 0.10103 -0.073860 0.096803 -0.134200
1.47120 14.60635 9.19289 -2.324978 1.184609 0.492190
2.52407 16.02528 8.84195 -0.107827 0.044582 0.175862
2.98667 14.92397 10.18125 -0.127920 1.750201 1.578176
7.85346 10.27972 4.29487 -0.312788 -1.233902 1.109865
8.47431 11.45530 5.33163 -1.298991 -0.064825 1.606238
9.16874 11.39276 3.75499 -0.410447 -1.701880 -0.050565
9.56807 2.38188 3.75480 -0.093085 -0.895981 -0.959754
8.82018 1.83659 2.21208 0.667897 0.215710 0.763781
8.44669 3.46852 3.01484 0.568404 0.017598 -0.179736
6.92980 15.50115 7.13291 -1.481268 0.664778 1.456177
7.35044 14.05728 5.84905 -0.443728 -0.430532 0.180236
6.95336 15.45583 5.73584 -0.142636 0.151964 -0.207931
12.62937 1.12994 2.11752 -0.450729 -0.088196 -0.475683
10.94346 1.31206 1.50830 -1.163774 0.368082 0.469423
11.90036 16.89688 1.01964 -0.111162 -0.089338 -0.106574
13.01556 6.06589 3.96024 -3.441213 0.141365 -1.604692
12.87644 6.77226 5.72602 -3.105276 0.577699 0.982906
11.45105 6.68796 4.68395 -0.762561 -0.513107 0.086458
14.07756 8.27138 9.96288 0.977094 0.640918 -0.676600
12.91220 7.42792 10.97169 -0.408384 -0.404110 -0.402762
14.23707 6.55378 10.21867 0.796582 -0.847020 0.329521
13.39569 10.09789 12.41157 -0.887305 -0.590672 -1.515555
13.82134 8.57130 11.63541 0.251489 -0.850204 0.980813
14.50114 9.99538 10.99170 -0.085199 0.383948 -1.791442
2.24334 4.22032 14.45747 -0.446304 -0.299142 0.332099
2.88820 3.59138 16.02010 0.260222 -0.132917 0.063921
1.26154 3.17903 15.50792 -0.975014 -0.277365 -0.176972
1.36864 7.62657 10.52820 -0.390949 -0.080705 0.368327
16.73694 8.35198 10.68334 -0.199855 -0.133266 0.030169
1.01896 9.06734 9.65968 -0.424019 -0.622497 0.483510
7.85236 5.12565 6.47400 0.011545 -1.818959 -2.660775
7.69367 4.22789 8.15245 0.135029 -2.315470 0.487229
9.46516 4.53213 7.38196 0.833856 -2.867981 -1.385656
5.63718 11.03115 16.39470 0.289579 -2.462666 -0.301784
7.35610 10.33569 16.43348 0.148629 -1.574261 -0.601351
5.95075 9.29800 16.06362 -0.206558 -0.580541 -0.485097
8.72937 15.97455 1.80637 -0.101127 -0.273161 -0.423667
8.68015 0.00644 3.19817 0.325953 0.083339 -0.726541
8.22929 15.31317 3.36725 0.467907 -0.503933 -0.148697
9.01579 16.91588 4.71417 0.752018 -0.321974 0.557940
7.40628 16.14796 4.49809 0.150593 0.591719 0.670055
7.81195 0.05682 5.97356 0.072119 0.235553 0.616649
4.82744 6.32244 9.82021 0.241154 -0.605704 0.440452
4.45688 7.88365 9.12322 -0.311293 -0.035310 0.221187
3.66958 7.34288 10.68496 0.130259 0.199315 -0.057325
1.42439 2.08897 11.67428 0.337602 0.176852 -0.214960
1.62850 3.35244 12.84458 0.079084 -0.296755 -0.774850
0.28564 3.45148 11.61648 0.024097 -0.536479 -0.565164
6.56727 6.90139 14.05029 0.671783 0.042459 -0.642724
7.45999 7.51783 12.51328 0.667828 -0.615744 0.726200
7.42249 5.85742 12.89882 0.137163 -1.677403 -0.440221
-----------------------------------------------------------------------------------
total drift: 0.037119 0.040918 -0.049637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.3869558088 eV
energy without entropy= -1805.3492549903 energy(sigma->0) = -1805.37438887
d Force = 0.6694670E-01[ 0.669E-01, 0.670E-01] d Energy = 0.6694591E-01 0.795E-06
d Force =-0.9526993E-02[-0.972E-02,-0.933E-02] d Ewald =-0.9526715E-02-0.278E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.56E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 205 -------------------------------------------
--------------------------------------------
Iteration 205( 1) number of electron 1312.0000248 magnetization
--------------------------------------------
Iteration 205( 2) number of electron 1312.0000248 magnetization
--------------------------------------------
Iteration 205( 3) number of electron 1312.0000248 magnetization
--------------------------------------------
Iteration 205( 4) number of electron 1312.0000248 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -535.4011697 -509.5614432 -546.2999583 -5.3696857 -4.7707184 36.2473997
in kB -174.5995556 -166.1729681 -178.1537571 -1.7511070 -1.5557779 11.8206314
external PRESSURE = -172.9754269 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.27 kB
total pressure = -168.70 kB
Total+kin. -170.274 -161.510 -174.324 -2.312 -1.137 11.982
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12549 1.33542 16.78639 0.161884 -0.585417 0.015257
4.13393 1.63264 6.54976 -2.031487 -0.816201 -1.308264
1.37546 3.74518 1.97375 -1.141794 -0.289658 -0.664714
4.15685 4.05833 4.13368 0.971822 0.470445 1.301224
1.77537 1.76843 8.62107 -0.045733 0.930046 0.075494
4.08569 1.03087 14.66422 -0.910882 -0.744551 -1.326034
2.40408 4.12639 10.64597 0.821545 1.018647 -1.700885
4.57333 3.98556 13.02919 0.322348 -0.046283 -0.390560
1.39739 5.47889 16.39023 -1.168373 1.055880 0.639185
4.99782 5.44311 6.84058 -2.570955 1.575879 -1.111133
0.97795 10.59976 2.66108 -0.637189 -0.114451 2.296144
3.99624 10.73535 3.83894 -1.196229 1.000408 -1.825757
2.63320 6.35120 8.69408 0.751658 -2.480696 -0.124327
3.99975 6.59868 15.27443 -0.780327 0.262189 0.471895
1.39461 9.61661 12.04196 1.238846 -0.630725 1.769696
4.21374 9.19086 13.34242 -0.241524 0.345825 -0.722641
1.24032 13.26270 0.27255 -0.184622 1.185334 -0.990379
4.01206 13.25786 5.88061 -1.398672 -0.486172 -0.194943
1.52375 15.85435 2.12355 -0.289104 0.211511 -0.083034
4.09711 16.17217 4.30000 -0.289981 0.076402 -0.401995
1.49012 12.63322 7.77148 -0.658863 -0.249390 -3.178607
3.63558 12.44917 15.00143 -1.615758 -0.887462 -1.441796
1.20712 16.34061 10.87251 -2.819025 2.523070 2.538278
3.83031 15.29991 12.83599 -0.632937 -0.141209 0.238411
6.87395 1.21328 16.74823 0.900639 -0.868513 0.176001
8.16589 2.78348 6.40319 1.789411 -4.804329 -1.360438
7.01206 3.80985 2.00196 -0.577766 0.289187 -0.975737
10.05491 4.15640 4.24565 0.611539 -0.107093 -0.376991
6.64564 1.48626 8.77741 0.922397 -1.057385 1.201305
9.64055 1.56257 14.56423 0.064313 0.088884 -0.362973
7.18930 3.98561 11.03517 0.114363 -0.647491 0.460861
9.98066 4.17259 12.52786 0.280871 0.355155 0.199583
6.73077 6.66302 0.02273 0.715921 -0.269887 0.607190
9.77625 6.67767 6.79519 1.681990 2.719508 -0.172804
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8.72944 15.97459 1.80634 -0.102331 -0.273290 -0.422592
8.68038 0.00633 3.19794 0.326458 0.086221 -0.722942
8.22930 15.31319 3.36714 0.467957 -0.503923 -0.148228
9.01577 16.91579 4.71447 0.752493 -0.322590 0.556238
7.40612 16.14801 4.49813 0.151202 0.591192 0.669436
7.81184 0.05683 5.97358 0.071542 0.235492 0.618286
4.82743 6.32248 9.82028 0.243073 -0.607851 0.440638
4.45681 7.88344 9.12299 -0.310804 -0.033968 0.222231
3.66949 7.34278 10.68502 0.131046 0.200006 -0.058517
1.42438 2.08896 11.67443 0.337336 0.176935 -0.216471
1.62891 3.35215 12.84452 0.076831 -0.294576 -0.774986
0.28582 3.45155 11.61639 0.022486 -0.535931 -0.564235
6.56736 6.90142 14.05049 0.671003 0.043378 -0.644566
7.46046 7.51746 12.51303 0.664957 -0.614248 0.727212
7.42242 5.85745 12.89890 0.136939 -1.681845 -0.440871
-----------------------------------------------------------------------------------
total drift: 0.039651 0.044758 -0.051242
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.4541482539 eV
energy without entropy= -1805.4167882449 energy(sigma->0) = -1805.44169492
d Force = 0.6719612E-01[ 0.671E-01, 0.673E-01] d Energy = 0.6719245E-01 0.367E-05
d Force =-0.9631770E-02[-0.982E-02,-0.944E-02] d Ewald =-0.9631457E-02-0.313E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.56E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 206 -------------------------------------------
--------------------------------------------
Iteration 206( 1) number of electron 1312.0000247 magnetization
--------------------------------------------
Iteration 206( 2) number of electron 1312.0000247 magnetization
--------------------------------------------
Iteration 206( 3) number of electron 1312.0000247 magnetization
--------------------------------------------
Iteration 206( 4) number of electron 1312.0000247 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -535.4682619 -509.6067662 -546.4134151 -5.3898069 -4.7785222 36.2239707
in kB -174.6214350 -166.1877484 -178.1907564 -1.7576687 -1.5583228 11.8129910
external PRESSURE = -172.9999800 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.29 kB
total pressure = -168.71 kB
Total+kin. -170.282 -161.506 -174.351 -2.322 -1.137 11.976
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12550 1.33536 16.78640 0.161577 -0.585794 0.015521
4.13388 1.63263 6.54977 -2.028457 -0.814790 -1.305837
1.37542 3.74515 1.97375 -1.141484 -0.290252 -0.664358
4.15684 4.05834 4.13365 0.973529 0.470097 1.302051
1.77537 1.76844 8.62112 -0.047774 0.930039 0.075976
4.08563 1.03086 14.66423 -0.910400 -0.744610 -1.326029
2.40409 4.12635 10.64596 0.822325 1.019892 -1.702119
4.57327 3.98558 13.02914 0.322928 -0.045773 -0.390139
1.39740 5.47888 16.39028 -1.168387 1.056116 0.637099
4.99783 5.44309 6.84054 -2.572204 1.578450 -1.110913
0.97793 10.59978 2.66109 -0.637215 -0.112272 2.295818
3.99626 10.73537 3.83894 -1.198121 1.000119 -1.827069
2.63322 6.35124 8.69409 0.751195 -2.482128 -0.123789
3.99976 6.59871 15.27442 -0.779775 0.261617 0.471032
1.39456 9.61658 12.04193 1.239852 -0.630229 1.770650
4.21375 9.19083 13.34244 -0.241740 0.346420 -0.723644
1.24029 13.26269 0.27253 -0.185401 1.184642 -0.988440
4.01209 13.25785 5.88058 -1.399401 -0.486859 -0.194482
1.52371 15.85435 2.12352 -0.288988 0.208917 -0.082632
4.09703 16.17215 4.29999 -0.290541 0.076812 -0.402726
1.49014 12.63322 7.77143 -0.654257 -0.248754 -3.175545
3.63563 12.44919 15.00143 -1.617976 -0.888817 -1.441759
1.20713 16.34061 10.87252 -2.818550 2.524915 2.533346
3.83025 15.29997 12.83602 -0.632929 -0.142120 0.238326
6.87390 1.21329 16.74824 0.900977 -0.868338 0.175825
8.16590 2.78344 6.40315 1.790676 -4.803673 -1.357533
7.01206 3.80982 2.00193 -0.575721 0.289073 -0.974927
10.05487 4.15640 4.24563 0.611406 -0.108143 -0.376326
6.64559 1.48625 8.77746 0.922236 -1.054732 1.198566
9.64052 1.56260 14.56422 0.063706 0.088537 -0.363528
7.18929 3.98562 11.03518 0.114471 -0.648028 0.460772
9.98069 4.17259 12.52785 0.281433 0.355992 0.199394
6.73078 6.66303 0.02274 0.717888 -0.268378 0.607373
9.77625 6.67772 6.79518 1.677601 2.717286 -0.171720
6.05654 9.64858 1.45876 -2.129129 -1.512028 0.321982
10.02065 9.58404 5.21222 1.058968 -0.458863 0.483109
7.09501 6.38634 8.93184 -1.803414 1.448363 1.245163
8.98553 7.02980 14.35864 2.057816 -0.070872 0.735202
6.78154 9.00644 11.19203 2.102843 0.140171 0.645172
9.74223 9.99754 12.45179 0.111607 -0.281603 -0.536643
8.04896 13.04856 15.67143 2.410722 1.040531 -0.841653
10.01593 12.21727 6.77141 0.414688 -0.241345 2.725317
6.37658 16.55782 2.34519 -1.503574 0.401761 -1.320685
7.28193 1.58742 4.11754 -1.934157 -0.115185 0.017261
7.09341 13.60911 7.76649 0.349878 -1.790936 1.808980
10.46703 13.17453 13.93571 0.090494 -0.237234 0.294680
6.58081 15.69749 10.38874 0.738775 -0.903094 -0.441428
9.59188 15.91805 12.30822 0.448092 -0.341762 0.020282
12.48508 1.94934 16.77969 0.847251 0.999020 -1.360074
16.02752 1.43668 6.61538 0.288518 -0.106850 0.301998
12.97028 4.36841 2.16994 -0.663846 -0.462571 -1.614702
15.86322 3.83925 4.27498 1.274102 -0.267292 0.299676
13.44045 1.47007 8.94827 1.348001 0.176863 2.346708
15.24556 1.38117 14.75790 -0.712201 -0.510048 0.058834
12.79652 4.42698 10.67374 -0.670735 0.414832 -0.283660
14.98510 4.45616 13.25831 -2.322009 0.692736 0.246572
13.59363 7.26321 1.11720 0.630048 -0.894994 1.183850
15.95826 6.65295 5.90937 4.182193 0.590339 0.218091
12.95720 8.58163 4.06256 0.039725 4.027893 -2.365440
15.87806 9.79967 4.92943 0.558465 -0.301107 -0.992642
12.46496 7.05778 8.59685 -3.941656 2.332392 2.480897
15.51284 6.68366 15.65059 -0.400532 -0.343031 0.219003
12.18805 9.87629 10.26860 -2.319076 0.302260 -2.879594
16.31694 9.70833 14.26860 2.169153 -1.300196 2.275884
13.01001 13.74138 15.98994 1.277664 0.154238 -1.182201
15.55975 12.86840 6.47561 0.214451 0.660730 -0.035302
14.10343 14.92417 1.83959 0.207293 0.852446 -0.584705
16.05374 15.63953 4.31920 0.019168 -0.277865 -1.130564
12.71045 12.95895 8.67584 -0.650266 0.018912 0.360784
15.95847 12.85740 15.13120 0.280948 -0.366771 0.273959
12.74435 15.72310 10.85371 0.365907 0.547452 0.264599
15.55681 15.38955 12.82239 0.335797 -0.042331 -1.036485
0.33839 16.97306 1.02739 3.882817 0.421714 -0.170136
3.19839 3.00384 5.51327 3.763661 -1.145997 -0.586070
2.25649 2.50760 0.79356 -4.018618 -0.414591 0.838161
4.97315 5.57183 4.98697 -1.483261 -2.645866 1.903692
5.55793 2.98875 3.19816 -1.195200 6.935216 -0.466931
2.81859 0.57868 7.54315 0.218167 4.137302 0.321690
0.40422 2.59248 7.48025 0.055894 -3.866177 0.541154
0.91613 1.09937 10.22030 2.072142 -2.447048 -2.755000
3.98584 2.09306 12.98097 1.304155 1.950181 3.145045
3.04098 3.05370 9.23825 -3.828932 -0.945282 1.374948
4.06674 4.69583 14.77791 3.026546 3.306666 -3.319744
6.49074 4.10817 12.84257 -2.853835 -0.741286 -3.222773
3.80245 4.98156 11.63012 -0.722468 -3.938109 1.392934
2.19153 0.49620 15.28519 1.365360 2.504391 1.925955
16.54550 2.37136 15.98804 0.188032 -3.999842 -0.815555
0.42602 4.96791 0.90968 3.853835 -1.197388 -0.676504
4.81730 12.47390 4.30758 -2.998668 -1.133740 2.263882
4.24555 10.17662 1.99330 3.658827 0.760116 2.686273
2.09299 10.81495 4.20515 1.897631 -0.921355 -3.790356
3.25038 5.11214 7.45218 2.544521 3.264353 0.837997
1.46582 5.48742 9.85836 3.708925 -1.077223 -0.724610
3.10399 7.78185 14.06519 4.667781 0.010488 1.175045
4.72255 10.71631 14.65817 -3.500086 -0.008971 -2.338129
5.83404 8.27299 12.69103 -3.168322 4.578700 -1.845974
3.28430 9.89032 11.90814 -1.503580 -2.150140 3.583284
2.90911 6.54736 16.79545 -0.180082 -1.636773 -3.767067
0.31380 6.41634 15.16953 -1.787566 -0.523179 4.480530
3.34196 15.06116 5.60826 3.091667 -1.118867 -2.335941
2.45080 14.64459 0.89945 -3.939071 -0.149489 1.275547
5.13558 0.54402 5.29155 -4.356223 -0.970151 1.290997
5.28111 15.28335 3.14849 -0.472748 3.800599 1.079438
2.75595 0.00930 3.14933 0.346628 -3.827756 0.315857
2.35934 12.28447 6.13475 2.019768 2.972627 2.714918
16.83929 13.64372 7.62827 1.009246 -3.295532 -1.870215
3.09619 13.45305 13.37628 2.172887 1.443492 1.645661
4.92246 16.28594 14.17253 -3.777393 1.284379 -1.774050
4.86351 14.87297 11.14666 0.955915 2.191971 1.757398
2.21414 16.42130 12.53619 1.378879 -2.308476 -2.495973
2.05858 11.95436 16.04368 2.194644 3.620317 0.395850
16.70843 14.03546 16.42620 1.580990 -3.903485 -1.236652
6.17326 16.63633 0.51804 1.154603 3.134684 1.991716
9.56007 2.59814 5.26893 -0.704032 2.909743 4.066100
7.90192 2.31485 1.08933 -5.054593 0.414789 -4.131316
10.90749 5.49823 5.57468 -3.874314 -1.021669 0.435322
11.54360 3.33481 3.09558 0.796397 3.581882 0.246686
8.43478 4.95494 3.12542 0.273346 0.107556 0.307469
8.18515 1.43913 7.69868 -3.176464 2.400587 0.028637
5.29621 2.53702 7.91126 -1.839600 -9.894810 2.798739
5.98675 16.77385 8.90788 2.362250 1.256315 2.551091
8.83046 2.87181 13.43123 4.042440 -0.039226 0.443982
7.17848 2.09461 10.55973 -1.181464 2.845134 -2.622771
10.41284 5.75140 13.71888 -2.962923 -0.770341 -1.091239
11.67347 3.32054 11.87480 -1.223597 3.758813 -0.886488
8.97262 4.70360 11.01697 -2.114417 -2.567503 2.886521
8.15872 0.52532 15.38301 0.560520 3.891272 0.858814
6.13810 4.84015 0.50702 2.488117 2.214907 1.328977
8.95355 7.96153 5.66956 3.792858 0.310375 1.413749
6.46303 7.75954 1.65036 -0.230324 1.172408 -3.367047
10.80108 10.47389 6.66822 -2.637780 1.633016 -2.114014
11.26581 9.37666 3.68620 1.122719 -1.099403 3.896542
8.47431 5.59146 7.82328 1.244883 13.078979 6.695630
5.79149 7.00260 7.72249 1.647703 -3.555007 0.088670
6.13923 5.00000 9.87410 4.276300 -0.044018 1.171265
9.69368 8.94734 14.21272 -0.932466 -1.394795 -2.571127
7.89306 7.70099 10.21518 -3.526356 -0.232370 -0.704715
10.89350 11.70114 12.64867 -2.820713 -0.287411 2.320905
10.59759 9.01103 11.05120 0.982351 3.893542 1.723967
7.91803 10.45971 11.85631 1.490514 -3.936558 -0.070509
8.63116 6.65380 16.33525 -2.959940 0.839806 -1.847414
5.69544 7.35562 15.60524 -2.104648 -3.052089 2.269771
6.71767 2.66780 5.43059 4.149526 -2.660163 -1.848076
5.96279 1.14300 3.00466 2.943935 -5.967625 -0.641124
8.22193 12.01734 7.51538 1.085494 3.288241 -0.727378
5.12358 13.11549 7.61079 1.597548 0.574398 -2.603730
9.08734 14.33801 13.26494 4.289223 1.360283 -1.160838
7.57115 14.23176 9.61821 -3.140006 1.702407 -1.733983
10.64420 0.24141 13.45803 -4.034513 0.169380 0.021073
10.75733 15.36953 10.80360 1.573718 1.736313 3.044119
7.79912 16.72909 11.66661 0.769986 -3.527947 -1.275721
9.76534 12.43598 15.46323 -1.970212 2.091291 -2.978578
14.92186 2.59083 5.48741 3.770732 0.323397 -0.251241
13.57335 3.43408 0.49339 -3.124667 -0.765868 1.858848
16.95131 5.10627 5.28725 -3.634667 0.008740 -0.967443
0.11530 2.79243 3.14677 -0.228388 3.908556 -0.090067
14.55235 4.95200 3.27598 -0.697324 -3.976208 -0.988047
14.96962 0.53965 8.06285 -0.789174 3.741062 -1.401285
13.04152 0.65928 10.66051 0.517908 -2.358522 -2.957486
14.62430 2.52528 13.27684 2.042497 1.680476 2.895135
13.76931 3.39077 9.22978 -2.118403 -1.825308 2.395496
14.33375 5.37057 14.81017 3.250779 0.850973 -1.190806
14.17408 5.35369 11.70563 -1.150946 -4.247130 1.367487
13.59092 0.74968 15.68643 1.478625 3.857843 0.023405
10.82817 2.62369 15.86577 0.700799 -3.197518 -1.189834
12.24297 6.00514 1.66702 4.161547 -0.907934 0.473762
16.88102 8.33785 5.74025 -3.986220 0.368703 -1.701561
14.01885 8.52847 2.48508 -3.183104 -2.564910 0.570901
16.57892 11.57898 5.45157 -3.675842 -1.026236 1.465984
16.25470 9.74302 3.09667 2.544154 1.855523 3.252459
13.96074 9.60114 5.33406 1.520896 -1.409503 -3.215367
10.72965 7.61421 8.16416 -0.455553 -3.519460 -3.667074
11.62605 5.76955 9.82050 3.121610 -2.646704 0.002959
15.02942 8.54227 15.24409 4.061829 -1.139553 -1.510644
12.60499 9.01899 8.58953 -0.822428 0.837382 3.138970
16.92091 11.20052 15.34061 -3.801795 0.307101 -2.415916
0.84658 8.80293 13.65210 -2.196021 3.259350 -1.334559
15.20450 6.41798 0.51361 -2.664744 2.489847 -2.194929
14.84079 14.33788 5.32059 3.533715 -0.559481 0.602727
13.96447 15.19932 16.93113 -1.461765 -2.694187 1.208790
16.95352 0.05681 5.49099 -3.493700 0.024654 0.087361
0.48557 14.74766 3.40888 -0.401707 4.060453 -0.517310
15.00325 16.35053 2.83628 0.293923 -3.411431 1.023018
14.04122 11.93967 7.52520 0.559654 3.635055 0.105470
11.17292 13.54576 7.61885 0.707888 -3.937020 0.274446
11.96044 11.85870 10.15452 2.102786 -1.225491 -3.117427
16.20277 13.58398 13.33311 -1.795908 2.188714 2.798571
13.62713 14.61521 9.41931 -3.518823 -1.054131 1.209413
16.26570 16.78846 14.07966 -3.374417 0.447896 -0.963820
16.34692 15.65494 11.05676 1.865041 0.649374 3.610799
13.54080 15.32646 12.63415 2.466007 0.910025 -3.187935
14.17092 12.39300 15.48305 1.831337 3.630462 -0.040017
12.02742 14.28294 14.40085 -1.300073 -3.081192 1.971089
2.78440 4.86439 2.92397 -0.318337 -2.527794 0.244303
0.65940 12.33018 1.86325 0.570625 0.456157 -0.359880
5.25696 2.11375 15.98001 0.106010 -2.209582 -0.046626
6.02142 3.96894 7.16673 -3.421632 4.627217 -0.237667
0.61667 11.31264 11.92873 4.466685 0.204950 -1.135940
4.66868 13.55879 16.05807 0.161009 0.213817 0.340570
2.13418 15.34537 9.62442 -1.162835 5.057080 1.196609
8.75186 10.78993 4.58330 0.960736 -3.872117 0.436164
8.65616 2.40920 3.14154 -0.502200 -3.070569 -0.184678
7.56359 14.92775 6.49810 1.535347 -2.202395 0.304891
11.91515 0.96191 1.27362 1.748703 -0.171164 -0.541465
12.54492 6.83054 4.65553 -7.266667 4.532516 -2.419876
13.56394 7.36581 10.09929 0.191681 -1.355510 -0.617500
13.63669 9.58024 11.42865 -3.894680 1.477980 0.886053
2.01819 3.93328 15.48809 -0.798652 1.313282 0.292558
0.80450 8.56660 10.61105 0.942581 -0.354599 0.957338
8.30779 4.36455 7.22001 3.355388 -1.961053 -0.839134
6.30924 10.13140 16.65580 -2.877789 -3.042333 -1.201197
8.18205 16.18490 2.73038 -0.220698 -1.336826 -3.410836
7.96806 16.99177 4.91348 -1.412791 2.298423 1.524983
4.06266 7.05205 9.70214 -2.110440 0.046217 -0.277175
1.31202 3.17066 11.79711 2.189201 -1.265570 -0.425886
7.41672 6.79858 13.35096 1.853114 0.913171 1.390626
4.87229 9.23931 5.07680 -1.645235 -0.102417 1.152776
2.03416 9.36779 1.27900 -1.715639 -1.521501 0.402405
15.50624 6.31008 7.96897 0.112756 -0.371346 0.611525
1.59223 7.89359 7.66946 -0.864998 -1.227463 -0.289194
1.01666 10.76760 8.69392 -0.285033 0.801899 -0.547285
2.84992 13.68566 9.02913 3.074870 -6.464684 -2.756126
7.43335 10.75539 2.64630 -1.799480 -1.041356 -2.703804
7.04563 11.97186 0.18898 2.230312 4.772992 1.796858
9.76968 12.84144 4.73741 4.287163 5.788273 0.750494
8.09390 15.13010 16.16788 1.366204 -0.963095 0.557625
15.14040 13.10799 2.18368 0.908470 0.783144 -1.227867
5.32547 9.80721 9.85338 -0.166025 1.040017 0.558063
7.01394 12.78940 13.82196 -0.751306 -2.240774 -0.216326
12.11668 14.73256 2.60613 -0.555033 2.223425 0.750212
11.72557 1.30911 7.69524 0.723102 0.124365 -1.242660
0.09949 4.74923 13.15982 -3.013356 1.549984 1.593484
14.18411 6.67603 4.84427 12.034811 -0.919786 1.342650
15.30486 10.50504 12.58279 -0.438659 0.914936 4.795988
12.78689 8.35380 16.47446 0.926244 0.656097 0.011903
11.62744 12.90052 0.35417 0.233061 0.077988 0.499710
3.25778 5.44869 2.14899 0.626594 0.117246 -0.635227
1.71870 12.45058 2.10372 1.418508 -0.667555 -0.281508
4.61907 2.39915 16.84730 0.151136 -0.232860 -0.287643
2.21574 5.58382 3.49570 -0.460370 0.240489 0.695389
0.29808 11.63747 1.10080 0.314397 -1.019344 -1.156008
5.56750 3.01277 15.45832 0.154481 0.305437 -0.223734
6.09134 8.98378 4.64767 0.756891 0.239511 -0.742307
2.25889 10.11437 0.18810 -0.253333 0.771459 -0.031323
15.02400 7.48658 8.52560 0.669067 -0.267407 -1.054679
2.44598 8.87993 7.40994 0.876912 -0.095603 0.060323
2.04868 10.48482 9.57004 -0.085056 1.014322 -0.809733
3.99668 12.94780 9.11924 0.516015 -1.324917 -0.687198
6.92144 12.01880 2.86914 -0.308529 -0.684032 -0.009014
7.27997 12.56003 1.33383 1.150814 2.611262 0.576961
8.51432 13.23197 4.53326 -0.366038 -0.022017 0.335302
6.97565 15.67630 15.68202 -0.352977 -0.740764 -0.418491
14.44730 12.31294 2.94434 -1.431449 -0.292357 0.861102
5.89154 10.04298 8.65122 0.813991 -0.157811 0.154181
6.85477 13.91976 13.14988 0.286487 0.884508 0.305324
11.95271 13.48892 3.04485 0.628773 -0.487322 -0.018325
10.65174 1.01341 8.42794 -0.000529 -0.126157 0.899614
0.31347 5.85052 12.42844 -0.536602 0.362685 -0.209893
13.56826 5.50821 5.14377 3.455262 -1.846108 1.712865
16.00992 10.26337 11.52034 0.822113 -0.714401 -0.394509
11.50691 8.08410 16.35355 -1.134469 -0.734654 0.563991
11.75153 11.56611 0.26515 0.364537 -0.279397 -0.735244
6.95006 4.05908 6.70805 -1.453259 0.470638 -0.776078
6.02669 3.81740 8.24620 0.926964 2.068415 0.581300
5.55198 3.12815 6.63155 -0.092197 2.055462 -2.083954
0.01245 11.47776 12.73849 -0.780000 1.123670 1.789675
1.40154 12.07315 11.96489 0.441247 0.238053 -0.131295
0.07153 11.43576 11.02306 -0.326512 0.417235 -0.923367
5.74311 13.52003 15.74994 -1.213004 0.297568 0.069777
4.29195 14.60640 16.04628 0.031540 -0.484686 -0.183847
4.61240 13.20125 0.10088 -0.073958 0.097358 -0.136822
1.47069 14.60690 9.19295 -2.316758 1.182151 0.491836
2.52428 16.02575 8.84211 -0.110569 0.040256 0.178962
2.98674 14.92513 10.18233 -0.136382 1.744447 1.564299
7.85338 10.27961 4.29559 -0.312458 -1.234804 1.104600
8.47407 11.45482 5.33141 -1.298817 -0.054440 1.615480
9.16879 11.39266 3.75516 -0.410921 -1.702727 -0.050364
9.56811 2.38144 3.75475 -0.093148 -0.897780 -0.957572
8.82038 1.83604 2.21210 0.666345 0.220294 0.764953
8.44762 3.46876 3.01551 0.562490 0.015330 -0.186270
6.92964 15.50102 7.13297 -1.478474 0.660336 1.452083
7.35041 14.05665 5.84925 -0.443589 -0.423554 0.184195
6.95316 15.45589 5.73556 -0.135806 0.145269 -0.200027
12.62975 1.12989 2.11752 -0.455358 -0.089054 -0.479996
10.94368 1.31248 1.50792 -1.165826 0.368120 0.471401
11.90036 16.89682 1.01952 -0.111665 -0.086061 -0.105244
13.01462 6.06543 3.95943 -3.433328 0.148882 -1.585696
12.87516 6.77291 5.72667 -3.095138 0.571303 0.967721
11.45044 6.68779 4.68428 -0.761213 -0.511860 0.086289
14.07753 8.27104 9.96286 0.981860 0.650492 -0.676579
12.91181 7.42784 10.97154 -0.405914 -0.402051 -0.403067
14.23678 6.55361 10.21899 0.798943 -0.849173 0.328929
13.39498 10.09794 12.41158 -0.881606 -0.591420 -1.520410
13.82190 8.57173 11.63593 0.250957 -0.860884 0.979907
14.50061 9.99541 10.99139 -0.076271 0.390017 -1.791171
2.24306 4.22059 14.45745 -0.443893 -0.299109 0.330079
2.88798 3.59160 16.02026 0.263652 -0.134599 0.063369
1.26151 3.17908 15.50778 -0.975564 -0.278545 -0.176883
1.36877 7.62665 10.52750 -0.392823 -0.079116 0.372534
16.73682 8.35168 10.68314 -0.197323 -0.132555 0.030447
1.01903 9.06698 9.65969 -0.424333 -0.617036 0.481196
7.85181 5.12509 6.47255 0.026102 -1.821054 -2.636181
7.69333 4.22617 8.15262 0.150912 -2.297442 0.473905
9.46662 4.53121 7.38114 0.804425 -2.855684 -1.381732
5.63637 11.03058 16.39409 0.299777 -2.463508 -0.296684
7.35612 10.33519 16.43290 0.144610 -1.570928 -0.599566
5.95044 9.29749 16.06407 -0.205021 -0.578628 -0.484033
8.72950 15.97463 1.80630 -0.103126 -0.273630 -0.422292
8.68061 0.00622 3.19772 0.327318 0.089558 -0.719025
8.22931 15.31322 3.36702 0.468061 -0.504391 -0.147563
9.01575 16.91569 4.71477 0.753877 -0.323178 0.554398
7.40596 16.14806 4.49818 0.151212 0.589920 0.668618
7.81172 0.05684 5.97359 0.070908 0.235336 0.620421
4.82741 6.32251 9.82036 0.245107 -0.610084 0.440851
4.45674 7.88322 9.12277 -0.310281 -0.032613 0.223222
3.66941 7.34268 10.68508 0.131771 0.200713 -0.059529
1.42437 2.08894 11.67457 0.337259 0.178070 -0.218025
1.62933 3.35186 12.84446 0.074445 -0.292149 -0.775542
0.28600 3.45163 11.61629 0.020964 -0.535261 -0.563169
6.56745 6.90145 14.05069 0.670052 0.044316 -0.646115
7.46093 7.51709 12.51278 0.662050 -0.612551 0.727838
7.42236 5.85748 12.89897 0.136698 -1.686410 -0.441669
-----------------------------------------------------------------------------------
total drift: 0.037673 0.041423 -0.051555
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.5215960785 eV
energy without entropy= -1805.4851390405 energy(sigma->0) = -1805.50944373
d Force = 0.6744645E-01[ 0.674E-01, 0.675E-01] d Energy = 0.6744782E-01-0.137E-05
d Force =-0.9746528E-02[-0.994E-02,-0.955E-02] d Ewald =-0.9746516E-02-0.114E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.57E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 207 -------------------------------------------
--------------------------------------------
Iteration 207( 1) number of electron 1312.0000246 magnetization
--------------------------------------------
Iteration 207( 2) number of electron 1312.0000246 magnetization
--------------------------------------------
Iteration 207( 3) number of electron 1312.0000246 magnetization
--------------------------------------------
Iteration 207( 4) number of electron 1312.0000246 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -535.5181426 -509.6757842 -546.4602209 -5.3881088 -4.7897550 36.2296488
in kB -174.6377016 -166.2102559 -178.2060203 -1.7571150 -1.5619859 11.8148427
external PRESSURE = -173.0179926 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.30 kB
total pressure = -168.72 kB
Total+kin. -170.284 -161.509 -174.356 -2.325 -1.139 11.980
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12552 1.33529 16.78642 0.161886 -0.584349 0.014800
4.13384 1.63262 6.54978 -2.025482 -0.813276 -1.303340
1.37538 3.74512 1.97374 -1.141153 -0.290535 -0.663903
4.15682 4.05835 4.13362 0.975340 0.468960 1.302048
1.77537 1.76845 8.62117 -0.048636 0.929683 0.075637
4.08558 1.03085 14.66423 -0.909945 -0.744691 -1.325751
2.40409 4.12631 10.64594 0.823337 1.020685 -1.703229
4.57320 3.98559 13.02909 0.323281 -0.045589 -0.389519
1.39741 5.47887 16.39032 -1.169057 1.055541 0.635310
4.99785 5.44307 6.84049 -2.573174 1.580677 -1.111011
0.97792 10.59980 2.66109 -0.636802 -0.114496 2.298137
3.99627 10.73539 3.83894 -1.197349 1.000291 -1.827623
2.63325 6.35129 8.69410 0.750949 -2.483629 -0.123632
3.99978 6.59874 15.27442 -0.779225 0.260448 0.470319
1.39451 9.61655 12.04189 1.240720 -0.629471 1.771250
4.21376 9.19079 13.34247 -0.242294 0.346442 -0.725385
1.24027 13.26269 0.27251 -0.183895 1.186016 -0.991367
4.01212 13.25784 5.88056 -1.399731 -0.486589 -0.193773
1.52368 15.85435 2.12349 -0.287898 0.210369 -0.082152
4.09696 16.17213 4.29998 -0.289907 0.076994 -0.402353
1.49016 12.63321 7.77137 -0.656032 -0.247646 -3.174279
3.63567 12.44922 15.00142 -1.617968 -0.889193 -1.443676
1.20715 16.34062 10.87253 -2.820238 2.525593 2.534549
3.83019 15.30002 12.83605 -0.632463 -0.142096 0.237844
6.87385 1.21330 16.74826 0.901588 -0.868051 0.175797
8.16591 2.78340 6.40310 1.792577 -4.802529 -1.354182
7.01206 3.80980 2.00191 -0.574449 0.289894 -0.974234
10.05483 4.15641 4.24560 0.611697 -0.107305 -0.375506
6.64554 1.48623 8.77750 0.921456 -1.052248 1.195622
9.64049 1.56264 14.56421 0.062740 0.087529 -0.364269
7.18928 3.98563 11.03520 0.114471 -0.648791 0.460541
9.98073 4.17259 12.52784 0.282059 0.356571 0.199162
6.73078 6.66303 0.02274 0.719034 -0.268340 0.607620
9.77625 6.67777 6.79518 1.674753 2.714746 -0.171115
6.05652 9.64856 1.45879 -2.126144 -1.511520 0.320869
10.02064 9.58404 5.21227 1.060463 -0.459048 0.481434
7.09501 6.38635 8.93191 -1.801887 1.445711 1.242258
8.98548 7.02979 14.35867 2.057932 -0.071432 0.736980
6.78155 9.00643 11.19202 2.101718 0.140327 0.646122
9.74225 9.99750 12.45174 0.111167 -0.282449 -0.535487
8.04897 13.04856 15.67148 2.409552 1.041070 -0.841170
10.01593 12.21729 6.77152 0.414731 -0.241503 2.722858
6.37656 16.55782 2.34519 -1.502737 0.401915 -1.320828
7.28194 1.58744 4.11755 -1.933154 -0.117191 0.016884
7.09339 13.60904 7.76650 0.350250 -1.789992 1.808694
10.46706 13.17457 13.93566 0.088532 -0.237743 0.294932
6.58085 15.69753 10.38873 0.739197 -0.903262 -0.440660
9.59185 15.91801 12.30824 0.449047 -0.341552 0.018606
12.48508 1.94934 16.77966 0.848487 1.000448 -1.361057
16.02756 1.43666 6.61536 0.286581 -0.107008 0.304278
12.97025 4.36839 2.16991 -0.664541 -0.460549 -1.613558
15.86321 3.83925 4.27500 1.273122 -0.268249 0.299432
13.44047 1.47005 8.94824 1.345530 0.176356 2.345273
15.24555 1.38116 14.75786 -0.711229 -0.508737 0.057812
12.79651 4.42703 10.67374 -0.670356 0.412956 -0.285505
14.98507 4.45614 13.25832 -2.320844 0.693406 0.247189
13.59369 7.26323 1.11723 0.628638 -0.894513 1.182467
15.95830 6.65301 5.90940 4.183332 0.591600 0.221826
12.95721 8.58168 4.06262 0.035584 4.027808 -2.368818
15.87811 9.79962 4.92944 0.556787 -0.301062 -0.991664
12.46488 7.05783 8.59684 -3.940184 2.331813 2.481677
15.51285 6.68366 15.65056 -0.401469 -0.342515 0.220316
12.18804 9.87631 10.26857 -2.318241 0.301751 -2.879803
16.31699 9.70832 14.26858 2.167784 -1.301167 2.274983
13.01002 13.74136 15.98992 1.275973 0.153048 -1.182835
15.55976 12.86837 6.47559 0.214792 0.660791 -0.033236
14.10347 14.92416 1.83956 0.206934 0.855201 -0.584850
16.05376 15.63951 4.31925 0.020549 -0.277337 -1.128018
12.71041 12.95896 8.67588 -0.649421 0.020367 0.360756
15.95843 12.85739 15.13118 0.282801 -0.367771 0.272232
12.74437 15.72308 10.85370 0.365807 0.549156 0.263553
15.55682 15.38956 12.82240 0.335060 -0.041274 -1.038145
0.33841 16.97306 1.02742 3.882572 0.420810 -0.169962
3.19845 3.00388 5.51330 3.763144 -1.146239 -0.586068
2.25640 2.50759 0.79351 -4.018142 -0.414939 0.838283
4.97313 5.57173 4.98699 -1.483812 -2.645024 1.902248
5.55785 2.98885 3.19820 -1.197267 6.933871 -0.464889
2.81861 0.57872 7.54314 0.218811 4.137300 0.321162
0.40423 2.59239 7.48032 0.056590 -3.865600 0.540666
0.91610 1.09933 10.22028 2.072697 -2.447258 -2.754194
3.98585 2.09306 12.98101 1.303782 1.950340 3.144642
3.04095 3.05368 9.23829 -3.828692 -0.945029 1.374797
4.06675 4.69596 14.77789 3.025661 3.306185 -3.319237
6.49067 4.10817 12.84253 -2.853520 -0.741236 -3.222706
3.80240 4.98155 11.63017 -0.722139 -3.938100 1.392565
2.19156 0.49619 15.28517 1.365278 2.504148 1.925918
16.54558 2.37132 15.98800 0.187400 -4.000196 -0.815079
0.42608 4.96791 0.90968 3.853449 -1.197349 -0.675740
4.81727 12.47394 4.30764 -2.998890 -1.134142 2.263635
4.24552 10.17668 1.99336 3.658171 0.760186 2.686689
2.09301 10.81496 4.20510 1.896786 -0.921124 -3.790202
3.25038 5.11219 7.45218 2.544680 3.264158 0.837767
1.46585 5.48743 9.85838 3.709004 -1.077542 -0.724668
3.10406 7.78188 14.06517 4.667587 0.010705 1.175105
4.72255 10.71637 14.65820 -3.500628 -0.008285 -2.338062
5.83397 8.27311 12.69094 -3.165884 4.576775 -1.845042
3.28430 9.89032 11.90816 -1.503224 -2.150361 3.583216
2.90909 6.54730 16.79536 -0.179883 -1.635940 -3.765898
0.31380 6.41634 15.16964 -1.787084 -0.523004 4.480240
3.34202 15.06121 5.60823 3.091147 -1.118592 -2.336344
2.45081 14.64451 0.89947 -3.940342 -0.149917 1.275431
5.13551 0.54410 5.29155 -4.356207 -0.969896 1.291181
5.28113 15.28340 3.14846 -0.472335 3.800292 1.079203
2.75598 0.00921 3.14925 0.345753 -3.827606 0.315975
2.35932 12.28451 6.13479 2.020058 2.971999 2.714240
16.83928 13.64366 7.62826 1.008438 -3.295322 -1.871102
3.09619 13.45310 13.37629 2.172783 1.443230 1.645755
4.92245 16.28602 14.17248 -3.777835 1.284025 -1.773861
4.86355 14.87298 11.14673 0.955317 2.192110 1.757036
2.21413 16.42126 12.53612 1.379089 -2.308255 -2.495492
2.05862 11.95438 16.04370 2.193507 3.620255 0.397018
16.70848 14.03541 16.42619 1.580450 -3.903257 -1.235649
6.17328 16.63640 0.51801 1.154611 3.134167 1.992219
9.56002 2.59816 5.26904 -0.704782 2.908803 4.063766
7.90187 2.31488 1.08923 -5.054067 0.413684 -4.130936
10.90745 5.49822 5.57463 -3.873121 -1.018909 0.437210
11.54360 3.33484 3.09556 0.798439 3.580948 0.244905
8.43480 4.95493 3.12545 0.272918 0.103238 0.307293
8.18515 1.43919 7.69876 -3.177239 2.400454 0.027887
5.29622 2.53688 7.91131 -1.836525 -9.892735 2.796543
5.98680 16.77398 8.90786 2.361881 1.254842 2.551800
8.83046 2.87183 13.43127 4.042553 -0.039601 0.444305
7.17845 2.09464 10.55972 -1.182010 2.845104 -2.622707
10.41282 5.75141 13.71888 -2.962735 -0.770877 -1.091631
11.67349 3.32058 11.87479 -1.224156 3.759009 -0.885570
8.97260 4.70355 11.01696 -2.114643 -2.566942 2.886678
8.15876 0.52538 15.38301 0.560996 3.891391 0.858695
6.13813 4.84015 0.50704 2.487369 2.215736 1.327989
8.95351 7.96149 5.66958 3.792860 0.310004 1.415340
6.46304 7.75957 1.65034 -0.232030 1.171886 -3.366547
10.80105 10.47392 6.66815 -2.637082 1.632773 -2.112084
11.26581 9.37665 3.68616 1.123732 -1.098321 3.898602
8.47423 5.59158 7.82337 1.239485 13.054988 6.684352
5.79149 7.00253 7.72251 1.648016 -3.553746 0.089308
6.13920 5.00001 9.87416 4.276697 -0.043294 1.170976
9.69366 8.94729 14.21275 -0.932632 -1.394320 -2.573075
7.89304 7.70101 10.21520 -3.526223 -0.232495 -0.705011
10.89353 11.70114 12.64869 -2.820483 -0.286613 2.320723
10.59757 9.01107 11.05118 0.981793 3.893526 1.724243
7.91803 10.45965 11.85624 1.490539 -3.936225 -0.070811
8.63118 6.65378 16.33520 -2.960511 0.839243 -1.848344
5.69543 7.35556 15.60522 -2.105405 -3.051677 2.269273
6.71775 2.66779 5.43061 4.148711 -2.660815 -1.849840
5.96287 1.14286 3.00460 2.943899 -5.964550 -0.640283
8.22199 12.01728 7.51532 1.085405 3.288040 -0.726351
5.12357 13.11550 7.61075 1.597075 0.573750 -2.602596
9.08737 14.33811 13.26494 4.289103 1.359453 -1.160547
7.57113 14.23173 9.61829 -3.140232 1.702553 -1.733945
10.64417 0.24143 13.45799 -4.034453 0.169532 0.021997
10.75736 15.36949 10.80371 1.572878 1.735775 3.044469
7.79911 16.72903 11.66660 0.769721 -3.527876 -1.275556
9.76527 12.43603 15.46315 -1.968664 2.091616 -2.978861
14.92196 2.59080 5.48739 3.771103 0.323588 -0.251743
13.57331 3.43402 0.49336 -3.124968 -0.767536 1.858113
16.95128 5.10623 5.28727 -3.635668 0.011611 -0.967204
0.11539 2.79241 3.14685 -0.228349 3.908542 -0.090957
14.55234 4.95189 3.27595 -0.696496 -3.975815 -0.987123
14.96961 0.53963 8.06279 -0.787179 3.740997 -1.401680
13.04151 0.65924 10.66046 0.518291 -2.359217 -2.955940
14.62433 2.52531 13.27696 2.042082 1.679560 2.895045
13.76922 3.39079 9.22972 -2.117245 -1.823713 2.396426
14.33383 5.37057 14.81020 3.250428 0.850437 -1.191520
14.17410 5.35369 11.70563 -1.150945 -4.246960 1.368077
13.59084 0.74979 15.68643 1.477969 3.856944 0.024114
10.82819 2.62365 15.86582 0.701524 -3.197867 -1.189121
12.24298 6.00516 1.66706 4.162198 -0.909855 0.473932
16.88097 8.33780 5.74024 -3.985497 0.368759 -1.701960
14.01878 8.52855 2.48511 -3.181480 -2.564517 0.572044
16.57884 11.57904 5.45157 -3.675486 -1.026670 1.465417
16.25468 9.74304 3.09675 2.545097 1.856174 3.251792
13.96077 9.60107 5.33406 1.521992 -1.409715 -3.214804
10.72961 7.61417 8.16415 -0.455503 -3.518884 -3.666770
11.62608 5.76948 9.82050 3.121292 -2.645560 0.003257
15.02950 8.54229 15.24409 4.062047 -1.139169 -1.511026
12.60499 9.01900 8.58953 -0.822553 0.836807 3.139120
16.92085 11.20054 15.34060 -3.801607 0.308351 -2.415126
0.84659 8.80295 13.65207 -2.195621 3.259202 -1.334313
15.20443 6.41801 0.51354 -2.662910 2.489001 -2.193927
14.84082 14.33784 5.32060 3.534059 -0.559026 0.601095
13.96444 15.19928 16.93125 -1.461192 -2.693747 1.209680
16.95348 0.05682 5.49099 -3.493230 0.023564 0.086115
0.48556 14.74776 3.40892 -0.402508 4.059923 -0.517471
15.00329 16.35043 2.83625 0.292554 -3.412224 1.021753
14.04117 11.93974 7.52522 0.559830 3.634301 0.105037
11.17292 13.54571 7.61882 0.707350 -3.937681 0.274756
11.96054 11.85873 10.15455 2.102062 -1.226218 -3.117320
16.20276 13.58404 13.33317 -1.796219 2.188196 2.799231
13.62705 14.61519 9.41929 -3.518436 -1.055026 1.209772
16.26562 16.78848 14.07959 -3.374446 0.447877 -0.962921
16.34690 15.65502 11.05677 1.865385 0.648810 3.611035
13.54081 15.32652 12.63408 2.466402 0.909250 -3.186797
14.17092 12.39304 15.48307 1.830810 3.631367 -0.039524
12.02738 14.28291 14.40086 -1.298967 -3.081011 1.971664
2.78445 4.86434 2.92399 -0.319706 -2.524476 0.242698
0.65952 12.33021 1.86325 0.571090 0.451341 -0.362933
5.25698 2.11369 15.98002 0.104008 -2.207765 -0.044919
6.02142 3.96914 7.16667 -3.429501 4.620246 -0.235264
0.61677 11.31266 11.92873 4.470023 0.205352 -1.140097
4.66863 13.55878 16.05799 0.161959 0.217267 0.343800
2.13415 15.34549 9.62445 -1.153778 5.046659 1.190494
8.75190 10.78982 4.58336 0.958748 -3.875807 0.432722
8.65620 2.40911 3.14147 -0.500542 -3.069142 -0.184176
7.56362 14.92769 6.49809 1.529914 -2.200859 0.300947
11.91520 0.96192 1.27360 1.751136 -0.173171 -0.540612
12.54472 6.83052 4.65546 -7.239359 4.525033 -2.413023
13.56395 7.36578 10.09934 0.186053 -1.358148 -0.617204
13.63665 9.58022 11.42863 -3.899004 1.481581 0.889326
2.01817 3.93327 15.48802 -0.800265 1.315154 0.294164
0.80445 8.56661 10.61109 0.942265 -0.357769 0.955420
8.30787 4.36451 7.22000 3.357401 -1.948009 -0.834698
6.30924 10.13129 16.65577 -2.880432 -3.040143 -1.202591
8.18205 16.18496 2.73035 -0.220149 -1.340088 -3.412750
7.96804 16.99168 4.91357 -1.414346 2.300662 1.521786
4.06269 7.05201 9.70219 -2.113338 0.047714 -0.277378
1.31213 3.17070 11.79704 2.190040 -1.268425 -0.423101
7.41667 6.79852 13.35099 1.854613 0.917395 1.390401
4.87234 9.23932 5.07675 -1.646516 -0.102262 1.153642
2.03419 9.36775 1.27908 -1.716135 -1.518869 0.400824
15.50621 6.31004 7.96899 0.111729 -0.367512 0.612483
1.59223 7.89358 7.66945 -0.864160 -1.227014 -0.289242
1.01664 10.76759 8.69389 -0.281054 0.801840 -0.544681
2.84999 13.68562 9.02910 3.069697 -6.449835 -2.750197
7.43335 10.75541 2.64629 -1.802416 -1.037045 -2.701099
7.04564 11.97190 0.18897 2.229232 4.769699 1.795173
9.76971 12.84146 4.73744 4.286631 5.788154 0.750812
8.09389 15.13014 16.16788 1.365768 -0.963313 0.556647
15.14037 13.10799 2.18359 0.909970 0.782542 -1.229429
5.32542 9.80719 9.85341 -0.164702 1.040215 0.556065
7.01398 12.78937 13.82200 -0.750914 -2.241266 -0.216463
12.11666 14.73259 2.60610 -0.553285 2.222394 0.750368
11.72557 1.30917 7.69523 0.723033 0.125078 -1.241926
0.09947 4.74929 13.15985 -3.012798 1.549764 1.591444
14.18421 6.67601 4.84429 12.006277 -0.925942 1.337096
15.30492 10.50504 12.58282 -0.441399 0.915587 4.797977
12.78690 8.35376 16.47447 0.928046 0.656447 0.011830
11.62749 12.90054 0.35416 0.234094 0.075701 0.499041
3.25756 5.44888 2.14893 0.626260 0.115685 -0.633373
1.71902 12.45047 2.10356 1.414025 -0.667630 -0.281827
4.61907 2.39901 16.84747 0.152916 -0.233210 -0.290614
2.21564 5.58374 3.49569 -0.459668 0.239559 0.695270
0.29861 11.63711 1.10067 0.316344 -1.015266 -1.152299
5.56742 3.01274 15.45827 0.154101 0.304652 -0.222675
6.09130 8.98381 4.64746 0.758016 0.239172 -0.742830
2.25866 10.11459 0.18821 -0.253283 0.769791 -0.030314
15.02412 7.48683 8.52562 0.670126 -0.270799 -1.056097
2.44610 8.87986 7.40999 0.876379 -0.095773 0.060438
2.04902 10.48506 9.56996 -0.088625 1.013987 -0.811707
3.99688 12.94744 9.11900 0.514011 -1.319797 -0.685547
6.92136 12.01901 2.86903 -0.307190 -0.687521 -0.010011
7.28006 12.56038 1.33367 1.150256 2.610012 0.576097
8.51434 13.23192 4.53326 -0.365920 -0.022135 0.335167
6.97548 15.67597 15.68195 -0.352084 -0.740127 -0.417959
14.44738 12.31292 2.94421 -1.431911 -0.293674 0.862507
5.89154 10.04300 8.65119 0.813003 -0.158084 0.155919
6.85444 13.91960 13.14980 0.286565 0.885091 0.304980
11.95282 13.48892 3.04477 0.628130 -0.487101 -0.017926
10.65180 1.01308 8.42793 0.000505 -0.126101 0.898987
0.31311 5.85064 12.42839 -0.536523 0.361660 -0.209147
13.56884 5.50791 5.14421 3.449991 -1.836709 1.707545
16.01001 10.26338 11.52056 0.823695 -0.715117 -0.397979
11.50702 8.08377 16.35347 -1.134464 -0.734857 0.563572
11.75181 11.56611 0.26494 0.364044 -0.277615 -0.734976
6.94971 4.05904 6.70770 -1.444309 0.472724 -0.777117
6.02646 3.81790 8.24624 0.925641 2.064415 0.576978
5.55200 3.12857 6.63104 -0.093203 2.056579 -2.076803
0.01298 11.47807 12.73856 -0.784533 1.123820 1.794797
1.40173 12.07316 11.96476 0.441376 0.236808 -0.132095
0.07148 11.43600 11.02320 -0.326929 0.416988 -0.923801
5.74315 13.52014 15.74995 -1.214557 0.297523 0.069769
4.29179 14.60648 16.04653 0.032756 -0.487877 -0.184574
4.61241 13.20109 0.10080 -0.073803 0.097679 -0.138217
1.47043 14.60717 9.19298 -2.314903 1.178813 0.490245
2.52438 16.02599 8.84219 -0.111667 0.038372 0.179997
2.98678 14.92571 10.18287 -0.136211 1.738995 1.559545
7.85333 10.27955 4.29595 -0.311061 -1.235357 1.102971
8.47394 11.45458 5.33131 -1.298395 -0.049242 1.620152
9.16881 11.39260 3.75524 -0.411182 -1.703166 -0.050139
9.56813 2.38122 3.75472 -0.093091 -0.898369 -0.956291
8.82049 1.83576 2.21211 0.665465 0.222565 0.765271
8.44808 3.46888 3.01585 0.559692 0.015123 -0.189508
6.92956 15.50096 7.13301 -1.476881 0.658270 1.450112
7.35039 14.05634 5.84935 -0.443336 -0.420156 0.186042
6.95306 15.45592 5.73542 -0.132669 0.141724 -0.195917
12.62993 1.12986 2.11752 -0.458086 -0.089464 -0.482110
10.94380 1.31268 1.50772 -1.166068 0.367702 0.472478
11.90036 16.89679 1.01945 -0.112191 -0.083971 -0.104619
13.01414 6.06519 3.95902 -3.429324 0.152299 -1.576393
12.87452 6.77323 5.72699 -3.089362 0.567660 0.960987
11.45014 6.68771 4.68445 -0.761488 -0.511555 0.087461
14.07751 8.27087 9.96285 0.984269 0.655331 -0.676561
12.91162 7.42780 10.97146 -0.404785 -0.400980 -0.403136
14.23664 6.55353 10.21915 0.800156 -0.850347 0.328605
13.39462 10.09796 12.41159 -0.878774 -0.591791 -1.522747
13.82218 8.57195 11.63618 0.250739 -0.866137 0.979511
14.50035 9.99542 10.99123 -0.071810 0.393057 -1.791049
2.24292 4.22072 14.45744 -0.442703 -0.299114 0.328952
2.88787 3.59170 16.02035 0.265352 -0.135487 0.063121
1.26149 3.17911 15.50770 -0.975844 -0.279072 -0.176814
1.36884 7.62669 10.52715 -0.393757 -0.078363 0.374617
16.73676 8.35153 10.68303 -0.196001 -0.132195 0.030599
1.01906 9.06680 9.65970 -0.424459 -0.614200 0.480000
7.85153 5.12480 6.47181 0.033874 -1.822606 -2.623331
7.69316 4.22530 8.15270 0.159047 -2.288382 0.466756
9.46735 4.53074 7.38073 0.789110 -2.849462 -1.379828
5.63596 11.03030 16.39379 0.305200 -2.463920 -0.294213
7.35612 10.33494 16.43261 0.141751 -1.569363 -0.598545
5.95029 9.29724 16.06429 -0.204377 -0.577762 -0.483211
8.72956 15.97467 1.80627 -0.104252 -0.273850 -0.421806
8.68084 0.00611 3.19750 0.327853 0.092682 -0.715244
8.22932 15.31324 3.36691 0.468102 -0.504462 -0.147044
9.01573 16.91560 4.71508 0.754668 -0.323728 0.552762
7.40580 16.14811 4.49822 0.151793 0.589299 0.668046
7.81160 0.05685 5.97361 0.070427 0.235207 0.621925
4.82740 6.32255 9.82043 0.246980 -0.612181 0.441025
4.45667 7.88301 9.12254 -0.309812 -0.031353 0.224278
3.66932 7.34258 10.68513 0.132553 0.201405 -0.060707
1.42436 2.08892 11.67472 0.337143 0.178516 -0.219628
1.62974 3.35157 12.84439 0.072091 -0.289870 -0.775929
0.28618 3.45170 11.61620 0.019671 -0.534713 -0.562123
6.56754 6.90149 14.05089 0.669252 0.045221 -0.647821
7.46140 7.51672 12.51253 0.659145 -0.611042 0.728652
7.42229 5.85750 12.89905 0.136432 -1.690648 -0.442301
-----------------------------------------------------------------------------------
total drift: 0.041601 0.041667 -0.048573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.5892923926 eV
energy without entropy= -1805.5522229003 energy(sigma->0) = -1805.57693590
d Force = 0.6769628E-01[ 0.676E-01, 0.678E-01] d Energy = 0.6769631E-01-0.355E-07
d Force =-0.9872484E-02[-0.101E-01,-0.968E-02] d Ewald =-0.9872243E-02-0.241E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.57E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 208 -------------------------------------------
--------------------------------------------
Iteration 208( 1) number of electron 1312.0000245 magnetization
--------------------------------------------
Iteration 208( 2) number of electron 1312.0000245 magnetization
--------------------------------------------
Iteration 208( 3) number of electron 1312.0000245 magnetization
--------------------------------------------
Iteration 208( 4) number of electron 1312.0000245 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -535.6542784 -509.7671234 -546.5784277 -5.3812300 -4.8135298 36.1752034
in kB -174.6820968 -166.2400425 -178.2445687 -1.7548717 -1.5697391 11.7970875
external PRESSURE = -173.0555693 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.32 kB
total pressure = -168.74 kB
Total+kin. -170.313 -161.519 -174.385 -2.326 -1.144 11.964
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12553 1.33522 16.78643 0.162538 -0.581314 0.013591
4.13380 1.63261 6.54978 -2.022491 -0.811425 -1.301892
1.37533 3.74509 1.97374 -1.140289 -0.290230 -0.663439
4.15680 4.05836 4.13359 0.975803 0.469452 1.302413
1.77537 1.76846 8.62122 -0.048850 0.928671 0.076438
4.08553 1.03084 14.66424 -0.909341 -0.744502 -1.324968
2.40410 4.12627 10.64593 0.824302 1.022041 -1.704403
4.57314 3.98561 13.02904 0.323762 -0.045574 -0.388615
1.39742 5.47886 16.39037 -1.169717 1.053988 0.634568
4.99786 5.44304 6.84045 -2.574485 1.583197 -1.112112
0.97791 10.59982 2.66110 -0.635793 -0.119632 2.302006
3.99629 10.73541 3.83895 -1.195105 1.000299 -1.827578
2.63327 6.35133 8.69411 0.750804 -2.485469 -0.123747
3.99979 6.59877 15.27441 -0.779303 0.258812 0.469838
1.39446 9.61652 12.04186 1.241429 -0.628625 1.771655
4.21377 9.19076 13.34250 -0.242593 0.345829 -0.727390
1.24024 13.26268 0.27250 -0.181206 1.188493 -0.997228
4.01215 13.25782 5.88053 -1.399547 -0.486222 -0.192151
1.52365 15.85434 2.12346 -0.286334 0.214590 -0.081695
4.09688 16.17210 4.29997 -0.287635 0.077051 -0.401873
1.49019 12.63321 7.77132 -0.653222 -0.247034 -3.171305
3.63572 12.44925 15.00142 -1.616393 -0.889230 -1.446613
1.20716 16.34062 10.87253 -2.820879 2.526588 2.532287
3.83013 15.30008 12.83607 -0.631577 -0.141242 0.237306
6.87380 1.21331 16.74827 0.901834 -0.868236 0.175566
8.16591 2.78336 6.40306 1.792449 -4.801276 -1.351449
7.01206 3.80977 2.00188 -0.572962 0.287943 -0.973253
10.05479 4.15641 4.24558 0.611871 -0.107802 -0.374335
6.64549 1.48622 8.77755 0.920644 -1.050124 1.192978
9.64046 1.56267 14.56421 0.062156 0.086455 -0.364086
7.18928 3.98563 11.03521 0.114429 -0.649474 0.460342
9.98077 4.17259 12.52783 0.281897 0.356686 0.199461
6.73078 6.66303 0.02275 0.719494 -0.268109 0.607873
9.77624 6.67782 6.79517 1.670921 2.712329 -0.170155
6.05649 9.64855 1.45882 -2.123947 -1.511177 0.319904
10.02062 9.58403 5.21233 1.061804 -0.459466 0.481477
7.09501 6.38637 8.93199 -1.800457 1.443508 1.239285
8.98544 7.02977 14.35870 2.058598 -0.071821 0.737504
6.78156 9.00642 11.19201 2.100999 0.140803 0.646722
9.74228 9.99746 12.45169 0.110760 -0.282652 -0.535250
8.04898 13.04855 15.67153 2.410074 1.041887 -0.842351
10.01593 12.21731 6.77162 0.414082 -0.242012 2.721232
6.37653 16.55782 2.34519 -1.501753 0.402379 -1.321528
7.28195 1.58746 4.11756 -1.932652 -0.118939 0.016298
7.09337 13.60897 7.76652 0.350716 -1.789204 1.807647
10.46709 13.17461 13.93560 0.085979 -0.238673 0.294782
6.58089 15.69757 10.38872 0.740002 -0.903620 -0.439920
9.59183 15.91798 12.30827 0.449784 -0.340966 0.018006
12.48508 1.94935 16.77962 0.849258 1.001930 -1.362718
16.02759 1.43664 6.61534 0.285510 -0.105487 0.305830
12.97022 4.36837 2.16988 -0.663617 -0.458877 -1.613308
15.86321 3.83924 4.27503 1.274726 -0.266586 0.299001
13.44050 1.47003 8.94821 1.344629 0.176297 2.345869
15.24555 1.38115 14.75782 -0.710772 -0.507263 0.057449
12.79651 4.42708 10.67373 -0.670855 0.412549 -0.285860
14.98505 4.45612 13.25832 -2.320338 0.693081 0.248159
13.59375 7.26325 1.11725 0.628105 -0.894995 1.182047
15.95834 6.65306 5.90943 4.178992 0.587713 0.216492
12.95723 8.58173 4.06268 0.035827 4.020009 -2.366502
15.87816 9.79957 4.92946 0.554387 -0.302345 -0.988728
12.46480 7.05787 8.59683 -3.938463 2.331873 2.482226
15.51287 6.68367 15.65053 -0.401562 -0.343125 0.221064
12.18803 9.87632 10.26855 -2.317823 0.301569 -2.879908
16.31704 9.70831 14.26856 2.166201 -1.302645 2.273020
13.01003 13.74135 15.98990 1.273192 0.152034 -1.185283
15.55976 12.86834 6.47558 0.215068 0.659452 -0.029304
14.10351 14.92415 1.83953 0.205989 0.860432 -0.586407
16.05378 15.63950 4.31929 0.022458 -0.276555 -1.124653
12.71037 12.95897 8.67592 -0.649334 0.021016 0.361156
15.95840 12.85737 15.13117 0.284256 -0.369353 0.268490
12.74439 15.72307 10.85369 0.365407 0.548849 0.263405
15.55682 15.38957 12.82241 0.334341 -0.039156 -1.039978
0.33843 16.97307 1.02746 3.882353 0.418371 -0.169082
3.19852 3.00393 5.51333 3.762637 -1.146873 -0.585739
2.25631 2.50757 0.79346 -4.017616 -0.416076 0.837982
4.97312 5.57163 4.98701 -1.483774 -2.643954 1.901418
5.55778 2.98894 3.19824 -1.193767 6.929142 -0.466568
2.81862 0.57876 7.54313 0.218669 4.137489 0.320957
0.40424 2.59230 7.48039 0.056332 -3.865482 0.539939
0.91607 1.09928 10.22026 2.072635 -2.444832 -2.754508
3.98586 2.09307 12.98105 1.303420 1.950585 3.144013
3.04092 3.05366 9.23832 -3.828361 -0.944768 1.374214
4.06677 4.69608 14.77786 3.024861 3.305913 -3.318834
6.49061 4.10816 12.84249 -2.853195 -0.741139 -3.222742
3.80235 4.98154 11.63022 -0.721639 -3.938018 1.392172
2.19160 0.49618 15.28516 1.365123 2.503418 1.925949
16.54567 2.37129 15.98795 0.186942 -4.000498 -0.814625
0.42615 4.96791 0.90969 3.852706 -1.196912 -0.675605
4.81723 12.47398 4.30770 -2.999399 -1.134809 2.262739
4.24550 10.17673 1.99342 3.657470 0.760531 2.687074
2.09304 10.81496 4.20505 1.894697 -0.920739 -3.791518
3.25037 5.11224 7.45217 2.544613 3.263986 0.838057
1.46589 5.48743 9.85840 3.708522 -1.077770 -0.724712
3.10412 7.78191 14.06516 4.667569 0.011254 1.175274
4.72254 10.71643 14.65823 -3.501508 -0.007239 -2.337417
5.83391 8.27322 12.69086 -3.163610 4.574650 -1.843732
3.28429 9.89033 11.90818 -1.502961 -2.150834 3.583499
2.90908 6.54723 16.79528 -0.179297 -1.634441 -3.764932
0.31381 6.41633 15.16975 -1.787100 -0.522461 4.479074
3.34208 15.06126 5.60821 3.089996 -1.118635 -2.336767
2.45082 14.64444 0.89949 -3.942374 -0.151797 1.275318
5.13544 0.54417 5.29156 -4.355955 -0.969663 1.291201
5.28114 15.28346 3.14842 -0.473182 3.799403 1.079257
2.75601 0.00912 3.14916 0.343865 -3.828133 0.315568
2.35929 12.28454 6.13482 2.020146 2.971575 2.712338
16.83926 13.64359 7.62825 1.007102 -3.294755 -1.872768
3.09620 13.45314 13.37630 2.172399 1.442520 1.646501
4.92245 16.28610 14.17242 -3.778224 1.283196 -1.773741
4.86358 14.87300 11.14680 0.954980 2.191947 1.757130
2.21413 16.42122 12.53606 1.379654 -2.308057 -2.493894
2.05865 11.95439 16.04373 2.191498 3.620445 0.399569
16.70854 14.03535 16.42619 1.580416 -3.903208 -1.233281
6.17330 16.63647 0.51797 1.154313 3.133465 1.992017
9.55996 2.59817 5.26915 -0.703235 2.909476 4.058697
7.90183 2.31491 1.08914 -5.053405 0.415342 -4.128216
10.90740 5.49821 5.57458 -3.875757 -1.023398 0.435603
11.54359 3.33486 3.09555 0.795611 3.579880 0.246425
8.43481 4.95493 3.12549 0.273703 0.105332 0.308581
8.18515 1.43926 7.69884 -3.177214 2.400376 0.027192
5.29622 2.53675 7.91135 -1.832343 -9.887499 2.792027
5.98685 16.77411 8.90784 2.361511 1.253611 2.552561
8.83047 2.87186 13.43132 4.042556 -0.039477 0.444070
7.17843 2.09467 10.55971 -1.182275 2.845127 -2.622634
10.41281 5.75142 13.71887 -2.962592 -0.771161 -1.091880
11.67351 3.32062 11.87479 -1.224386 3.759088 -0.885503
8.97257 4.70349 11.01695 -2.114663 -2.566504 2.886791
8.15880 0.52544 15.38302 0.561175 3.890519 0.858429
6.13816 4.84014 0.50707 2.487905 2.214286 1.329613
8.95348 7.96145 5.66960 3.793205 0.309398 1.415916
6.46305 7.75961 1.65032 -0.232493 1.171793 -3.366381
10.80102 10.47394 6.66809 -2.636530 1.632110 -2.111100
11.26580 9.37664 3.68612 1.124317 -1.097492 3.898920
8.47416 5.59170 7.82347 1.233755 13.029923 6.671670
5.79148 7.00245 7.72253 1.648371 -3.552704 0.089966
6.13917 5.00003 9.87421 4.277067 -0.042855 1.170834
9.69365 8.94725 14.21278 -0.932776 -1.394373 -2.573340
7.89302 7.70103 10.21521 -3.526070 -0.232778 -0.704976
10.89356 11.70114 12.64872 -2.820057 -0.285957 2.320718
10.59756 9.01112 11.05116 0.981279 3.893068 1.724412
7.91802 10.45959 11.85618 1.490384 -3.936051 -0.070758
8.63120 6.65375 16.33514 -2.960911 0.839439 -1.848765
5.69541 7.35551 15.60520 -2.105475 -3.051501 2.269521
6.71784 2.66779 5.43063 4.146966 -2.660575 -1.850117
5.96296 1.14272 3.00453 2.941743 -5.958310 -0.638597
8.22205 12.01723 7.51527 1.085075 3.287680 -0.725424
5.12356 13.11550 7.61072 1.598145 0.573366 -2.603733
9.08741 14.33821 13.26493 4.288928 1.358707 -1.160177
7.57111 14.23171 9.61838 -3.140306 1.702807 -1.733651
10.64414 0.24146 13.45795 -4.034272 0.169430 0.022190
10.75738 15.36944 10.80382 1.572553 1.735886 3.044266
7.79909 16.72898 11.66659 0.769197 -3.527521 -1.275743
9.76520 12.43609 15.46308 -1.966771 2.091131 -2.978332
14.92205 2.59077 5.48738 3.770457 0.322406 -0.251514
13.57326 3.43396 0.49333 -3.125271 -0.767895 1.858257
16.95125 5.10619 5.28729 -3.634117 0.008630 -0.967232
0.11548 2.79239 3.14692 -0.229157 3.907772 -0.091243
14.55233 4.95177 3.27592 -0.696877 -3.975908 -0.986369
14.96960 0.53961 8.06273 -0.786655 3.740989 -1.402487
13.04149 0.65919 10.66041 0.518473 -2.358752 -2.956574
14.62437 2.52534 13.27708 2.041566 1.678909 2.894363
13.76914 3.39081 9.22966 -2.116708 -1.823989 2.396443
14.33391 5.37057 14.81023 3.249880 0.850644 -1.191878
14.17412 5.35369 11.70562 -1.151202 -4.247174 1.368125
13.59077 0.74991 15.68643 1.477591 3.855473 0.024592
10.82822 2.62360 15.86587 0.702019 -3.197594 -1.188505
12.24300 6.00518 1.66710 4.162415 -0.910335 0.473529
16.88091 8.33775 5.74023 -3.984465 0.371265 -1.702520
14.01871 8.52862 2.48515 -3.180394 -2.563807 0.571477
16.57876 11.57911 5.45158 -3.674929 -1.026763 1.463772
16.25466 9.74307 3.09682 2.546380 1.857870 3.249769
13.96081 9.60100 5.33405 1.522764 -1.406817 -3.215040
10.72957 7.61413 8.16414 -0.455395 -3.518674 -3.666630
11.62611 5.76941 9.82050 3.121073 -2.645230 0.003604
15.02958 8.54230 15.24408 4.062074 -1.138455 -1.510850
12.60499 9.01902 8.58954 -0.822702 0.835936 3.139077
16.92079 11.20056 15.34060 -3.801278 0.310061 -2.413169
0.84660 8.80296 13.65203 -2.195338 3.259208 -1.333709
15.20436 6.41803 0.51348 -2.662337 2.488999 -2.193165
14.84085 14.33780 5.32060 3.533938 -0.557390 0.598450
13.96442 15.19924 16.93136 -1.459856 -2.693627 1.212152
16.95344 0.05684 5.49099 -3.494116 0.021954 0.084584
0.48555 14.74785 3.40895 -0.404018 4.059117 -0.517661
15.00332 16.35033 2.83622 0.290696 -3.413775 1.020830
14.04112 11.93982 7.52524 0.560352 3.633766 0.103859
11.17292 13.54566 7.61880 0.707337 -3.937324 0.274890
11.96064 11.85876 10.15458 2.101288 -1.226645 -3.117220
16.20276 13.58410 13.33323 -1.796258 2.187036 2.800980
13.62696 14.61517 9.41926 -3.518193 -1.054853 1.209681
16.26554 16.78851 14.07951 -3.374135 0.447162 -0.962106
16.34689 15.65510 11.05678 1.864833 0.648233 3.612106
13.54082 15.32659 12.63400 2.466490 0.908850 -3.185881
14.17092 12.39308 15.48309 1.830647 3.631923 -0.038163
12.02734 14.28288 14.40087 -1.296981 -3.080656 1.973121
2.78451 4.86429 2.92402 -0.320757 -2.522053 0.240886
0.65964 12.33024 1.86325 0.571165 0.446095 -0.366472
5.25700 2.11363 15.98003 0.101973 -2.205945 -0.043303
6.02141 3.96934 7.16661 -3.437158 4.613151 -0.230467
0.61688 11.31268 11.92872 4.473358 0.205467 -1.143954
4.66858 13.55877 16.05790 0.162561 0.220553 0.347389
2.13412 15.34560 9.62449 -1.152407 5.050846 1.197474
8.75195 10.78970 4.58341 0.960716 -3.875388 0.427812
8.65623 2.40901 3.14140 -0.498316 -3.068522 -0.183095
7.56364 14.92762 6.49807 1.525413 -2.199043 0.297392
11.91525 0.96192 1.27358 1.753661 -0.175180 -0.539079
12.54451 6.83050 4.65538 -7.239892 4.515528 -2.404830
13.56397 7.36574 10.09939 0.180292 -1.361037 -0.616937
13.63660 9.58020 11.42860 -3.903041 1.484813 0.892711
2.01816 3.93326 15.48795 -0.801634 1.317173 0.295670
0.80441 8.56661 10.61113 0.942056 -0.361240 0.953639
8.30796 4.36447 7.22000 3.360380 -1.935228 -0.829184
6.30924 10.13119 16.65575 -2.882548 -3.036109 -1.201119
8.18205 16.18502 2.73032 -0.219898 -1.342795 -3.414588
7.96803 16.99158 4.91367 -1.416046 2.303697 1.518903
4.06271 7.05197 9.70225 -2.116265 0.049067 -0.277532
1.31224 3.17074 11.79697 2.191392 -1.270653 -0.419791
7.41662 6.79846 13.35103 1.856003 0.921498 1.390549
4.87240 9.23932 5.07670 -1.647867 -0.102028 1.154062
2.03422 9.36772 1.27916 -1.717094 -1.514953 0.398909
15.50619 6.31000 7.96900 0.110677 -0.363400 0.613773
1.59222 7.89358 7.66945 -0.863273 -1.226503 -0.289076
1.01661 10.76758 8.69386 -0.277887 0.801429 -0.542464
2.85007 13.68559 9.02906 3.078473 -6.457259 -2.747567
7.43335 10.75543 2.64629 -1.802308 -1.033335 -2.698604
7.04566 11.97194 0.18895 2.225896 4.764164 1.794530
9.76974 12.84148 4.73747 4.285629 5.784775 0.750599
8.09388 15.13018 16.16789 1.365458 -0.963444 0.556342
15.14035 13.10799 2.18351 0.911550 0.780481 -1.231261
5.32536 9.80718 9.85343 -0.163272 1.039953 0.554219
7.01402 12.78934 13.82203 -0.750647 -2.242178 -0.216622
12.11663 14.73261 2.60607 -0.550598 2.220638 0.750647
11.72558 1.30922 7.69521 0.721878 0.125265 -1.241615
0.09945 4.74934 13.15988 -3.010888 1.548913 1.589762
14.18431 6.67599 4.84431 11.999499 -0.924884 1.340359
15.30497 10.50505 12.58286 -0.444780 0.916034 4.800004
12.78692 8.35373 16.47448 0.928258 0.657088 0.011998
11.62754 12.90057 0.35415 0.234935 0.073236 0.498866
3.25735 5.44906 2.14887 0.626124 0.114095 -0.631834
1.71933 12.45036 2.10341 1.408703 -0.667125 -0.281737
4.61908 2.39887 16.84764 0.154471 -0.233514 -0.293376
2.21553 5.58367 3.49568 -0.458995 0.238370 0.695198
0.29914 11.63674 1.10054 0.318101 -1.010714 -1.148125
5.56735 3.01272 15.45821 0.153794 0.304083 -0.221819
6.09125 8.98383 4.64725 0.759122 0.238898 -0.743422
2.25842 10.11481 0.18832 -0.253237 0.768032 -0.029317
15.02423 7.48708 8.52564 0.671258 -0.274754 -1.057254
2.44622 8.87979 7.41004 0.875871 -0.095977 0.060549
2.04935 10.48530 9.56987 -0.092187 1.013632 -0.813806
3.99708 12.94707 9.11875 0.505706 -1.318760 -0.687981
6.92128 12.01922 2.86893 -0.305930 -0.690914 -0.010285
7.28014 12.56073 1.33351 1.149780 2.608166 0.574881
8.51437 13.23187 4.53325 -0.366467 -0.021766 0.335071
6.97532 15.67563 15.68189 -0.352072 -0.739195 -0.417603
14.44746 12.31290 2.94408 -1.431821 -0.295020 0.864015
5.89154 10.04302 8.65115 0.812059 -0.158371 0.157653
6.85411 13.91943 13.14972 0.286620 0.885861 0.304741
11.95294 13.48891 3.04469 0.627390 -0.486828 -0.017238
10.65186 1.01275 8.42792 0.001589 -0.126081 0.897944
0.31275 5.85075 12.42835 -0.536256 0.361000 -0.208780
13.56942 5.50760 5.14465 3.445304 -1.825310 1.703890
16.01010 10.26340 11.52077 0.825399 -0.715891 -0.401451
11.50713 8.08343 16.35338 -1.134922 -0.735048 0.563389
11.75209 11.56612 0.26474 0.363404 -0.276062 -0.734529
6.94935 4.05901 6.70736 -1.435024 0.474811 -0.778551
6.02623 3.81839 8.24629 0.924188 2.060581 0.573190
5.55201 3.12899 6.63053 -0.094776 2.055864 -2.070403
0.01350 11.47838 12.73863 -0.789053 1.123931 1.799881
1.40192 12.07316 11.96464 0.441433 0.235468 -0.132793
0.07143 11.43624 11.02334 -0.327214 0.416625 -0.924013
5.74318 13.52024 15.74996 -1.216062 0.297459 0.069674
4.29162 14.60655 16.04678 0.034015 -0.490823 -0.185285
4.61243 13.20094 0.10072 -0.073568 0.097927 -0.139310
1.47017 14.60745 9.19301 -2.308880 1.179521 0.491342
2.52448 16.02623 8.84227 -0.113104 0.036035 0.182005
2.98682 14.92629 10.18342 -0.144535 1.738879 1.550609
7.85329 10.27949 4.29631 -0.313226 -1.236198 1.099101
8.47381 11.45433 5.33120 -1.298810 -0.043415 1.625496
9.16883 11.39255 3.75532 -0.411331 -1.703214 -0.050746
9.56816 2.38099 3.75469 -0.093281 -0.899528 -0.955382
8.82060 1.83549 2.21212 0.664507 0.224709 0.765629
8.44855 3.46900 3.01618 0.556599 0.012265 -0.192929
6.92948 15.50090 7.13304 -1.475458 0.656140 1.448092
7.35037 14.05602 5.84944 -0.443238 -0.416784 0.187901
6.95296 15.45595 5.73528 -0.129522 0.138301 -0.191978
12.63012 1.12984 2.11751 -0.459947 -0.089640 -0.483206
10.94391 1.31289 1.50753 -1.167358 0.367641 0.473741
11.90035 16.89676 1.01939 -0.112719 -0.082770 -0.104243
13.01365 6.06496 3.95861 -3.424948 0.158320 -1.565476
12.87387 6.77356 5.72732 -3.087014 0.566951 0.946680
11.44983 6.68762 4.68462 -0.755177 -0.509052 0.082304
14.07750 8.27069 9.96284 0.986496 0.659929 -0.676484
12.91143 7.42776 10.97139 -0.403607 -0.399936 -0.403389
14.23650 6.55344 10.21930 0.801220 -0.851311 0.328306
13.39426 10.09799 12.41159 -0.876083 -0.592013 -1.524762
13.82246 8.57216 11.63644 0.250598 -0.871657 0.979197
14.50009 9.99543 10.99107 -0.067088 0.396129 -1.791076
2.24278 4.22086 14.45742 -0.441451 -0.299098 0.327561
2.88776 3.59181 16.02043 0.267251 -0.136435 0.063027
1.26147 3.17913 15.50763 -0.976271 -0.279662 -0.176702
1.36890 7.62673 10.52679 -0.394701 -0.077618 0.376722
16.73670 8.35138 10.68293 -0.194604 -0.131844 0.030762
1.01910 9.06662 9.65970 -0.424594 -0.611409 0.478848
7.85125 5.12452 6.47108 0.040651 -1.823088 -2.611419
7.69299 4.22444 8.15279 0.166792 -2.279525 0.460560
9.46809 4.53027 7.38032 0.774714 -2.843267 -1.377585
5.63555 11.03001 16.39349 0.309785 -2.463923 -0.291639
7.35613 10.33468 16.43232 0.141041 -1.567515 -0.597541
5.95014 9.29698 16.06451 -0.203421 -0.577251 -0.483531
8.72962 15.97471 1.80624 -0.105213 -0.274108 -0.422011
8.68107 0.00600 3.19727 0.328719 0.096555 -0.711214
8.22933 15.31326 3.36680 0.467974 -0.505118 -0.146029
9.01571 16.91550 4.71539 0.756657 -0.324300 0.550886
7.40564 16.14816 4.49826 0.151998 0.588053 0.667131
7.81149 0.05686 5.97362 0.069718 0.235081 0.624225
4.82739 6.32259 9.82051 0.248930 -0.614374 0.441194
4.45661 7.88280 9.12232 -0.309274 -0.030026 0.225300
3.66924 7.34248 10.68519 0.133306 0.202130 -0.061700
1.42435 2.08890 11.67487 0.336848 0.179056 -0.221118
1.63016 3.35128 12.84433 0.069960 -0.287493 -0.776036
0.28636 3.45177 11.61610 0.017407 -0.533867 -0.561256
6.56763 6.90152 14.05109 0.668254 0.046115 -0.649437
7.46188 7.51635 12.51228 0.656287 -0.609381 0.729399
7.42223 5.85753 12.89913 0.136185 -1.695057 -0.442955
-----------------------------------------------------------------------------------
total drift: 0.037381 0.037593 -0.048709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.6572272367 eV
energy without entropy= -1805.6196921473 energy(sigma->0) = -1805.64471554
d Force = 0.6794284E-01[ 0.679E-01, 0.680E-01] d Energy = 0.6793484E-01 0.799E-05
d Force =-0.1000915E-01[-0.102E-01,-0.981E-02] d Ewald =-0.1000923E-01 0.821E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.57E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 209 -------------------------------------------
--------------------------------------------
Iteration 209( 1) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 209( 2) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 209( 3) number of electron 1312.0000244 magnetization
--------------------------------------------
Iteration 209( 4) number of electron 1312.0000244 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -535.7541087 -509.8691680 -546.6250806 -5.3613381 -4.8490965 36.1416389
in kB -174.7146524 -166.2733202 -178.2597826 -1.7483848 -1.5813378 11.7861418
external PRESSURE = -173.0825851 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.33 kB
total pressure = -168.75 kB
Total+kin. -170.332 -161.533 -174.389 -2.323 -1.153 11.955
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12554 1.33516 16.78645 0.162564 -0.578606 0.012640
4.13375 1.63260 6.54979 -2.019733 -0.809601 -1.300452
1.37529 3.74506 1.97374 -1.139185 -0.289689 -0.662539
4.15679 4.05837 4.13356 0.976813 0.469372 1.302210
1.77537 1.76846 8.62127 -0.047540 0.927916 0.076127
4.08548 1.03083 14.66424 -0.908632 -0.744137 -1.324352
2.40411 4.12623 10.64592 0.825597 1.023558 -1.705672
4.57308 3.98562 13.02899 0.324200 -0.045461 -0.387962
1.39743 5.47885 16.39041 -1.169868 1.052328 0.634110
4.99788 5.44302 6.84041 -2.576039 1.585999 -1.113093
0.97789 10.59984 2.66110 -0.635039 -0.123047 2.305026
3.99631 10.73543 3.83895 -1.193799 1.000041 -1.826880
2.63330 6.35137 8.69411 0.751057 -2.487112 -0.124038
3.99980 6.59880 15.27441 -0.780059 0.256868 0.469191
1.39441 9.61649 12.04183 1.242688 -0.627802 1.771757
4.21378 9.19073 13.34253 -0.242603 0.345482 -0.729684
1.24021 13.26267 0.27248 -0.179727 1.190164 -1.001123
4.01218 13.25781 5.88050 -1.399440 -0.485495 -0.191476
1.52361 15.85434 2.12343 -0.285341 0.217598 -0.081057
4.09680 16.17208 4.29996 -0.285697 0.077065 -0.401535
1.49021 12.63321 7.77126 -0.657620 -0.245915 -3.170825
3.63576 12.44927 15.00142 -1.615463 -0.889694 -1.449065
1.20718 16.34062 10.87254 -2.823168 2.526627 2.536302
3.83006 15.30013 12.83610 -0.630522 -0.140872 0.236779
6.87375 1.21332 16.74829 0.903139 -0.868680 0.175317
8.16592 2.78332 6.40301 1.792499 -4.799027 -1.349119
7.01206 3.80974 2.00185 -0.572021 0.286267 -0.972266
10.05476 4.15641 4.24556 0.613047 -0.106712 -0.373361
6.64544 1.48620 8.77760 0.918754 -1.047786 1.190804
9.64043 1.56271 14.56420 0.062158 0.085705 -0.362773
7.18927 3.98564 11.03522 0.114125 -0.649855 0.460301
9.98081 4.17259 12.52782 0.280715 0.356385 0.200108
6.73079 6.66304 0.02275 0.717604 -0.269865 0.607976
9.77624 6.67787 6.79516 1.669007 2.708696 -0.169001
6.05647 9.64853 1.45886 -2.122387 -1.509383 0.319066
10.02060 9.58403 5.21238 1.062266 -0.459266 0.483047
7.09501 6.38638 8.93206 -1.799202 1.441800 1.236623
8.98540 7.02975 14.35874 2.059730 -0.071961 0.735899
6.78157 9.00640 11.19200 2.100058 0.141857 0.646888
9.74231 9.99742 12.45164 0.110209 -0.281653 -0.536249
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4.82738 6.32263 9.82058 0.250800 -0.616507 0.441351
4.45654 7.88258 9.12209 -0.308736 -0.028634 0.226311
3.66915 7.34238 10.68525 0.134085 0.202884 -0.062748
1.42434 2.08889 11.67502 0.336362 0.178732 -0.222545
1.63058 3.35099 12.84426 0.067923 -0.285281 -0.775783
0.28654 3.45185 11.61600 0.015043 -0.533087 -0.560463
6.56772 6.90155 14.05129 0.667365 0.046991 -0.651272
7.46235 7.51598 12.51203 0.653463 -0.607845 0.730429
7.42217 5.85755 12.89920 0.135962 -1.699247 -0.443415
-----------------------------------------------------------------------------------
total drift: 0.038164 0.040681 -0.047119
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.7254146302 eV
energy without entropy= -1805.6868747685 energy(sigma->0) = -1805.71256801
d Force = 0.6818667E-01[ 0.681E-01, 0.683E-01] d Energy = 0.6818739E-01-0.725E-06
d Force =-0.1015644E-01[-0.104E-01,-0.996E-02] d Ewald =-0.1015667E-01 0.233E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.57E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 210 -------------------------------------------
--------------------------------------------
Iteration 210( 1) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 210( 2) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 210( 3) number of electron 1312.0000243 magnetization
--------------------------------------------
Iteration 210( 4) number of electron 1312.0000243 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -535.8829868 -509.9601997 -546.7622135 -5.3653485 -4.8714007 36.0831706
in kB -174.7566809 -166.3030066 -178.3045030 -1.7496926 -1.5886114 11.7670747
external PRESSURE = -173.1213968 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.35 kB
total pressure = -168.78 kB
Total+kin. -170.359 -161.543 -174.424 -2.327 -1.159 11.937
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12556 1.33509 16.78647 0.161905 -0.577415 0.012640
4.13371 1.63259 6.54980 -2.016864 -0.807739 -1.299062
1.37524 3.74503 1.97374 -1.138116 -0.289353 -0.661662
4.15677 4.05838 4.13353 0.977635 0.470091 1.302732
1.77537 1.76847 8.62132 -0.047393 0.927467 0.076841
4.08543 1.03082 14.66424 -0.907953 -0.743728 -1.323941
2.40411 4.12618 10.64591 0.826634 1.025498 -1.707053
4.57302 3.98564 13.02893 0.324848 -0.045028 -0.387485
1.39744 5.47884 16.39046 -1.169406 1.051335 0.633531
4.99789 5.44300 6.84037 -2.577752 1.589058 -1.113897
0.97788 10.59986 2.66111 -0.634815 -0.122125 2.305538
3.99633 10.73545 3.83895 -1.195064 0.999358 -1.826757
2.63333 6.35141 8.69412 0.751101 -2.488658 -0.124031
3.99981 6.59883 15.27440 -0.780925 0.255386 0.468431
1.39436 9.61646 12.04179 1.244027 -0.627196 1.772139
4.21379 9.19070 13.34256 -0.242227 0.345587 -0.731348
1.24018 13.26267 0.27246 -0.180585 1.189723 -1.000091
4.01221 13.25780 5.88047 -1.399734 -0.485706 -0.190963
1.52358 15.85434 2.12341 -0.285243 0.216961 -0.080539
4.09672 16.17206 4.29995 -0.284795 0.077284 -0.402223
1.49023 12.63321 7.77121 -0.655029 -0.245351 -3.168369
3.63580 12.44930 15.00142 -1.616654 -0.891112 -1.449788
1.20720 16.34063 10.87254 -2.823130 2.527856 2.533654
3.83000 15.30019 12.83613 -0.629960 -0.141266 0.236533
6.87370 1.21333 16.74830 0.904304 -0.869210 0.174970
8.16592 2.78328 6.40296 1.791977 -4.797041 -1.347176
7.01206 3.80972 2.00182 -0.570484 0.283699 -0.971131
10.05472 4.15641 4.24554 0.613724 -0.107449 -0.372935
6.64540 1.48619 8.77764 0.917098 -1.045211 1.188779
9.64039 1.56274 14.56420 0.062616 0.085610 -0.361061
7.18926 3.98565 11.03523 0.113915 -0.649974 0.460410
9.98085 4.17259 12.52781 0.279374 0.356239 0.200866
6.73079 6.66304 0.02276 0.716248 -0.270431 0.608048
9.77624 6.67792 6.79516 1.665393 2.705686 -0.167194
6.05644 9.64851 1.45889 -2.122445 -1.507760 0.318304
10.02059 9.58403 5.21244 1.062987 -0.459519 0.484099
7.09500 6.38640 8.93213 -1.798254 1.440370 1.234263
8.98535 7.02974 14.35877 2.060796 -0.072144 0.734276
6.78158 9.00639 11.19199 2.098835 0.142792 0.647170
9.74233 9.99738 12.45159 0.109567 -0.280426 -0.537035
8.04901 13.04855 15.67162 2.411111 1.044817 -0.845644
10.01592 12.21735 6.77183 0.411063 -0.242984 2.716584
6.37648 16.55782 2.34518 -1.497555 0.402397 -1.322290
7.28198 1.58750 4.11757 -1.931356 -0.123587 0.014158
7.09332 13.60883 7.76656 0.351643 -1.788829 1.806779
10.46716 13.17469 13.93550 0.085096 -0.239469 0.295731
6.58096 15.69764 10.38870 0.740820 -0.904541 -0.438191
9.59178 15.91791 12.30831 0.449984 -0.340050 0.021116
12.48508 1.94936 16.77955 0.848568 1.000177 -1.362540
16.02767 1.43660 6.61529 0.288054 -0.103641 0.303718
12.97015 4.36833 2.16982 -0.661573 -0.462945 -1.613179
15.86321 3.83923 4.27507 1.278317 -0.263309 0.297979
13.44055 1.46998 8.94816 1.347756 0.177077 2.349091
15.24554 1.38113 14.75774 -0.712910 -0.506219 0.059215
12.79649 4.42718 10.67372 -0.673706 0.415028 -0.283887
14.98501 4.45609 13.25834 -2.318862 0.690754 0.249617
13.59387 7.26329 1.11730 0.629088 -0.896451 1.184457
15.95842 6.65317 5.90949 4.171895 0.582208 0.206562
12.95725 8.58183 4.06280 0.039956 4.004618 -2.358865
15.87826 9.79948 4.92949 0.551958 -0.302677 -0.987549
12.46464 7.05797 8.59681 -3.934801 2.332450 2.481462
15.51291 6.68369 15.65047 -0.399881 -0.344656 0.220431
12.18801 9.87635 10.26850 -2.318608 0.300206 -2.879272
16.31715 9.70828 14.26853 2.165239 -1.302032 2.270948
13.01006 13.74133 15.98985 1.271453 0.153428 -1.185108
15.55978 12.86829 6.47556 0.215822 0.658949 -0.026839
14.10358 14.92413 1.83947 0.202187 0.863342 -0.587078
16.05382 15.63947 4.31937 0.021447 -0.277155 -1.126226
12.71028 12.95899 8.67599 -0.648035 0.018540 0.360681
15.95834 12.85734 15.13114 0.284295 -0.369719 0.267688
12.74444 15.72305 10.85368 0.364624 0.544936 0.266318
15.55683 15.38958 12.82243 0.335038 -0.036920 -1.040227
0.33847 16.97308 1.02753 3.882844 0.416304 -0.169060
3.19864 3.00402 5.51339 3.761613 -1.148541 -0.584774
2.25613 2.50754 0.79336 -4.016964 -0.417996 0.837223
4.97309 5.57143 4.98706 -1.483689 -2.642726 1.899358
5.55762 2.98913 3.19832 -1.191598 6.922869 -0.466441
2.81865 0.57883 7.54311 0.218651 4.138083 0.320374
0.40426 2.59212 7.48053 0.054548 -3.865133 0.539031
0.91602 1.09920 10.22022 2.072563 -2.443682 -2.753800
3.98588 2.09308 12.98112 1.302563 1.950672 3.143395
3.04086 3.05362 9.23839 -3.828189 -0.944760 1.373166
4.06681 4.69633 14.77782 3.023291 3.305276 -3.317815
6.49047 4.10815 12.84242 -2.852638 -0.740990 -3.222764
3.80224 4.98151 11.63031 -0.720982 -3.938204 1.391595
2.19167 0.49616 15.28512 1.365402 2.502535 1.926078
16.54583 2.37122 15.98787 0.187392 -4.001128 -0.814063
0.42627 4.96790 0.90971 3.851068 -1.196327 -0.675772
4.81716 12.47406 4.30782 -2.999427 -1.134850 2.262081
4.24545 10.17685 1.99355 3.657849 0.760504 2.686412
2.09309 10.81497 4.20494 1.893465 -0.920119 -3.791022
3.25037 5.11235 7.45216 2.544570 3.263180 0.838372
1.46597 5.48745 9.85844 3.707389 -1.078645 -0.724410
3.10425 7.78196 14.06514 4.667568 0.011807 1.175767
4.72254 10.71654 14.65830 -3.502574 -0.005613 -2.336576
5.83377 8.27345 12.69068 -3.159347 4.569944 -1.840721
3.28428 9.89034 11.90822 -1.503528 -2.151586 3.584054
2.90905 6.54710 16.79511 -0.178409 -1.632310 -3.763481
0.31382 6.41631 15.16997 -1.788324 -0.521310 4.477000
3.34221 15.06135 5.60816 3.088402 -1.118690 -2.337471
2.45083 14.64428 0.89953 -3.943748 -0.151793 1.274904
5.13530 0.54432 5.29157 -4.355665 -0.969116 1.291727
5.28118 15.28356 3.14835 -0.474906 3.798151 1.079523
2.75607 0.00895 3.14899 0.341984 -3.827970 0.315715
2.35925 12.28461 6.13490 2.020710 2.970798 2.710801
16.83923 13.64346 7.62822 1.005526 -3.293823 -1.874387
3.09621 13.45323 13.37632 2.172031 1.443192 1.646667
4.92243 16.28626 14.17230 -3.779955 1.281990 -1.773685
4.86365 14.87303 11.14695 0.954256 2.192518 1.757052
2.21413 16.42115 12.53594 1.380362 -2.307922 -2.492212
2.05873 11.95441 16.04379 2.189876 3.620526 0.400910
16.70865 14.03523 16.42617 1.580629 -3.902580 -1.232212
6.17334 16.63662 0.51790 1.153141 3.132705 1.991740
9.55985 2.59821 5.26937 -0.700784 2.907745 4.053182
7.90175 2.31496 1.08895 -5.053056 0.417053 -4.124415
10.90732 5.49819 5.57447 -3.878516 -1.028098 0.439336
11.54358 3.33492 3.09553 0.794734 3.579707 0.247175
8.43485 4.95493 3.12556 0.274984 0.106213 0.308664
8.18515 1.43939 7.69899 -3.175198 2.398886 0.026885
5.29623 2.53647 7.91143 -1.824316 -9.879317 2.784602
5.98695 16.77437 8.90781 2.360951 1.251118 2.554026
8.83048 2.87192 13.43141 4.042501 -0.038907 0.442572
7.17837 2.09472 10.55969 -1.182400 2.844445 -2.623261
10.41279 5.75145 13.71885 -2.961818 -0.771004 -1.091642
11.67356 3.32070 11.87478 -1.223693 3.758437 -0.887028
8.97253 4.70338 11.01693 -2.113920 -2.565973 2.886708
8.15888 0.52557 15.38303 0.560464 3.889349 0.857550
6.13821 4.84013 0.50712 2.488690 2.215687 1.329031
8.95341 7.96136 5.66964 3.794248 0.309227 1.414725
6.46307 7.75968 1.65028 -0.230054 1.170903 -3.365737
10.80097 10.47400 6.66795 -2.635010 1.630372 -2.110130
11.26579 9.37663 3.68605 1.123172 -1.097544 3.896409
8.47402 5.59194 7.82366 1.221565 12.980649 6.647712
5.79148 7.00231 7.72258 1.649461 -3.551318 0.091439
6.13911 5.00006 9.87431 4.278172 -0.042237 1.170223
9.69362 8.94717 14.21284 -0.932784 -1.395907 -2.569815
7.89297 7.70107 10.21524 -3.525554 -0.234808 -0.705497
10.89362 11.70115 12.64878 -2.819475 -0.285517 2.320307
10.59753 9.01121 11.05113 0.981300 3.892074 1.724302
7.91801 10.45947 11.85605 1.490659 -3.936474 -0.069799
8.63124 6.65370 16.33503 -2.959864 0.841386 -1.846716
5.69539 7.35541 15.60515 -2.103862 -3.050805 2.270839
6.71800 2.66778 5.43066 4.144539 -2.660933 -1.851177
5.96312 1.14244 3.00440 2.938735 -5.948362 -0.635519
8.22216 12.01711 7.51515 1.085247 3.287909 -0.724153
5.12354 13.11552 7.61066 1.598241 0.572819 -2.603418
9.08748 14.33841 13.26492 4.288126 1.358311 -1.160876
7.57108 14.23167 9.61854 -3.140369 1.704331 -1.733609
10.64407 0.24150 13.45788 -4.034334 0.168540 0.020401
10.75743 15.36935 10.80405 1.573469 1.737317 3.041732
7.79906 16.72886 11.66657 0.768640 -3.527075 -1.277239
9.76505 12.43621 15.46292 -1.964531 2.089393 -2.976747
14.92224 2.59070 5.48735 3.767924 0.320470 -0.249293
13.57317 3.43384 0.49328 -3.124573 -0.764177 1.859111
16.95119 5.10612 5.28733 -3.631382 0.003817 -0.966755
0.11565 2.79235 3.14707 -0.230440 3.906965 -0.091687
14.55232 4.95155 3.27585 -0.697595 -3.974763 -0.985211
14.96958 0.53956 8.06261 -0.789431 3.740978 -1.401895
13.04147 0.65910 10.66031 0.518373 -2.356553 -2.960266
14.62444 2.52541 13.27733 2.041091 1.678843 2.892080
13.76896 3.39085 9.22955 -2.116195 -1.827610 2.394425
14.33407 5.37056 14.81030 3.248685 0.852268 -1.191747
14.17417 5.35369 11.70562 -1.151807 -4.248183 1.367625
13.59063 0.75015 15.68643 1.479792 3.853573 0.023154
10.82827 2.62352 15.86596 0.701317 -3.195700 -1.189480
12.24303 6.00521 1.66718 4.160426 -0.907385 0.471164
16.88080 8.33764 5.74022 -3.983349 0.373700 -1.702114
14.01857 8.52877 2.48522 -3.178962 -2.563633 0.567974
16.57859 11.57924 5.45158 -3.673760 -1.027237 1.463165
16.25462 9.74312 3.09696 2.546700 1.858129 3.248340
13.96088 9.60086 5.33404 1.521610 -1.403683 -3.215368
10.72949 7.61404 8.16411 -0.455344 -3.518026 -3.665578
11.62617 5.76926 9.82050 3.120717 -2.646386 0.004336
15.02975 8.54232 15.24408 4.061179 -1.138774 -1.509789
12.60498 9.01904 8.58955 -0.822801 0.834193 3.139181
16.92066 11.20060 15.34060 -3.800217 0.310121 -2.412148
0.84662 8.80299 13.65196 -2.195738 3.258715 -1.332351
15.20421 6.41809 0.51334 -2.662831 2.489947 -2.191367
14.84091 14.33773 5.32061 3.533535 -0.555115 0.597757
13.96437 15.19915 16.93160 -1.457472 -2.693242 1.211760
16.95337 0.05687 5.49099 -3.495508 0.021732 0.085262
0.48554 14.74804 3.40902 -0.403846 4.057665 -0.517775
15.00339 16.35013 2.83616 0.290969 -3.412985 1.022147
14.04102 11.93997 7.52528 0.560170 3.633297 0.103679
11.17292 13.54556 7.61876 0.707401 -3.935279 0.275898
11.96083 11.85882 10.15463 2.100506 -1.225896 -3.117946
16.20275 13.58422 13.33335 -1.796379 2.186544 2.801131
13.62679 14.61512 9.41920 -3.518396 -1.052643 1.209410
16.26539 16.78857 14.07936 -3.373437 0.446123 -0.961872
16.34686 15.65526 11.05681 1.864335 0.647533 3.612562
13.54085 15.32672 12.63384 2.465527 0.908706 -3.186393
14.17092 12.39316 15.48313 1.831413 3.631215 -0.038130
12.02725 14.28283 14.40090 -1.295594 -3.080472 1.972609
2.78462 4.86420 2.92407 -0.323257 -2.517611 0.237153
0.65987 12.33030 1.86324 0.573447 0.437909 -0.373248
5.25703 2.11351 15.98004 0.097624 -2.202383 -0.039765
6.02141 3.96974 7.16648 -3.452279 4.598272 -0.222258
0.61710 11.31271 11.92870 4.479387 0.205984 -1.151987
4.66849 13.55875 16.05773 0.164443 0.227511 0.354218
2.13406 15.34583 9.62455 -1.137867 5.036684 1.190986
8.75205 10.78947 4.58351 0.963275 -3.876690 0.418061
8.65629 2.40883 3.14125 -0.495470 -3.064860 -0.181167
7.56370 14.92749 6.49804 1.515692 -2.195205 0.290491
11.91536 0.96194 1.27355 1.759602 -0.177299 -0.537761
12.54411 6.83047 4.65523 -7.238522 4.498205 -2.389518
13.56401 7.36568 10.09949 0.168950 -1.366416 -0.616493
13.63652 9.58017 11.42856 -3.909267 1.491306 0.899531
2.01814 3.93323 15.48780 -0.804877 1.320819 0.298642
0.80433 8.56662 10.61122 0.941354 -0.367700 0.950359
8.30813 4.36439 7.22000 3.365620 -1.910391 -0.818759
6.30924 10.13098 16.65571 -2.885522 -3.030413 -1.199378
8.18204 16.18513 2.73025 -0.221402 -1.348064 -3.418397
7.96801 16.99139 4.91385 -1.418814 2.309070 1.513920
4.06276 7.05188 9.70236 -2.122399 0.051647 -0.277916
1.31246 3.17082 11.79684 2.193063 -1.274128 -0.413275
7.41652 6.79834 13.35110 1.858629 0.929485 1.391537
4.87252 9.23934 5.07659 -1.650254 -0.100905 1.154925
2.03429 9.36764 1.27932 -1.717687 -1.509589 0.394938
15.50614 6.30993 7.96903 0.108574 -0.355531 0.615988
1.59222 7.89357 7.66943 -0.861854 -1.225288 -0.288471
1.01656 10.76755 8.69380 -0.270376 0.801124 -0.537428
2.85021 13.68551 9.02899 3.074914 -6.438985 -2.737294
7.43335 10.75547 2.64627 -1.802372 -1.027136 -2.694439
7.04568 11.97202 0.18892 2.220690 4.754312 1.794069
9.76980 12.84152 4.73754 4.283390 5.779315 0.751448
8.09386 15.13025 16.16790 1.363763 -0.964045 0.555305
15.14031 13.10799 2.18334 0.915482 0.780033 -1.234234
5.32526 9.80716 9.85348 -0.161043 1.039601 0.550729
7.01411 12.78928 13.82210 -0.750000 -2.243913 -0.216606
12.11657 14.73266 2.60600 -0.547605 2.219482 0.750536
11.72559 1.30933 7.69518 0.717773 0.123930 -1.240406
0.09941 4.74945 13.15994 -3.006429 1.546917 1.586123
14.18451 6.67595 4.84436 11.984303 -0.923324 1.346884
15.30508 10.50507 12.58293 -0.451679 0.917405 4.802282
12.78695 8.35365 16.47450 0.925762 0.659139 0.012743
11.62763 12.90061 0.35413 0.234978 0.068573 0.498850
3.25693 5.44943 2.14875 0.625438 0.110613 -0.628363
1.71996 12.45014 2.10309 1.401002 -0.667941 -0.282806
4.61909 2.39859 16.84797 0.157732 -0.234219 -0.299169
2.21532 5.58351 3.49566 -0.457316 0.235357 0.694698
0.30021 11.63601 1.10026 0.321994 -1.002533 -1.140878
5.56720 3.01268 15.45810 0.152906 0.302457 -0.219904
6.09117 8.98388 4.64683 0.761300 0.238396 -0.744323
2.25796 10.11525 0.18854 -0.253288 0.764926 -0.027067
15.02446 7.48757 8.52567 0.673388 -0.282434 -1.059592
2.44645 8.87965 7.41013 0.874762 -0.096482 0.060661
2.05002 10.48578 9.56969 -0.099249 1.012895 -0.817883
3.99748 12.94634 9.11825 0.498197 -1.310149 -0.686680
6.92112 12.01964 2.86872 -0.302536 -0.697484 -0.011493
7.28032 12.56144 1.33320 1.148410 2.604835 0.572276
8.51441 13.23178 4.53325 -0.367371 -0.021243 0.335293
6.97499 15.67497 15.68175 -0.351740 -0.737842 -0.417017
14.44761 12.31287 2.94382 -1.433010 -0.297345 0.866646
5.89154 10.04306 8.65108 0.809910 -0.158950 0.161312
6.85345 13.91910 13.14957 0.286527 0.887345 0.304501
11.95316 13.48890 3.04453 0.626951 -0.486815 -0.016715
10.65197 1.01208 8.42790 0.003242 -0.126133 0.895919
0.31203 5.85097 12.42825 -0.535592 0.359745 -0.208149
13.57060 5.50699 5.14553 3.435695 -1.802150 1.696173
16.01028 10.26342 11.52121 0.828720 -0.717801 -0.408468
11.50735 8.08276 16.35322 -1.136725 -0.735370 0.563397
11.75264 11.56613 0.26431 0.362200 -0.274061 -0.733707
6.94864 4.05893 6.70668 -1.416506 0.478863 -0.781093
6.02577 3.81938 8.24637 0.921357 2.052833 0.565231
5.55204 3.12984 6.62950 -0.097437 2.055820 -2.056908
0.01456 11.47900 12.73878 -0.798011 1.124299 1.810134
1.40229 12.07316 11.96439 0.441420 0.232814 -0.134142
0.07134 11.43672 11.02360 -0.327774 0.415991 -0.924497
5.74325 13.52044 15.74998 -1.219106 0.297646 0.069479
4.29129 14.60669 16.04727 0.036507 -0.496913 -0.186503
4.61245 13.20063 0.10057 -0.073440 0.098597 -0.141719
1.46964 14.60801 9.19307 -2.302891 1.174659 0.489536
2.52468 16.02671 8.84244 -0.115375 0.032310 0.184317
2.98690 14.92746 10.18451 -0.148287 1.730208 1.538854
7.85321 10.27937 4.29704 -0.315739 -1.237518 1.092530
8.47355 11.45385 5.33100 -1.298925 -0.032419 1.635764
9.16887 11.39243 3.75549 -0.411382 -1.702815 -0.051853
9.56820 2.38054 3.75463 -0.093187 -0.901169 -0.953731
8.82081 1.83494 2.21214 0.662769 0.229132 0.766350
8.44948 3.46925 3.01685 0.550490 0.008405 -0.199519
6.92931 15.50078 7.13311 -1.472403 0.651997 1.443838
7.35034 14.05539 5.84964 -0.442533 -0.409958 0.191364
6.95276 15.45600 5.73500 -0.123258 0.131639 -0.184272
12.63049 1.12979 2.11750 -0.463539 -0.089910 -0.486250
10.94412 1.31330 1.50715 -1.169637 0.367751 0.475658
11.90035 16.89670 1.01927 -0.113137 -0.079904 -0.103305
13.01268 6.06450 3.95779 -3.416084 0.170371 -1.543497
12.87257 6.77420 5.72798 -3.081887 0.565559 0.918589
11.44922 6.68745 4.68496 -0.742574 -0.504423 0.072918
14.07748 8.27035 9.96281 0.991011 0.668991 -0.676293
12.91104 7.42767 10.97123 -0.401354 -0.397770 -0.403912
14.23622 6.55327 10.21962 0.803512 -0.853212 0.327553
13.39354 10.09803 12.41159 -0.870700 -0.592115 -1.528424
13.82303 8.57259 11.63697 0.250362 -0.882463 0.978316
14.49957 9.99546 10.99074 -0.057665 0.402095 -1.791088
2.24250 4.22113 14.45740 -0.438923 -0.299091 0.325087
2.88754 3.59203 16.02060 0.270680 -0.138087 0.062607
1.26142 3.17918 15.50748 -0.976837 -0.280621 -0.176541
1.36903 7.62681 10.52609 -0.396542 -0.076002 0.380902
16.73658 8.35108 10.68272 -0.191770 -0.131081 0.031052
1.01916 9.06625 9.65972 -0.424773 -0.605823 0.476430
7.85070 5.12395 6.46960 0.055017 -1.824710 -2.586724
7.69266 4.22270 8.15296 0.182755 -2.261290 0.447410
9.46956 4.52933 7.37949 0.745500 -2.830750 -1.373039
5.63474 11.02942 16.39288 0.319453 -2.464254 -0.286748
7.35614 10.33417 16.43173 0.139423 -1.563920 -0.595819
5.94983 9.29647 16.06496 -0.201647 -0.575720 -0.483416
8.72975 15.97479 1.80617 -0.107595 -0.274348 -0.421225
8.68153 0.00578 3.19682 0.330109 0.103678 -0.703647
8.22935 15.31330 3.36657 0.467660 -0.505936 -0.144199
9.01567 16.91531 4.71600 0.759571 -0.325552 0.547212
7.40532 16.14826 4.49835 0.152879 0.586091 0.665430
7.81125 0.05687 5.97366 0.068239 0.234881 0.628451
4.82737 6.32267 9.82066 0.252714 -0.618656 0.441530
4.45647 7.88237 9.12187 -0.308158 -0.027221 0.227317
3.66907 7.34228 10.68531 0.134820 0.203616 -0.063714
1.42433 2.08887 11.67517 0.335990 0.179203 -0.223922
1.63099 3.35069 12.84420 0.065842 -0.282918 -0.775721
0.28672 3.45192 11.61591 0.012549 -0.532205 -0.559633
6.56781 6.90158 14.05149 0.666311 0.047896 -0.652980
7.46282 7.51561 12.51178 0.650627 -0.606147 0.731329
7.42210 5.85757 12.89928 0.135767 -1.703584 -0.443938
-----------------------------------------------------------------------------------
total drift: 0.034548 0.040828 -0.049457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.7938525531 eV
energy without entropy= -1805.7560045236 energy(sigma->0) = -1805.78123654
d Force = 0.6843035E-01[ 0.684E-01, 0.685E-01] d Energy = 0.6843792E-01-0.757E-05
d Force =-0.1031355E-01[-0.105E-01,-0.101E-01] d Ewald =-0.1031326E-01-0.288E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.57E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 211 -------------------------------------------
--------------------------------------------
Iteration 211( 1) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 211( 2) number of electron 1312.0000241 magnetization
--------------------------------------------
Iteration 211( 3) number of electron 1312.0000241 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -535.9164127 -510.0244355 -546.8243028 -5.3776730 -4.8762323 36.0962031
in kB -174.7675814 -166.3239545 -178.3247510 -1.7537118 -1.5901870 11.7713247
external PRESSURE = -173.1387623 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.36 kB
total pressure = -168.78 kB
Total+kin. -170.355 -161.544 -174.434 -2.335 -1.158 11.944
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12557 1.33503 16.78648 0.160657 -0.578376 0.013591
4.13367 1.63259 6.54981 -2.014118 -0.806328 -1.296796
1.37520 3.74500 1.97373 -1.137566 -0.289614 -0.660714
4.15676 4.05838 4.13350 0.979837 0.469220 1.302836
1.77536 1.76848 8.62137 -0.047949 0.927718 0.076235
4.08538 1.03081 14.66425 -0.907460 -0.743576 -1.324052
2.40412 4.12614 10.64589 0.827535 1.026569 -1.708202
4.57296 3.98565 13.02888 0.325399 -0.044311 -0.387324
1.39745 5.47884 16.39050 -1.168942 1.051749 0.631839
4.99791 5.44298 6.84033 -2.579363 1.592018 -1.113677
0.97786 10.59988 2.66112 -0.635497 -0.116236 2.303294
3.99634 10.73547 3.83895 -1.198905 0.998707 -1.827301
2.63335 6.35145 8.69413 0.751061 -2.489741 -0.123819
3.99983 6.59885 15.27440 -0.781307 0.254524 0.467509
1.39431 9.61643 12.04176 1.245583 -0.626620 1.772796
4.21380 9.19067 13.34259 -0.242070 0.346590 -0.732521
1.24015 13.26266 0.27244 -0.183745 1.187138 -0.993692
4.01224 13.25778 5.88044 -1.400742 -0.486180 -0.191761
1.52355 15.85434 2.12338 -0.286021 0.211970 -0.080073
4.09664 16.17203 4.29994 -0.286012 0.077609 -0.403392
1.49025 12.63321 7.77115 -0.657544 -0.244149 -3.167888
3.63585 12.44933 15.00142 -1.620384 -0.893239 -1.448692
1.20721 16.34063 10.87255 -2.824299 2.528828 2.534850
3.82994 15.30024 12.83616 -0.630009 -0.142882 0.236485
6.87365 1.21334 16.74832 0.905932 -0.869355 0.174834
8.16593 2.78324 6.40292 1.793509 -4.795219 -1.344769
7.01206 3.80969 2.00179 -0.569183 0.283897 -0.970216
10.05468 4.15641 4.24551 0.614480 -0.107049 -0.373072
6.64535 1.48617 8.77769 0.915643 -1.042290 1.186527
9.64036 1.56278 14.56419 0.062833 0.085730 -0.360110
7.18925 3.98565 11.03525 0.113760 -0.650109 0.460517
9.98088 4.17259 12.52780 0.278741 0.356561 0.201121
6.73080 6.66305 0.02276 0.715301 -0.271226 0.608069
9.77624 6.67797 6.79515 1.662649 2.702590 -0.165653
6.05641 9.64849 1.45892 -2.121931 -1.505540 0.317398
10.02057 9.58402 5.21249 1.063602 -0.459241 0.483249
7.09500 6.38641 8.93220 -1.797312 1.438591 1.232042
8.98531 7.02972 14.35880 2.061304 -0.072471 0.733680
6.78159 9.00638 11.19198 2.097091 0.143478 0.647794
9.74236 9.99734 12.45154 0.108954 -0.279547 -0.536955
8.04902 13.04854 15.67167 2.410264 1.045870 -0.845501
10.01592 12.21737 6.77194 0.410219 -0.242949 2.712819
6.37645 16.55782 2.34518 -1.495650 0.402015 -1.321955
7.28199 1.58753 4.11758 -1.930174 -0.126026 0.013261
7.09330 13.60876 7.76657 0.351357 -1.788222 1.806485
10.46719 13.17474 13.93544 0.086969 -0.238933 0.297717
6.58100 15.69768 10.38869 0.740672 -0.904777 -0.437149
9.59175 15.91787 12.30833 0.450240 -0.340288 0.022368
12.48508 1.94936 16.77952 0.848183 0.998103 -1.360713
16.02770 1.43658 6.61527 0.289099 -0.105697 0.302103
12.97012 4.36830 2.16979 -0.662118 -0.464804 -1.612693
15.86320 3.83922 4.27509 1.276251 -0.266044 0.297313
13.44058 1.46996 8.94813 1.347848 0.177040 2.347975
15.24554 1.38113 14.75770 -0.714125 -0.506473 0.059914
12.79649 4.42722 10.67371 -0.674284 0.414669 -0.284424
14.98499 4.45607 13.25834 -2.315967 0.691057 0.249963
13.59393 7.26331 1.11733 0.628722 -0.895628 1.184939
15.95846 6.65322 5.90952 4.177958 0.588682 0.216280
12.95727 8.58187 4.06285 0.035848 4.010363 -2.363964
15.87831 9.79944 4.92950 0.552465 -0.300094 -0.991725
12.46457 7.05802 8.59680 -3.933550 2.332648 2.483036
15.51293 6.68369 15.65044 -0.399698 -0.343919 0.220565
12.18800 9.87637 10.26847 -2.318316 0.298155 -2.878970
16.31720 9.70826 14.26851 2.165350 -1.299318 2.271657
13.01007 13.74131 15.98983 1.273169 0.154890 -1.180437
15.55979 12.86826 6.47555 0.216049 0.661272 -0.030312
14.10361 14.92412 1.83944 0.200538 0.858189 -0.584710
16.05384 15.63946 4.31941 0.018616 -0.278560 -1.131033
12.71024 12.95900 8.67603 -0.646043 0.017684 0.359318
15.95830 12.85732 15.13113 0.283949 -0.368227 0.272621
12.74446 15.72304 10.85367 0.364637 0.545179 0.267292
15.55684 15.38959 12.82244 0.335747 -0.038023 -1.039319
0.33849 16.97308 1.02757 3.883109 0.418408 -0.170666
3.19871 3.00407 5.51342 3.761335 -1.149045 -0.584944
2.25604 2.50753 0.79331 -4.016585 -0.417798 0.837326
4.97308 5.57133 4.98709 -1.484281 -2.642524 1.897695
5.55755 2.98922 3.19836 -1.194815 6.921565 -0.463811
2.81866 0.57887 7.54310 0.219450 4.138334 0.319941
0.40427 2.59204 7.48060 0.054947 -3.864620 0.539184
0.91599 1.09916 10.22020 2.072891 -2.444459 -2.753119
3.98589 2.09309 12.98117 1.302072 1.950370 3.143420
3.04082 3.05359 9.23842 -3.828123 -0.944973 1.372847
4.06682 4.69646 14.77779 3.022412 3.304486 -3.317151
6.49041 4.10814 12.84238 -2.852327 -0.741095 -3.222601
3.80219 4.98150 11.63036 -0.720657 -3.938396 1.391390
2.19170 0.49615 15.28510 1.365849 2.502849 1.925868
16.54592 2.37118 15.98783 0.187585 -4.001385 -0.813853
0.42634 4.96790 0.90971 3.850768 -1.196766 -0.675228
4.81712 12.47409 4.30788 -2.998357 -1.133833 2.262997
4.24543 10.17691 1.99362 3.658898 0.759854 2.685756
2.09311 10.81497 4.20489 1.895919 -0.920333 -3.787854
3.25037 5.11240 7.45215 2.545057 3.262739 0.837860
1.46600 5.48746 9.85847 3.707331 -1.079268 -0.724224
3.10432 7.78198 14.06512 4.667392 0.011536 1.175991
4.72253 10.71660 14.65833 -3.501919 -0.005660 -2.337022
5.83370 8.27357 12.69060 -3.156899 4.567623 -1.839531
3.28427 9.89034 11.90824 -1.503984 -2.151874 3.583963
2.90904 6.54704 16.79503 -0.178363 -1.632399 -3.762638
0.31383 6.41630 15.17009 -1.788553 -0.521073 4.477759
3.34227 15.06140 5.60813 3.088723 -1.118527 -2.337462
2.45083 14.64421 0.89954 -3.941741 -0.148022 1.274447
5.13523 0.54440 5.29157 -4.355760 -0.968903 1.292185
5.28120 15.28362 3.14831 -0.474315 3.797794 1.079525
2.75610 0.00886 3.14891 0.343080 -3.826373 0.316882
2.35923 12.28464 6.13494 2.021466 2.970748 2.711136
16.83921 13.64340 7.62821 1.005874 -3.293891 -1.873675
3.09622 13.45328 13.37634 2.172267 1.444628 1.645333
4.92242 16.28633 14.17224 -3.780669 1.282161 -1.773421
4.86368 14.87304 11.14703 0.953930 2.193273 1.756437
2.21413 16.42111 12.53587 1.380384 -2.307683 -2.492200
2.05876 11.95443 16.04381 2.191226 3.619772 0.397968
16.70871 14.03517 16.42617 1.579663 -3.901317 -1.235161
6.17336 16.63669 0.51786 1.152722 3.132523 1.991908
9.55979 2.59822 5.26948 -0.701515 2.906125 4.051872
7.90171 2.31498 1.08886 -5.052698 0.415640 -4.124240
10.90727 5.49817 5.57442 -3.875670 -1.022633 0.440361
11.54358 3.33495 3.09552 0.797449 3.579799 0.245293
8.43486 4.95493 3.12560 0.274788 0.102042 0.307752
8.18515 1.43945 7.69907 -3.175216 2.398150 0.026418
5.29623 2.53633 7.91147 -1.820508 -9.876287 2.781758
5.98700 16.77450 8.90779 2.360791 1.249651 2.554572
8.83048 2.87195 13.43146 4.042483 -0.039197 0.442291
7.17835 2.09475 10.55969 -1.182727 2.843927 -2.623610
10.41277 5.75147 13.71884 -2.961350 -0.771269 -1.091656
11.67358 3.32075 11.87477 -1.223638 3.758365 -0.886931
8.97251 4.70333 11.01693 -2.113776 -2.565652 2.886851
8.15892 0.52564 15.38303 0.560181 3.889587 0.857234
6.13824 4.84013 0.50714 2.487622 2.217381 1.326741
8.95338 7.96132 5.66966 3.794730 0.309623 1.415204
6.46309 7.75971 1.65025 -0.229926 1.169734 -3.365199
10.80095 10.47403 6.66788 -2.634613 1.630140 -2.108917
11.26578 9.37662 3.68601 1.122536 -1.097367 3.897864
8.47395 5.59206 7.82375 1.215710 12.956021 6.636327
5.79147 7.00223 7.72260 1.650283 -3.550765 0.092135
6.13908 5.00008 9.87436 4.278986 -0.041783 1.169613
9.69361 8.94712 14.21287 -0.932806 -1.396247 -2.569628
7.89294 7.70109 10.21526 -3.525209 -0.235841 -0.706282
10.89365 11.70115 12.64880 -2.819491 -0.285706 2.319436
10.59752 9.01126 11.05111 0.981467 3.892059 1.724158
7.91801 10.45941 11.85598 1.491058 -3.936473 -0.069692
8.63127 6.65368 16.33498 -2.959703 0.841575 -1.846256
5.69537 7.35535 15.60513 -2.103580 -3.050394 2.270899
6.71809 2.66778 5.43068 4.143483 -2.661386 -1.852763
5.96321 1.14230 3.00434 2.938238 -5.945176 -0.634675
8.22222 12.01705 7.51510 1.085725 3.288140 -0.723426
5.12353 13.11552 7.61062 1.598224 0.572621 -2.602098
9.08752 14.33851 13.26491 4.287149 1.358546 -1.161774
7.57106 14.23165 9.61862 -3.140347 1.704840 -1.734074
10.64404 0.24153 13.45785 -4.034487 0.168296 0.020138
10.75745 15.36931 10.80416 1.573567 1.737402 3.040729
7.79905 16.72881 11.66656 0.768723 -3.527077 -1.277674
9.76498 12.43627 15.46285 -1.964404 2.088964 -2.976301
14.92234 2.59067 5.48733 3.768147 0.321847 -0.249064
13.57313 3.43378 0.49325 -3.123795 -0.762594 1.859056
16.95116 5.10608 5.28735 -3.635392 0.009884 -0.966881
0.11574 2.79233 3.14715 -0.230128 3.907812 -0.092837
14.55231 4.95144 3.27582 -0.696603 -3.974395 -0.984815
14.96958 0.53954 8.06255 -0.789703 3.741313 -1.400531
13.04146 0.65906 10.66026 0.518449 -2.356845 -2.959724
14.62448 2.52544 13.27745 2.041048 1.678697 2.891492
13.76888 3.39087 9.22949 -2.115469 -1.827675 2.394772
14.33415 5.37056 14.81033 3.248203 0.852326 -1.191843
14.17419 5.35369 11.70561 -1.151919 -4.248375 1.368134
13.59056 0.75026 15.68643 1.481175 3.853465 0.021968
10.82830 2.62348 15.86600 0.700696 -3.195037 -1.190455
12.24304 6.00523 1.66723 4.160359 -0.907843 0.470615
16.88075 8.33759 5.74022 -3.983479 0.370882 -1.701403
14.01850 8.52885 2.48526 -3.178274 -2.565002 0.567871
16.57851 11.57930 5.45158 -3.673352 -1.028132 1.465271
16.25460 9.74314 3.09703 2.545337 1.855502 3.250547
13.96092 9.60079 5.33403 1.521188 -1.407111 -3.214795
10.72945 7.61400 8.16410 -0.454802 -3.517641 -3.665402
11.62620 5.76919 9.82050 3.120737 -2.646024 0.004291
15.02983 8.54233 15.24408 4.060969 -1.139976 -1.510075
12.60497 9.01905 8.58956 -0.823105 0.834212 3.139272
16.92059 11.20061 15.34060 -3.799480 0.308312 -2.414118
0.84663 8.80301 13.65193 -2.196054 3.258310 -1.332455
15.20414 6.41812 0.51327 -2.662032 2.489571 -2.190619
14.84094 14.33769 5.32061 3.533661 -0.556089 0.600307
13.96434 15.19910 16.93172 -1.457255 -2.691358 1.206985
16.95334 0.05688 5.49099 -3.494245 0.023397 0.087186
0.48553 14.74813 3.40905 -0.401792 4.057357 -0.517631
15.00342 16.35003 2.83613 0.292987 -3.409521 1.023474
14.04097 11.94005 7.52530 0.559189 3.632965 0.105344
11.17293 13.54550 7.61873 0.706643 -3.935645 0.276961
11.96093 11.85884 10.15466 2.100377 -1.225612 -3.118491
16.20274 13.58429 13.33341 -1.796668 2.187496 2.798270
13.62670 14.61510 9.41918 -3.518585 -1.052790 1.210031
16.26531 16.78860 14.07929 -3.373312 0.446640 -0.961954
16.34685 15.65534 11.05682 1.864719 0.647196 3.612425
13.54087 15.32679 12.63376 2.464962 0.908286 -3.186793
14.17092 12.39320 15.48315 1.831692 3.629959 -0.040465
12.02721 14.28281 14.40091 -1.296977 -3.079993 1.969445
2.78468 4.86415 2.92410 -0.324804 -2.514412 0.235369
0.65999 12.33033 1.86324 0.576260 0.434927 -0.376305
5.25705 2.11345 15.98004 0.095404 -2.200664 -0.037849
6.02140 3.96993 7.16642 -3.460309 4.590688 -0.219683
0.61721 11.31273 11.92869 4.482144 0.207098 -1.155839
4.66844 13.55874 16.05764 0.166418 0.231190 0.356977
2.13403 15.34595 9.62458 -1.128574 5.024911 1.184755
8.75210 10.78936 4.58357 0.959764 -3.882060 0.415076
8.65632 2.40873 3.14118 -0.494550 -3.062466 -0.180705
7.56373 14.92743 6.49802 1.509944 -2.193449 0.286920
11.91541 0.96195 1.27353 1.762372 -0.177678 -0.538343
12.54390 6.83045 4.65516 -7.194305 4.492157 -2.384479
13.56402 7.36565 10.09954 0.163551 -1.369142 -0.616131
13.63647 9.58015 11.42853 -3.914190 1.495373 0.902370
2.01813 3.93321 15.48773 -0.806853 1.322312 0.300338
0.80429 8.56662 10.61126 0.940826 -0.370656 0.948560
8.30822 4.36435 7.21999 3.367310 -1.897103 -0.814071
6.30924 10.13088 16.65569 -2.887082 -3.029777 -1.201781
8.18204 16.18519 2.73022 -0.222410 -1.351122 -3.420603
7.96799 16.99130 4.91394 -1.420220 2.311469 1.511028
4.06279 7.05184 9.70241 -2.125238 0.052935 -0.278226
1.31257 3.17086 11.79677 2.193704 -1.278189 -0.410910
7.41648 6.79828 13.35114 1.860084 0.933428 1.391694
4.87258 9.23934 5.07654 -1.650899 -0.100506 1.155801
2.03432 9.36761 1.27940 -1.716808 -1.509817 0.393054
15.50611 6.30990 7.96905 0.106997 -0.352083 0.616851
1.59221 7.89356 7.66942 -0.860969 -1.224718 -0.288360
1.01653 10.76753 8.69378 -0.266163 0.801277 -0.534584
2.85028 13.68547 9.02896 3.069603 -6.424209 -2.731005
7.43335 10.75549 2.64627 -1.805509 -1.023315 -2.692092
7.04570 11.97206 0.18890 2.220691 4.751501 1.792940
9.76982 12.84153 4.73757 4.282760 5.780075 0.752734
8.09385 15.13028 16.16790 1.362797 -0.964315 0.554241
15.14028 13.10799 2.18326 0.917444 0.783170 -1.234970
5.32521 9.80714 9.85351 -0.159832 1.039672 0.548845
7.01415 12.78925 13.82213 -0.749461 -2.244333 -0.216736
12.11654 14.73269 2.60597 -0.548998 2.220795 0.750009
11.72559 1.30939 7.69516 0.716579 0.123942 -1.238874
0.09939 4.74951 13.15997 -3.007969 1.547564 1.583734
14.18461 6.67593 4.84438 11.942236 -0.934576 1.335354
15.30514 10.50508 12.58296 -0.453299 0.917779 4.804574
12.78697 8.35361 16.47451 0.926184 0.659201 0.012725
11.62768 12.90063 0.35411 0.234139 0.067168 0.498273
3.25672 5.44962 2.14869 0.624826 0.108877 -0.626177
1.72028 12.45003 2.10293 1.399548 -0.669953 -0.284517
4.61909 2.39844 16.84814 0.159570 -0.234604 -0.302243
2.21522 5.58343 3.49565 -0.456355 0.234073 0.694262
0.30074 11.63564 1.10013 0.324422 -0.999523 -1.138362
5.56713 3.01265 15.45805 0.152359 0.301364 -0.218691
6.09113 8.98391 4.64662 0.762400 0.238040 -0.744593
2.25772 10.11547 0.18864 -0.253352 0.763542 -0.025707
15.02458 7.48782 8.52569 0.674472 -0.285650 -1.061219
2.44657 8.87958 7.41018 0.874110 -0.096805 0.060680
2.05035 10.48603 9.56961 -0.102842 1.012524 -0.819844
3.99768 12.94597 9.11800 0.495790 -1.304696 -0.684988
6.92104 12.01985 2.86861 -0.300632 -0.700934 -0.012995
7.28041 12.56180 1.33304 1.147523 2.603924 0.571366
8.51443 13.23173 4.53324 -0.367070 -0.021619 0.335486
6.97482 15.67463 15.68168 -0.350571 -0.737536 -0.416524
14.44769 12.31285 2.94370 -1.435289 -0.298553 0.867832
5.89154 10.04308 8.65104 0.808804 -0.159258 0.163083
6.85312 13.91894 13.14950 0.286398 0.887861 0.304313
11.95328 13.48889 3.04445 0.627327 -0.487062 -0.017201
10.65203 1.01175 8.42789 0.004132 -0.126015 0.895316
0.31167 5.85108 12.42821 -0.535663 0.358268 -0.206896
13.57119 5.50669 5.14598 3.429539 -1.794433 1.689476
16.01038 10.26343 11.52143 0.829997 -0.718702 -0.411686
11.50746 8.08242 16.35314 -1.137075 -0.735619 0.563148
11.75292 11.56613 0.26410 0.361848 -0.273127 -0.733542
6.94828 4.05889 6.70633 -1.407452 0.480817 -0.782114
6.02554 3.81988 8.24642 0.919983 2.048834 0.561084
5.55206 3.13026 6.62898 -0.098495 2.056813 -2.049741
0.01508 11.47931 12.73886 -0.801990 1.124404 1.814647
1.40248 12.07317 11.96426 0.441289 0.231301 -0.134981
0.07130 11.43696 11.02374 -0.328135 0.415798 -0.924666
5.74329 13.52054 15.74999 -1.220417 0.297872 0.069481
4.29113 14.60676 16.04752 0.037605 -0.500109 -0.187042
4.61247 13.20048 0.10050 -0.073596 0.098950 -0.143128
1.46937 14.60829 9.19310 -2.300629 1.171299 0.488069
2.52478 16.02695 8.84252 -0.116505 0.030411 0.185292
2.98693 14.92805 10.18506 -0.148229 1.724423 1.533910
7.85316 10.27931 4.29740 -0.312522 -1.237547 1.091857
8.47342 11.45361 5.33090 -1.297831 -0.028129 1.639482
9.16890 11.39237 3.75557 -0.411608 -1.703171 -0.051126
9.56822 2.38032 3.75460 -0.093038 -0.901703 -0.952673
8.82092 1.83467 2.21215 0.661984 0.231480 0.766858
8.44995 3.46937 3.01718 0.547630 0.008295 -0.202663
6.92922 15.50072 7.13315 -1.470634 0.649423 1.441346
7.35032 14.05508 5.84974 -0.442304 -0.406275 0.193418
6.95266 15.45603 5.73486 -0.119673 0.128215 -0.180132
12.63067 1.12976 2.11750 -0.465839 -0.090290 -0.488646
10.94423 1.31351 1.50696 -1.170188 0.367700 0.476391
11.90035 16.89667 1.01921 -0.113207 -0.077950 -0.102550
13.01218 6.06427 3.95738 -3.412107 0.171760 -1.535216
12.87192 6.77453 5.72831 -3.073655 0.560048 0.917310
11.44892 6.68737 4.68513 -0.747730 -0.505827 0.078372
14.07747 8.27019 9.96280 0.993272 0.673624 -0.676302
12.91084 7.42763 10.97116 -0.400132 -0.396697 -0.404049
14.23608 6.55318 10.21978 0.804581 -0.854133 0.327142
13.39318 10.09805 12.41158 -0.867765 -0.592595 -1.531294
13.82331 8.57280 11.63723 0.250037 -0.887274 0.977676
14.49931 9.99548 10.99058 -0.053654 0.404970 -1.790571
2.24236 4.22126 14.45739 -0.437699 -0.299081 0.324101
2.88744 3.59213 16.02068 0.272219 -0.138835 0.062261
1.26140 3.17920 15.50741 -0.976927 -0.281032 -0.176498
1.36909 7.62685 10.52574 -0.397453 -0.075167 0.382986
16.73652 8.35093 10.68262 -0.190440 -0.130692 0.031168
1.01919 9.06606 9.65972 -0.424855 -0.603024 0.475149
7.85042 5.12366 6.46886 0.062835 -1.826165 -2.573808
7.69249 4.22183 8.15305 0.190876 -2.251998 0.440212
9.47029 4.52885 7.37908 0.730676 -2.824329 -1.371133
5.63434 11.02913 16.39257 0.325252 -2.464892 -0.284437
7.35615 10.33391 16.43144 0.136125 -1.562404 -0.594990
5.94967 9.29621 16.06518 -0.201107 -0.574367 -0.481915
8.72981 15.97483 1.80614 -0.108789 -0.274476 -0.420139
8.68177 0.00567 3.19660 0.330605 0.106532 -0.700075
8.22936 15.31332 3.36646 0.467698 -0.505907 -0.143731
9.01566 16.91522 4.71631 0.759893 -0.326174 0.545509
7.40517 16.14832 4.49840 0.153445 0.585447 0.664757
7.81114 0.05688 5.97368 0.067645 0.234766 0.629924
4.82736 6.32270 9.82074 0.254531 -0.620659 0.441703
4.45640 7.88216 9.12164 -0.307641 -0.025861 0.228334
3.66898 7.34218 10.68536 0.135591 0.204326 -0.064871
1.42432 2.08885 11.67531 0.336281 0.180359 -0.225522
1.63141 3.35040 12.84413 0.063074 -0.280637 -0.776603
0.28690 3.45199 11.61581 0.012520 -0.531989 -0.558268
6.56791 6.90162 14.05169 0.665391 0.048830 -0.654740
7.46329 7.51524 12.51154 0.647747 -0.604566 0.732270
7.42204 5.85759 12.89935 0.135552 -1.707647 -0.444391
-----------------------------------------------------------------------------------
total drift: 0.039462 0.043137 -0.051077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.8625143367 eV
energy without entropy= -1805.8256384432 energy(sigma->0) = -1805.85022237
d Force = 0.6867508E-01[ 0.686E-01, 0.687E-01] d Energy = 0.6866178E-01 0.133E-04
d Force =-0.1048118E-01[-0.107E-01,-0.103E-01] d Ewald =-0.1048113E-01-0.510E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.57E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 212 -------------------------------------------
--------------------------------------------
Iteration 212( 1) number of electron 1312.0000240 magnetization
--------------------------------------------
Iteration 212( 2) number of electron 1312.0000240 magnetization
--------------------------------------------
Iteration 212( 3) number of electron 1312.0000240 magnetization
--------------------------------------------
Iteration 212( 4) number of electron 1312.0000240 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -535.9902388 -510.0816262 -546.9566013 -5.4023468 -4.8881036 36.0634241
in kB -174.7916568 -166.3426049 -178.3678948 -1.7617581 -1.5940584 11.7606351
external PRESSURE = -173.1673855 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.38 kB
total pressure = -168.79 kB
Total+kin. -170.365 -161.543 -174.467 -2.346 -1.160 11.935
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12559 1.33496 16.78650 0.160091 -0.579340 0.014385
4.13362 1.63258 6.54982 -2.011072 -0.804840 -1.294447
1.37516 3.74497 1.97373 -1.137154 -0.290126 -0.660258
4.15674 4.05839 4.13347 0.981311 0.469245 1.303790
1.77536 1.76849 8.62142 -0.050178 0.927842 0.076656
4.08533 1.03080 14.66425 -0.907069 -0.743591 -1.324067
2.40412 4.12610 10.64588 0.828402 1.028026 -1.709556
4.57289 3.98567 13.02883 0.326010 -0.043690 -0.386913
1.39746 5.47883 16.39055 -1.168586 1.052190 0.629928
4.99792 5.44295 6.84028 -2.580723 1.594835 -1.113528
0.97785 10.59990 2.66112 -0.635739 -0.111790 2.301632
3.99636 10.73549 3.83896 -1.202189 0.998157 -1.828684
2.63338 6.35149 8.69414 0.750593 -2.491038 -0.123304
3.99984 6.59888 15.27439 -0.781033 0.254077 0.466718
1.39426 9.61640 12.04173 1.246690 -0.626186 1.773826
4.21381 9.19063 13.34262 -0.242135 0.347447 -0.733240
1.24012 13.26265 0.27242 -0.185819 1.185311 -0.989104
4.01227 13.25777 5.88041 -1.401612 -0.487135 -0.191766
1.52351 15.85433 2.12335 -0.286241 0.207572 -0.079817
4.09656 16.17201 4.29993 -0.287097 0.078085 -0.404557
1.49028 12.63321 7.77110 -0.652776 -0.243426 -3.164974
3.63589 12.44935 15.00141 -1.623708 -0.895076 -1.447718
1.20723 16.34063 10.87256 -2.823686 2.530712 2.529528
3.82988 15.30030 12.83618 -0.630214 -0.144244 0.236501
6.87360 1.21334 16.74833 0.906282 -0.869224 0.174635
8.16594 2.78320 6.40287 1.794636 -4.794338 -1.341846
7.01206 3.80966 2.00176 -0.567119 0.283537 -0.969393
10.05464 4.15641 4.24549 0.614452 -0.108277 -0.372232
6.64530 1.48616 8.77774 0.915448 -1.039421 1.183805
9.64033 1.56282 14.56418 0.062467 0.085567 -0.360500
7.18925 3.98566 11.03526 0.113862 -0.650494 0.460419
9.98092 4.17258 12.52779 0.279176 0.357342 0.200917
6.73080 6.66305 0.02276 0.717011 -0.269527 0.608283
9.77624 6.67802 6.79515 1.658202 2.700182 -0.164470
6.05639 9.64847 1.45896 -2.122004 -1.505490 0.316435
10.02056 9.58402 5.21255 1.065830 -0.460531 0.481117
7.09500 6.38642 8.93227 -1.796101 1.436285 1.229467
8.98527 7.02971 14.35883 2.061216 -0.073044 0.735335
6.78160 9.00637 11.19197 2.095561 0.143452 0.648982
9.74238 9.99730 12.45149 0.108418 -0.279859 -0.535487
8.04903 13.04854 15.67172 2.411011 1.045688 -0.846197
10.01592 12.21738 6.77204 0.410243 -0.242871 2.710155
6.37642 16.55782 2.34517 -1.495077 0.402226 -1.321873
7.28200 1.58755 4.11759 -1.929108 -0.127743 0.013228
7.09328 13.60868 7.76659 0.350424 -1.786646 1.804893
10.46722 13.17478 13.93539 0.087807 -0.238568 0.299746
6.58103 15.69772 10.38868 0.740743 -0.904751 -0.435995
9.59173 15.91784 12.30836 0.451119 -0.340643 0.021776
12.48508 1.94937 16.77949 0.848491 0.997621 -1.359928
16.02774 1.43655 6.61525 0.288030 -0.108372 0.302545
12.97009 4.36828 2.16976 -0.662604 -0.462337 -1.612438
15.86320 3.83922 4.27512 1.274459 -0.267939 0.298379
13.44061 1.46994 8.94810 1.345076 0.176554 2.344959
15.24554 1.38112 14.75766 -0.714194 -0.506126 0.059485
12.79648 4.42727 10.67370 -0.673944 0.412336 -0.286630
14.98496 4.45605 13.25835 -2.315003 0.691848 0.250224
13.59399 7.26333 1.11736 0.627104 -0.893959 1.183743
15.95851 6.65327 5.90954 4.179346 0.591314 0.219088
12.95728 8.58192 4.06291 0.033298 4.011323 -2.367267
15.87836 9.79939 4.92951 0.552018 -0.298366 -0.995288
12.46449 7.05807 8.59679 -3.932314 2.332015 2.485281
15.51295 6.68370 15.65041 -0.400880 -0.342465 0.221798
12.18799 9.87638 10.26845 -2.317677 0.296356 -2.879019
16.31725 9.70825 14.26849 2.164941 -1.297773 2.272817
13.01008 13.74130 15.98980 1.274401 0.155363 -1.176620
15.55979 12.86823 6.47554 0.215945 0.663553 -0.033241
14.10365 14.92411 1.83941 0.199965 0.854513 -0.582751
16.05387 15.63944 4.31945 0.016967 -0.279244 -1.133782
12.71020 12.95901 8.67607 -0.644236 0.018620 0.358155
15.95827 12.85730 15.13111 0.284697 -0.367318 0.276559
12.74448 15.72303 10.85366 0.364618 0.547677 0.266775
15.55684 15.38959 12.82245 0.335548 -0.039007 -1.039644
0.33852 16.97309 1.02760 3.883196 0.420285 -0.172015
3.19877 3.00411 5.51345 3.760884 -1.149210 -0.585334
2.25595 2.50751 0.79326 -4.016190 -0.417509 0.837532
4.97306 5.57123 4.98711 -1.484954 -2.642063 1.896263
5.55747 2.98931 3.19840 -1.192782 6.917742 -0.465003
2.81868 0.57891 7.54309 0.220169 4.138119 0.319531
0.40427 2.59195 7.48067 0.056214 -3.863695 0.539309
0.91596 1.09911 10.22018 2.072635 -2.441356 -2.753422
3.98591 2.09310 12.98121 1.301634 1.950215 3.143384
3.04079 3.05357 9.23845 -3.827752 -0.945026 1.372329
4.06684 4.69658 14.77777 3.021530 3.303843 -3.316877
6.49034 4.10814 12.84234 -2.852213 -0.741241 -3.222555
3.80213 4.98149 11.63041 -0.720235 -3.938628 1.391289
2.19174 0.49614 15.28508 1.366005 2.503070 1.925654
16.54600 2.37115 15.98778 0.187152 -4.001559 -0.813590
0.42640 4.96790 0.90972 3.850425 -1.197193 -0.674311
4.81709 12.47413 4.30795 -2.997378 -1.132805 2.263943
4.24540 10.17696 1.99368 3.659580 0.759612 2.685946
2.09314 10.81498 4.20484 1.897741 -0.920738 -3.785576
3.25037 5.11246 7.45215 2.545438 3.262405 0.837367
1.46604 5.48747 9.85849 3.707007 -1.079601 -0.724275
3.10439 7.78201 14.06511 4.667304 0.011359 1.176212
4.72253 10.71666 14.65836 -3.501245 -0.005673 -2.337426
5.83363 8.27369 12.69051 -3.154341 4.565486 -1.838644
3.28427 9.89035 11.90826 -1.504161 -2.152238 3.583593
2.90902 6.54697 16.79494 -0.178501 -1.632620 -3.761896
0.31383 6.41630 15.17020 -1.788292 -0.521424 4.477462
3.34233 15.06145 5.60811 3.088920 -1.118417 -2.337192
2.45084 14.64413 0.89956 -3.940604 -0.144921 1.274137
5.13516 0.54448 5.29158 -4.355903 -0.968540 1.292395
5.28122 15.28367 3.14828 -0.473725 3.797484 1.079620
2.75613 0.00877 3.14882 0.344101 -3.825204 0.317926
2.35921 12.28468 6.13498 2.021796 2.970739 2.709410
16.83920 13.64333 7.62820 1.005911 -3.293572 -1.873019
3.09622 13.45332 13.37635 2.172387 1.445738 1.644095
4.92241 16.28641 14.17218 -3.781000 1.282274 -1.773134
4.86372 14.87306 11.14710 0.954060 2.193359 1.755868
2.21413 16.42107 12.53581 1.380789 -2.307100 -2.490528
2.05880 11.95444 16.04384 2.192265 3.619340 0.395883
16.70877 14.03511 16.42616 1.578558 -3.900410 -1.237580
6.17339 16.63677 0.51783 1.152715 3.132420 1.992122
9.55973 2.59824 5.26959 -0.701420 2.907816 4.046470
7.90166 2.31501 1.08877 -5.052480 0.416532 -4.122177
10.90723 5.49816 5.57436 -3.876225 -1.023590 0.435971
11.54357 3.33498 3.09551 0.794601 3.580200 0.246361
8.43488 4.95493 3.12563 0.275390 0.103059 0.309187
8.18515 1.43952 7.69914 -3.176186 2.398010 0.025542
5.29623 2.53619 7.91152 -1.816833 -9.872353 2.777909
5.98705 16.77463 8.90777 2.360383 1.248051 2.554943
8.83049 2.87197 13.43151 4.042638 -0.039835 0.442634
7.17832 2.09478 10.55968 -1.183291 2.843567 -2.623824
10.41276 5.75148 13.71883 -2.961036 -0.771929 -1.092020
11.67360 3.32079 11.87476 -1.224138 3.758580 -0.885991
8.97249 4.70327 11.01692 -2.113985 -2.565340 2.887170
8.15896 0.52570 15.38303 0.560391 3.889235 0.857208
6.13827 4.84013 0.50717 2.488042 2.215387 1.328858
8.95334 7.96128 5.66967 3.795187 0.309641 1.416351
6.46310 7.75975 1.65023 -0.230959 1.169024 -3.365076
10.80092 10.47405 6.66782 -2.634500 1.630216 -2.107345
11.26578 9.37661 3.68598 1.122326 -1.096781 3.900229
8.47387 5.59219 7.82384 1.209948 12.930224 6.623538
5.79147 7.00216 7.72262 1.650832 -3.550147 0.092604
6.13905 5.00009 9.87441 4.279629 -0.041305 1.169130
9.69360 8.94708 14.21290 -0.932809 -1.395801 -2.571130
7.89292 7.70111 10.21528 -3.524947 -0.236132 -0.706713
10.89367 11.70115 12.64883 -2.819562 -0.285715 2.318616
10.59750 9.01131 11.05110 0.981285 3.892051 1.724057
7.91800 10.45935 11.85592 1.491350 -3.936135 -0.070020
8.63129 6.65366 16.33492 -2.960245 0.840973 -1.847093
5.69536 7.35530 15.60511 -2.104291 -3.050655 2.271045
6.71817 2.66778 5.43069 4.141795 -2.661619 -1.853445
5.96329 1.14216 3.00427 2.936766 -5.939651 -0.633435
8.22228 12.01699 7.51504 1.085696 3.287894 -0.722354
5.12351 13.11553 7.61059 1.601275 0.572506 -2.603765
9.08756 14.33861 13.26491 4.286432 1.358571 -1.162178
7.57104 14.23163 9.61870 -3.140027 1.704663 -1.734350
10.64401 0.24155 13.45781 -4.034665 0.168435 0.020826
10.75747 15.36927 10.80427 1.572943 1.736815 3.040458
7.79903 16.72875 11.66655 0.768477 -3.526796 -1.277727
9.76491 12.43632 15.46277 -1.963727 2.088811 -2.975987
14.92243 2.59064 5.48731 3.768739 0.323870 -0.249922
13.57308 3.43372 0.49322 -3.123528 -0.762538 1.858885
16.95113 5.10605 5.28737 -3.635758 0.011931 -0.967370
0.11583 2.79230 3.14722 -0.229719 3.908602 -0.094175
14.55230 4.95132 3.27579 -0.695723 -3.974551 -0.984235
14.96957 0.53952 8.06249 -0.788111 3.741559 -1.399932
13.04145 0.65902 10.66021 0.518701 -2.358211 -2.957211
14.62452 2.52547 13.27757 2.040769 1.677846 2.891403
13.76879 3.39089 9.22943 -2.114392 -1.825792 2.396088
14.33423 5.37055 14.81037 3.247804 0.851676 -1.192348
14.17421 5.35369 11.70561 -1.151854 -4.248251 1.369074
13.59049 0.75038 15.68643 1.481615 3.853322 0.021613
10.82832 2.62343 15.86605 0.700793 -3.195047 -1.190697
12.24306 6.00524 1.66727 4.161338 -0.909948 0.470924
16.88069 8.33754 5.74021 -3.982958 0.369653 -1.700672
14.01843 8.52892 2.48530 -3.177549 -2.566141 0.568614
16.57842 11.57936 5.45159 -3.672898 -1.028910 1.466912
16.25458 9.74317 3.09710 2.544403 1.853371 3.252486
13.96095 9.60072 5.33402 1.521110 -1.408103 -3.213682
10.72940 7.61396 8.16409 -0.454280 -3.517310 -3.665889
11.62624 5.76912 9.82050 3.120672 -2.644618 0.004167
15.02991 8.54234 15.24408 4.060883 -1.140694 -1.510654
12.60497 9.01906 8.58956 -0.823420 0.834550 3.139338
16.92053 11.20063 15.34059 -3.798950 0.307352 -2.415632
0.84664 8.80302 13.65189 -2.195912 3.257891 -1.332844
15.20407 6.41814 0.51320 -2.660352 2.488580 -2.189970
14.84097 14.33766 5.32061 3.533856 -0.557308 0.602095
13.96431 15.19906 16.93184 -1.457435 -2.689749 1.203593
16.95330 0.05689 5.49099 -3.492555 0.024349 0.087932
0.48552 14.74823 3.40909 -0.400480 4.057352 -0.517613
15.00346 16.34993 2.83610 0.293800 -3.407302 1.023744
14.04092 11.94012 7.52532 0.558508 3.632106 0.106465
11.17293 13.54545 7.61871 0.705752 -3.936511 0.277817
11.96102 11.85887 10.15468 2.099871 -1.225799 -3.118544
16.20274 13.58435 13.33346 -1.796874 2.188055 2.795906
13.62661 14.61508 9.41915 -3.518308 -1.053932 1.210635
16.26523 16.78863 14.07921 -3.373138 0.447245 -0.961559
16.34683 15.65542 11.05683 1.863944 0.646687 3.613500
13.54088 15.32686 12.63368 2.464867 0.907507 -3.186207
14.17092 12.39324 15.48316 1.831370 3.629278 -0.042158
12.02717 14.28278 14.40093 -1.298009 -3.079639 1.967323
2.78473 4.86410 2.92413 -0.326243 -2.510992 0.233515
0.66011 12.33036 1.86324 0.578068 0.431573 -0.379060
5.25707 2.11339 15.98005 0.093282 -2.198952 -0.036053
6.02140 3.97013 7.16636 -3.468399 4.583475 -0.215552
0.61732 11.31275 11.92868 4.484884 0.208031 -1.159571
4.66839 13.55873 16.05756 0.168445 0.234713 0.359798
2.13400 15.34606 9.62462 -1.132465 5.037374 1.200082
8.75215 10.78924 4.58362 0.960746 -3.882202 0.411325
8.65635 2.40864 3.14111 -0.492498 -3.061879 -0.179877
7.56376 14.92736 6.49801 1.505195 -2.191876 0.283535
11.91546 0.96196 1.27351 1.764603 -0.178304 -0.538654
12.54369 6.83043 4.65509 -7.169519 4.484099 -2.377621
13.56404 7.36562 10.09960 0.158202 -1.372129 -0.615676
13.63643 9.58013 11.42851 -3.919215 1.499150 0.905437
2.01812 3.93320 15.48766 -0.808635 1.323888 0.302252
0.80425 8.56662 10.61130 0.940364 -0.373792 0.946646
8.30831 4.36431 7.21999 3.369890 -1.883421 -0.808256
6.30924 10.13078 16.65567 -2.888461 -3.026044 -1.200998
8.18203 16.18525 2.73019 -0.222689 -1.354211 -3.422867
7.96798 16.99120 4.91404 -1.422053 2.314601 1.507855
4.06281 7.05180 9.70247 -2.127983 0.054130 -0.278527
1.31268 3.17090 11.79670 2.195072 -1.281295 -0.407483
7.41643 6.79822 13.35117 1.861649 0.937359 1.391542
4.87264 9.23935 5.07649 -1.651288 -0.100453 1.156605
2.03435 9.36757 1.27948 -1.716231 -1.509968 0.391362
15.50609 6.30986 7.96906 0.105386 -0.348596 0.617843
1.59221 7.89356 7.66941 -0.860093 -1.224331 -0.288450
1.01650 10.76752 8.69375 -0.263488 0.801000 -0.532268
2.85035 13.68543 9.02892 3.087099 -6.445415 -2.730351
7.43335 10.75551 2.64626 -1.805681 -1.018529 -2.689711
7.04571 11.97211 0.18889 2.217931 4.746062 1.792324
9.76985 12.84155 4.73760 4.281173 5.777152 0.753437
8.09383 15.13032 16.16790 1.361993 -0.964344 0.553770
15.14026 13.10799 2.18317 0.919323 0.785735 -1.236081
5.32515 9.80713 9.85353 -0.158276 1.039554 0.546922
7.01420 12.78922 13.82217 -0.748813 -2.244881 -0.216950
12.11651 14.73271 2.60593 -0.550361 2.221588 0.749401
11.72559 1.30944 7.69515 0.716418 0.124736 -1.237515
0.09937 4.74956 13.16000 -3.007178 1.547029 1.581838
14.18471 6.67591 4.84440 11.916112 -0.940343 1.329857
15.30519 10.50509 12.58300 -0.455078 0.918281 4.806924
12.78699 8.35358 16.47452 0.927384 0.658608 0.012916
11.62772 12.90066 0.35410 0.233579 0.066124 0.497105
3.25651 5.44980 2.14863 0.624389 0.107299 -0.624134
1.72060 12.44992 2.10278 1.397557 -0.671388 -0.285775
4.61910 2.39830 16.84831 0.161218 -0.234886 -0.304961
2.21511 5.58336 3.49564 -0.455549 0.233196 0.693918
0.30128 11.63528 1.09999 0.326539 -0.996344 -1.135679
5.56706 3.01263 15.45799 0.152014 0.300684 -0.217696
6.09109 8.98393 4.64641 0.763497 0.237641 -0.745003
2.25749 10.11570 0.18875 -0.253406 0.762062 -0.024381
15.02470 7.48807 8.52570 0.675607 -0.289085 -1.062649
2.44669 8.87950 7.41023 0.873524 -0.097067 0.060667
2.05069 10.48627 9.56952 -0.106507 1.012102 -0.821903
3.99788 12.94560 9.11775 0.483251 -1.306208 -0.689947
6.92096 12.02005 2.86851 -0.299535 -0.704420 -0.013371
7.28050 12.56216 1.33288 1.146911 2.602351 0.570139
8.51446 13.23168 4.53324 -0.367494 -0.021620 0.335567
6.97466 15.67430 15.68161 -0.350101 -0.736888 -0.416039
14.44776 12.31283 2.94357 -1.437339 -0.299949 0.869162
5.89155 10.04310 8.65101 0.807835 -0.159607 0.164699
6.85279 13.91878 13.14942 0.286224 0.888462 0.304159
11.95339 13.48889 3.04437 0.627460 -0.487154 -0.017594
10.65209 1.01142 8.42788 0.005248 -0.125799 0.894835
0.31130 5.85120 12.42816 -0.535526 0.357254 -0.206228
13.57179 5.50638 5.14642 3.423925 -1.785449 1.684170
16.01047 10.26345 11.52164 0.831295 -0.719547 -0.415043
11.50756 8.08209 16.35306 -1.136881 -0.735905 0.562870
11.75319 11.56613 0.26389 0.361584 -0.271594 -0.733292
6.94792 4.05886 6.70599 -1.398155 0.482935 -0.783511
6.02531 3.82038 8.24646 0.918464 2.044907 0.556853
5.55208 3.13069 6.62846 -0.099846 2.056577 -2.043005
0.01561 11.47962 12.73894 -0.805982 1.124440 1.819168
1.40267 12.07317 11.96414 0.441145 0.229758 -0.135716
0.07125 11.43721 11.02387 -0.328528 0.415585 -0.924796
5.74332 13.52064 15.75000 -1.221640 0.298037 0.069480
4.29097 14.60683 16.04776 0.038639 -0.503081 -0.187600
4.61248 13.20032 0.10042 -0.073656 0.099158 -0.144344
1.46910 14.60857 9.19314 -2.291381 1.175347 0.491141
2.52489 16.02719 8.84260 -0.118651 0.027156 0.188553
2.98697 14.92864 10.18561 -0.162371 1.727947 1.522142
7.85312 10.27925 4.29777 -0.313478 -1.237978 1.088264
8.47329 11.45337 5.33080 -1.297996 -0.023017 1.643826
9.16892 11.39231 3.75565 -0.411863 -1.703560 -0.051194
9.56824 2.38009 3.75457 -0.093237 -0.902983 -0.951587
8.82103 1.83440 2.21216 0.661265 0.233558 0.767402
8.45042 3.46949 3.01752 0.544543 0.005739 -0.206056
6.92913 15.50066 7.13319 -1.469082 0.646517 1.438815
7.35030 14.05476 5.84983 -0.442624 -0.402662 0.195705
6.95256 15.45606 5.73472 -0.115895 0.124866 -0.176063
12.63086 1.12974 2.11749 -0.467924 -0.090714 -0.490511
10.94434 1.31372 1.50678 -1.171125 0.367690 0.477347
11.90034 16.89664 1.01915 -0.113499 -0.076482 -0.101880
13.01169 6.06404 3.95696 -3.407909 0.174886 -1.525961
12.87126 6.77486 5.72864 -3.068038 0.556373 0.910785
11.44861 6.68728 4.68530 -0.748923 -0.505561 0.078895
14.07746 8.27002 9.96279 0.995550 0.678312 -0.676308
12.91065 7.42759 10.97108 -0.398918 -0.395668 -0.404107
14.23594 6.55309 10.21994 0.805608 -0.855083 0.326855
13.39282 10.09807 12.41158 -0.864884 -0.593006 -1.533832
13.82359 8.57301 11.63749 0.249690 -0.892280 0.977175
14.49904 9.99549 10.99041 -0.049473 0.407955 -1.790211
2.24221 4.22140 14.45738 -0.436469 -0.299016 0.322970
2.88733 3.59224 16.02076 0.273881 -0.139673 0.061970
1.26137 3.17922 15.50734 -0.977052 -0.281512 -0.176441
1.36915 7.62689 10.52539 -0.398410 -0.074380 0.385110
16.73646 8.35078 10.68251 -0.189098 -0.130320 0.031310
1.01922 9.06588 9.65973 -0.425022 -0.600291 0.473929
7.85014 5.12337 6.46811 0.069718 -1.826634 -2.561834
7.69233 4.22095 8.15313 0.198613 -2.243008 0.433892
9.47103 4.52837 7.37866 0.716494 -2.818056 -1.369000
5.63393 11.02883 16.39227 0.329823 -2.464897 -0.281809
7.35616 10.33366 16.43115 0.134601 -1.560600 -0.594046
5.94952 9.29596 16.06540 -0.200148 -0.573373 -0.481677
8.72987 15.97487 1.80611 -0.109651 -0.274776 -0.419597
8.68200 0.00556 3.19637 0.331438 0.109748 -0.696209
8.22938 15.31333 3.36634 0.467795 -0.506221 -0.143160
9.01564 16.91512 4.71661 0.760900 -0.326756 0.543719
7.40501 16.14837 4.49844 0.153494 0.584197 0.663938
7.81102 0.05689 5.97369 0.067032 0.234614 0.631837
4.82735 6.32274 9.82081 0.256451 -0.622770 0.441891
4.45633 7.88194 9.12142 -0.307109 -0.024490 0.229288
3.66890 7.34208 10.68542 0.136293 0.205030 -0.065865
1.42431 2.08884 11.67546 0.336170 0.181312 -0.227058
1.63183 3.35011 12.84407 0.060813 -0.278188 -0.776893
0.28708 3.45206 11.61571 0.010732 -0.531264 -0.557274
6.56800 6.90165 14.05188 0.664336 0.049781 -0.656226
7.46377 7.51486 12.51129 0.644831 -0.602808 0.732854
7.42198 5.85761 12.89942 0.135325 -1.711789 -0.444969
-----------------------------------------------------------------------------------
total drift: 0.037917 0.043691 -0.050376
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1805.9314452227 eV
energy without entropy= -1805.8958979351 energy(sigma->0) = -1805.91959613
d Force = 0.6892075E-01[ 0.689E-01, 0.690E-01] d Energy = 0.6893089E-01-0.101E-04
d Force =-0.1065974E-01[-0.109E-01,-0.105E-01] d Ewald =-0.1065947E-01-0.271E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.57E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 213 -------------------------------------------
--------------------------------------------
Iteration 213( 1) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 213( 2) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 213( 3) number of electron 1312.0000239 magnetization
--------------------------------------------
Iteration 213( 4) number of electron 1312.0000239 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -536.0375374 -510.1460439 -547.0047851 -5.4042274 -4.9003494 36.0702142
in kB -174.8070813 -166.3636122 -178.3836080 -1.7623714 -1.5980518 11.7628495
external PRESSURE = -173.1847672 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.39 kB
total pressure = -168.79 kB
Total+kin. -170.365 -161.544 -174.472 -2.350 -1.161 11.939
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12560 1.33490 16.78651 0.160369 -0.578330 0.013943
4.13358 1.63257 6.54982 -2.008099 -0.803346 -1.291890
1.37511 3.74494 1.97373 -1.136751 -0.290402 -0.659825
4.15672 4.05840 4.13344 0.983159 0.468204 1.303825
1.77536 1.76850 8.62147 -0.051305 0.927618 0.076234
4.08528 1.03078 14.66426 -0.906619 -0.743680 -1.323885
2.40413 4.12606 10.64587 0.829350 1.028739 -1.710622
4.57283 3.98568 13.02878 0.326377 -0.043403 -0.386325
1.39748 5.47882 16.39059 -1.169138 1.051910 0.628057
4.99794 5.44293 6.84024 -2.581807 1.597181 -1.113573
0.97783 10.59992 2.66113 -0.635395 -0.113055 2.303312
3.99638 10.73551 3.83896 -1.202040 0.998144 -1.829393
2.63340 6.35153 8.69415 0.750318 -2.492493 -0.123124
3.99985 6.59891 15.27438 -0.780476 0.252998 0.466017
1.39421 9.61636 12.04170 1.247602 -0.625444 1.774536
4.21382 9.19060 13.34264 -0.242671 0.347628 -0.734760
1.24009 13.26265 0.27240 -0.184843 1.186212 -0.990967
4.01230 13.25776 5.88038 -1.402001 -0.487044 -0.191291
1.52348 15.85433 2.12332 -0.285377 0.208024 -0.079332
4.09649 16.17199 4.29992 -0.286834 0.078359 -0.404387
1.49030 12.63321 7.77104 -0.654454 -0.242276 -3.163727
3.63594 12.44938 15.00141 -1.624238 -0.895645 -1.449158
1.20724 16.34064 10.87256 -2.825428 2.531606 2.530619
3.82982 15.30035 12.83621 -0.629839 -0.144496 0.236125
6.87355 1.21335 16.74835 0.906821 -0.868890 0.174638
8.16594 2.78316 6.40282 1.796655 -4.793276 -1.338353
7.01206 3.80964 2.00174 -0.565862 0.284462 -0.968708
10.05460 4.15641 4.24547 0.614759 -0.107627 -0.371275
6.64525 1.48614 8.77779 0.914939 -1.036846 1.180807
9.64030 1.56285 14.56418 0.061439 0.084592 -0.361434
7.18924 3.98567 11.03527 0.113883 -0.651282 0.460175
9.98096 4.17258 12.52778 0.279938 0.357966 0.200509
6.73080 6.66306 0.02277 0.718235 -0.269275 0.608555
9.77624 6.67807 6.79514 1.655252 2.697572 -0.163841
6.05636 9.64846 1.45899 -2.119348 -1.505011 0.315300
10.02054 9.58401 5.21260 1.067407 -0.460852 0.479257
7.09500 6.38644 8.93235 -1.794619 1.433632 1.226586
8.98522 7.02969 14.35886 2.061252 -0.073584 0.737216
6.78161 9.00636 11.19196 2.094349 0.143521 0.650007
9.74241 9.99726 12.45144 0.108011 -0.280634 -0.534151
8.04905 13.04854 15.67176 2.409977 1.046065 -0.845744
10.01592 12.21740 6.77215 0.410416 -0.242858 2.707602
6.37640 16.55782 2.34517 -1.494266 0.402301 -1.321936
7.28201 1.58757 4.11760 -1.928003 -0.129691 0.012911
7.09325 13.60861 7.76661 0.350664 -1.785550 1.804569
10.46726 13.17482 13.93534 0.086297 -0.238909 0.300337
6.58107 15.69776 10.38867 0.741111 -0.904849 -0.435150
9.59170 15.91781 12.30838 0.452144 -0.340654 0.020005
12.48508 1.94937 16.77945 0.849652 0.998804 -1.360662
16.02777 1.43653 6.61522 0.285896 -0.109147 0.304882
12.97005 4.36826 2.16973 -0.663465 -0.460170 -1.611161
15.86320 3.83921 4.27514 1.273203 -0.269246 0.298558
13.44064 1.46992 8.94807 1.342053 0.175957 2.342894
15.24553 1.38111 14.75762 -0.713198 -0.504957 0.058360
12.79647 4.42732 10.67370 -0.673395 0.410036 -0.288908
14.98494 4.45603 13.25836 -2.313484 0.692775 0.250687
13.59405 7.26335 1.11738 0.625592 -0.893100 1.182209
15.95855 6.65333 5.90957 4.180543 0.592840 0.222780
12.95729 8.58197 4.06297 0.029350 4.011385 -2.370764
15.87841 9.79934 4.92953 0.550584 -0.298063 -0.995084
12.46441 7.05812 8.59679 -3.930802 2.331238 2.486198
15.51297 6.68371 15.65038 -0.401855 -0.341705 0.223131
12.18798 9.87640 10.26842 -2.316822 0.295653 -2.879235
16.31730 9.70824 14.26847 2.163683 -1.298344 2.272348
13.01009 13.74129 15.98978 1.273084 0.154254 -1.176466
15.55980 12.86821 6.47553 0.216213 0.664134 -0.032006
14.10368 14.92410 1.83938 0.199504 0.856225 -0.582500
16.05389 15.63943 4.31949 0.017857 -0.278849 -1.131900
12.71016 12.95902 8.67611 -0.643198 0.020278 0.357966
15.95824 12.85728 15.13110 0.286317 -0.368020 0.275738
12.74450 15.72301 10.85366 0.364555 0.549927 0.265598
15.55685 15.38960 12.82246 0.334763 -0.038375 -1.041157
0.33854 16.97310 1.02764 3.882940 0.419794 -0.172075
3.19884 3.00416 5.51347 3.760430 -1.149439 -0.585439
2.25586 2.50750 0.79321 -4.015723 -0.417756 0.837663
4.97305 5.57113 4.98714 -1.485504 -2.641320 1.894756
5.55740 2.98941 3.19844 -1.194656 6.916259 -0.463097
2.81869 0.57894 7.54308 0.220925 4.138141 0.318931
0.40428 2.59186 7.48073 0.057143 -3.863069 0.538902
0.91594 1.09907 10.22016 2.073181 -2.441442 -2.752563
3.98592 2.09310 12.98125 1.301263 1.950318 3.143046
3.04076 3.05355 9.23849 -3.827505 -0.944797 1.372153
4.06686 4.69671 14.77774 3.020664 3.303319 -3.316322
6.49027 4.10813 12.84230 -2.851882 -0.741224 -3.222434
3.80208 4.98147 11.63046 -0.719877 -3.938621 1.390936
2.19177 0.49614 15.28506 1.365946 2.502909 1.925598
16.54608 2.37111 15.98774 0.186465 -4.001892 -0.813102
0.42646 4.96790 0.90973 3.850076 -1.197293 -0.673536
4.81705 12.47417 4.30801 -2.997376 -1.132969 2.263853
4.24538 10.17702 1.99375 3.659076 0.759610 2.686294
2.09316 10.81498 4.20479 1.897230 -0.920536 -3.785087
3.25036 5.11251 7.45214 2.545639 3.262111 0.837042
1.46608 5.48748 9.85851 3.707133 -1.079922 -0.724348
3.10445 7.78204 14.06510 4.667146 0.011511 1.176276
4.72253 10.71672 14.65839 -3.501616 -0.005095 -2.337444
5.83356 8.27380 12.69042 -3.151820 4.563538 -1.837752
3.28426 9.89035 11.90828 -1.503818 -2.152423 3.583412
2.90901 6.54691 16.79485 -0.178345 -1.632000 -3.760799
0.31384 6.41629 15.17031 -1.787803 -0.521225 4.477377
3.34239 15.06150 5.60808 3.088597 -1.118078 -2.337563
2.45084 14.64405 0.89958 -3.941486 -0.144851 1.273983
5.13508 0.54455 5.29158 -4.355930 -0.968328 1.292568
5.28123 15.28373 3.14824 -0.473096 3.797194 1.079342
2.75616 0.00868 3.14874 0.343515 -3.824801 0.318190
2.35919 12.28471 6.13501 2.022124 2.970182 2.708766
16.83918 13.64327 7.62819 1.005246 -3.293468 -1.873659
3.09623 13.45337 13.37636 2.172330 1.445691 1.643955
4.92240 16.28649 14.17213 -3.781381 1.282034 -1.772877
4.86375 14.87308 11.14717 0.953558 2.193534 1.755474
2.21413 16.42103 12.53575 1.381004 -2.306836 -2.489987
2.05884 11.95446 16.04387 2.191404 3.619179 0.396645
16.70882 14.03505 16.42616 1.577971 -3.900034 -1.237000
6.17341 16.63684 0.51779 1.152728 3.131947 1.992577
9.55967 2.59826 5.26970 -0.702308 2.907200 4.043851
7.90162 2.31504 1.08867 -5.051873 0.415450 -4.121722
10.90718 5.49815 5.57431 -3.875295 -1.021248 0.437407
11.54357 3.33500 3.09549 0.796342 3.579265 0.244707
8.43489 4.95493 3.12567 0.275034 0.098905 0.309131
8.18515 1.43958 7.69922 -3.177175 2.398008 0.024612
5.29623 2.53605 7.91156 -1.813537 -9.869620 2.775310
5.98710 16.77477 8.90776 2.360017 1.246529 2.555637
8.83049 2.87200 13.43156 4.042753 -0.040272 0.443082
7.17829 2.09481 10.55967 -1.183872 2.843525 -2.623701
10.41275 5.75150 13.71882 -2.960811 -0.772518 -1.092388
11.67362 3.32083 11.87476 -1.224795 3.758851 -0.884857
8.97247 4.70322 11.01691 -2.114245 -2.564761 2.887404
8.15900 0.52577 15.38304 0.560923 3.889393 0.857122
6.13830 4.84012 0.50719 2.487254 2.215880 1.328025
8.95331 7.96124 5.66969 3.795213 0.309345 1.417965
6.46311 7.75978 1.65021 -0.232608 1.168435 -3.364578
10.80090 10.47408 6.66775 -2.633906 1.630000 -2.105409
11.26577 9.37660 3.68594 1.123144 -1.095659 3.902496
8.47380 5.59231 7.82394 1.204514 12.905617 6.611891
5.79146 7.00208 7.72264 1.651196 -3.548931 0.093228
6.13902 5.00011 9.87446 4.280058 -0.040607 1.168812
9.69358 8.94704 14.21293 -0.932969 -1.395327 -2.573137
7.89290 7.70113 10.21529 -3.524830 -0.236208 -0.707018
10.89370 11.70115 12.64886 -2.819386 -0.285076 2.318318
10.59749 9.01135 11.05108 0.980753 3.892047 1.724287
7.91800 10.45929 11.85585 1.491395 -3.935757 -0.070375
8.63131 6.65363 16.33486 -2.960836 0.840317 -1.848083
5.69535 7.35525 15.60509 -2.105050 -3.050316 2.270571
6.71826 2.66777 5.43071 4.141118 -2.662268 -1.855223
5.96337 1.14202 3.00421 2.936731 -5.936641 -0.632660
8.22234 12.01693 7.51498 1.085708 3.287626 -0.721292
5.12350 13.11554 7.61055 1.600887 0.571888 -2.602597
9.08759 14.33871 13.26490 4.286147 1.357873 -1.161971
7.57102 14.23161 9.61878 -3.140179 1.704706 -1.734353
10.64398 0.24157 13.45777 -4.034622 0.168713 0.021892
10.75750 15.36922 10.80438 1.572023 1.736156 3.040873
7.79902 16.72869 11.66654 0.768208 -3.526725 -1.277506
9.76483 12.43638 15.46269 -1.962374 2.089210 -2.976293
14.92253 2.59061 5.48730 3.769227 0.324355 -0.250815
13.57303 3.43366 0.49320 -3.123813 -0.764064 1.858172
16.95110 5.10601 5.28739 -3.636868 0.014409 -0.967270
0.11592 2.79228 3.14730 -0.229693 3.908678 -0.095204
14.55229 4.95121 3.27576 -0.694930 -3.974535 -0.983620
14.96956 0.53950 8.06243 -0.785801 3.741572 -1.400294
13.04144 0.65897 10.66016 0.519106 -2.359193 -2.955176
14.62455 2.52550 13.27770 2.040359 1.676899 2.891452
13.76870 3.39091 9.22938 -2.113154 -1.823784 2.397348
14.33431 5.37055 14.81040 3.247404 0.851067 -1.192987
14.17423 5.35369 11.70561 -1.151811 -4.247972 1.369857
13.59042 0.75050 15.68642 1.480975 3.852568 0.022318
10.82835 2.62339 15.86610 0.701553 -3.195357 -1.190011
12.24307 6.00526 1.66731 4.162050 -0.912198 0.471107
16.88064 8.33749 5.74020 -3.982246 0.369628 -1.700883
14.01836 8.52900 2.48534 -3.176077 -2.565896 0.569586
16.57834 11.57943 5.45159 -3.672608 -1.029507 1.466740
16.25457 9.74319 3.09717 2.545116 1.853726 3.252189
13.96099 9.60065 5.33402 1.522104 -1.408292 -3.213101
10.72936 7.61392 8.16407 -0.454358 -3.516717 -3.665708
11.62627 5.76905 9.82050 3.120393 -2.643271 0.004495
15.02999 8.54235 15.24407 4.061097 -1.140530 -1.511112
12.60497 9.01907 8.58957 -0.823570 0.834232 3.139468
16.92046 11.20065 15.34059 -3.798623 0.308256 -2.415269
0.84665 8.80304 13.65186 -2.195542 3.257689 -1.332696
15.20399 6.41817 0.51314 -2.658526 2.487640 -2.189025
14.84101 14.33762 5.32062 3.534183 -0.557168 0.600835
13.96429 15.19901 16.93196 -1.456971 -2.689023 1.203904
16.95326 0.05691 5.49099 -3.491758 0.023487 0.086880
0.48551 14.74832 3.40912 -0.400982 4.056797 -0.517808
15.00349 16.34983 2.83607 0.292658 -3.407613 1.022604
14.04087 11.94020 7.52534 0.558550 3.631296 0.106295
11.17293 13.54540 7.61869 0.705087 -3.937450 0.278127
11.96112 11.85890 10.15471 2.099159 -1.226566 -3.118464
16.20273 13.58441 13.33352 -1.797168 2.187681 2.796103
13.62653 14.61506 9.41912 -3.517939 -1.055072 1.211041
16.26515 16.78866 14.07914 -3.373190 0.447443 -0.960640
16.34682 15.65550 11.05685 1.864307 0.646135 3.613813
13.54090 15.32692 12.63360 2.465261 0.906689 -3.185014
14.17092 12.39328 15.48318 1.830819 3.629967 -0.042045
12.02713 14.28275 14.40094 -1.297246 -3.079381 1.967466
2.78479 4.86405 2.92415 -0.327589 -2.507496 0.231810
0.66023 12.33039 1.86324 0.579009 0.426824 -0.382295
5.25709 2.11333 15.98006 0.091334 -2.197055 -0.034390
6.02140 3.97034 7.16630 -3.476370 4.576294 -0.212799
0.61743 11.31277 11.92867 4.487639 0.208610 -1.163404
4.66834 13.55872 16.05747 0.169466 0.238110 0.362978
2.13397 15.34618 9.62465 -1.123693 5.027110 1.194396
8.75220 10.78912 4.58367 0.958539 -3.885768 0.408323
8.65638 2.40854 3.14104 -0.490801 -3.060524 -0.179353
7.56378 14.92730 6.49799 1.499340 -2.190141 0.279808
11.91551 0.96196 1.27349 1.766603 -0.180092 -0.538011
12.54349 6.83041 4.65501 -7.142812 4.476213 -2.370783
13.56406 7.36559 10.09965 0.152850 -1.374738 -0.615319
13.63638 9.58011 11.42849 -3.923289 1.502490 0.908562
2.01811 3.93319 15.48759 -0.810336 1.325532 0.303987
0.80420 8.56663 10.61134 0.939886 -0.376965 0.944847
8.30839 4.36428 7.21999 3.371839 -1.870407 -0.803719
6.30924 10.13067 16.65565 -2.890826 -3.024013 -1.202400
8.18203 16.18530 2.73015 -0.222185 -1.357597 -3.424872
7.96797 16.99111 4.91413 -1.423441 2.316909 1.504650
4.06284 7.05176 9.70252 -2.130722 0.055500 -0.278699
1.31279 3.17094 11.79663 2.195863 -1.284433 -0.404864
7.41638 6.79816 13.35121 1.863279 0.941116 1.391126
4.87270 9.23935 5.07644 -1.652310 -0.100316 1.157460
2.03439 9.36753 1.27955 -1.716549 -1.507568 0.389708
15.50606 6.30982 7.96908 0.104469 -0.344811 0.619038
1.59221 7.89355 7.66940 -0.859124 -1.223761 -0.288461
1.01648 10.76751 8.69372 -0.259584 0.800917 -0.529694
2.85043 13.68539 9.02889 3.082347 -6.431447 -2.724558
7.43335 10.75554 2.64625 -1.808541 -1.014188 -2.687089
7.04572 11.97215 0.18887 2.216894 4.742892 1.790870
9.76988 12.84157 4.73763 4.280507 5.776997 0.753798
8.09382 15.13035 16.16791 1.361556 -0.964534 0.552837
15.14024 13.10799 2.18309 0.920773 0.785545 -1.237497
5.32510 9.80712 9.85356 -0.156844 1.039764 0.544895
7.01424 12.78919 13.82220 -0.748407 -2.245272 -0.217153
12.11649 14.73274 2.60590 -0.548969 2.220817 0.749409
11.72560 1.30950 7.69513 0.716441 0.125579 -1.236605
0.09935 4.74961 13.16003 -3.007215 1.547119 1.579747
14.18480 6.67588 4.84443 11.887572 -0.946950 1.324113
15.30525 10.50509 12.58303 -0.457635 0.918895 4.808667
12.78700 8.35354 16.47454 0.929176 0.658724 0.012907
11.62777 12.90068 0.35409 0.234509 0.063966 0.496216
3.25631 5.44999 2.14857 0.623925 0.105609 -0.622074
1.72092 12.44980 2.10262 1.393073 -0.671647 -0.286279
4.61911 2.39816 16.84848 0.163007 -0.235224 -0.307914
2.21501 5.58328 3.49563 -0.454708 0.232135 0.693652
0.30181 11.63491 1.09985 0.328534 -0.992148 -1.131886
5.56699 3.01261 15.45793 0.151586 0.299755 -0.216530
6.09105 8.98396 4.64619 0.764496 0.237314 -0.745470
2.25725 10.11592 0.18886 -0.253387 0.760384 -0.023263
15.02482 7.48832 8.52572 0.676653 -0.292456 -1.064047
2.44682 8.87943 7.41028 0.872901 -0.097335 0.060788
2.05102 10.48652 9.56943 -0.110066 1.011719 -0.823825
3.99808 12.94523 9.11750 0.480896 -1.301197 -0.688473
6.92089 12.02026 2.86840 -0.298244 -0.707838 -0.014351
7.28059 12.56253 1.33273 1.146267 2.600988 0.569060
8.51448 13.23164 4.53324 -0.367363 -0.021780 0.335453
6.97449 15.67396 15.68154 -0.349173 -0.736270 -0.415496
14.44784 12.31282 2.94345 -1.437864 -0.301067 0.870369
5.89155 10.04312 8.65097 0.806840 -0.159900 0.166436
6.85246 13.91862 13.14934 0.286268 0.888955 0.303855
11.95351 13.48888 3.04429 0.626954 -0.486903 -0.017391
10.65215 1.01109 8.42787 0.006437 -0.125666 0.894184
0.31094 5.85131 12.42811 -0.535504 0.356071 -0.205309
13.57239 5.50606 5.14687 3.418427 -1.775968 1.678688
16.01056 10.26346 11.52186 0.832734 -0.720252 -0.418380
11.50767 8.08175 16.35297 -1.136632 -0.736079 0.562454
11.75347 11.56614 0.26368 0.361133 -0.269629 -0.733078
6.94756 4.05882 6.70564 -1.388996 0.484983 -0.784594
6.02509 3.82089 8.24650 0.917102 2.040798 0.552460
5.55209 3.13113 6.62794 -0.100971 2.057420 -2.035775
0.01613 11.47994 12.73902 -0.810051 1.124492 1.823725
1.40286 12.07317 11.96401 0.441175 0.228415 -0.136504
0.07120 11.43745 11.02400 -0.328809 0.415311 -0.924937
5.74335 13.52075 15.75001 -1.222964 0.297999 0.069430
4.29080 14.60690 16.04801 0.039788 -0.506173 -0.188317
4.61250 13.20017 0.10034 -0.073533 0.099458 -0.145704
1.46883 14.60885 9.19317 -2.289263 1.172017 0.489613
2.52499 16.02743 8.84268 -0.119681 0.025439 0.189413
2.98701 14.92923 10.18616 -0.162461 1.722526 1.517191
7.85307 10.27918 4.29814 -0.311961 -1.238454 1.086587
8.47316 11.45313 5.33070 -1.297466 -0.018077 1.648134
9.16894 11.39224 3.75573 -0.412093 -1.703908 -0.050976
9.56826 2.37986 3.75454 -0.093179 -0.903613 -0.950237
8.82114 1.83413 2.21218 0.660376 0.235779 0.767681
8.45089 3.46961 3.01785 0.541751 0.005291 -0.209278
6.92904 15.50060 7.13323 -1.467204 0.644114 1.436491
7.35028 14.05444 5.84993 -0.442437 -0.399222 0.197590
6.95246 15.45609 5.73458 -0.112640 0.121331 -0.171910
12.63104 1.12971 2.11749 -0.470571 -0.091154 -0.492550
10.94444 1.31392 1.50659 -1.171122 0.367197 0.478346
11.90034 16.89661 1.01909 -0.114011 -0.074403 -0.101210
13.01119 6.06381 3.95654 -3.403863 0.178317 -1.516535
12.87060 6.77518 5.72897 -3.062219 0.552617 0.904068
11.44830 6.68720 4.68547 -0.749046 -0.505291 0.079999
14.07745 8.26985 9.96277 0.997778 0.682835 -0.676214
12.91045 7.42754 10.97100 -0.397661 -0.394592 -0.404238
14.23580 6.55300 10.22010 0.806598 -0.855987 0.326519
13.39246 10.09809 12.41157 -0.862030 -0.593281 -1.536038
13.82387 8.57322 11.63776 0.249409 -0.897181 0.976692
14.49878 9.99551 10.99024 -0.045252 0.410893 -1.789916
2.24207 4.22153 14.45737 -0.435231 -0.298975 0.321758
2.88722 3.59235 16.02085 0.275538 -0.140542 0.061700
1.26135 3.17925 15.50726 -0.977191 -0.281945 -0.176368
1.36922 7.62693 10.52504 -0.399327 -0.073643 0.387195
16.73640 8.35063 10.68241 -0.187753 -0.129949 0.031466
1.01925 9.06569 9.65974 -0.425121 -0.597397 0.472606
7.84987 5.12307 6.46736 0.077483 -1.827971 -2.548930
7.69216 4.22008 8.15322 0.206778 -2.233811 0.426688
9.47177 4.52788 7.37824 0.701196 -2.811716 -1.367001
5.63353 11.02853 16.39196 0.335158 -2.465087 -0.279351
7.35617 10.33339 16.43085 0.131658 -1.558974 -0.592989
5.94936 9.29570 16.06562 -0.199476 -0.572405 -0.480752
8.72993 15.97491 1.80607 -0.110758 -0.275011 -0.419058
8.68223 0.00545 3.19614 0.331988 0.112838 -0.692397
8.22939 15.31335 3.36623 0.467853 -0.506228 -0.142708
9.01563 16.91502 4.71692 0.761530 -0.327283 0.542063
7.40485 16.14842 4.49849 0.153900 0.583362 0.663248
7.81091 0.05690 5.97371 0.066542 0.234496 0.633384
4.82734 6.32277 9.82089 0.258210 -0.624747 0.442044
4.45626 7.88173 9.12119 -0.306619 -0.023223 0.230320
3.66881 7.34198 10.68548 0.137067 0.205713 -0.067035
1.42430 2.08882 11.67561 0.336174 0.181976 -0.228698
1.63224 3.34982 12.84400 0.058343 -0.275878 -0.777412
0.28725 3.45214 11.61561 0.009881 -0.530822 -0.556112
6.56809 6.90168 14.05208 0.663393 0.050700 -0.657802
7.46424 7.51449 12.51105 0.641913 -0.601195 0.733545
7.42192 5.85762 12.89950 0.135054 -1.715665 -0.445427
-----------------------------------------------------------------------------------
total drift: 0.041653 0.042267 -0.049092
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.0006103096 eV
energy without entropy= -1805.9647078382 energy(sigma->0) = -1805.98864282
d Force = 0.6916508E-01[ 0.691E-01, 0.692E-01] d Energy = 0.6916509E-01-0.473E-08
d Force =-0.1084982E-01[-0.111E-01,-0.106E-01] d Ewald =-0.1084941E-01-0.407E-06
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RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.58E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 214 -------------------------------------------
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Iteration 214( 1) number of electron 1312.0000238 magnetization
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Iteration 214( 2) number of electron 1312.0000238 magnetization
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Iteration 214( 3) number of electron 1312.0000238 magnetization
--------------------------------------------
Iteration 214( 4) number of electron 1312.0000238 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -536.1760130 -510.2506312 -547.1115160 -5.3924195 -4.9324738 36.0137916
in kB -174.8522396 -166.3977191 -178.4184140 -1.7585207 -1.6085279 11.7444495
external PRESSURE = -173.2227909 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.41 kB
total pressure = -168.82 kB
Total+kin. -170.396 -161.558 -174.496 -2.350 -1.169 11.922
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12562 1.33483 16.78653 0.161318 -0.575019 0.012384
4.13354 1.63256 6.54983 -2.005058 -0.801517 -1.290300
1.37507 3.74491 1.97372 -1.135922 -0.290196 -0.659456
4.15671 4.05841 4.13342 0.983716 0.468500 1.304149
1.77536 1.76851 8.62152 -0.051447 0.926651 0.076689
4.08522 1.03077 14.66426 -0.905983 -0.743521 -1.323124
2.40414 4.12602 10.64586 0.830482 1.030277 -1.711926
4.57277 3.98570 13.02873 0.326803 -0.043459 -0.385378
1.39749 5.47881 16.39064 -1.169794 1.050102 0.627211
4.99795 5.44291 6.84020 -2.583064 1.599662 -1.114584
0.97782 10.59994 2.66113 -0.634190 -0.119654 2.307982
3.99640 10.73554 3.83896 -1.198949 0.998329 -1.829399
2.63343 6.35157 8.69415 0.750140 -2.494379 -0.123130
3.99986 6.59894 15.27438 -0.780323 0.251345 0.465478
1.39417 9.61633 12.04166 1.248290 -0.624611 1.774965
4.21383 9.19057 13.34267 -0.243089 0.346885 -0.736873
1.24006 13.26264 0.27238 -0.181331 1.189489 -0.998755
4.01233 13.25774 5.88036 -1.401683 -0.486453 -0.189543
1.52345 15.85433 2.12329 -0.283572 0.213223 -0.078802
4.09641 16.17197 4.29991 -0.284273 0.078406 -0.403635
1.49032 12.63321 7.77098 -0.653203 -0.241559 -3.161150
3.63598 12.44940 15.00141 -1.621921 -0.895343 -1.452565
1.20726 16.34064 10.87257 -2.826556 2.532400 2.529810
3.82976 15.30041 12.83624 -0.628777 -0.143440 0.235608
6.87349 1.21336 16.74836 0.906901 -0.868988 0.174437
8.16595 2.78311 6.40278 1.796758 -4.792201 -1.335431
7.01206 3.80961 2.00171 -0.564440 0.282775 -0.967827
10.05456 4.15641 4.24544 0.615066 -0.107843 -0.369557
6.64520 1.48613 8.77783 0.914405 -1.034737 1.178034
9.64027 1.56289 14.56417 0.060596 0.083323 -0.361638
7.18923 3.98567 11.03529 0.113858 -0.652106 0.459936
9.98100 4.17258 12.52777 0.280047 0.358141 0.200662
6.73081 6.66306 0.02277 0.719076 -0.268901 0.608757
9.77623 6.67812 6.79513 1.651830 2.694898 -0.163114
6.05634 9.64844 1.45902 -2.116868 -1.505104 0.314184
10.02053 9.58401 5.21266 1.069031 -0.461507 0.479093
7.09499 6.38645 8.93242 -1.793080 1.431306 1.223551
8.98518 7.02968 14.35889 2.061756 -0.073964 0.738162
6.78162 9.00634 11.19195 2.093691 0.143906 0.650721
9.74243 9.99722 12.45139 0.107587 -0.281100 -0.533570
8.04906 13.04853 15.67181 2.410745 1.046643 -0.847179
10.01591 12.21742 6.77225 0.409947 -0.243304 2.706268
6.37637 16.55782 2.34517 -1.493336 0.402836 -1.322682
7.28202 1.58759 4.11761 -1.927516 -0.131427 0.012434
7.09323 13.60854 7.76663 0.351339 -1.784781 1.803800
10.46729 13.17486 13.93529 0.083234 -0.239981 0.300132
6.58110 15.69780 10.38866 0.741982 -0.905163 -0.434352
9.59168 15.91777 12.30840 0.452987 -0.340107 0.018868
12.48508 1.94938 16.77942 0.850665 1.000753 -1.362628
16.02781 1.43651 6.61520 0.284149 -0.107522 0.307228
12.97002 4.36824 2.16970 -0.662702 -0.457965 -1.610631
15.86320 3.83920 4.27516 1.275304 -0.266751 0.298950
13.44066 1.46990 8.94805 1.340355 0.175747 2.343037
15.24553 1.38110 14.75758 -0.712357 -0.503278 0.057620
12.79647 4.42737 10.67369 -0.673708 0.409194 -0.289705
14.98492 4.45601 13.25837 -2.314114 0.692309 0.251522
13.59411 7.26337 1.11741 0.624739 -0.893419 1.181278
15.95859 6.65338 5.90960 4.173068 0.586123 0.212882
12.95731 8.58202 4.06303 0.031151 3.999503 -2.366252
15.87846 9.79930 4.92954 0.547684 -0.299901 -0.991109
12.46433 7.05817 8.59678 -3.928576 2.330599 2.485671
15.51299 6.68372 15.65035 -0.402349 -0.342155 0.224093
12.18797 9.87641 10.26840 -2.316589 0.295881 -2.879370
16.31736 9.70822 14.26845 2.161982 -1.300685 2.270500
13.01011 13.74128 15.98976 1.269522 0.152670 -1.179455
15.55981 12.86818 6.47552 0.216513 0.662700 -0.027312
14.10372 14.92409 1.83935 0.198393 0.862935 -0.584335
16.05391 15.63942 4.31953 0.020221 -0.277592 -1.127320
12.71011 12.95903 8.67615 -0.643257 0.021485 0.358559
15.95820 12.85727 15.13108 0.287896 -0.370030 0.270985
12.74453 15.72300 10.85365 0.364140 0.550176 0.264988
15.55686 15.38961 12.82247 0.333776 -0.035979 -1.043320
0.33856 16.97310 1.02767 3.882703 0.416974 -0.170997
3.19890 3.00420 5.51350 3.759816 -1.149977 -0.585148
2.25577 2.50748 0.79316 -4.015140 -0.418968 0.837398
4.97303 5.57103 4.98716 -1.485483 -2.640122 1.893895
5.55732 2.98950 3.19848 -1.191291 6.911370 -0.464715
2.81871 0.57898 7.54307 0.220829 4.138179 0.318666
0.40429 2.59177 7.48080 0.057095 -3.862886 0.538098
0.91591 1.09903 10.22014 2.073274 -2.439549 -2.752225
3.98593 2.09311 12.98129 1.300895 1.950627 3.142341
3.04072 3.05353 9.23852 -3.827057 -0.944449 1.371658
4.06688 4.69683 14.77772 3.019792 3.303053 -3.315948
6.49021 4.10813 12.84226 -2.851567 -0.741113 -3.222495
3.80203 4.98146 11.63051 -0.719383 -3.938549 1.390537
2.19181 0.49613 15.28505 1.365618 2.502075 1.925679
16.54616 2.37108 15.98770 0.185848 -4.002223 -0.812584
0.42653 4.96789 0.90974 3.849191 -1.196764 -0.673291
4.81702 12.47421 4.30807 -2.998131 -1.133902 2.262739
4.24535 10.17708 1.99381 3.658079 0.760159 2.686904
2.09319 10.81499 4.20473 1.894647 -0.919991 -3.786939
3.25036 5.11257 7.45214 2.545572 3.261961 0.837353
1.46612 5.48749 9.85853 3.706619 -1.080118 -0.724394
3.10452 7.78206 14.06509 4.667117 0.012112 1.176464
4.72252 10.71678 14.65842 -3.502749 -0.003901 -2.336698
5.83349 8.27392 12.69034 -3.149530 4.561486 -1.836489
3.28425 9.89036 11.90830 -1.503418 -2.152880 3.583730
2.90900 6.54684 16.79477 -0.177793 -1.630309 -3.759728
0.31384 6.41628 15.17042 -1.787639 -0.520899 4.475415
3.34245 15.06155 5.60805 3.087298 -1.118081 -2.338084
2.45085 14.64398 0.89960 -3.944308 -0.147429 1.274080
5.13501 0.54463 5.29159 -4.355720 -0.968141 1.292474
5.28125 15.28378 3.14821 -0.474045 3.796267 1.079351
2.75619 0.00859 3.14865 0.341374 -3.825681 0.317634
2.35917 12.28475 6.13505 2.022103 2.969468 2.706765
16.83917 13.64320 7.62818 1.003712 -3.292823 -1.875565
3.09623 13.45342 13.37637 2.171861 1.444889 1.644775
4.92239 16.28657 14.17207 -3.781775 1.281046 -1.772806
4.86379 14.87309 11.14725 0.953189 2.193276 1.755610
2.21413 16.42099 12.53568 1.381539 -2.306642 -2.488393
2.05887 11.95447 16.04390 2.188972 3.619504 0.399891
16.70888 14.03499 16.42615 1.578138 -3.900313 -1.233864
6.17343 16.63691 0.51775 1.152486 3.131163 1.992464
9.55962 2.59827 5.26981 -0.700923 2.907872 4.038592
7.90158 2.31506 1.08858 -5.051230 0.416997 -4.119095
10.90714 5.49814 5.57425 -3.879556 -1.027491 0.438058
11.54356 3.33503 3.09548 0.793764 3.578176 0.245900
8.43491 4.95493 3.12571 0.275673 0.100740 0.310308
8.18515 1.43965 7.69930 -3.177320 2.397922 0.023929
5.29624 2.53591 7.91160 -1.809276 -9.863944 2.770532
5.98715 16.77490 8.90774 2.359534 1.245099 2.556499
8.83050 2.87203 13.43160 4.042762 -0.040232 0.443018
7.17827 2.09484 10.55966 -1.184207 2.843603 -2.623535
10.41273 5.75151 13.71881 -2.960684 -0.772896 -1.092684
11.67364 3.32087 11.87475 -1.225166 3.758924 -0.884531
8.97244 4.70316 11.01690 -2.114371 -2.564275 2.887544
8.15904 0.52583 15.38304 0.561252 3.888374 0.856879
6.13833 4.84012 0.50722 2.487841 2.214459 1.329698
8.95328 7.96120 5.66971 3.795269 0.308782 1.418683
6.46312 7.75982 1.65019 -0.233454 1.168454 -3.364372
10.80087 10.47411 6.66768 -2.633270 1.629380 -2.104191
11.26577 9.37660 3.68591 1.123872 -1.094496 3.902807
8.47373 5.59244 7.82404 1.198740 12.880408 6.599121
5.79146 7.00201 7.72266 1.651398 -3.547756 0.093819
6.13899 5.00012 9.87451 4.280305 -0.040149 1.168726
9.69357 8.94700 14.21296 -0.933134 -1.395186 -2.573932
7.89287 7.70115 10.21531 -3.524725 -0.236273 -0.706888
10.89373 11.70116 12.64889 -2.818967 -0.284280 2.318300
10.59747 9.01140 11.05106 0.980200 3.891628 1.724459
7.91799 10.45923 11.85579 1.491201 -3.935471 -0.070416
8.63133 6.65361 16.33481 -2.961289 0.840349 -1.848586
5.69533 7.35519 15.60506 -2.105300 -3.050095 2.270707
6.71834 2.66777 5.43073 4.139211 -2.662014 -1.855666
5.96346 1.14188 3.00415 2.934577 -5.930435 -0.630966
8.22239 12.01688 7.51493 1.085259 3.287111 -0.720261
5.12349 13.11555 7.61052 1.601227 0.571280 -2.603095
9.08763 14.33881 13.26489 4.286094 1.357019 -1.161425
7.57100 14.23159 9.61886 -3.140249 1.704893 -1.733877
10.64395 0.24160 13.45774 -4.034434 0.168677 0.022337
10.75752 15.36918 10.80450 1.571478 1.736093 3.040918
7.79900 16.72864 11.66652 0.767553 -3.526300 -1.277621
9.76476 12.43644 15.46262 -1.960348 2.088919 -2.975898
14.92262 2.59058 5.48728 3.768747 0.323276 -0.250778
13.57299 3.43360 0.49317 -3.124291 -0.765117 1.858011
16.95107 5.10597 5.28741 -3.633160 0.009094 -0.967538
0.11601 2.79226 3.14737 -0.230472 3.907736 -0.095627
14.55228 4.95110 3.27573 -0.695192 -3.974736 -0.982902
14.96955 0.53948 8.06237 -0.784643 3.741410 -1.401331
13.04143 0.65893 10.66011 0.519358 -2.359045 -2.955289
14.62459 2.52554 13.27782 2.039810 1.676029 2.890877
13.76862 3.39093 9.22932 -2.112466 -1.823525 2.397611
14.33439 5.37055 14.81043 3.246945 0.851042 -1.193540
14.17425 5.35369 11.70560 -1.151956 -4.248058 1.370032
13.59035 0.75062 15.68642 1.480291 3.850983 0.023057
10.82838 2.62335 15.86614 0.702269 -3.195267 -1.189162
12.24309 6.00528 1.66735 4.162180 -0.912966 0.470664
16.88058 8.33743 5.74020 -3.980822 0.373434 -1.701574
14.01829 8.52907 2.48537 -3.174824 -2.564812 0.568968
16.57826 11.57949 5.45159 -3.672029 -1.029539 1.464587
16.25455 9.74322 3.09724 2.546928 1.856030 3.249718
13.96103 9.60058 5.33401 1.523046 -1.403607 -3.213284
10.72932 7.61387 8.16406 -0.454969 -3.516284 -3.665364
11.62630 5.76898 9.82050 3.120058 -2.642795 0.005119
15.03008 8.54236 15.24407 4.061177 -1.139598 -1.510956
12.60496 9.01909 8.58958 -0.823657 0.833419 3.139520
16.92039 11.20067 15.34059 -3.798372 0.310431 -2.412990
0.84666 8.80305 13.65182 -2.195160 3.257739 -1.332021
15.20392 6.41820 0.51307 -2.657593 2.487448 -2.188192
14.84104 14.33758 5.32062 3.534236 -0.555562 0.597577
13.96426 15.19897 16.93208 -1.455472 -2.689223 1.207182
16.95322 0.05692 5.49099 -3.492517 0.021412 0.084805
0.48550 14.74842 3.40915 -0.402764 4.056022 -0.518207
15.00353 16.34973 2.83604 0.290573 -3.410063 1.021268
14.04082 11.94028 7.52537 0.559248 3.630618 0.104834
11.17293 13.54535 7.61866 0.705035 -3.937195 0.278222
11.96122 11.85893 10.15474 2.098294 -1.227177 -3.118201
16.20273 13.58447 13.33358 -1.797231 2.186439 2.798396
13.62644 14.61504 9.41909 -3.517499 -1.055229 1.210987
16.26507 16.78869 14.07906 -3.372909 0.446703 -0.959624
16.34680 15.65558 11.05686 1.863934 0.645504 3.614629
13.54091 15.32699 12.63352 2.465560 0.906137 -3.183759
14.17092 12.39332 15.48320 1.830833 3.631038 -0.040297
12.02708 14.28273 14.40096 -1.295000 -3.079086 1.969288
2.78484 4.86400 2.92418 -0.328616 -2.504780 0.229938
0.66035 12.33041 1.86324 0.578813 0.420970 -0.385957
5.25711 2.11326 15.98006 0.089424 -2.195189 -0.032935
6.02139 3.97054 7.16624 -3.484192 4.569174 -0.207627
0.61754 11.31278 11.92867 4.490394 0.208592 -1.167081
4.66829 13.55870 16.05739 0.169732 0.241301 0.366665
2.13394 15.34629 9.62468 -1.119779 5.026700 1.196626
8.75225 10.78901 4.58372 0.961127 -3.884142 0.403640
8.65641 2.40845 3.14097 -0.488644 -3.059697 -0.178286
7.56381 14.92723 6.49798 1.494824 -2.188094 0.276520
11.91557 0.96197 1.27347 1.768625 -0.182295 -0.536400
12.54328 6.83040 4.65494 -7.156912 4.466263 -2.361491
13.56408 7.36556 10.09970 0.147148 -1.377477 -0.615073
13.63633 9.58009 11.42847 -3.926108 1.505215 0.912106
2.01809 3.93317 15.48752 -0.811779 1.327397 0.305549
0.80416 8.56663 10.61139 0.939621 -0.380444 0.943244
8.30848 4.36424 7.21998 3.374823 -1.858081 -0.798304
6.30924 10.13057 16.65562 -2.892890 -3.019595 -1.200320
8.18203 16.18536 2.73012 -0.221679 -1.360417 -3.426587
7.96795 16.99101 4.91422 -1.424840 2.319799 1.501789
4.06286 7.05172 9.70257 -2.133542 0.056760 -0.278789
1.31290 3.17098 11.79656 2.196876 -1.285378 -0.401236
7.41633 6.79810 13.35125 1.864811 0.944761 1.390965
4.87275 9.23936 5.07639 -1.653530 -0.100046 1.157847
2.03442 9.36750 1.27963 -1.717655 -1.503016 0.387710
15.50604 6.30979 7.96909 0.104019 -0.340579 0.620431
1.59220 7.89355 7.66940 -0.858116 -1.223213 -0.288265
1.01645 10.76749 8.69369 -0.256348 0.800555 -0.527480
2.85050 13.68535 9.02885 3.086025 -6.430790 -2.720851
7.43335 10.75556 2.64625 -1.808001 -1.010370 -2.684529
7.04573 11.97219 0.18886 2.213016 4.736832 1.790517
9.76991 12.84159 4.73766 4.279153 5.772881 0.753404
8.09381 15.13039 16.16791 1.361153 -0.964624 0.552569
15.14022 13.10800 2.18300 0.922211 0.782389 -1.239205
5.32505 9.80711 9.85358 -0.155427 1.039583 0.543059
7.01428 12.78916 13.82223 -0.748209 -2.246042 -0.217262
12.11646 14.73276 2.60587 -0.545640 2.218545 0.749886
11.72560 1.30955 7.69512 0.715472 0.125707 -1.236162
0.09933 4.74967 13.16006 -3.003451 1.545410 1.578235
14.18491 6.67586 4.84445 11.891325 -0.941978 1.332291
15.30530 10.50510 12.58307 -0.461682 0.919653 4.809696
12.78702 8.35350 16.47455 0.929310 0.659339 0.013061
11.62782 12.90070 0.35408 0.235771 0.061308 0.495931
3.25610 5.45017 2.14850 0.623732 0.103939 -0.620426
1.72124 12.44969 2.10246 1.386998 -0.670737 -0.285938
4.61911 2.39802 16.84865 0.164511 -0.235495 -0.310586
2.21490 5.58320 3.49562 -0.453949 0.230891 0.693487
0.30235 11.63454 1.09971 0.330193 -0.987152 -1.127306
5.56691 3.01259 15.45788 0.151273 0.299141 -0.215651
6.09101 8.98398 4.64598 0.765419 0.237081 -0.746047
2.25702 10.11615 0.18897 -0.253321 0.758537 -0.022288
15.02494 7.48856 8.52573 0.677736 -0.296402 -1.065000
2.44694 8.87936 7.41032 0.872377 -0.097548 0.060924
2.05136 10.48676 9.56933 -0.113542 1.011299 -0.825787
3.99828 12.94486 9.11725 0.475078 -1.298783 -0.689340
6.92081 12.02047 2.86830 -0.297185 -0.711183 -0.014406
7.28069 12.56289 1.33257 1.145780 2.598807 0.567492
8.51450 13.23159 4.53323 -0.367950 -0.021353 0.335341
6.97432 15.67363 15.68147 -0.349220 -0.735292 -0.415103
14.44791 12.31280 2.94332 -1.437165 -0.302167 0.871641
5.89155 10.04313 8.65094 0.805898 -0.160175 0.168155
6.85214 13.91846 13.14927 0.286321 0.889655 0.303675
11.95362 13.48887 3.04421 0.626061 -0.486470 -0.016679
10.65221 1.01076 8.42786 0.007663 -0.125624 0.893140
0.31058 5.85142 12.42806 -0.535084 0.355633 -0.205287
13.57299 5.50575 5.14732 3.414019 -1.763041 1.675857
16.01066 10.26347 11.52207 0.834429 -0.721002 -0.421864
11.50777 8.08141 16.35289 -1.136754 -0.736204 0.562255
11.75375 11.56614 0.26346 0.360425 -0.268014 -0.732687
6.94720 4.05879 6.70530 -1.379366 0.487065 -0.786138
6.02486 3.82139 8.24655 0.915607 2.036854 0.548626
5.55211 3.13156 6.62742 -0.102680 2.056409 -2.029349
0.01666 11.48025 12.73910 -0.814428 1.124575 1.828666
1.40305 12.07318 11.96389 0.441314 0.227230 -0.137135
0.07115 11.43769 11.02413 -0.329033 0.414940 -0.925084
5.74338 13.52085 15.75002 -1.224361 0.297867 0.069288
4.29064 14.60697 16.04826 0.041049 -0.509083 -0.189065
4.61251 13.20001 0.10026 -0.073246 0.099704 -0.146795
1.46855 14.60913 9.19320 -2.284854 1.171178 0.489622
2.52509 16.02767 8.84277 -0.120903 0.023483 0.190889
2.98705 14.92982 10.18671 -0.167505 1.720449 1.509844
7.85303 10.27912 4.29851 -0.314950 -1.239369 1.082128
8.47302 11.45289 5.33060 -1.298047 -0.012244 1.653415
9.16896 11.39218 3.75581 -0.412176 -1.703794 -0.051933
9.56828 2.37963 3.75450 -0.093273 -0.904697 -0.949112
8.82125 1.83385 2.21219 0.659414 0.237843 0.767896
8.45136 3.46973 3.01818 0.538674 0.002544 -0.212691
6.92895 15.50054 7.13327 -1.465612 0.642060 1.434449
7.35026 14.05413 5.85003 -0.442300 -0.396154 0.199142
6.95235 15.45612 5.73444 -0.109791 0.117993 -0.168139
12.63123 1.12969 2.11748 -0.472516 -0.091356 -0.493620
10.94454 1.31413 1.50640 -1.171878 0.366895 0.479532
11.90034 16.89658 1.01902 -0.114599 -0.073096 -0.100820
13.01069 6.06358 3.95612 -3.399219 0.185953 -1.504620
12.86994 6.77551 5.72930 -3.061466 0.553330 0.885607
11.44799 6.68711 4.68563 -0.738509 -0.501310 0.071463
14.07744 8.26968 9.96276 0.999917 0.687167 -0.676015
12.91026 7.42750 10.97092 -0.396440 -0.393507 -0.404436
14.23567 6.55291 10.22026 0.807510 -0.856732 0.326225
13.39210 10.09811 12.41156 -0.859411 -0.593132 -1.537313
13.82415 8.57342 11.63802 0.249262 -0.902481 0.976346
14.49852 9.99552 10.99007 -0.040479 0.413935 -1.790011
2.24193 4.22167 14.45736 -0.433973 -0.298940 0.320306
2.88711 3.59245 16.02093 0.277342 -0.141478 0.061540
1.26132 3.17927 15.50719 -0.977453 -0.282376 -0.176260
1.36928 7.62697 10.52470 -0.400209 -0.072968 0.389302
16.73634 8.35048 10.68230 -0.186347 -0.129590 0.031665
1.01929 9.06551 9.65975 -0.425189 -0.594485 0.471309
7.84959 5.12278 6.46661 0.084291 -1.828231 -2.536979
7.69199 4.21920 8.15331 0.214605 -2.224830 0.420493
9.47250 4.52740 7.37782 0.686625 -2.805452 -1.364605
5.63312 11.02822 16.39165 0.339400 -2.464740 -0.276759
7.35617 10.33313 16.43056 0.131213 -1.557043 -0.591920
5.94921 9.29544 16.06584 -0.198394 -0.571904 -0.481235
8.73000 15.97495 1.80604 -0.111741 -0.275275 -0.419264
8.68246 0.00534 3.19591 0.332807 0.116597 -0.688364
8.22940 15.31337 3.36612 0.467736 -0.506715 -0.141784
9.01561 16.91493 4.71723 0.763223 -0.327819 0.540259
7.40469 16.14848 4.49854 0.154097 0.582100 0.662302
7.81079 0.05691 5.97373 0.065879 0.234384 0.635517
4.82733 6.32281 9.82097 0.260065 -0.626855 0.442196
4.45619 7.88152 9.12097 -0.306056 -0.021876 0.231309
3.66873 7.34188 10.68553 0.137788 0.206443 -0.067976
1.42429 2.08881 11.67575 0.335463 0.181675 -0.230139
1.63266 3.34953 12.84393 0.056603 -0.273520 -0.776798
0.28743 3.45221 11.61551 0.006534 -0.529706 -0.555490
6.56819 6.90171 14.05228 0.662320 0.051601 -0.659334
7.46471 7.51411 12.51080 0.639016 -0.599495 0.734224
7.42185 5.85764 12.89957 0.134782 -1.719593 -0.445868
-----------------------------------------------------------------------------------
total drift: 0.037187 0.040006 -0.048795
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.0699956956 eV
energy without entropy= -1806.0330994183 energy(sigma->0) = -1806.05769694
d Force = 0.6940407E-01[ 0.693E-01, 0.695E-01] d Energy = 0.6938539E-01 0.187E-04
d Force =-0.1105105E-01[-0.113E-01,-0.108E-01] d Ewald =-0.1105091E-01-0.140E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.58E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 215 -------------------------------------------
--------------------------------------------
Iteration 215( 1) number of electron 1312.0000237 magnetization
--------------------------------------------
Iteration 215( 2) number of electron 1312.0000237 magnetization
--------------------------------------------
Iteration 215( 3) number of electron 1312.0000237 magnetization
--------------------------------------------
Iteration 215( 4) number of electron 1312.0000237 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -536.2847187 -510.3529387 -547.1615970 -5.3691238 -4.9618481 35.9929786
in kB -174.8876895 -166.4310826 -178.4347459 -1.7509238 -1.6181072 11.7376622
external PRESSURE = -173.2511727 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.42 kB
total pressure = -168.83 kB
Total+kin. -170.416 -161.571 -174.502 -2.346 -1.177 11.917
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12563 1.33477 16.78655 0.161753 -0.571276 0.010741
4.13349 1.63255 6.54984 -2.002143 -0.799550 -1.288641
1.37503 3.74488 1.97372 -1.134979 -0.289638 -0.658564
4.15669 4.05842 4.13339 0.984817 0.468046 1.303781
1.77536 1.76852 8.62157 -0.050044 0.925678 0.076687
4.08517 1.03076 14.66427 -0.905189 -0.743198 -1.322422
2.40414 4.12598 10.64584 0.831639 1.031512 -1.713080
4.57271 3.98571 13.02868 0.327147 -0.043507 -0.384701
1.39750 5.47880 16.39068 -1.170458 1.048083 0.626675
4.99797 5.44289 6.84016 -2.584366 1.602160 -1.115595
0.97780 10.59996 2.66114 -0.633128 -0.127066 2.313309
3.99641 10.73556 3.83896 -1.195680 0.998392 -1.828442
2.63346 6.35161 8.69416 0.750311 -2.496240 -0.123422
3.99988 6.59897 15.27437 -0.780755 0.249172 0.464751
1.39412 9.61630 12.04163 1.249298 -0.623632 1.774834
4.21383 9.19054 13.34270 -0.243238 0.346088 -0.739573
1.24003 13.26263 0.27237 -0.177784 1.193092 -1.007308
4.01236 13.25773 5.88033 -1.401421 -0.485382 -0.188067
1.52341 15.85433 2.12326 -0.282038 0.219063 -0.077925
4.09633 16.17194 4.29990 -0.281523 0.078337 -0.402650
1.49034 12.63321 7.77093 -0.656979 -0.240501 -3.160093
3.63603 12.44943 15.00141 -1.619387 -0.895133 -1.456541
1.20728 16.34064 10.87257 -2.828726 2.532412 2.533612
3.82970 15.30046 12.83627 -0.627515 -0.142347 0.234735
6.87344 1.21337 16.74838 0.908138 -0.869304 0.174256
8.16596 2.78307 6.40273 1.796910 -4.790022 -1.333025
7.01206 3.80958 2.00168 -0.563683 0.281491 -0.966879
10.05452 4.15641 4.24542 0.616036 -0.106506 -0.368915
6.64516 1.48611 8.77788 0.912246 -1.032495 1.175633
9.64023 1.56292 14.56417 0.060338 0.082301 -0.360533
7.18923 3.98568 11.03530 0.113533 -0.652644 0.459826
9.98103 4.17258 12.52776 0.279027 0.357866 0.201307
6.73081 6.66306 0.02278 0.717388 -0.270965 0.608829
9.77623 6.67817 6.79513 1.649839 2.691688 -0.162041
6.05631 9.64842 1.45905 -2.113563 -1.503286 0.313255
10.02051 9.58401 5.21272 1.069209 -0.460895 0.480522
7.09499 6.38647 8.93249 -1.791718 1.429474 1.220789
8.98514 7.02966 14.35892 2.062947 -0.074127 0.736948
6.78164 9.00633 11.19194 2.092891 0.144940 0.650787
9.74246 9.99718 12.45134 0.107055 -0.280555 -0.534524
8.04907 13.04853 15.67186 2.409826 1.048484 -0.847829
10.01591 12.21744 6.77236 0.408507 -0.243973 2.704036
6.37634 16.55782 2.34516 -1.491258 0.402969 -1.323302
7.28203 1.58761 4.11762 -1.927024 -0.133682 0.011324
7.09321 13.60847 7.76665 0.352585 -1.784752 1.804033
10.46732 13.17490 13.93523 0.080617 -0.241064 0.299288
6.58114 15.69784 10.38865 0.742593 -0.905753 -0.433723
9.59165 15.91774 12.30842 0.453114 -0.339219 0.019430
12.48508 1.94938 16.77938 0.851029 1.001481 -1.363890
16.02785 1.43649 6.61518 0.284499 -0.104752 0.307717
12.96999 4.36822 2.16967 -0.661797 -0.459762 -1.609934
15.86320 3.83920 4.27518 1.277409 -0.264631 0.297529
13.44069 1.46988 8.94802 1.341777 0.176106 2.345444
15.24553 1.38109 14.75754 -0.712587 -0.501941 0.057959
12.79646 4.42742 10.67369 -0.674956 0.410530 -0.288662
14.98490 4.45600 13.25837 -2.312899 0.691305 0.252536
13.59417 7.26339 1.11744 0.625184 -0.894990 1.182092
15.95863 6.65343 5.90963 4.169999 0.582913 0.209787
12.95732 8.58207 4.06308 0.031294 3.991992 -2.363313
15.87851 9.79925 4.92956 0.545417 -0.301411 -0.986866
12.46425 7.05822 8.59677 -3.926616 2.331019 2.484683
15.51301 6.68372 15.65032 -0.401507 -0.343555 0.223920
12.18796 9.87643 10.26837 -2.316556 0.295763 -2.879219
16.31741 9.70821 14.26843 2.160564 -1.302193 2.267643
13.01012 13.74127 15.98973 1.266555 0.152247 -1.182993
15.55981 12.86815 6.47550 0.217147 0.660910 -0.022344
14.10375 14.92408 1.83932 0.196755 0.870360 -0.586465
16.05393 15.63940 4.31957 0.021972 -0.276642 -1.123805
12.71007 12.95904 8.67618 -0.643318 0.020795 0.359162
15.95817 12.85725 15.13107 0.288731 -0.371892 0.266130
12.74455 15.72299 10.85364 0.363680 0.547944 0.265897
15.55686 15.38961 12.82248 0.333634 -0.033312 -1.044661
0.33859 16.97311 1.02771 3.882623 0.413837 -0.169780
3.19896 3.00425 5.51353 3.759254 -1.150809 -0.584478
2.25568 2.50747 0.79311 -4.014827 -0.420312 0.837031
4.97302 5.57093 4.98719 -1.485438 -2.639182 1.892811
5.55725 2.98960 3.19852 -1.192554 6.909794 -0.462720
2.81872 0.57902 7.54306 0.220754 4.138657 0.318267
0.40430 2.59168 7.48087 0.055862 -3.862920 0.537143
0.91588 1.09898 10.22012 2.073672 -2.440545 -2.751508
3.98594 2.09312 12.98133 1.300493 1.950878 3.141807
3.04069 3.05351 9.23855 -3.827118 -0.944228 1.371303
4.06690 4.69696 14.77770 3.018940 3.302880 -3.315300
6.49014 4.10812 12.84222 -2.851125 -0.740928 -3.222498
3.80197 4.98144 11.63056 -0.719072 -3.938424 1.390059
2.19184 0.49612 15.28503 1.365516 2.501319 1.925910
16.54625 2.37104 15.98765 0.185795 -4.002657 -0.812132
0.42659 4.96789 0.90974 3.848436 -1.196142 -0.673379
4.81698 12.47425 4.30813 -2.999036 -1.135072 2.261453
4.24533 10.17714 1.99388 3.657185 0.760411 2.686890
2.09322 10.81499 4.20468 1.891763 -0.919265 -3.788395
3.25036 5.11262 7.45213 2.545372 3.261686 0.837632
1.46616 5.48750 9.85855 3.706223 -1.080452 -0.724346
3.10459 7.78209 14.06507 4.666940 0.012668 1.176603
4.72252 10.71683 14.65845 -3.504077 -0.002568 -2.335845
5.83342 8.27404 12.69025 -3.147449 4.559264 -1.834960
3.28425 9.89036 11.90832 -1.503328 -2.153222 3.584241
2.90898 6.54678 16.79468 -0.177215 -1.628523 -3.758613
0.31385 6.41627 15.17054 -1.788042 -0.519963 4.474703
3.34251 15.06160 5.60803 3.086005 -1.117968 -2.338916
2.45085 14.64390 0.89962 -3.946752 -0.150341 1.273881
5.13494 0.54470 5.29159 -4.355504 -0.967929 1.292630
5.28127 15.28384 3.14817 -0.475093 3.795518 1.079284
2.75622 0.00850 3.14857 0.339020 -3.826244 0.316940
2.35915 12.28478 6.13509 2.022355 2.968722 2.706365
16.83915 13.64313 7.62816 1.002239 -3.292470 -1.877534
3.09624 13.45346 13.37638 2.171434 1.443928 1.646004
4.92238 16.28665 14.17201 -3.782613 1.280181 -1.772736
4.86382 14.87311 11.14732 0.952345 2.193493 1.755657
2.21412 16.42096 12.53562 1.381747 -2.306743 -2.488092
2.05891 11.95449 16.04393 2.186276 3.619779 0.403364
16.70894 14.03493 16.42614 1.578802 -3.900217 -1.230490
6.17345 16.63699 0.51772 1.151914 3.130490 1.992465
9.55956 2.59829 5.26992 -0.700307 2.905562 4.037394
7.90153 2.31509 1.08848 -5.050784 0.416668 -4.118196
10.90710 5.49813 5.57420 -3.878992 -1.026778 0.442773
11.54356 3.33506 3.09547 0.796045 3.577309 0.244619
8.43493 4.95493 3.12574 0.275700 0.097853 0.309553
8.18515 1.43971 7.69937 -3.176287 2.397260 0.023820
5.29624 2.53576 7.91164 -1.805653 -9.861070 2.767857
5.98720 16.77503 8.90772 2.359300 1.243986 2.557336
8.83051 2.87206 13.43165 4.042735 -0.039805 0.442305
7.17824 2.09487 10.55965 -1.184242 2.843511 -2.623635
10.41272 5.75152 13.71880 -2.960355 -0.772814 -1.092632
11.67367 3.32092 11.87475 -1.224921 3.758624 -0.885228
8.97242 4.70310 11.01689 -2.113983 -2.563830 2.887402
8.15908 0.52590 15.38305 0.561155 3.888188 0.856406
6.13836 4.84012 0.50724 2.487530 2.216700 1.327727
8.95324 7.96116 5.66973 3.795638 0.308362 1.418514
6.46313 7.75985 1.65016 -0.232957 1.168185 -3.363681
10.80084 10.47413 6.66761 -2.632173 1.628355 -2.103404
11.26576 9.37659 3.68587 1.124339 -1.094293 3.901806
8.47366 5.59256 7.82413 1.192965 12.856286 6.587625
5.79146 7.00194 7.72268 1.651792 -3.546623 0.094650
6.13896 5.00014 9.87457 4.280684 -0.039632 1.168534
9.69356 8.94695 14.21298 -0.933221 -1.395854 -2.572334
7.89285 7.70117 10.21533 -3.524489 -0.237106 -0.707016
10.89376 11.70116 12.64892 -2.818416 -0.283436 2.318488
10.59746 9.01145 11.05105 0.979869 3.891078 1.724584
7.91799 10.45917 11.85573 1.491174 -3.935651 -0.069982
8.63135 6.65359 16.33475 -2.960857 0.841163 -1.847801
5.69532 7.35514 15.60504 -2.104691 -3.049314 2.270873
6.71843 2.66776 5.43074 4.138197 -2.662326 -1.856652
5.96354 1.14174 3.00408 2.933754 -5.926445 -0.629676
8.22245 12.01682 7.51487 1.085363 3.287227 -0.719675
5.12348 13.11555 7.61049 1.599466 0.570641 -2.601666
9.08767 14.33891 13.26489 4.286148 1.356121 -1.161244
7.57099 14.23157 9.61894 -3.140575 1.705782 -1.733767
10.64391 0.24162 13.45770 -4.034278 0.168357 0.021755
10.75754 15.36913 10.80461 1.571737 1.736790 3.040070
7.79899 16.72858 11.66651 0.767390 -3.526125 -1.278106
9.76469 12.43650 15.46254 -1.958346 2.088306 -2.975369
14.92272 2.59055 5.48727 3.767475 0.321252 -0.249459
13.57294 3.43354 0.49314 -3.124257 -0.764540 1.857958
16.95103 5.10593 5.28743 -3.632683 0.008212 -0.966763
0.11610 2.79224 3.14745 -0.231264 3.906935 -0.095593
14.55227 4.95098 3.27569 -0.695601 -3.973665 -0.981888
14.96954 0.53946 8.06231 -0.785508 3.741258 -1.401732
13.04142 0.65888 10.66006 0.519441 -2.357604 -2.957462
14.62463 2.52557 13.27794 2.039408 1.675820 2.889834
13.76853 3.39095 9.22926 -2.112138 -1.825266 2.396507
14.33447 5.37054 14.81046 3.246268 0.851885 -1.193560
14.17427 5.35369 11.70560 -1.152343 -4.248494 1.369550
13.59027 0.75074 15.68642 1.480496 3.849518 0.023181
10.82840 2.62330 15.86619 0.702458 -3.194576 -1.188899
12.24310 6.00529 1.66739 4.161253 -0.911587 0.469619
16.88052 8.33738 5.74019 -3.980193 0.375300 -1.702323
14.01822 8.52915 2.48541 -3.173331 -2.563758 0.568024
16.57817 11.57955 5.45159 -3.671418 -1.029683 1.462593
16.25453 9.74324 3.09732 2.548582 1.858124 3.246864
13.96106 9.60051 5.33400 1.523483 -1.402046 -3.213757
10.72928 7.61383 8.16405 -0.455074 -3.515778 -3.664386
11.62633 5.76890 9.82049 3.119703 -2.643397 0.005668
15.03016 8.54238 15.24407 4.061014 -1.138902 -1.510316
12.60496 9.01910 8.58958 -0.823726 0.832102 3.139462
16.92033 11.20069 15.34059 -3.797992 0.312286 -2.410551
0.84667 8.80307 13.65179 -2.195121 3.257692 -1.330952
15.20384 6.41823 0.51300 -2.657586 2.487910 -2.186945
14.84107 14.33755 5.32062 3.534131 -0.553243 0.594697
13.96424 15.19892 16.93220 -1.453554 -2.689662 1.210210
16.95319 0.05693 5.49099 -3.493835 0.019640 0.083489
0.48549 14.74851 3.40919 -0.404157 4.054732 -0.518363
15.00356 16.34963 2.83601 0.289005 -3.411827 1.020551
14.04077 11.94036 7.52539 0.559798 3.630423 0.103601
11.17293 13.54529 7.61864 0.705282 -3.936196 0.278403
11.96132 11.85896 10.15476 2.097691 -1.227162 -3.118442
16.20272 13.58453 13.33364 -1.797298 2.185285 2.800688
13.62635 14.61502 9.41907 -3.517491 -1.054127 1.210693
16.26499 16.78872 14.07899 -3.372670 0.445736 -0.959114
16.34679 15.65566 11.05687 1.864145 0.645059 3.614621
13.54093 15.32706 12.63344 2.465472 0.906023 -3.183557
14.17092 12.39336 15.48322 1.830938 3.631559 -0.038685
12.02704 14.28270 14.40097 -1.292633 -3.078959 1.971084
2.78490 4.86395 2.92421 -0.329934 -2.502207 0.228224
0.66047 12.33044 1.86324 0.578462 0.415017 -0.389780
5.25713 2.11320 15.98007 0.087423 -2.193239 -0.031382
6.02139 3.97074 7.16618 -3.491774 4.561967 -0.204417
0.61765 11.31280 11.92866 4.493141 0.208916 -1.170850
4.66824 13.55869 16.05730 0.169653 0.244654 0.370439
2.13391 15.34641 9.62472 -1.106115 5.007880 1.182948
8.75230 10.78889 4.58378 0.959789 -3.887247 0.399620
8.65645 2.40835 3.14090 -0.487422 -3.057411 -0.177437
7.56384 14.92716 6.49796 1.489057 -2.185900 0.273042
11.91562 0.96198 1.27346 1.771183 -0.184161 -0.535001
12.54307 6.83038 4.65486 -7.150623 4.458075 -2.353903
13.56410 7.36552 10.09975 0.141721 -1.380056 -0.615044
13.63629 9.58008 11.42844 -3.929088 1.508001 0.915083
2.01808 3.93316 15.48745 -0.813383 1.329179 0.307052
0.80412 8.56663 10.61143 0.939179 -0.383841 0.941646
8.30857 4.36420 7.21998 3.376851 -1.846158 -0.793913
6.30924 10.13046 16.65560 -2.895085 -3.018106 -1.201018
8.18202 16.18542 2.73008 -0.221846 -1.363193 -3.428143
7.96794 16.99092 4.91432 -1.425881 2.322202 1.499337
4.06289 7.05167 9.70263 -2.136545 0.058070 -0.278930
1.31301 3.17102 11.79649 2.197478 -1.287384 -0.398671
7.41628 6.79805 13.35128 1.866254 0.948290 1.391049
4.87281 9.23937 5.07634 -1.655131 -0.099620 1.158240
2.03445 9.36746 1.27971 -1.718787 -1.498246 0.385894
15.50601 6.30975 7.96911 0.103095 -0.336467 0.621217
1.59220 7.89354 7.66939 -0.857412 -1.222456 -0.288078
1.01642 10.76748 8.69366 -0.252081 0.800501 -0.524987
2.85057 13.68531 9.02882 3.073196 -6.404004 -2.713215
7.43335 10.75558 2.64624 -1.810134 -1.007638 -2.682074
7.04575 11.97223 0.18884 2.211741 4.733592 1.789804
9.76994 12.84161 4.73770 4.278542 5.771990 0.753533
8.09380 15.13043 16.16792 1.360514 -0.965041 0.551679
15.14020 13.10800 2.18291 0.924284 0.778884 -1.241369
5.32499 9.80709 9.85361 -0.154347 1.039523 0.541187
7.01433 12.78913 13.82227 -0.748000 -2.246683 -0.217340
12.11643 14.73279 2.60583 -0.541755 2.216385 0.750152
11.72560 1.30961 7.69510 0.713465 0.125264 -1.235761
0.09931 4.74972 13.16009 -3.001959 1.544984 1.576186
14.18501 6.67584 4.84447 11.878939 -0.942542 1.334125
15.30536 10.50511 12.58310 -0.465350 0.920070 4.810967
12.78704 8.35347 16.47456 0.928595 0.660599 0.013209
11.62787 12.90072 0.35407 0.236425 0.058291 0.496206
3.25589 5.45036 2.14844 0.623313 0.102057 -0.618553
1.72156 12.44958 2.10230 1.380455 -0.669501 -0.285237
4.61912 2.39788 16.84882 0.166175 -0.235853 -0.313568
2.21479 5.58313 3.49562 -0.453053 0.229225 0.693242
0.30288 11.63416 1.09957 0.331552 -0.981798 -1.122367
5.56684 3.01257 15.45782 0.150783 0.298164 -0.214582
6.09097 8.98401 4.64576 0.766285 0.236909 -0.746513
2.25678 10.11637 0.18908 -0.253291 0.756752 -0.021449
15.02506 7.48881 8.52574 0.678676 -0.300113 -1.066141
2.44706 8.87929 7.41037 0.871748 -0.097831 0.061096
2.05169 10.48701 9.56924 -0.116958 1.010937 -0.827713
3.99848 12.94448 9.11700 0.476366 -1.291218 -0.685503
6.92073 12.02068 2.86819 -0.295365 -0.714337 -0.015437
7.28078 12.56326 1.33242 1.145044 2.597148 0.566129
8.51452 13.23154 4.53323 -0.367920 -0.021229 0.335279
6.97415 15.67329 15.68140 -0.348711 -0.734590 -0.414746
14.44798 12.31278 2.94320 -1.436210 -0.303380 0.873159
5.89156 10.04315 8.65090 0.804806 -0.160418 0.170085
6.85181 13.91830 13.14920 0.286476 0.890195 0.303483
11.95374 13.48886 3.04413 0.625227 -0.486291 -0.015789
10.65226 1.01043 8.42786 0.008560 -0.125698 0.891984
0.31021 5.85154 12.42802 -0.534838 0.354877 -0.204797
13.57360 5.50544 5.14777 3.409070 -1.751403 1.671554
16.01076 10.26347 11.52229 0.836132 -0.721764 -0.425179
11.50788 8.08107 16.35282 -1.137425 -0.736277 0.562145
11.75403 11.56614 0.26325 0.359717 -0.266668 -0.732136
6.94684 4.05875 6.70495 -1.370123 0.489135 -0.787290
6.02464 3.82190 8.24660 0.914276 2.032773 0.544282
5.55213 3.13199 6.62689 -0.103780 2.057188 -2.022137
0.01718 11.48057 12.73918 -0.818468 1.124617 1.833086
1.40324 12.07318 11.96376 0.441397 0.225942 -0.137932
0.07111 11.43793 11.02426 -0.329104 0.414560 -0.925055
5.74341 13.52095 15.75003 -1.225725 0.297760 0.069101
4.29048 14.60704 16.04850 0.042350 -0.512075 -0.189829
4.61253 13.19986 0.10019 -0.072992 0.100066 -0.147984
1.46828 14.60942 9.19324 -2.285090 1.165252 0.486574
2.52519 16.02791 8.84285 -0.121539 0.022209 0.191016
2.98708 14.93041 10.18727 -0.162595 1.711769 1.507217
7.85299 10.27905 4.29888 -0.314240 -1.240033 1.080276
8.47289 11.45265 5.33051 -1.297437 -0.007075 1.658232
9.16898 11.39211 3.75590 -0.412184 -1.703510 -0.052244
9.56830 2.37941 3.75447 -0.093005 -0.905097 -0.948031
8.82136 1.83358 2.21221 0.658424 0.240055 0.767901
8.45183 3.46985 3.01851 0.535826 0.001934 -0.215888
6.92885 15.50048 7.13332 -1.463663 0.639936 1.432141
7.35024 14.05381 5.85013 -0.441695 -0.392723 0.200788
6.95225 15.45615 5.73430 -0.106867 0.114482 -0.164097
12.63141 1.12966 2.11747 -0.474502 -0.091402 -0.495015
10.94465 1.31434 1.50621 -1.172288 0.366586 0.480504
11.90034 16.89655 1.01896 -0.115008 -0.071372 -0.100445
13.01018 6.06335 3.95570 -3.394652 0.191598 -1.493848
12.86928 6.77584 5.72963 -3.058089 0.552117 0.872831
11.44768 6.68702 4.68580 -0.733047 -0.499376 0.068173
14.07744 8.26952 9.96275 1.002036 0.691489 -0.675854
12.91006 7.42745 10.97084 -0.395309 -0.392393 -0.404681
14.23553 6.55282 10.22042 0.808520 -0.857558 0.325793
13.39173 10.09813 12.41156 -0.856720 -0.593141 -1.539060
13.82443 8.57363 11.63829 0.249143 -0.907550 0.975839
14.49826 9.99554 10.98990 -0.035910 0.416835 -1.789897
2.24178 4.22180 14.45735 -0.432690 -0.298920 0.318912
2.88700 3.59256 16.02101 0.279008 -0.142328 0.061323
1.26129 3.17929 15.50711 -0.977659 -0.282719 -0.176148
1.36934 7.62701 10.52435 -0.401117 -0.072203 0.391367
16.73628 8.35033 10.68220 -0.184822 -0.129187 0.031813
1.01932 9.06532 9.65976 -0.425220 -0.591553 0.470003
7.84931 5.12248 6.46586 0.092035 -1.829439 -2.524022
7.69183 4.21832 8.15339 0.222779 -2.215529 0.413450
9.47324 4.52691 7.37740 0.671529 -2.799002 -1.362309
5.63272 11.02792 16.39135 0.344673 -2.464798 -0.274493
7.35618 10.33287 16.43026 0.129342 -1.555324 -0.590924
5.94905 9.29518 16.06606 -0.197697 -0.571164 -0.480682
8.73006 15.97499 1.80600 -0.113072 -0.275373 -0.419047
8.68270 0.00524 3.19568 0.333370 0.120191 -0.684544
8.22942 15.31339 3.36600 0.467524 -0.506968 -0.140886
9.01560 16.91483 4.71754 0.764489 -0.328380 0.538507
7.40454 16.14853 4.49858 0.154687 0.581253 0.661469
7.81067 0.05692 5.97375 0.065197 0.234312 0.637369
4.82732 6.32284 9.82105 0.261765 -0.628831 0.442309
4.45612 7.88130 9.12074 -0.305504 -0.020531 0.232361
3.66865 7.34178 10.68559 0.138566 0.207166 -0.069084
1.42429 2.08879 11.67590 0.335195 0.181699 -0.231628
1.63308 3.34924 12.84386 0.054409 -0.271282 -0.776782
0.28761 3.45228 11.61541 0.004774 -0.529050 -0.554544
6.56828 6.90175 14.05247 0.661280 0.052480 -0.661030
7.46519 7.51374 12.51056 0.636175 -0.597860 0.735103
7.42179 5.85765 12.89964 0.134540 -1.723433 -0.446166
-----------------------------------------------------------------------------------
total drift: 0.038363 0.041544 -0.046626
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.1396513906 eV
energy without entropy= -1806.1010218934 energy(sigma->0) = -1806.12677489
d Force = 0.6963941E-01[ 0.696E-01, 0.697E-01] d Energy = 0.6965569E-01-0.163E-04
d Force =-0.1126279E-01[-0.115E-01,-0.111E-01] d Ewald =-0.1126317E-01 0.386E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.58E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 216 -------------------------------------------
--------------------------------------------
Iteration 216( 1) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 216( 2) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 216( 3) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 216( 4) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 216( 5) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 216( 6) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 216( 7) number of electron 1312.0000235 magnetization
--------------------------------------------
Iteration 216( 8) number of electron 1312.0000235 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -536.3598519 -510.4162580 -547.2822727 -5.3898333 -4.9726967 35.9626569
in kB -174.9121912 -166.4517316 -178.4740994 -1.7576773 -1.6216450 11.7277740
external PRESSURE = -173.2793407 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.44 kB
total pressure = -168.84 kB
Total+kin. -170.426 -161.572 -174.531 -2.356 -1.178 11.909
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12565 1.33470 16.78656 0.160449 -0.572325 0.011796
4.13345 1.63254 6.54985 -1.999305 -0.798022 -1.286711
1.37498 3.74485 1.97372 -1.134297 -0.289899 -0.657737
4.15668 4.05843 4.13336 0.986220 0.468315 1.304548
1.77536 1.76852 8.62162 -0.050985 0.925747 0.076948
4.08512 1.03075 14.66427 -0.904705 -0.742991 -1.322411
2.40415 4.12593 10.64583 0.832508 1.033027 -1.714372
4.57264 3.98573 13.02863 0.327841 -0.042806 -0.384419
1.39751 5.47879 16.39073 -1.169807 1.048424 0.625249
4.99798 5.44286 6.84011 -2.586133 1.605399 -1.115625
0.97779 10.59998 2.66115 -0.633593 -0.119747 2.310001
3.99643 10.73558 3.83897 -1.199916 0.997572 -1.829161
2.63348 6.35165 8.69417 0.750187 -2.497358 -0.123157
3.99989 6.59900 15.27437 -0.781325 0.248460 0.463874
1.39407 9.61627 12.04160 1.250852 -0.623167 1.775658
4.21384 9.19051 13.34273 -0.242938 0.347119 -0.740527
1.24001 13.26263 0.27235 -0.181624 1.189669 -0.999046
4.01239 13.25772 5.88030 -1.402382 -0.486207 -0.188594
1.52338 15.85432 2.12323 -0.282871 0.213543 -0.077638
4.09625 16.17192 4.29989 -0.282615 0.078689 -0.404140
1.49037 12.63321 7.77087 -0.654747 -0.239692 -3.158164
3.63607 12.44946 15.00141 -1.623415 -0.897520 -1.455049
1.20729 16.34065 10.87258 -2.828584 2.533996 2.530506
3.82963 15.30052 12.83629 -0.627598 -0.144001 0.234831
6.87339 1.21338 16.74839 0.909396 -0.869613 0.173862
8.16596 2.78303 6.40269 1.797275 -4.788164 -1.330671
7.01206 3.80956 2.00165 -0.561743 0.280038 -0.965886
10.05448 4.15641 4.24540 0.616500 -0.107630 -0.368795
6.64511 1.48610 8.77793 0.911001 -1.029534 1.173506
9.64020 1.56296 14.56416 0.060774 0.082570 -0.359333
7.18922 3.98569 11.03531 0.113471 -0.652689 0.459968
9.98107 4.17258 12.52774 0.278194 0.358166 0.201792
6.73082 6.66307 0.02278 0.717108 -0.270534 0.608934
9.77623 6.67822 6.79512 1.645834 2.689008 -0.160268
6.05628 9.64840 1.45909 -2.114409 -1.501755 0.312395
10.02050 9.58400 5.21277 1.070443 -0.461409 0.479915
7.09499 6.38648 8.93256 -1.790859 1.427891 1.218619
8.98510 7.02964 14.35895 2.063488 -0.074484 0.736351
6.78165 9.00632 11.19193 2.091230 0.145560 0.651506
9.74248 9.99714 12.45129 0.106389 -0.279603 -0.534423
8.04909 13.04853 15.67190 2.410541 1.049134 -0.848976
10.01591 12.21746 6.77247 0.407547 -0.244144 2.700843
6.37631 16.55782 2.34516 -1.489586 0.402735 -1.323165
7.28204 1.58763 4.11763 -1.925953 -0.135960 0.010513
7.09318 13.60840 7.76666 0.351928 -1.783929 1.802875
10.46735 13.17494 13.93518 0.082679 -0.240590 0.301561
6.58118 15.69788 10.38864 0.742545 -0.905986 -0.432627
9.59163 15.91770 12.30845 0.453378 -0.339367 0.021064
12.48508 1.94939 16.77935 0.850281 0.999119 -1.361922
16.02788 1.43647 6.61516 0.285839 -0.106930 0.305661
12.96995 4.36820 2.16964 -0.661572 -0.460590 -1.610264
15.86319 3.83919 4.27521 1.276298 -0.266259 0.297443
13.44072 1.46986 8.94799 1.341939 0.176133 2.344386
15.24552 1.38108 14.75750 -0.714080 -0.502283 0.058910
12.79645 4.42747 10.67368 -0.675791 0.410352 -0.288907
14.98488 4.45598 13.25838 -2.310861 0.691249 0.252972
13.59423 7.26341 1.11746 0.624744 -0.893968 1.182673
15.95867 6.65349 5.90966 4.172810 0.586679 0.213832
12.95733 8.58212 4.06314 0.029642 3.993770 -2.365641
15.87856 9.79920 4.92957 0.545665 -0.298971 -0.991400
12.46417 7.05826 8.59676 -3.925176 2.331243 2.486445
15.51303 6.68373 15.65028 -0.401392 -0.342820 0.224086
12.18794 9.87644 10.26835 -2.316530 0.293680 -2.878903
16.31746 9.70819 14.26841 2.160834 -1.299425 2.268770
13.01013 13.74125 15.98971 1.268251 0.153752 -1.177663
15.55982 12.86812 6.47549 0.217181 0.663154 -0.026215
14.10379 14.92407 1.83929 0.194842 0.863692 -0.583766
16.05395 15.63939 4.31961 0.018895 -0.278361 -1.129321
12.71003 12.95905 8.67622 -0.641421 0.019725 0.357640
15.95814 12.85723 15.13106 0.288319 -0.370058 0.271638
12.74457 15.72298 10.85363 0.363571 0.547892 0.267102
15.55687 15.38962 12.82248 0.334370 -0.034464 -1.043663
0.33861 16.97311 1.02775 3.883255 0.416153 -0.171510
3.19903 3.00430 5.51356 3.758772 -1.151264 -0.584626
2.25559 2.50745 0.79306 -4.014273 -0.420172 0.837019
4.97300 5.57083 4.98721 -1.485812 -2.638866 1.891297
5.55717 2.98970 3.19856 -1.191317 6.906324 -0.463298
2.81874 0.57906 7.54305 0.221314 4.138567 0.317919
0.40431 2.59159 7.48094 0.056117 -3.862377 0.537362
0.91585 1.09894 10.22010 2.073239 -2.438620 -2.751565
3.98595 2.09312 12.98137 1.299975 1.950571 3.141772
3.04066 3.05349 9.23859 -3.826886 -0.944416 1.370712
4.06692 4.69709 14.77767 3.018078 3.302190 -3.314837
6.49007 4.10812 12.84218 -2.850980 -0.741069 -3.222433
3.80192 4.98143 11.63061 -0.718717 -3.938676 1.389963
2.19188 0.49611 15.28501 1.365889 2.501526 1.925561
16.54633 2.37100 15.98761 0.186043 -4.002657 -0.811947
0.42666 4.96789 0.90975 3.847742 -1.196413 -0.672866
4.81694 12.47429 4.30819 -2.997717 -1.133686 2.262422
4.24531 10.17720 1.99394 3.658674 0.759936 2.686455
2.09324 10.81500 4.20463 1.894581 -0.919639 -3.785607
3.25036 5.11267 7.45213 2.545692 3.261133 0.837191
1.46620 5.48751 9.85857 3.706046 -1.081065 -0.724159
3.10466 7.78211 14.06506 4.666911 0.012381 1.176979
4.72251 10.71689 14.65848 -3.503230 -0.002613 -2.336197
5.83335 8.27415 12.69016 -3.145003 4.556824 -1.833695
3.28424 9.89037 11.90834 -1.503773 -2.153470 3.583959
2.90897 6.54671 16.79460 -0.177096 -1.628752 -3.758083
0.31385 6.41627 15.17065 -1.788288 -0.519812 4.474641
3.34257 15.06164 5.60800 3.086123 -1.117996 -2.338561
2.45086 14.64382 0.89964 -3.945124 -0.146244 1.273577
5.13487 0.54478 5.29160 -4.355422 -0.967553 1.293015
5.28129 15.28389 3.14814 -0.474862 3.795223 1.079450
2.75624 0.00841 3.14848 0.340284 -3.824950 0.318089
2.35913 12.28482 6.13513 2.022892 2.968822 2.705539
16.83914 13.64307 7.62815 1.002493 -3.292090 -1.876572
3.09625 13.45351 13.37640 2.171696 1.445623 1.644612
4.92237 16.28673 14.17195 -3.783113 1.280190 -1.772498
4.86386 14.87313 11.14740 0.952434 2.193915 1.755170
2.21412 16.42092 12.53556 1.382013 -2.306295 -2.486894
2.05895 11.95450 16.04395 2.188118 3.619596 0.399813
16.70899 14.03487 16.42614 1.578075 -3.899619 -1.234363
6.17347 16.63706 0.51768 1.151459 3.130361 1.992463
9.55950 2.59831 5.27003 -0.699736 2.906106 4.033423
7.90149 2.31511 1.08839 -5.050704 0.417464 -4.116227
10.90705 5.49812 5.57415 -3.879292 -1.026927 0.439708
11.54356 3.33509 3.09546 0.794161 3.578033 0.245594
8.43494 4.95493 3.12578 0.276470 0.098807 0.310195
8.18515 1.43978 7.69945 -3.176227 2.396774 0.023236
5.29624 2.53562 7.91169 -1.801614 -9.856997 2.764015
5.98725 16.77516 8.90770 2.358850 1.242386 2.557616
8.83051 2.87208 13.43170 4.042631 -0.040035 0.441913
7.17821 2.09489 10.55964 -1.184494 2.842845 -2.624077
10.41271 5.75154 13.71879 -2.959894 -0.773051 -1.092672
11.67369 3.32096 11.87474 -1.224742 3.758482 -0.885268
8.97240 4.70305 11.01689 -2.113805 -2.563618 2.887478
8.15913 0.52597 15.38305 0.560758 3.887593 0.856144
6.13839 4.84011 0.50727 2.487900 2.216065 1.328568
8.95321 7.96112 5.66975 3.796164 0.308497 1.418563
6.46315 7.75989 1.65014 -0.232420 1.167329 -3.363636
10.80082 10.47416 6.66755 -2.631669 1.628067 -2.102319
11.26576 9.37658 3.68584 1.123369 -1.094183 3.902572
8.47359 5.59269 7.82423 1.186874 12.830325 6.574911
5.79145 7.00186 7.72270 1.652577 -3.546233 0.095256
6.13893 5.00016 9.87462 4.281422 -0.039326 1.167963
9.69354 8.94691 14.21301 -0.933149 -1.396162 -2.571782
7.89282 7.70119 10.21534 -3.524009 -0.238152 -0.707627
10.89379 11.70116 12.64895 -2.818344 -0.283780 2.317583
10.59745 9.01150 11.05103 0.980035 3.890754 1.724274
7.91799 10.45911 11.85566 1.491496 -3.935491 -0.069817
8.63137 6.65356 16.33470 -2.960843 0.841493 -1.847429
5.69530 7.35509 15.60502 -2.104441 -3.049398 2.271525
6.71851 2.66776 5.43076 4.137105 -2.662671 -1.857309
5.96363 1.14159 3.00402 2.932365 -5.921496 -0.628243
8.22251 12.01676 7.51481 1.085435 3.287041 -0.718798
5.12347 13.11556 7.61045 1.601567 0.570671 -2.602428
9.08771 14.33901 13.26488 4.285034 1.356497 -1.162097
7.57097 14.23155 9.61902 -3.140127 1.705997 -1.733940
10.64388 0.24164 13.45767 -4.034362 0.167988 0.021276
10.75757 15.36909 10.80472 1.571959 1.736824 3.038860
7.79898 16.72852 11.66650 0.767239 -3.525916 -1.278639
9.76461 12.43656 15.46246 -1.958437 2.087696 -2.974891
14.92282 2.59052 5.48725 3.767435 0.322540 -0.249206
13.57289 3.43348 0.49312 -3.123516 -0.762391 1.858421
16.95100 5.10590 5.28745 -3.633772 0.010540 -0.967077
0.11619 2.79222 3.14753 -0.231043 3.907492 -0.096625
14.55226 4.95087 3.27566 -0.694986 -3.973618 -0.981683
14.96953 0.53944 8.06225 -0.786280 3.741722 -1.400457
13.04141 0.65884 10.66001 0.519444 -2.357751 -2.957214
14.62466 2.52560 13.27807 2.039235 1.675644 2.888977
13.76844 3.39097 9.22921 -2.111626 -1.825690 2.396676
14.33455 5.37054 14.81050 3.245703 0.851955 -1.193555
14.17430 5.35369 11.70560 -1.152437 -4.248668 1.369956
13.59020 0.75086 15.68642 1.482070 3.849430 0.021715
10.82843 2.62326 15.86623 0.701730 -3.193717 -1.189965
12.24312 6.00531 1.66743 4.161494 -0.911841 0.469062
16.88047 8.33733 5.74019 -3.979834 0.373489 -1.701200
14.01815 8.52922 2.48545 -3.173232 -2.565217 0.567159
16.57809 11.57962 5.45160 -3.671043 -1.030456 1.464786
16.25451 9.74327 3.09739 2.547148 1.855245 3.249646
13.96110 9.60044 5.33399 1.522598 -1.403593 -3.213066
10.72924 7.61379 8.16403 -0.454542 -3.515420 -3.664431
11.62636 5.76883 9.82049 3.119677 -2.643145 0.005581
15.03024 8.54239 15.24407 4.060583 -1.140087 -1.510473
12.60495 9.01911 8.58959 -0.824028 0.832262 3.139382
16.92026 11.20071 15.34058 -3.797506 0.310200 -2.412894
0.84668 8.80309 13.65175 -2.195371 3.257040 -1.330982
15.20377 6.41826 0.51293 -2.656991 2.487629 -2.186360
14.84110 14.33751 5.32063 3.534492 -0.554255 0.597755
13.96421 15.19888 16.93233 -1.453790 -2.687934 1.205439
16.95315 0.05695 5.49099 -3.493047 0.021580 0.085627
0.48548 14.74861 3.40922 -0.402034 4.055576 -0.517999
15.00360 16.34952 2.83598 0.291361 -3.408932 1.022114
14.04072 11.94043 7.52541 0.558746 3.629929 0.105200
11.17294 13.54524 7.61862 0.704608 -3.936013 0.279423
11.96141 11.85898 10.15479 2.097406 -1.226539 -3.118670
16.20272 13.58460 13.33370 -1.797422 2.186096 2.797536
13.62626 14.61499 9.41904 -3.517497 -1.053970 1.211172
16.26491 16.78875 14.07891 -3.372245 0.446189 -0.959315
16.34678 15.65574 11.05689 1.863548 0.644693 3.615055
13.54094 15.32713 12.63336 2.464656 0.905669 -3.183944
14.17092 12.39340 15.48324 1.831286 3.630271 -0.041292
12.02700 14.28267 14.40098 -1.294206 -3.078580 1.967820
2.78495 4.86390 2.92423 -0.331262 -2.499183 0.226195
0.66059 12.33047 1.86324 0.582615 0.411604 -0.393473
5.25715 2.11314 15.98007 0.085224 -2.191511 -0.029575
6.02138 3.97094 7.16611 -3.499765 4.554345 -0.200377
0.61777 11.31282 11.92865 4.495473 0.209885 -1.174339
4.66819 13.55868 16.05722 0.171730 0.248206 0.373266
2.13387 15.34653 9.62475 -1.105809 5.012358 1.191334
8.75235 10.78877 4.58383 0.960063 -3.888655 0.395782
8.65648 2.40826 3.14083 -0.485947 -3.055867 -0.176510
7.56387 14.92710 6.49795 1.484229 -2.183864 0.270052
11.91567 0.96199 1.27344 1.773537 -0.184254 -0.535489
12.54287 6.83037 4.65479 -7.122759 4.450470 -2.347860
13.56411 7.36549 10.09980 0.136357 -1.382991 -0.614803
13.63624 9.58006 11.42842 -3.933696 1.511621 0.917923
2.01807 3.93315 15.48737 -0.815284 1.330631 0.308888
0.80408 8.56663 10.61147 0.938648 -0.386899 0.939991
8.30866 4.36416 7.21998 3.379167 -1.832732 -0.788136
6.30923 10.13036 16.65558 -2.895950 -3.015754 -1.200854
8.18202 16.18548 2.73005 -0.222895 -1.366010 -3.430380
7.96793 16.99083 4.91441 -1.427123 2.325248 1.496651
4.06291 7.05163 9.70268 -2.139308 0.059119 -0.279145
1.31313 3.17106 11.79642 2.198505 -1.290893 -0.395731
7.41623 6.79799 13.35132 1.867728 0.951875 1.391241
4.87287 9.23937 5.07629 -1.655492 -0.099236 1.158718
2.03448 9.36742 1.27979 -1.717963 -1.498158 0.383706
15.50599 6.30971 7.96912 0.101602 -0.333394 0.622364
1.59220 7.89354 7.66938 -0.856511 -1.221935 -0.287932
1.01640 10.76746 8.69364 -0.248871 0.800353 -0.522542
2.85064 13.68527 9.02878 3.083294 -6.413704 -2.710587
7.43335 10.75560 2.64623 -1.810124 -1.003870 -2.679949
7.04576 11.97227 0.18883 2.209821 4.728560 1.789660
9.76997 12.84163 4.73773 4.277639 5.769770 0.754337
8.09379 15.13046 16.16792 1.359704 -0.965103 0.551269
15.14017 13.10800 2.18283 0.924830 0.782611 -1.241365
5.32494 9.80708 9.85363 -0.153117 1.039332 0.539450
7.01437 12.78910 13.82230 -0.747372 -2.247289 -0.217464
12.11640 14.73281 2.60580 -0.543344 2.217100 0.749497
11.72561 1.30966 7.69509 0.711967 0.125012 -1.234277
0.09929 4.74978 13.16012 -3.002202 1.544970 1.574055
14.18511 6.67582 4.84449 11.849928 -0.949425 1.327523
15.30541 10.50512 12.58314 -0.467208 0.920611 4.812898
12.78705 8.35343 16.47457 0.927930 0.660648 0.013548
11.62792 12.90075 0.35405 0.235850 0.056564 0.495157
3.25568 5.45055 2.14838 0.622780 0.100361 -0.616433
1.72189 12.44946 2.10214 1.379362 -0.672242 -0.287583
4.61912 2.39774 16.84898 0.167804 -0.236160 -0.316369
2.21468 5.58305 3.49561 -0.452096 0.228018 0.692786
0.30342 11.63379 1.09942 0.334462 -0.978906 -1.119907
5.56677 3.01254 15.45776 0.150310 0.297228 -0.213490
6.09093 8.98403 4.64555 0.767259 0.236554 -0.746766
2.25655 10.11660 0.18919 -0.253392 0.755189 -0.019716
15.02518 7.48906 8.52575 0.679734 -0.303467 -1.067522
2.44719 8.87922 7.41042 0.871119 -0.098169 0.061080
2.05203 10.48726 9.56915 -0.120521 1.010484 -0.829691
3.99868 12.94411 9.11675 0.466880 -1.290261 -0.688329
6.92064 12.02088 2.86809 -0.293862 -0.717683 -0.016160
7.28088 12.56363 1.33227 1.144237 2.595689 0.564777
8.51454 13.23150 4.53323 -0.368309 -0.021231 0.335504
6.97399 15.67295 15.68133 -0.348213 -0.734084 -0.414365
14.44804 12.31276 2.94308 -1.438540 -0.304090 0.873710
5.89157 10.04317 8.65087 0.803722 -0.160763 0.171797
6.85148 13.91814 13.14912 0.286259 0.890812 0.303398
11.95385 13.48885 3.04405 0.625740 -0.486274 -0.016533
10.65232 1.01010 8.42785 0.009691 -0.125494 0.891117
0.30985 5.85165 12.42797 -0.534775 0.353604 -0.203809
13.57421 5.50512 5.14822 3.403097 -1.742557 1.665808
16.01085 10.26348 11.52250 0.837365 -0.722692 -0.428371
11.50798 8.08073 16.35274 -1.137577 -0.736463 0.562075
11.75431 11.56615 0.26303 0.359290 -0.265557 -0.731983
6.94647 4.05872 6.70460 -1.360636 0.491177 -0.788679
6.02441 3.82241 8.24664 0.912776 2.028767 0.540198
5.55214 3.13243 6.62636 -0.105188 2.057043 -2.015279
0.01770 11.48088 12.73927 -0.822231 1.124645 1.837380
1.40344 12.07318 11.96363 0.441226 0.224369 -0.138660
0.07106 11.43818 11.02439 -0.329386 0.414315 -0.925030
5.74343 13.52106 15.75004 -1.226950 0.298019 0.069073
4.29031 14.60711 16.04875 0.043427 -0.515120 -0.190317
4.61254 13.19971 0.10011 -0.073167 0.100339 -0.149245
1.46800 14.60970 9.19327 -2.277905 1.166835 0.488229
2.52529 16.02815 8.84293 -0.123279 0.019532 0.193377
2.98712 14.93101 10.18782 -0.172124 1.712046 1.497509
7.85294 10.27898 4.29925 -0.314505 -1.240439 1.077281
8.47275 11.45241 5.33042 -1.297254 -0.002192 1.662448
9.16900 11.39204 3.75598 -0.412231 -1.703546 -0.052472
9.56832 2.37918 3.75443 -0.093011 -0.906236 -0.947159
8.82147 1.83331 2.21222 0.657682 0.242188 0.768404
8.45230 3.46997 3.01885 0.532715 -0.000576 -0.219215
6.92876 15.50043 7.13336 -1.461916 0.637031 1.429389
7.35022 14.05349 5.85023 -0.441783 -0.389068 0.202919
6.95215 15.45618 5.73416 -0.103135 0.111192 -0.160058
12.63159 1.12963 2.11747 -0.476462 -0.091772 -0.497040
10.94475 1.31455 1.50602 -1.172982 0.366624 0.481161
11.90033 16.89652 1.01890 -0.115098 -0.069689 -0.099699
13.00967 6.06312 3.95528 -3.390392 0.194452 -1.484557
12.86861 6.77617 5.72997 -3.051917 0.548171 0.867098
11.44737 6.68693 4.68597 -0.734766 -0.499440 0.069570
14.07743 8.26935 9.96273 1.004173 0.695950 -0.675817
12.90986 7.42741 10.97077 -0.394115 -0.391330 -0.404771
14.23540 6.55273 10.22059 0.809488 -0.858333 0.325428
13.39137 10.09814 12.41154 -0.853890 -0.593352 -1.541377
13.82471 8.57384 11.63856 0.248828 -0.912470 0.975232
14.49800 9.99555 10.98972 -0.031786 0.419712 -1.789415
2.24164 4.22193 14.45734 -0.431416 -0.298852 0.317753
2.88690 3.59267 16.02110 0.280608 -0.143100 0.061019
1.26127 3.17931 15.50704 -0.977726 -0.283098 -0.176086
1.36940 7.62705 10.52400 -0.402011 -0.071388 0.393488
16.73622 8.35018 10.68209 -0.183444 -0.128794 0.031948
1.01934 9.06513 9.65977 -0.425311 -0.588764 0.468677
7.84904 5.12218 6.46510 0.099193 -1.830052 -2.511647
7.69166 4.21743 8.15348 0.230683 -2.206287 0.406794
9.47398 4.52642 7.37698 0.657357 -2.792575 -1.360070
5.63232 11.02761 16.39104 0.349482 -2.464870 -0.272013
7.35619 10.33260 16.42997 0.127802 -1.553562 -0.590069
5.94890 9.29492 16.06628 -0.196846 -0.570006 -0.480140
8.73012 15.97503 1.80597 -0.114058 -0.275569 -0.418257
8.68293 0.00513 3.19545 0.334153 0.123377 -0.680816
8.22943 15.31340 3.36589 0.467547 -0.507203 -0.140232
9.01559 16.91473 4.71785 0.765356 -0.329006 0.536680
7.40438 16.14859 4.49863 0.154920 0.580122 0.660600
7.81056 0.05693 5.97377 0.064531 0.234149 0.639216
4.82731 6.32287 9.82112 0.263588 -0.630836 0.442483
4.45605 7.88109 9.12052 -0.304929 -0.019081 0.233290
3.66856 7.34168 10.68565 0.139285 0.207905 -0.070060
1.42428 2.08877 11.67604 0.335300 0.182769 -0.233177
1.63349 3.34894 12.84379 0.051914 -0.268859 -0.777227
0.28779 3.45235 11.61531 0.003719 -0.528517 -0.553355
6.56838 6.90178 14.05266 0.660160 0.053422 -0.662631
7.46567 7.51336 12.51031 0.633288 -0.596068 0.735837
7.42173 5.85766 12.89971 0.134345 -1.727310 -0.446517
-----------------------------------------------------------------------------------
total drift: 0.040590 0.039748 -0.049919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.2094814905 eV
energy without entropy= -1806.1727690947 energy(sigma->0) = -1806.19724403
d Force = 0.6987648E-01[ 0.698E-01, 0.699E-01] d Energy = 0.6983010E-01 0.464E-04
d Force =-0.1148484E-01[-0.117E-01,-0.113E-01] d Ewald =-0.1148445E-01-0.392E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.58E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 217 -------------------------------------------
--------------------------------------------
Iteration 217( 1) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 217( 2) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 217( 3) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 217( 4) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 217( 5) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 217( 6) number of electron 1312.0000234 magnetization
--------------------------------------------
Iteration 217( 7) number of electron 1312.0000234 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -536.4337543 -510.5137958 -547.3764611 -5.3971208 -4.9955183 35.9317906
in kB -174.9362915 -166.4835397 -178.5048152 -1.7600538 -1.6290873 11.7177082
external PRESSURE = -173.3082154 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.45 kB
total pressure = -168.86 kB
Total+kin. -170.435 -161.583 -174.551 -2.362 -1.183 11.901
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12566 1.33463 16.78658 0.159847 -0.572327 0.012248
4.13340 1.63253 6.54985 -1.996440 -0.796400 -1.284781
1.37494 3.74482 1.97372 -1.133482 -0.289920 -0.657138
4.15666 4.05844 4.13333 0.987888 0.467933 1.304877
1.77535 1.76853 8.62167 -0.051629 0.925733 0.076664
4.08507 1.03074 14.66428 -0.904250 -0.742727 -1.322201
2.40416 4.12589 10.64582 0.834019 1.035420 -1.716279
4.57258 3.98574 13.02857 0.328370 -0.042246 -0.383989
1.39752 5.47879 16.39077 -1.169007 1.047735 0.624293
4.99800 5.44284 6.84007 -2.587826 1.608453 -1.115876
0.97777 10.60000 2.66115 -0.633890 -0.116659 2.309518
3.99645 10.73560 3.83897 -1.202583 0.996991 -1.829768
2.63351 6.35169 8.69418 0.749995 -2.498717 -0.122930
3.99990 6.59903 15.27436 -0.781591 0.247415 0.463164
1.39402 9.61624 12.04157 1.252082 -0.622665 1.776370
4.21385 9.19047 13.34276 -0.242882 0.347666 -0.741669
1.23998 13.26262 0.27233 -0.183264 1.188379 -0.995802
4.01242 13.25770 5.88027 -1.402923 -0.486600 -0.188930
1.52335 15.85432 2.12321 -0.282940 0.210559 -0.077389
4.09617 16.17190 4.29988 -0.282939 0.079059 -0.405053
1.49039 12.63321 7.77082 -0.654652 -0.238800 -3.156678
3.63611 12.44948 15.00140 -1.625855 -0.899173 -1.454590
1.20731 16.34065 10.87259 -2.829322 2.535090 2.529769
3.82957 15.30057 12.83632 -0.627409 -0.144965 0.234832
6.87334 1.21339 16.74841 0.910430 -0.869679 0.173804
8.16597 2.78299 6.40264 1.798163 -4.786800 -1.328236
7.01206 3.80953 2.00162 -0.560384 0.279546 -0.964977
10.05445 4.15641 4.24538 0.617330 -0.107371 -0.367855
6.64506 1.48608 8.77798 0.910218 -1.026732 1.171144
9.64017 1.56300 14.56415 0.060722 0.082424 -0.358787
7.18921 3.98570 11.03533 0.113389 -0.652996 0.459915
9.98111 4.17258 12.52773 0.277859 0.358486 0.201925
6.73082 6.66307 0.02279 0.716767 -0.270740 0.609044
9.77623 6.67827 6.79512 1.642979 2.685365 -0.159345
6.05626 9.64838 1.45912 -2.114330 -1.500673 0.311462
10.02048 9.58400 5.21283 1.071754 -0.461965 0.479418
7.09499 6.38650 8.93263 -1.789688 1.425907 1.216095
8.98505 7.02963 14.35898 2.063917 -0.074961 0.736294
6.78166 9.00631 11.19192 2.089797 0.145965 0.652228
9.74251 9.99710 12.45123 0.105812 -0.279165 -0.534083
8.04910 13.04852 15.67195 2.410675 1.049899 -0.849781
10.01591 12.21748 6.77257 0.406916 -0.244134 2.698050
6.37629 16.55782 2.34516 -1.488202 0.402775 -1.323149
7.28205 1.58765 4.11764 -1.925226 -0.137982 0.009873
7.09316 13.60833 7.76668 0.351718 -1.783062 1.802089
10.46738 13.17498 13.93513 0.083375 -0.240318 0.302970
6.58121 15.69792 10.38863 0.742715 -0.906079 -0.431566
9.59160 15.91767 12.30847 0.453954 -0.339439 0.021574
12.48508 1.94939 16.77931 0.850306 0.998219 -1.361295
16.02792 1.43645 6.61513 0.286102 -0.108359 0.305204
12.96992 4.36818 2.16961 -0.661830 -0.461188 -1.609815
15.86319 3.83918 4.27523 1.276255 -0.266278 0.298225
13.44074 1.46984 8.94797 1.341445 0.176132 2.343522
15.24552 1.38108 14.75746 -0.714685 -0.501989 0.059088
12.79645 4.42751 10.67367 -0.676198 0.409667 -0.289607
14.98485 4.45596 13.25839 -2.313075 0.690167 0.253113
13.59429 7.26343 1.11749 0.624365 -0.893333 1.182743
15.95872 6.65354 5.90969 4.170441 0.586070 0.210992
12.95735 8.58217 4.06320 0.030661 3.988897 -2.364250
15.87861 9.79916 4.92958 0.545191 -0.297926 -0.994030
12.46409 7.05831 8.59675 -3.924228 2.330917 2.487538
15.51304 6.68374 15.65025 -0.402019 -0.342082 0.224705
12.18793 9.87646 10.26832 -2.316785 0.292661 -2.878820
16.31751 9.70818 14.26839 2.160680 -1.298289 2.269577
13.01014 13.74124 15.98968 1.269465 0.154754 -1.175016
15.55983 12.86809 6.47548 0.217338 0.664652 -0.028117
14.10382 14.92406 1.83926 0.194167 0.861470 -0.582680
16.05397 15.63937 4.31965 0.017266 -0.279172 -1.132201
12.70999 12.95906 8.67626 -0.639940 0.019532 0.356766
15.95811 12.85722 15.13104 0.288718 -0.369285 0.274673
12.74459 15.72297 10.85363 0.363433 0.548447 0.267601
15.55687 15.38963 12.82249 0.334554 -0.034803 -1.043441
0.33863 16.97312 1.02778 3.883019 0.416694 -0.172348
3.19910 3.00434 5.51359 3.758403 -1.151750 -0.584568
2.25550 2.50744 0.79301 -4.014060 -0.420447 0.837034
4.97299 5.57073 4.98724 -1.486074 -2.638344 1.889898
5.55709 2.98979 3.19860 -1.191411 6.903880 -0.462586
2.81875 0.57910 7.54304 0.221763 4.138718 0.317514
0.40432 2.59150 7.48101 0.056430 -3.861713 0.537248
0.91583 1.09889 10.22007 2.073557 -2.437711 -2.750894
3.98596 2.09313 12.98141 1.299732 1.950521 3.141789
3.04062 3.05346 9.23862 -3.826644 -0.944453 1.370301
4.06694 4.69721 14.77765 3.017452 3.301785 -3.314513
6.49000 4.10811 12.84214 -2.850803 -0.741086 -3.222463
3.80187 4.98142 11.63066 -0.718265 -3.939043 1.389774
2.19191 0.49610 15.28499 1.366200 2.501433 1.925696
16.54641 2.37097 15.98756 0.185977 -4.003195 -0.811629
0.42672 4.96789 0.90976 3.847431 -1.196618 -0.672328
4.81691 12.47433 4.30826 -2.997153 -1.133063 2.262844
4.24529 10.17725 1.99401 3.658842 0.759609 2.686109
2.09327 10.81500 4.20457 1.895644 -0.919704 -3.783871
3.25036 5.11273 7.45212 2.545987 3.260848 0.836977
1.46624 5.48751 9.85859 3.706261 -1.081454 -0.724418
3.10473 7.78214 14.06505 4.667022 0.012477 1.177202
4.72251 10.71695 14.65851 -3.503122 -0.002406 -2.336318
5.83328 8.27427 12.69007 -3.142609 4.554604 -1.832569
3.28423 9.89037 11.90836 -1.503990 -2.153825 3.583837
2.90896 6.54665 16.79451 -0.176978 -1.628263 -3.757404
0.31386 6.41626 15.17076 -1.788551 -0.520135 4.472451
3.34264 15.06169 5.60798 3.085882 -1.117937 -2.338693
2.45086 14.64374 0.89965 -3.944303 -0.144191 1.273565
5.13480 0.54485 5.29160 -4.355433 -0.967296 1.293233
5.28130 15.28395 3.14810 -0.474882 3.795032 1.079552
2.75627 0.00832 3.14840 0.340630 -3.824259 0.319016
2.35911 12.28485 6.13517 2.023196 2.968403 2.704449
16.83912 13.64300 7.62814 1.002367 -3.291739 -1.876658
3.09625 13.45355 13.37641 2.171655 1.446725 1.643698
4.92236 16.28681 14.17189 -3.783860 1.280002 -1.772420
4.86389 14.87314 11.14747 0.952242 2.194178 1.754794
2.21412 16.42088 12.53549 1.382439 -2.306135 -2.486138
2.05898 11.95451 16.04398 2.188672 3.618899 0.399110
16.70905 14.03481 16.42613 1.576711 -3.898839 -1.234886
6.17350 16.63714 0.51765 1.151310 3.130189 1.992601
9.55945 2.59833 5.27014 -0.699564 2.905786 4.030278
7.90144 2.31514 1.08829 -5.050450 0.417615 -4.114847
10.90701 5.49811 5.57409 -3.880332 -1.028087 0.441444
11.54355 3.33512 3.09545 0.794302 3.577920 0.245221
8.43496 4.95493 3.12581 0.276712 0.097236 0.310346
8.18515 1.43984 7.69953 -3.176281 2.396322 0.022686
5.29624 2.53548 7.91173 -1.797263 -9.851936 2.759611
5.98730 16.77529 8.90769 2.358575 1.240860 2.558362
8.83052 2.87211 13.43174 4.042775 -0.040254 0.441832
7.17818 2.09492 10.55963 -1.184876 2.842615 -2.624407
10.41269 5.75155 13.71879 -2.959585 -0.773325 -1.092774
11.67371 3.32100 11.87473 -1.224993 3.758517 -0.885213
8.97238 4.70299 11.01688 -2.113790 -2.563356 2.887728
8.15917 0.52603 15.38305 0.560707 3.887469 0.856017
6.13842 4.84011 0.50729 2.487864 2.216315 1.328401
8.95318 7.96108 5.66977 3.796562 0.308689 1.418841
6.46316 7.75992 1.65012 -0.232300 1.166514 -3.363210
10.80079 10.47419 6.66748 -2.631312 1.627593 -2.101259
11.26575 9.37657 3.68580 1.122793 -1.093839 3.903232
8.47351 5.59282 7.82432 1.180792 12.805057 6.562499
5.79145 7.00179 7.72272 1.653124 -3.545560 0.095826
6.13890 5.00017 9.87467 4.282125 -0.038875 1.167516
9.69353 8.94687 14.21304 -0.933211 -1.396269 -2.571815
7.89280 7.70121 10.21536 -3.523836 -0.238742 -0.708041
10.89381 11.70116 12.64897 -2.818485 -0.283760 2.317226
10.59743 9.01154 11.05101 0.979925 3.890673 1.724274
7.91798 10.45904 11.85560 1.491807 -3.935519 -0.069755
8.63139 6.65354 16.33464 -2.960790 0.841663 -1.847147
5.69529 7.35503 15.60500 -2.104319 -3.049424 2.271926
6.71860 2.66775 5.43077 4.135925 -2.662955 -1.858216
5.96371 1.14145 3.00395 2.931348 -5.916773 -0.626977
8.22257 12.01670 7.51476 1.085509 3.286984 -0.717973
5.12346 13.11557 7.61042 1.602375 0.570357 -2.602325
9.08774 14.33911 13.26487 4.284488 1.356450 -1.162509
7.57095 14.23153 9.61910 -3.140171 1.706336 -1.734146
10.64385 0.24166 13.45763 -4.034637 0.167796 0.021239
10.75759 15.36905 10.80484 1.571808 1.736927 3.038166
7.79896 16.72846 11.66649 0.766932 -3.525731 -1.279097
9.76454 12.43662 15.46238 -1.957474 2.087346 -2.974131
14.92291 2.59049 5.48724 3.766896 0.323166 -0.249452
13.57285 3.43342 0.49309 -3.123330 -0.761512 1.858638
16.95097 5.10586 5.28747 -3.633079 0.009506 -0.967298
0.11628 2.79220 3.14760 -0.231262 3.907696 -0.097353
14.55225 4.95075 3.27563 -0.694714 -3.973494 -0.980971
14.96952 0.53942 8.06218 -0.786153 3.741727 -1.400051
13.04140 0.65879 10.65996 0.519424 -2.358044 -2.956832
14.62470 2.52563 13.27819 2.039003 1.675152 2.888603
13.76836 3.39099 9.22915 -2.110984 -1.825586 2.396832
14.33463 5.37054 14.81053 3.245424 0.852000 -1.193982
14.17432 5.35369 11.70559 -1.152807 -4.249060 1.370247
13.59013 0.75098 15.68642 1.482941 3.848600 0.021492
10.82846 2.62322 15.86628 0.701419 -3.193426 -1.190334
12.24313 6.00533 1.66748 4.161319 -0.912246 0.468749
16.88041 8.33728 5.74018 -3.979510 0.373397 -1.700748
14.01808 8.52929 2.48548 -3.172355 -2.565752 0.566628
16.57801 11.57968 5.45160 -3.670477 -1.030818 1.465366
16.25449 9.74330 3.09746 2.546134 1.854246 3.250472
13.96114 9.60037 5.33399 1.522004 -1.403285 -3.212633
10.72920 7.61375 8.16402 -0.454085 -3.515272 -3.664558
11.62640 5.76876 9.82049 3.119601 -2.642604 0.005606
15.03033 8.54240 15.24406 4.060288 -1.140660 -1.510416
12.60495 9.01912 8.58960 -0.824101 0.831827 3.139735
16.92020 11.20073 15.34058 -3.796523 0.309399 -2.413177
0.84669 8.80310 13.65172 -2.195329 3.256817 -1.330930
15.20369 6.41828 0.51286 -2.656440 2.487484 -2.185510
14.84114 14.33747 5.32063 3.533720 -0.554627 0.598172
13.96418 15.19883 16.93245 -1.453464 -2.687660 1.203287
16.95311 0.05696 5.49099 -3.492244 0.022307 0.086458
0.48547 14.74871 3.40926 -0.401588 4.053832 -0.518822
15.00363 16.34942 2.83596 0.291372 -3.406954 1.023304
14.04067 11.94051 7.52543 0.558160 3.629398 0.105890
11.17294 13.54519 7.61860 0.704124 -3.935949 0.279984
11.96151 11.85901 10.15481 2.097004 -1.226590 -3.119037
16.20271 13.58466 13.33376 -1.797612 2.186694 2.796082
13.62617 14.61497 9.41901 -3.517591 -1.054011 1.211293
16.26484 16.78878 14.07884 -3.372147 0.446187 -0.958930
16.34676 15.65582 11.05690 1.863510 0.644368 3.615453
13.54096 15.32719 12.63328 2.464247 0.905117 -3.183695
14.17092 12.39344 15.48325 1.831095 3.629354 -0.041517
12.02696 14.28265 14.40100 -1.294858 -3.078595 1.966643
2.78501 4.86385 2.92426 -0.332617 -2.496009 0.224306
0.66071 12.33050 1.86324 0.582770 0.410046 -0.395313
5.25717 2.11308 15.98008 0.083169 -2.189635 -0.027814
6.02138 3.97114 7.16605 -3.507764 4.546742 -0.195845
0.61788 11.31284 11.92864 4.497660 0.210634 -1.178206
4.66814 13.55867 16.05713 0.173160 0.251697 0.376323
2.13384 15.34665 9.62478 -1.101214 5.009348 1.192520
8.75240 10.78866 4.58388 0.959706 -3.889881 0.392196
8.65651 2.40816 3.14076 -0.484599 -3.053762 -0.175775
7.56390 14.92703 6.49793 1.478804 -2.181776 0.266706
11.91573 0.96200 1.27342 1.775779 -0.185171 -0.535361
12.54266 6.83035 4.65471 -7.115404 4.442049 -2.339967
13.56413 7.36546 10.09985 0.131712 -1.385481 -0.614114
13.63620 9.58004 11.42840 -3.936306 1.514586 0.921327
2.01806 3.93314 15.48730 -0.817003 1.331967 0.310745
0.80404 8.56664 10.61151 0.938106 -0.390129 0.938226
8.30875 4.36412 7.21997 3.381583 -1.820099 -0.782808
6.30923 10.13025 16.65556 -2.897173 -3.013188 -1.200834
8.18202 16.18553 2.73001 -0.223484 -1.369081 -3.432417
7.96791 16.99073 4.91450 -1.428557 2.328006 1.493868
4.06293 7.05159 9.70274 -2.142034 0.060303 -0.279427
1.31324 3.17110 11.79635 2.199192 -1.290206 -0.391252
7.41619 6.79793 13.35136 1.869307 0.955380 1.391129
4.87293 9.23938 5.07624 -1.656032 -0.099028 1.159534
2.03452 9.36739 1.27987 -1.717390 -1.498118 0.381978
15.50596 6.30968 7.96913 0.100179 -0.329316 0.623184
1.59219 7.89353 7.66937 -0.855575 -1.221356 -0.287848
1.01637 10.76745 8.69361 -0.245277 0.800361 -0.520024
2.85072 13.68524 9.02875 3.086156 -6.411644 -2.706198
7.43335 10.75562 2.64623 -1.811255 -0.999776 -2.677741
7.04577 11.97231 0.18881 2.207707 4.724150 1.789361
9.77000 12.84165 4.73776 4.276021 5.767806 0.755145
8.09378 15.13050 16.16792 1.358662 -0.965340 0.550473
15.14015 13.10800 2.18274 0.927885 0.784512 -1.242520
5.32489 9.80707 9.85366 -0.151659 1.039300 0.537500
7.01441 12.78907 13.82234 -0.746959 -2.247768 -0.217619
12.11637 14.73284 2.60577 -0.544177 2.218562 0.749519
11.72561 1.30972 7.69507 0.710777 0.125106 -1.233222
0.09927 4.74983 13.16016 -2.995732 1.542098 1.572648
14.18521 6.67580 4.84452 11.836889 -0.950627 1.328408
15.30547 10.50513 12.58318 -0.470062 0.921379 4.813554
12.78707 8.35339 16.47458 0.927983 0.660831 0.013627
11.62796 12.90077 0.35404 0.235455 0.055417 0.495324
3.25548 5.45073 2.14831 0.622286 0.098612 -0.614393
1.72221 12.44935 2.10198 1.377616 -0.673200 -0.288478
4.61913 2.39760 16.84915 0.169408 -0.236464 -0.319102
2.21458 5.58298 3.49560 -0.451163 0.226733 0.692380
0.30396 11.63342 1.09928 0.336309 -0.975817 -1.117458
5.56670 3.01252 15.45771 0.149888 0.296400 -0.212474
6.09090 8.98406 4.64533 0.768241 0.236245 -0.747122
2.25631 10.11683 0.18930 -0.253441 0.753891 -0.018523
15.02530 7.48930 8.52576 0.680866 -0.307037 -1.068775
2.44731 8.87914 7.41047 0.870451 -0.098523 0.061099
2.05236 10.48751 9.56905 -0.124065 1.010055 -0.831625
3.99889 12.94373 9.11650 0.460810 -1.287283 -0.689007
6.92056 12.02109 2.86798 -0.292337 -0.721121 -0.016868
7.28097 12.56401 1.33211 1.143427 2.593951 0.563183
8.51456 13.23145 4.53323 -0.368469 -0.021248 0.335630
6.97382 15.67261 15.68126 -0.347534 -0.733564 -0.413883
14.44811 12.31274 2.94296 -1.440193 -0.305266 0.875044
5.89157 10.04319 8.65083 0.802688 -0.161087 0.173523
6.85115 13.91798 13.14905 0.286162 0.891259 0.303364
11.95397 13.48884 3.04397 0.625979 -0.486362 -0.016596
10.65238 1.00976 8.42785 0.010666 -0.125367 0.890403
0.30949 5.85177 12.42792 -0.534026 0.353705 -0.204458
13.57483 5.50480 5.14867 3.397957 -1.731357 1.661361
16.01095 10.26349 11.52272 0.838725 -0.723630 -0.431755
11.50808 8.08039 16.35266 -1.137660 -0.736639 0.561893
11.75459 11.56615 0.26282 0.358988 -0.264406 -0.731624
6.94610 4.05868 6.70425 -1.350949 0.493155 -0.790087
6.02419 3.82292 8.24669 0.911277 2.024765 0.536256
5.55216 3.13287 6.62584 -0.106772 2.056540 -2.008553
0.01822 11.48120 12.73936 -0.826181 1.124711 1.841879
1.40363 12.07319 11.96351 0.441110 0.222991 -0.139319
0.07101 11.43842 11.02452 -0.329624 0.414051 -0.925081
5.74346 13.52116 15.75005 -1.228075 0.298139 0.068995
4.29015 14.60718 16.04899 0.044463 -0.518085 -0.190855
4.61255 13.19955 0.10003 -0.073271 0.100615 -0.150457
1.46772 14.60999 9.19330 -2.273275 1.165815 0.488201
2.52539 16.02839 8.84302 -0.124631 0.017407 0.194928
2.98716 14.93161 10.18838 -0.176892 1.709441 1.490180
7.85290 10.27891 4.29962 -0.314300 -1.240620 1.074473
8.47261 11.45217 5.33032 -1.296891 0.002513 1.666497
9.16901 11.39197 3.75606 -0.412433 -1.703597 -0.052449
9.56834 2.37894 3.75440 -0.092793 -0.906944 -0.945909
8.82158 1.83304 2.21224 0.656919 0.244267 0.768600
8.45277 3.47009 3.01918 0.529737 -0.001720 -0.222501
6.92866 15.50037 7.13341 -1.460123 0.634366 1.426847
7.35020 14.05317 5.85033 -0.441729 -0.385722 0.204773
6.95205 15.45621 5.73402 -0.099762 0.107891 -0.156155
12.63177 1.12961 2.11746 -0.478305 -0.092097 -0.498664
10.94485 1.31476 1.50584 -1.173648 0.366427 0.482099
11.90033 16.89649 1.01884 -0.115241 -0.068385 -0.099065
13.00916 6.06289 3.95486 -3.385873 0.199742 -1.473914
12.86794 6.77649 5.73030 -3.048360 0.546551 0.854837
11.44706 6.68684 4.68614 -0.730066 -0.497569 0.066330
14.07743 8.26919 9.96271 1.006349 0.700341 -0.675770
12.90967 7.42736 10.97069 -0.393053 -0.390214 -0.404981
14.23526 6.55264 10.22075 0.810426 -0.859136 0.325011
13.39100 10.09816 12.41153 -0.851150 -0.593309 -1.543002
13.82500 8.57404 11.63882 0.248581 -0.917248 0.974709
14.49774 9.99557 10.98954 -0.027431 0.422616 -1.789233
2.24149 4.22207 14.45733 -0.430149 -0.298808 0.316582
2.88679 3.59277 16.02118 0.282141 -0.143893 0.060667
1.26124 3.17934 15.50697 -0.977684 -0.283406 -0.176013
1.36946 7.62709 10.52365 -0.402940 -0.070574 0.395589
16.73616 8.35003 10.68199 -0.182024 -0.128398 0.032102
1.01937 9.06495 9.65978 -0.425381 -0.585918 0.467316
7.84876 5.12188 6.46434 0.106305 -1.830492 -2.499429
7.69149 4.21655 8.15357 0.238623 -2.197071 0.400319
9.47472 4.52592 7.37656 0.642878 -2.786158 -1.357777
5.63191 11.02730 16.39073 0.354407 -2.464897 -0.269540
7.35620 10.33234 16.42967 0.125857 -1.551719 -0.589106
5.94874 9.29466 16.06650 -0.195929 -0.568834 -0.479498
8.73018 15.97506 1.80593 -0.115071 -0.275775 -0.417746
8.68317 0.00502 3.19522 0.334890 0.126704 -0.677001
8.22945 15.31342 3.36578 0.467518 -0.507497 -0.139543
9.01557 16.91464 4.71816 0.766355 -0.329591 0.534891
7.40422 16.14864 4.49868 0.155089 0.578866 0.659661
7.81044 0.05694 5.97380 0.063835 0.234053 0.641196
4.82730 6.32291 9.82120 0.265374 -0.632821 0.442629
4.45598 7.88088 9.12030 -0.304370 -0.017697 0.234256
3.66848 7.34158 10.68570 0.139991 0.208628 -0.071061
1.42427 2.08876 11.67619 0.333943 0.181503 -0.234383
1.63391 3.34865 12.84372 0.050743 -0.266574 -0.775755
0.28797 3.45242 11.61521 -0.001232 -0.527020 -0.553096
6.56848 6.90181 14.05286 0.659040 0.054359 -0.664183
7.46614 7.51299 12.51007 0.630390 -0.594340 0.736555
7.42167 5.85767 12.89979 0.134130 -1.731056 -0.446836
-----------------------------------------------------------------------------------
total drift: 0.036827 0.042186 -0.044816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.2796016457 eV
energy without entropy= -1806.2432812452 energy(sigma->0) = -1806.26749485
d Force = 0.7011740E-01[ 0.700E-01, 0.702E-01] d Energy = 0.7012016E-01-0.276E-05
d Force =-0.1171820E-01[-0.119E-01,-0.115E-01] d Ewald =-0.1171837E-01 0.167E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.58E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 218 -------------------------------------------
--------------------------------------------
Iteration 218( 1) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 218( 2) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 218( 3) number of electron 1312.0000233 magnetization
--------------------------------------------
Iteration 218( 4) number of electron 1312.0000233 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -536.5906438 -510.6067822 -547.5014085 -5.3924084 -5.0103058 35.9075222
in kB -174.9874547 -166.5138634 -178.5455617 -1.7585171 -1.6339097 11.7097940
external PRESSURE = -173.3489600 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.47 kB
total pressure = -168.88 kB
Total+kin. -170.471 -161.594 -174.581 -2.364 -1.186 11.894
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12567 1.33457 16.78659 0.160215 -0.570182 0.011538
4.13336 1.63252 6.54986 -1.993248 -0.794582 -1.282872
1.37489 3.74479 1.97371 -1.132651 -0.289803 -0.656422
4.15664 4.05844 4.13330 0.988633 0.468321 1.305183
1.77535 1.76854 8.62172 -0.051993 0.924998 0.077105
4.08502 1.03073 14.66428 -0.903575 -0.742634 -1.321680
2.40416 4.12585 10.64580 0.834406 1.035111 -1.716446
4.57252 3.98576 13.02852 0.328903 -0.042122 -0.383219
1.39753 5.47878 16.39082 -1.169974 1.047438 0.622726
4.99801 5.44282 6.84003 -2.588957 1.610979 -1.116691
0.97776 10.60002 2.66116 -0.633121 -0.120526 2.312557
3.99646 10.73562 3.83897 -1.201150 0.996803 -1.829787
2.63354 6.35173 8.69418 0.750003 -2.500332 -0.123069
3.99991 6.59905 15.27436 -0.781594 0.245853 0.462586
1.39397 9.61621 12.04154 1.253027 -0.621779 1.776798
4.21386 9.19044 13.34279 -0.243044 0.347365 -0.743528
1.23995 13.26261 0.27231 -0.181353 1.190383 -1.000345
4.01245 13.25769 5.88024 -1.403028 -0.486319 -0.187747
1.52331 15.85432 2.12318 -0.281840 0.213301 -0.076667
4.09609 16.17187 4.29987 -0.281397 0.079199 -0.404787
1.49041 12.63321 7.77076 -0.654228 -0.237818 -3.154644
3.63616 12.44951 15.00140 -1.625183 -0.899397 -1.456909
1.20732 16.34065 10.87259 -2.830410 2.536114 2.529377
3.82951 15.30062 12.83635 -0.626659 -0.144675 0.234255
6.87329 1.21340 16.74842 0.910832 -0.869751 0.173610
8.16597 2.78295 6.40259 1.798574 -4.785156 -1.325188
7.01206 3.80950 2.00159 -0.558921 0.278045 -0.964020
10.05441 4.15641 4.24535 0.617304 -0.108070 -0.366989
6.64501 1.48607 8.77802 0.909024 -1.024310 1.168301
9.64014 1.56303 14.56415 0.060176 0.081448 -0.358668
7.18921 3.98570 11.03534 0.113321 -0.653649 0.459750
9.98115 4.17258 12.52772 0.277708 0.358643 0.202024
6.73083 6.66308 0.02279 0.717003 -0.270610 0.609306
9.77623 6.67832 6.79511 1.639080 2.683276 -0.157734
6.05623 9.64837 1.45915 -2.112170 -1.499881 0.310539
10.02047 9.58399 5.21288 1.072891 -0.462208 0.479283
7.09498 6.38651 8.93271 -1.788341 1.423728 1.213174
8.98501 7.02961 14.35902 2.064468 -0.075336 0.736706
6.78167 9.00630 11.19191 2.088842 0.146459 0.652842
9.74253 9.99705 12.45118 0.105366 -0.279184 -0.533831
8.04911 13.04852 15.67200 2.410595 1.050714 -0.850541
10.01591 12.21750 6.77268 0.406296 -0.244448 2.695866
6.37626 16.55782 2.34515 -1.486864 0.402862 -1.323541
7.28206 1.58768 4.11764 -1.924042 -0.140080 0.009288
7.09314 13.60825 7.76670 0.352092 -1.782294 1.801473
10.46742 13.17502 13.93507 0.081496 -0.240943 0.303159
6.58125 15.69796 10.38862 0.743288 -0.906427 -0.430766
9.59158 15.91763 12.30849 0.454555 -0.339057 0.021068
12.48509 1.94940 16.77927 0.850813 0.998979 -1.362146
16.02795 1.43643 6.61511 0.285097 -0.107646 0.306397
12.96989 4.36815 2.16958 -0.661166 -0.459855 -1.609213
15.86319 3.83918 4.27525 1.276445 -0.266439 0.297382
13.44077 1.46982 8.94794 1.340340 0.175966 2.343393
15.24552 1.38107 14.75742 -0.714445 -0.500862 0.058895
12.79644 4.42756 10.67367 -0.676756 0.409024 -0.290428
14.98483 4.45594 13.25840 -2.306533 0.691754 0.254240
13.59435 7.26345 1.11752 0.623727 -0.893539 1.182483
15.95876 6.65359 5.90972 4.170674 0.586153 0.212545
12.95736 8.58222 4.06326 0.028181 3.986704 -2.365490
15.87866 9.79911 4.92960 0.543591 -0.298244 -0.992188
12.46401 7.05836 8.59675 -3.921678 2.330463 2.487110
15.51306 6.68375 15.65022 -0.401241 -0.342643 0.224996
12.18792 9.87647 10.26830 -2.316236 0.292029 -2.878866
16.31757 9.70816 14.26837 2.159356 -1.298855 2.268083
13.01016 13.74123 15.98966 1.267273 0.154013 -1.176270
15.55983 12.86807 6.47547 0.217702 0.664178 -0.025509
14.10386 14.92405 1.83923 0.193069 0.865552 -0.583454
16.05400 15.63936 4.31969 0.018519 -0.278574 -1.129866
12.70995 12.95907 8.67630 -0.639424 0.020112 0.356882
15.95807 12.85720 15.13103 0.289821 -0.370427 0.272319
12.74462 15.72296 10.85362 0.363126 0.548568 0.267456
15.55688 15.38963 12.82250 0.333993 -0.033388 -1.044883
0.33866 16.97312 1.02782 3.883077 0.415550 -0.172131
3.19916 3.00439 5.51362 3.758002 -1.152428 -0.584352
2.25541 2.50742 0.79296 -4.013488 -0.421237 0.836749
4.97297 5.57063 4.98726 -1.486427 -2.637683 1.889072
5.55702 2.98989 3.19864 -1.189203 6.899369 -0.463673
2.81877 0.57914 7.54303 0.221984 4.138784 0.317308
0.40432 2.59141 7.48108 0.056546 -3.861518 0.536833
0.91580 1.09885 10.22005 2.073329 -2.436876 -2.751235
3.98598 2.09314 12.98145 1.299110 1.950525 3.141066
3.04059 3.05344 9.23866 -3.826305 -0.944399 1.369736
4.06696 4.69734 14.77762 3.016322 3.301096 -3.313803
6.48994 4.10810 12.84210 -2.850353 -0.741066 -3.222208
3.80181 4.98140 11.63070 -0.717923 -3.938645 1.389308
2.19195 0.49610 15.28498 1.366020 2.500982 1.925464
16.54649 2.37093 15.98752 0.185561 -4.003401 -0.811412
0.42679 4.96788 0.90976 3.846728 -1.196500 -0.672276
4.81687 12.47436 4.30832 -2.997350 -1.133430 2.262475
4.24526 10.17731 1.99407 3.658600 0.759822 2.686298
2.09329 10.81500 4.20452 1.894205 -0.919241 -3.784142
3.25036 5.11278 7.45212 2.546001 3.260599 0.837134
1.46628 5.48752 9.85861 3.705055 -1.081693 -0.724004
3.10479 7.78217 14.06504 4.666644 0.012781 1.177172
4.72250 10.71701 14.65854 -3.503640 -0.001540 -2.336049
5.83321 8.27439 12.68999 -3.140330 4.552470 -1.831329
3.28422 9.89038 11.90838 -1.503950 -2.154173 3.584043
2.90894 6.54658 16.79442 -0.176593 -1.627246 -3.756220
0.31386 6.41625 15.17088 -1.788500 -0.519015 4.474763
3.34270 15.06174 5.60795 3.085223 -1.117798 -2.338925
2.45087 14.64367 0.89967 -3.945626 -0.145072 1.273085
5.13472 0.54493 5.29161 -4.355383 -0.967091 1.293492
5.28132 15.28401 3.14806 -0.475147 3.793904 1.079484
2.75630 0.00823 3.14831 0.339382 -3.824067 0.318814
2.35909 12.28489 6.13521 2.023488 2.968089 2.703582
16.83911 13.64293 7.62813 1.001416 -3.291534 -1.877574
3.09626 13.45360 13.37642 2.171370 1.446210 1.643919
4.92235 16.28689 14.17183 -3.784241 1.279463 -1.772187
4.86393 14.87316 11.14755 0.951657 2.194220 1.754528
2.21412 16.42084 12.53543 1.382626 -2.305781 -2.485060
2.05902 11.95453 16.04401 2.186807 3.618789 0.400370
16.70911 14.03475 16.42612 1.577023 -3.898290 -1.233814
6.17352 16.63721 0.51761 1.150875 3.129467 1.992424
9.55939 2.59834 5.27025 -0.698424 2.906104 4.025710
7.90140 2.31517 1.08820 -5.049771 0.418509 -4.112694
10.90696 5.49810 5.57404 -3.881145 -1.029324 0.438802
11.54355 3.33515 3.09544 0.792284 3.577084 0.245983
8.43498 4.95492 3.12585 0.277302 0.098924 0.311190
8.18515 1.43991 7.69960 -3.176108 2.395781 0.022163
5.29624 2.53534 7.91177 -1.793862 -9.848319 2.756430
5.98735 16.77543 8.90767 2.358201 1.239501 2.559006
8.83053 2.87214 13.43179 4.042727 -0.040338 0.441682
7.17816 2.09495 10.55962 -1.185240 2.842340 -2.624237
10.41268 5.75157 13.71878 -2.959295 -0.773606 -1.092936
11.67373 3.32104 11.87473 -1.225078 3.758420 -0.884846
8.97236 4.70294 11.01687 -2.113760 -2.562858 2.887826
8.15921 0.52610 15.38306 0.560849 3.886909 0.855622
6.13845 4.84011 0.50732 2.487936 2.215198 1.329208
8.95314 7.96104 5.66979 3.796911 0.308479 1.419561
6.46317 7.75996 1.65009 -0.232701 1.166202 -3.362856
10.80076 10.47422 6.66741 -2.630932 1.627219 -2.100216
11.26575 9.37656 3.68577 1.123112 -1.092994 3.903830
8.47344 5.59294 7.82442 1.175266 12.779768 6.550007
5.79145 7.00171 7.72274 1.653529 -3.544562 0.096639
6.13887 5.00019 9.87472 4.282441 -0.038386 1.167288
9.69352 8.94682 14.21307 -0.933295 -1.396354 -2.572120
7.89277 7.70123 10.21537 -3.523808 -0.239139 -0.708189
10.89384 11.70117 12.64900 -2.818113 -0.283162 2.316867
10.59742 9.01159 11.05100 0.979603 3.890543 1.724478
7.91798 10.45898 11.85553 1.491800 -3.935372 -0.069739
8.63141 6.65352 16.33458 -2.960847 0.841763 -1.847450
5.69528 7.35498 15.60498 -2.104253 -3.048841 2.271714
6.71868 2.66775 5.43079 4.134009 -2.662894 -1.858958
5.96379 1.14131 3.00389 2.929496 -5.911384 -0.625557
8.22263 12.01665 7.51470 1.085542 3.287000 -0.717035
5.12345 13.11558 7.61038 1.602623 0.569987 -2.602151
9.08778 14.33921 13.26486 4.284111 1.355813 -1.162430
7.57093 14.23151 9.61918 -3.140270 1.706645 -1.734089
10.64381 0.24169 13.45760 -4.034456 0.167821 0.021457
10.75761 15.36900 10.80495 1.571461 1.736851 3.037760
7.79895 16.72840 11.66648 0.766648 -3.525486 -1.279168
9.76447 12.43668 15.46230 -1.955888 2.086782 -2.973886
14.92301 2.59046 5.48722 3.766817 0.322788 -0.249102
13.57280 3.43336 0.49306 -3.123384 -0.761718 1.858426
16.95094 5.10582 5.28749 -3.633914 0.010504 -0.967290
0.11636 2.79219 3.14768 -0.231603 3.907531 -0.098072
14.55224 4.95064 3.27560 -0.694516 -3.973541 -0.980659
14.96951 0.53940 8.06212 -0.785246 3.741579 -1.400115
13.04138 0.65875 10.65991 0.519743 -2.357866 -2.956479
14.62474 2.52567 13.27832 2.038649 1.674647 2.887912
13.76827 3.39101 9.22910 -2.110056 -1.825286 2.397130
14.33471 5.37053 14.81056 3.244528 0.852228 -1.193958
14.17434 5.35369 11.70559 -1.152595 -4.248890 1.370763
13.59006 0.75110 15.68642 1.482896 3.847860 0.021375
10.82848 2.62317 15.86632 0.701964 -3.193205 -1.190107
12.24315 6.00534 1.66752 4.161200 -0.912668 0.467998
16.88035 8.33723 5.74017 -3.978931 0.374362 -1.700969
14.01801 8.52937 2.48552 -3.171327 -2.565473 0.566246
16.57792 11.57974 5.45160 -3.670089 -1.031312 1.465118
16.25448 9.74332 3.09753 2.547454 1.855075 3.249211
13.96117 9.60030 5.33398 1.522895 -1.402504 -3.212868
10.72915 7.61370 8.16400 -0.454628 -3.514840 -3.664187
11.62643 5.76868 9.82049 3.119438 -2.642315 0.006303
15.03041 8.54241 15.24406 4.060268 -1.140535 -1.510538
12.60494 9.01913 8.58961 -0.824347 0.831403 3.139747
16.92013 11.20075 15.34058 -3.796233 0.310468 -2.412544
0.84669 8.80312 13.65168 -2.195245 3.256660 -1.330538
15.20362 6.41831 0.51279 -2.655455 2.487105 -2.184852
14.84117 14.33744 5.32063 3.534226 -0.553509 0.597150
13.96416 15.19879 16.93257 -1.452274 -2.686944 1.204212
16.95307 0.05698 5.49099 -3.492422 0.021282 0.085587
0.48546 14.74880 3.40929 -0.401857 4.053644 -0.518421
15.00367 16.34932 2.83593 0.290611 -3.407735 1.022082
14.04062 11.94059 7.52545 0.558473 3.629070 0.105547
11.17294 13.54513 7.61857 0.703878 -3.936119 0.280565
11.96161 11.85904 10.15484 2.096478 -1.226936 -3.119131
16.20271 13.58472 13.33382 -1.797787 2.185995 2.796852
13.62609 14.61495 9.41899 -3.517261 -1.054198 1.211585
16.26476 16.78881 14.07876 -3.371856 0.446002 -0.958431
16.34675 15.65590 11.05692 1.863315 0.643781 3.615942
13.54097 15.32726 12.63320 2.464483 0.904740 -3.183041
14.17092 12.39349 15.48327 1.831065 3.630240 -0.041538
12.02692 14.28262 14.40101 -1.293344 -3.078195 1.966942
2.78506 4.86380 2.92429 -0.333879 -2.493065 0.222481
0.66083 12.33053 1.86324 0.585015 0.403380 -0.400074
5.25718 2.11302 15.98009 0.081172 -2.187768 -0.026359
6.02137 3.97134 7.16599 -3.515625 4.539575 -0.192014
0.61799 11.31285 11.92863 4.500160 0.211201 -1.181560
4.66809 13.55866 16.05705 0.173786 0.254976 0.379695
2.13381 15.34676 9.62482 -1.095542 5.004952 1.192390
8.75245 10.78854 4.58393 0.959690 -3.891008 0.388384
8.65654 2.40807 3.14069 -0.482575 -3.053076 -0.174812
7.56393 14.92697 6.49792 1.473462 -2.179635 0.263574
11.91578 0.96200 1.27340 1.777683 -0.186640 -0.534463
12.54245 6.83034 4.65463 -7.095274 4.433644 -2.333088
13.56415 7.36543 10.09990 0.125895 -1.388211 -0.614107
13.63615 9.58002 11.42838 -3.940231 1.517657 0.924271
2.01805 3.93312 15.48723 -0.818759 1.333621 0.312385
0.80400 8.56664 10.61156 0.937664 -0.393434 0.936650
8.30884 4.36408 7.21997 3.383695 -1.807365 -0.777699
6.30923 10.13014 16.65554 -2.899050 -3.010480 -1.200500
8.18201 16.18559 2.72998 -0.223262 -1.371980 -3.434229
7.96790 16.99064 4.91460 -1.429687 2.330633 1.491084
4.06296 7.05155 9.70279 -2.144770 0.061490 -0.279527
1.31335 3.17114 11.79628 2.200550 -1.298266 -0.390795
7.41614 6.79787 13.35140 1.870893 0.958720 1.390876
4.87299 9.23938 5.07619 -1.656921 -0.098586 1.159926
2.03455 9.36735 1.27995 -1.718123 -1.494141 0.379983
15.50594 6.30964 7.96915 0.099803 -0.325781 0.624488
1.59219 7.89353 7.66936 -0.854533 -1.220637 -0.287633
1.01634 10.76744 8.69358 -0.241794 0.800190 -0.517682
2.85079 13.68520 9.02871 3.086908 -6.406420 -2.701610
7.43335 10.75564 2.64622 -1.812082 -0.996250 -2.675269
7.04579 11.97236 0.18880 2.205377 4.719538 1.788746
9.77003 12.84167 4.73779 4.275081 5.765622 0.755296
8.09377 15.13053 16.16793 1.358102 -0.965440 0.549883
15.14013 13.10800 2.18266 0.928576 0.782520 -1.243850
5.32483 9.80706 9.85368 -0.150346 1.039352 0.535634
7.01446 12.78904 13.82237 -0.746694 -2.248353 -0.217862
12.11635 14.73286 2.60574 -0.541657 2.216255 0.749538
11.72561 1.30977 7.69506 0.709782 0.125248 -1.232520
0.09925 4.74989 13.16019 -3.003381 1.545634 1.569817
14.18531 6.67578 4.84454 11.813466 -0.955375 1.324844
15.30552 10.50514 12.58321 -0.473070 0.921857 4.815395
12.78709 8.35336 16.47459 0.927949 0.661282 0.013708
11.62801 12.90079 0.35403 0.236222 0.052567 0.494345
3.25527 5.45092 2.14825 0.621893 0.096827 -0.612464
1.72254 12.44923 2.10182 1.370715 -0.672984 -0.288838
4.61914 2.39745 16.84932 0.170997 -0.236752 -0.321873
2.21447 5.58290 3.49560 -0.450299 0.225370 0.692069
0.30449 11.63304 1.09914 0.338490 -0.970161 -1.112143
5.56663 3.01250 15.45765 0.149466 0.295549 -0.211418
6.09086 8.98409 4.64511 0.769029 0.236044 -0.747544
2.25608 10.11705 0.18941 -0.253441 0.752013 -0.017334
15.02542 7.48955 8.52577 0.681823 -0.310537 -1.069994
2.44744 8.87907 7.41052 0.869828 -0.098851 0.061241
2.05269 10.48776 9.56896 -0.127493 1.009658 -0.833535
3.99909 12.94335 9.11624 0.456098 -1.283943 -0.689126
6.92048 12.02129 2.86788 -0.290994 -0.724231 -0.017443
7.28107 12.56439 1.33196 1.142785 2.592214 0.561817
8.51458 13.23140 4.53322 -0.368821 -0.021070 0.335540
6.97365 15.67227 15.68119 -0.347210 -0.732767 -0.413478
14.44818 12.31272 2.94284 -1.439449 -0.305879 0.875771
5.89158 10.04321 8.65080 0.801670 -0.161354 0.175296
6.85083 13.91783 13.14898 0.286193 0.891901 0.303118
11.95409 13.48883 3.04389 0.625276 -0.485562 -0.016371
10.65244 1.00943 8.42785 0.011843 -0.125291 0.889406
0.30912 5.85188 12.42787 -0.534738 0.351105 -0.201750
13.57544 5.50448 5.14913 3.392283 -1.721444 1.656215
16.01105 10.26350 11.52293 0.840252 -0.724370 -0.435060
11.50818 8.08005 16.35258 -1.137697 -0.736741 0.561714
11.75487 11.56615 0.26260 0.358278 -0.262528 -0.731281
6.94574 4.05865 6.70390 -1.341627 0.495301 -0.791402
6.02397 3.82343 8.24674 0.909847 2.020631 0.531805
5.55217 3.13331 6.62530 -0.107966 2.056740 -2.001487
0.01874 11.48152 12.73945 -0.829998 1.124694 1.846099
1.40382 12.07319 11.96338 0.441222 0.221705 -0.140093
0.07096 11.43867 11.02464 -0.329818 0.413717 -0.925089
5.74348 13.52126 15.75006 -1.229269 0.298099 0.068844
4.28999 14.60724 16.04924 0.045686 -0.521063 -0.191575
4.61257 13.19940 0.09995 -0.073058 0.100946 -0.151754
1.46743 14.61028 9.19334 -2.269319 1.164169 0.487849
2.52549 16.02863 8.84310 -0.125768 0.015506 0.196168
2.98719 14.93221 10.18894 -0.180400 1.706141 1.483517
7.85285 10.27884 4.29999 -0.314995 -1.241374 1.071506
8.47247 11.45193 5.33023 -1.296787 0.007805 1.671183
9.16903 11.39190 3.75614 -0.412476 -1.703442 -0.052911
9.56837 2.37871 3.75436 -0.093027 -0.908021 -0.944944
8.82169 1.83277 2.21226 0.655967 0.246404 0.768935
8.45324 3.47021 3.01951 0.526693 -0.004477 -0.225823
6.92856 15.50032 7.13346 -1.458213 0.631813 1.424304
7.35017 14.05286 5.85043 -0.441587 -0.382300 0.206598
6.95195 15.45624 5.73388 -0.096553 0.104451 -0.152139
12.63195 1.12958 2.11745 -0.480451 -0.092317 -0.500264
10.94495 1.31497 1.50565 -1.173888 0.366104 0.482973
11.90033 16.89646 1.01877 -0.115708 -0.066476 -0.098560
13.00864 6.06266 3.95444 -3.381454 0.203637 -1.464127
12.86726 6.77682 5.73064 -3.043159 0.543604 0.846704
11.44675 6.68675 4.68631 -0.729286 -0.496859 0.065856
14.07742 8.26902 9.96270 1.008412 0.704540 -0.675492
12.90947 7.42732 10.97061 -0.391663 -0.389125 -0.405102
14.23513 6.55254 10.22091 0.811230 -0.859749 0.324665
13.39064 10.09818 12.41152 -0.848389 -0.593328 -1.544852
13.82528 8.57425 11.63909 0.248333 -0.922180 0.974166
14.49747 9.99559 10.98937 -0.023090 0.425549 -1.788955
2.24135 4.22220 14.45732 -0.428819 -0.298705 0.315038
2.88668 3.59288 16.02127 0.283973 -0.144783 0.060562
1.26121 3.17936 15.50689 -0.977927 -0.283875 -0.175917
1.36952 7.62713 10.52330 -0.403796 -0.069902 0.397662
16.73610 8.34988 10.68189 -0.180651 -0.128012 0.032269
1.01940 9.06476 9.65979 -0.425424 -0.582963 0.465913
7.84849 5.12158 6.46358 0.113656 -1.831317 -2.486787
7.69133 4.21566 8.15366 0.246592 -2.187857 0.393465
9.47546 4.52543 7.37613 0.628141 -2.779709 -1.355501
5.63151 11.02699 16.39043 0.359112 -2.464634 -0.267137
7.35620 10.33207 16.42937 0.124431 -1.549900 -0.588125
5.94859 9.29440 16.06672 -0.195095 -0.568148 -0.479300
8.73024 15.97510 1.80590 -0.116215 -0.275965 -0.417462
8.68340 0.00491 3.19499 0.335509 0.130099 -0.673161
8.22946 15.31343 3.36566 0.467418 -0.507738 -0.138813
9.01556 16.91454 4.71847 0.767219 -0.330144 0.533181
7.40407 16.14870 4.49873 0.155446 0.577811 0.658791
7.81033 0.05695 5.97382 0.063226 0.233921 0.642875
4.82730 6.32294 9.82128 0.267072 -0.634751 0.442771
4.45590 7.88066 9.12007 -0.303811 -0.016363 0.235258
3.66840 7.34148 10.68576 0.140743 0.209335 -0.072115
1.42426 2.08874 11.67634 0.335708 0.184770 -0.236394
1.63433 3.34836 12.84365 0.046804 -0.264088 -0.778301
0.28815 3.45248 11.61511 0.002349 -0.527669 -0.550849
6.56858 6.90184 14.05305 0.657932 0.055283 -0.665713
7.46662 7.51261 12.50983 0.627488 -0.592655 0.737282
7.42160 5.85768 12.89986 0.133862 -1.734643 -0.447078
-----------------------------------------------------------------------------------
total drift: 0.038649 0.041145 -0.049172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.3499497568 eV
energy without entropy= -1806.3135466877 energy(sigma->0) = -1806.33781540
d Force = 0.7035332E-01[ 0.703E-01, 0.704E-01] d Energy = 0.7034811E-01 0.521E-05
d Force =-0.1196205E-01[-0.122E-01,-0.118E-01] d Ewald =-0.1196161E-01-0.444E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.58E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 219 -------------------------------------------
--------------------------------------------
Iteration 219( 1) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 219( 2) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 219( 3) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 219( 4) number of electron 1312.0000232 magnetization
--------------------------------------------
Iteration 219( 5) number of electron 1312.0000232 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -536.6327577 -510.6689830 -547.5484750 -5.3884049 -5.0433375 35.8702635
in kB -175.0011885 -166.5341477 -178.5609106 -1.7572115 -1.6446817 11.6976436
external PRESSURE = -173.3654156 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.48 kB
total pressure = -168.88 kB
Total+kin. -170.470 -161.594 -174.586 -2.366 -1.194 11.884
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12569 1.33450 16.78661 0.160409 -0.568034 0.010546
4.13332 1.63251 6.54987 -1.990360 -0.792885 -1.280941
1.37485 3.74476 1.97371 -1.132023 -0.289711 -0.655839
4.15663 4.05845 4.13327 0.989990 0.467831 1.305215
1.77535 1.76855 8.62177 -0.052193 0.924374 0.077333
4.08497 1.03072 14.66428 -0.902982 -0.742455 -1.321276
2.40417 4.12581 10.64579 0.835836 1.037603 -1.718331
4.57246 3.98577 13.02847 0.329271 -0.041928 -0.382611
1.39754 5.47877 16.39086 -1.169925 1.045531 0.621874
4.99803 5.44280 6.83999 -2.590385 1.613602 -1.117132
0.97774 10.60004 2.66117 -0.632338 -0.123919 2.315313
3.99648 10.73564 3.83897 -1.200044 0.996753 -1.829814
2.63356 6.35177 8.69419 0.749837 -2.501972 -0.122921
3.99993 6.59908 15.27435 -0.781620 0.244428 0.461733
1.39392 9.61618 12.04150 1.254005 -0.621014 1.777180
4.21387 9.19041 13.34281 -0.243308 0.347136 -0.745558
1.23992 13.26261 0.27229 -0.179590 1.192133 -1.004497
4.01248 13.25768 5.88021 -1.403101 -0.486027 -0.186575
1.52328 15.85432 2.12315 -0.280754 0.215660 -0.076134
4.09602 16.17185 4.29986 -0.279989 0.079322 -0.404532
1.49043 12.63320 7.77071 -0.653689 -0.237013 -3.152358
3.63620 12.44953 15.00140 -1.624567 -0.899915 -1.459253
1.20734 16.34066 10.87260 -2.831221 2.536781 2.528624
3.82945 15.30068 12.83638 -0.625984 -0.144405 0.233774
6.87324 1.21341 16.74844 0.911669 -0.869885 0.173431
8.16598 2.78290 6.40255 1.799206 -4.783706 -1.322540
7.01206 3.80948 2.00156 -0.557636 0.277396 -0.963206
10.05437 4.15641 4.24533 0.617998 -0.107371 -0.366043
6.64497 1.48605 8.77807 0.907960 -1.021931 1.165815
9.64011 1.56307 14.56414 0.059727 0.080659 -0.358374
7.18920 3.98571 11.03535 0.113208 -0.654205 0.459666
9.98118 4.17257 12.52771 0.277470 0.358840 0.202354
6.73083 6.66308 0.02280 0.717030 -0.271093 0.609375
9.77623 6.67837 6.79510 1.636337 2.680163 -0.157134
6.05620 9.64835 1.45919 -2.110068 -1.499132 0.309420
10.02045 9.58399 5.21294 1.074068 -0.462413 0.479042
7.09498 6.38653 8.93278 -1.787018 1.421701 1.210543
8.98497 7.02960 14.35905 2.065047 -0.075644 0.736938
6.78168 9.00628 11.19190 2.087768 0.147051 0.653483
9.74256 9.99701 12.45113 0.104874 -0.279146 -0.533562
8.04913 13.04852 15.67205 2.410771 1.051531 -0.851518
10.01590 12.21752 6.77278 0.405582 -0.244903 2.693743
6.37623 16.55782 2.34515 -1.485429 0.403093 -1.324008
7.28207 1.58770 4.11765 -1.923550 -0.142035 0.008601
7.09311 13.60818 7.76672 0.352495 -1.781505 1.800771
10.46745 13.17507 13.93502 0.080067 -0.241583 0.303542
6.58129 15.69799 10.38862 0.743757 -0.906774 -0.429911
9.59155 15.91760 12.30851 0.455126 -0.338753 0.020912
12.48509 1.94940 16.77924 0.851375 0.999656 -1.362917
16.02799 1.43641 6.61509 0.284495 -0.106963 0.307407
12.96986 4.36813 2.16955 -0.660896 -0.459591 -1.608708
15.86319 3.83917 4.27527 1.277436 -0.265208 0.297434
13.44080 1.46980 8.94791 1.339621 0.175885 2.343469
15.24551 1.38106 14.75738 -0.714339 -0.499749 0.058601
12.79643 4.42761 10.67366 -0.677107 0.408558 -0.290840
14.98481 4.45592 13.25840 -2.310399 0.690091 0.254619
13.59441 7.26347 1.11754 0.623123 -0.893692 1.181996
15.95880 6.65365 5.90974 4.166997 0.583156 0.208249
12.95738 8.58227 4.06331 0.028432 3.979561 -2.363378
15.87871 9.79907 4.92961 0.541530 -0.298890 -0.990403
12.46394 7.05841 8.59674 -3.920326 2.330551 2.487987
15.51308 6.68375 15.65019 -0.402151 -0.342559 0.225903
12.18791 9.87648 10.26827 -2.315840 0.291317 -2.878706
16.31762 9.70815 14.26835 2.158155 -1.299701 2.266655
13.01017 13.74122 15.98964 1.265175 0.153439 -1.176979
15.55984 12.86804 6.47546 0.217966 0.663801 -0.023083
14.10390 14.92404 1.83920 0.191325 0.868860 -0.584038
16.05402 15.63935 4.31974 0.019144 -0.278025 -1.128178
12.70990 12.95908 8.67634 -0.638856 0.020404 0.356932
15.95804 12.85718 15.13101 0.290607 -0.371378 0.270279
12.74464 15.72294 10.85361 0.362867 0.548542 0.267541
15.55688 15.38964 12.82251 0.333672 -0.031963 -1.046136
0.33868 16.97313 1.02785 3.882946 0.414085 -0.171817
3.19923 3.00443 5.51365 3.757555 -1.152995 -0.584210
2.25532 2.50741 0.79291 -4.013176 -0.421964 0.836663
4.97296 5.57053 4.98729 -1.486584 -2.636872 1.887667
5.55694 2.98999 3.19868 -1.189427 6.897463 -0.462580
2.81878 0.57918 7.54302 0.222222 4.139036 0.316827
0.40433 2.59132 7.48115 0.056475 -3.861110 0.536209
0.91577 1.09881 10.22003 2.073784 -2.435330 -2.750277
3.98599 2.09315 12.98149 1.298788 1.950717 3.140864
3.04055 3.05342 9.23869 -3.826205 -0.944171 1.369494
4.06697 4.69747 14.77759 3.015526 3.300857 -3.313417
6.48987 4.10810 12.84206 -2.850160 -0.741027 -3.222358
3.80176 4.98139 11.63075 -0.717579 -3.938995 1.389082
2.19198 0.49609 15.28496 1.366058 2.500582 1.925650
16.54658 2.37089 15.98748 0.185325 -4.003784 -0.810873
0.42685 4.96788 0.90977 3.846281 -1.196273 -0.671846
4.81683 12.47440 4.30838 -2.997685 -1.133719 2.261981
4.24524 10.17737 1.99414 3.658006 0.759939 2.686413
2.09332 10.81501 4.20446 1.893090 -0.918957 -3.784297
3.25036 5.11284 7.45211 2.546113 3.260268 0.837077
1.46632 5.48753 9.85864 3.705031 -1.082202 -0.724009
3.10486 7.78219 14.06503 4.666650 0.013095 1.177506
4.72250 10.71707 14.65857 -3.504388 -0.000657 -2.335550
5.83314 8.27451 12.68990 -3.137970 4.550316 -1.830060
3.28422 9.89038 11.90840 -1.503805 -2.154540 3.584220
2.90893 6.54652 16.79434 -0.176307 -1.626222 -3.755366
0.31387 6.41624 15.17099 -1.788338 -0.519207 4.470628
3.34276 15.06179 5.60792 3.084386 -1.117785 -2.339413
2.45087 14.64359 0.89969 -3.946851 -0.145708 1.273036
5.13465 0.54500 5.29161 -4.355352 -0.966811 1.293530
5.28134 15.28406 3.14803 -0.475606 3.793634 1.079467
2.75633 0.00815 3.14822 0.338257 -3.824171 0.318825
2.35907 12.28492 6.13525 2.023737 2.967615 2.702180
16.83909 13.64287 7.62812 1.000478 -3.290967 -1.878680
3.09627 13.45365 13.37643 2.171143 1.446169 1.644218
4.92234 16.28697 14.17177 -3.784981 1.278885 -1.772112
4.86397 14.87318 11.14762 0.951337 2.194416 1.754508
2.21412 16.42080 12.53537 1.383113 -2.305741 -2.484095
2.05906 11.95455 16.04404 2.185656 3.618834 0.401874
16.70917 14.03469 16.42612 1.576774 -3.898036 -1.232446
6.17354 16.63729 0.51758 1.150741 3.129176 1.992678
9.55933 2.59836 5.27036 -0.698404 2.905254 4.022945
7.90135 2.31519 1.08810 -5.049651 0.418535 -4.111478
10.90692 5.49809 5.57399 -3.882709 -1.030909 0.442026
11.54354 3.33518 3.09543 0.792809 3.576709 0.245323
8.43499 4.95492 3.12589 0.277405 0.096377 0.311205
8.18514 1.43998 7.69968 -3.176221 2.395475 0.021605
5.29625 2.53519 7.91182 -1.789773 -9.843902 2.752531
5.98741 16.77556 8.90766 2.357887 1.238127 2.559830
8.83053 2.87217 13.43184 4.042843 -0.040363 0.441507
7.17813 2.09498 10.55962 -1.185520 2.842237 -2.624394
10.41266 5.75158 13.71877 -2.959000 -0.773939 -1.093111
11.67375 3.32109 11.87472 -1.225294 3.758422 -0.884743
8.97233 4.70288 11.01686 -2.113777 -2.562465 2.887920
8.15925 0.52616 15.38306 0.560961 3.886638 0.855464
6.13848 4.84010 0.50735 2.488075 2.215978 1.328987
8.95311 7.96099 5.66981 3.797051 0.308112 1.420075
6.46318 7.75999 1.65007 -0.233206 1.165779 -3.362422
10.80074 10.47424 6.66734 -2.630176 1.626757 -2.098881
11.26574 9.37655 3.68573 1.123268 -1.092151 3.904112
8.47337 5.59307 7.82452 1.169330 12.754545 6.537697
5.79144 7.00163 7.72277 1.653938 -3.543600 0.097226
6.13884 5.00020 9.87477 4.282937 -0.037932 1.167037
9.69350 8.94678 14.21310 -0.933411 -1.396440 -2.572273
7.89275 7.70125 10.21539 -3.523570 -0.239651 -0.708366
10.89387 11.70117 12.64903 -2.817817 -0.282665 2.316712
10.59741 9.01164 11.05098 0.979273 3.890141 1.724510
7.91798 10.45892 11.85547 1.491796 -3.935311 -0.069646
8.63143 6.65349 16.33453 -2.961007 0.841850 -1.847393
5.69526 7.35492 15.60496 -2.104450 -3.048675 2.271994
6.71877 2.66774 5.43080 4.132969 -2.663223 -1.859979
5.96388 1.14116 3.00382 2.928672 -5.906934 -0.624292
8.22269 12.01659 7.51464 1.085457 3.286910 -0.716254
5.12344 13.11559 7.61035 1.603137 0.569549 -2.602535
9.08782 14.33931 13.26486 4.283894 1.355430 -1.162397
7.57091 14.23149 9.61926 -3.140423 1.707117 -1.733999
10.64378 0.24171 13.45756 -4.034497 0.167621 0.021553
10.75764 15.36896 10.80506 1.571240 1.737003 3.037430
7.79893 16.72835 11.66647 0.766257 -3.525298 -1.279515
9.76439 12.43674 15.46223 -1.954519 2.086650 -2.973495
14.92310 2.59043 5.48720 3.766164 0.322211 -0.248983
13.57275 3.43330 0.49304 -3.123479 -0.761788 1.858278
16.95091 5.10579 5.28751 -3.631777 0.008391 -0.967078
0.11645 2.79217 3.14775 -0.231997 3.907081 -0.098756
14.55223 4.95052 3.27556 -0.694367 -3.973391 -0.980006
14.96951 0.53938 8.06206 -0.784734 3.741439 -1.400361
13.04137 0.65870 10.65986 0.519891 -2.357713 -2.956475
14.62478 2.52570 13.27844 2.038417 1.674078 2.887390
13.76818 3.39103 9.22904 -2.109320 -1.825300 2.397154
14.33479 5.37053 14.81060 3.244431 0.852102 -1.194724
14.17436 5.35368 11.70559 -1.152834 -4.249218 1.370862
13.58999 0.75122 15.68642 1.483000 3.846793 0.021558
10.82851 2.62313 15.86637 0.702179 -3.192916 -1.189927
12.24317 6.00536 1.66756 4.160966 -0.913170 0.467479
16.88030 8.33717 5.74017 -3.977596 0.376035 -1.701127
14.01794 8.52944 2.48556 -3.169804 -2.564720 0.565747
16.57784 11.57981 5.45161 -3.669308 -1.031439 1.463888
16.25446 9.74335 3.09760 2.548012 1.855841 3.247826
13.96121 9.60023 5.33397 1.523047 -1.400118 -3.212446
10.72911 7.61366 8.16399 -0.454365 -3.514282 -3.663759
11.62646 5.76861 9.82049 3.118950 -2.641848 0.006485
15.03049 8.54242 15.24406 4.060231 -1.140098 -1.510366
12.60494 9.01914 8.58961 -0.824548 0.830774 3.139779
16.92006 11.20077 15.34057 -3.795772 0.311425 -2.411298
0.84670 8.80314 13.65164 -2.195007 3.256475 -1.329907
15.20355 6.41834 0.51272 -2.654565 2.486908 -2.183811
14.84120 14.33740 5.32064 3.534084 -0.552756 0.595503
13.96413 15.19874 16.93269 -1.451006 -2.686434 1.204914
16.95304 0.05699 5.49099 -3.492458 0.020371 0.084736
0.48545 14.74890 3.40932 -0.402525 4.052738 -0.518780
15.00370 16.34922 2.83590 0.289945 -3.408110 1.021783
14.04057 11.94067 7.52547 0.558579 3.628422 0.104973
11.17294 13.54508 7.61855 0.703665 -3.935842 0.280808
11.96171 11.85907 10.15486 2.095817 -1.227095 -3.119202
16.20270 13.58478 13.33388 -1.797871 2.185443 2.797547
13.62600 14.61493 9.41896 -3.517055 -1.054136 1.211599
16.26468 16.78884 14.07869 -3.371735 0.445520 -0.957720
16.34674 15.65598 11.05693 1.863136 0.643262 3.616702
13.54099 15.32733 12.63312 2.464421 0.904256 -3.182434
14.17092 12.39353 15.48329 1.831276 3.630290 -0.040964
12.02687 14.28259 14.40103 -1.292283 -3.077855 1.967229
2.78512 4.86375 2.92432 -0.335206 -2.489807 0.220578
0.66095 12.33056 1.86323 0.584625 0.398932 -0.402806
5.25720 2.11296 15.98009 0.079244 -2.185822 -0.024783
6.02136 3.97155 7.16593 -3.523575 4.532233 -0.187846
0.61810 11.31287 11.92862 4.502401 0.211778 -1.185003
4.66804 13.55865 16.05696 0.174263 0.258340 0.383189
2.13378 15.34688 9.62485 -1.090740 5.001584 1.193149
8.75250 10.78842 4.58399 0.959752 -3.891682 0.384770
8.65657 2.40797 3.14061 -0.481089 -3.051013 -0.173939
7.56396 14.92690 6.49790 1.467850 -2.177639 0.260414
11.91583 0.96201 1.27338 1.779668 -0.188051 -0.533669
12.54224 6.83032 4.65456 -7.092597 4.424807 -2.324648
13.56417 7.36539 10.09995 0.121015 -1.390982 -0.613757
13.63610 9.58000 11.42835 -3.943644 1.520422 0.927057
2.01803 3.93311 15.48716 -0.820532 1.335214 0.314132
0.80396 8.56664 10.61160 0.937132 -0.396829 0.935040
8.30892 4.36404 7.21997 3.386027 -1.794913 -0.772598
6.30923 10.13004 16.65551 -2.900947 -3.007713 -1.200077
8.18201 16.18564 2.72994 -0.223387 -1.375002 -3.435971
7.96788 16.99055 4.91469 -1.431033 2.333489 1.488298
4.06298 7.05151 9.70285 -2.147566 0.062579 -0.279679
1.31346 3.17118 11.79621 2.201067 -1.295577 -0.385706
7.41609 6.79781 13.35143 1.872489 0.961984 1.390636
4.87305 9.23939 5.07614 -1.658073 -0.098428 1.160472
2.03458 9.36731 1.28003 -1.718568 -1.491318 0.377965
15.50591 6.30960 7.96916 0.098544 -0.321813 0.625484
1.59219 7.89352 7.66935 -0.853712 -1.220039 -0.287519
1.01632 10.76742 8.69355 -0.238452 0.799989 -0.515356
2.85086 13.68515 9.02868 3.089079 -6.403521 -2.697436
7.43335 10.75566 2.64621 -1.813070 -0.992472 -2.672821
7.04580 11.97240 0.18878 2.202992 4.714949 1.788436
9.77006 12.84169 4.73782 4.273719 5.763297 0.755471
8.09376 15.13057 16.16793 1.357390 -0.965715 0.549244
15.14011 13.10800 2.18257 0.930834 0.781004 -1.245569
5.32478 9.80704 9.85371 -0.148954 1.039124 0.533724
7.01450 12.78901 13.82240 -0.746392 -2.248834 -0.218023
12.11632 14.73289 2.60570 -0.539800 2.215778 0.749622
11.72562 1.30983 7.69504 0.708618 0.125398 -1.231799
0.09923 4.74994 13.16022 -2.993941 1.541231 1.568778
14.18541 6.67576 4.84456 11.803905 -0.955302 1.327233
15.30558 10.50514 12.58325 -0.475947 0.922272 4.816936
12.78710 8.35332 16.47460 0.928198 0.661751 0.013735
11.62806 12.90081 0.35402 0.236755 0.050445 0.494251
3.25507 5.45110 2.14818 0.621267 0.094804 -0.610175
1.72287 12.44912 2.10166 1.367101 -0.672743 -0.288757
4.61914 2.39731 16.84948 0.172717 -0.237104 -0.324839
2.21436 5.58283 3.49559 -0.449139 0.223695 0.691494
0.30503 11.63267 1.09899 0.339897 -0.966337 -1.108821
5.56655 3.01248 15.45759 0.148960 0.294465 -0.210250
6.09082 8.98411 4.64490 0.769944 0.235761 -0.747992
2.25584 10.11728 0.18951 -0.253382 0.750320 -0.016410
15.02554 7.48979 8.52577 0.682852 -0.314197 -1.071112
2.44757 8.87900 7.41056 0.869160 -0.099156 0.061358
2.05303 10.48801 9.56887 -0.130993 1.009236 -0.835482
3.99929 12.94297 9.11599 0.450295 -1.280699 -0.689692
6.92040 12.02149 2.86777 -0.289645 -0.727601 -0.018028
7.28117 12.56476 1.33181 1.142035 2.590216 0.560073
8.51460 13.23136 4.53322 -0.368739 -0.021006 0.335596
6.97348 15.67193 15.68112 -0.346687 -0.732090 -0.413009
14.44824 12.31270 2.94272 -1.440108 -0.307578 0.877589
5.89159 10.04322 8.65077 0.800603 -0.161664 0.177172
6.85050 13.91767 13.14890 0.286210 0.892269 0.303079
11.95421 13.48882 3.04381 0.624706 -0.486062 -0.015787
10.65250 1.00910 8.42784 0.012712 -0.125284 0.888677
0.30875 5.85200 12.42782 -0.533719 0.351754 -0.203050
13.57606 5.50416 5.14958 3.387275 -1.709627 1.652039
16.01115 10.26350 11.52314 0.841674 -0.725099 -0.438162
11.50828 8.07971 16.35250 -1.137903 -0.736891 0.561481
11.75515 11.56615 0.26238 0.357710 -0.261415 -0.730957
6.94537 4.05862 6.70355 -1.332100 0.497319 -0.792726
6.02375 3.82395 8.24678 0.908374 2.016560 0.527636
5.55219 3.13375 6.62477 -0.109432 2.056556 -1.994566
0.01926 11.48184 12.73954 -0.833608 1.124625 1.850012
1.40401 12.07320 11.96325 0.441102 0.220188 -0.140854
0.07091 11.43891 11.02477 -0.329819 0.413341 -0.924742
5.74351 13.52137 15.75007 -1.230356 0.298056 0.068653
4.28982 14.60731 16.04948 0.046825 -0.523828 -0.192274
4.61258 13.19924 0.09988 -0.072903 0.101159 -0.152738
1.46715 14.61057 9.19338 -2.264406 1.163472 0.488039
2.52559 16.02887 8.84318 -0.127241 0.013063 0.198062
2.98723 14.93281 10.18950 -0.185240 1.703553 1.475990
7.85280 10.27877 4.30037 -0.315485 -1.241801 1.068481
8.47233 11.45169 5.33015 -1.296548 0.012682 1.675436
9.16905 11.39183 3.75623 -0.412616 -1.703417 -0.053245
9.56839 2.37848 3.75432 -0.092875 -0.908715 -0.943754
8.82181 1.83249 2.21227 0.655056 0.248546 0.769036
8.45371 3.47034 3.01984 0.523811 -0.005653 -0.229097
6.92846 15.50026 7.13351 -1.456127 0.629072 1.421586
7.35015 14.05254 5.85053 -0.441384 -0.378704 0.208588
6.95185 15.45627 5.73374 -0.093200 0.100910 -0.147916
12.63213 1.12956 2.11744 -0.482341 -0.092480 -0.501583
10.94505 1.31518 1.50547 -1.174355 0.365834 0.483936
11.90032 16.89643 1.01871 -0.116135 -0.065119 -0.098112
13.00812 6.06243 3.95401 -3.376823 0.209535 -1.453081
12.86658 6.77715 5.73098 -3.040246 0.542430 0.832770
11.44644 6.68666 4.68648 -0.722952 -0.494440 0.061393
14.07742 8.26886 9.96268 1.010353 0.708657 -0.675409
12.90927 7.42727 10.97053 -0.390458 -0.388055 -0.405425
14.23500 6.55245 10.22107 0.812031 -0.860357 0.324276
13.39027 10.09819 12.41150 -0.845592 -0.593524 -1.546917
13.82556 8.57445 11.63936 0.248038 -0.926623 0.973545
14.49721 9.99561 10.98919 -0.019110 0.428251 -1.788477
2.24120 4.22233 14.45731 -0.427615 -0.298721 0.313913
2.88658 3.59299 16.02135 0.285308 -0.145533 0.060081
1.26117 3.17938 15.50682 -0.977770 -0.283915 -0.175827
1.36958 7.62717 10.52296 -0.404738 -0.069107 0.399779
16.73604 8.34973 10.68178 -0.179039 -0.127603 0.032429
1.01943 9.06457 9.65980 -0.425492 -0.580089 0.464607
7.84821 5.12128 6.46282 0.120977 -1.831916 -2.474299
7.69116 4.21477 8.15375 0.254601 -2.178602 0.386833
9.47620 4.52493 7.37571 0.613428 -2.773223 -1.353127
5.63111 11.02667 16.39012 0.363827 -2.464416 -0.264679
7.35621 10.33180 16.42908 0.122921 -1.548045 -0.587094
5.94843 9.29414 16.06693 -0.194151 -0.567217 -0.478999
8.73030 15.97514 1.80586 -0.117437 -0.276132 -0.417010
8.68364 0.00480 3.19476 0.336083 0.133348 -0.669390
8.22948 15.31345 3.36555 0.467306 -0.507695 -0.138256
9.01555 16.91444 4.71879 0.768270 -0.330675 0.531417
7.40391 16.14876 4.49878 0.155808 0.576815 0.657960
7.81021 0.05696 5.97384 0.062594 0.233799 0.644551
4.82729 6.32297 9.82136 0.268739 -0.636674 0.442888
4.45583 7.88045 9.11985 -0.303266 -0.015037 0.236266
3.66831 7.34138 10.68582 0.141479 0.210039 -0.073162
1.42426 2.08873 11.67648 0.333692 0.182592 -0.237480
1.63474 3.34806 12.84358 0.046156 -0.261842 -0.776050
0.28833 3.45255 11.61501 -0.004324 -0.525810 -0.551098
6.56867 6.90188 14.05324 0.656782 0.056193 -0.667235
7.46710 7.51223 12.50959 0.624596 -0.590899 0.737950
7.42154 5.85768 12.89993 0.133615 -1.738250 -0.447332
-----------------------------------------------------------------------------------
total drift: 0.036103 0.040130 -0.047508
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.4205438422 eV
energy without entropy= -1806.3832795977 energy(sigma->0) = -1806.40812243
d Force = 0.7058694E-01[ 0.705E-01, 0.707E-01] d Energy = 0.7059409E-01-0.715E-05
d Force =-0.1221770E-01[-0.124E-01,-0.120E-01] d Ewald =-0.1221770E-01-0.178E-08
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.58E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 220 -------------------------------------------
--------------------------------------------
Iteration 220( 1) number of electron 1312.0000230 magnetization
--------------------------------------------
Iteration 220( 2) number of electron 1312.0000230 magnetization
--------------------------------------------
Iteration 220( 3) number of electron 1312.0000230 magnetization
--------------------------------------------
Iteration 220( 4) number of electron 1312.0000230 magnetization
--------------------------------------------
Iteration 220( 5) number of electron 1312.0000230 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -536.7543745 -510.7585945 -547.6621853 -5.3907371 -5.0461611 35.8705151
in kB -175.0408489 -166.5633709 -178.5979926 -1.7579721 -1.6456025 11.6977256
external PRESSURE = -173.4007375 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.50 kB
total pressure = -168.90 kB
Total+kin. -170.494 -161.602 -174.612 -2.370 -1.193 11.886
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12570 1.33444 16.78663 0.160185 -0.566601 0.010133
4.13327 1.63250 6.54988 -1.987323 -0.791057 -1.278733
1.37480 3.74473 1.97371 -1.131482 -0.289796 -0.655050
4.15661 4.05846 4.13324 0.991517 0.467342 1.305467
1.77535 1.76856 8.62182 -0.052447 0.924066 0.077559
4.08492 1.03070 14.66429 -0.902336 -0.742359 -1.320993
2.40418 4.12577 10.64578 0.836465 1.037908 -1.719094
4.57240 3.98579 13.02842 0.329728 -0.041631 -0.382170
1.39755 5.47876 16.39091 -1.170577 1.045412 0.620379
4.99804 5.44278 6.83994 -2.591651 1.616235 -1.117492
0.97773 10.60006 2.66117 -0.632198 -0.125163 2.317136
3.99650 10.73566 3.83897 -1.199882 0.996542 -1.829907
2.63359 6.35181 8.69420 0.749703 -2.503559 -0.122893
3.99994 6.59911 15.27435 -0.781646 0.243076 0.460919
1.39387 9.61615 12.04147 1.255130 -0.620281 1.777573
4.21388 9.19038 13.34284 -0.243375 0.347170 -0.747383
1.23989 13.26260 0.27227 -0.179080 1.192835 -1.006080
4.01251 13.25766 5.88018 -1.403452 -0.485877 -0.185846
1.52324 15.85431 2.12312 -0.280305 0.216478 -0.075396
4.09594 16.17183 4.29985 -0.279178 0.079520 -0.404520
1.49045 12.63320 7.77065 -0.653961 -0.236050 -3.150541
3.63624 12.44956 15.00140 -1.624866 -0.900614 -1.460917
1.20735 16.34066 10.87261 -2.832256 2.537925 2.528739
3.82939 15.30073 12.83640 -0.625392 -0.144513 0.233241
6.87319 1.21342 16.74845 0.912805 -0.869948 0.173264
8.16599 2.78286 6.40250 1.800010 -4.782160 -1.319975
7.01206 3.80945 2.00154 -0.556382 0.276797 -0.962351
10.05433 4.15641 4.24531 0.618322 -0.107494 -0.365949
6.64492 1.48603 8.77812 0.906310 -1.019242 1.163174
9.64007 1.56310 14.56413 0.059517 0.080129 -0.357766
7.18919 3.98572 11.03537 0.113079 -0.654654 0.459551
9.98122 4.17257 12.52770 0.277032 0.359097 0.202661
6.73083 6.66308 0.02280 0.716786 -0.271610 0.609459
9.77623 6.67843 6.79510 1.632958 2.677891 -0.155580
6.05618 9.64833 1.45922 -2.107588 -1.497639 0.308429
10.02044 9.58398 5.21299 1.074902 -0.462302 0.478640
7.09498 6.38654 8.93285 -1.785759 1.419693 1.207915
8.98492 7.02958 14.35908 2.065670 -0.075980 0.737023
6.78169 9.00627 11.19189 2.086534 0.147661 0.653947
9.74258 9.99697 12.45108 0.104334 -0.279019 -0.533499
8.04914 13.04851 15.67209 2.409796 1.052602 -0.851409
10.01590 12.21754 6.77289 0.404749 -0.245213 2.690692
6.37621 16.55782 2.34514 -1.483880 0.403158 -1.324178
7.28208 1.58772 4.11766 -1.922464 -0.144210 0.007850
7.09309 13.60811 7.76674 0.352745 -1.780831 1.800269
10.46748 13.17511 13.93497 0.079212 -0.241977 0.304169
6.58132 15.69803 10.38861 0.744060 -0.907103 -0.429021
9.59153 15.91756 12.30854 0.455439 -0.338340 0.021118
12.48509 1.94941 16.77920 0.851577 0.999546 -1.362820
16.02803 1.43639 6.61507 0.284354 -0.106666 0.307474
12.96982 4.36811 2.16952 -0.660773 -0.459728 -1.608097
15.86319 3.83916 4.27530 1.276269 -0.266754 0.295889
13.44083 1.46978 8.94789 1.339360 0.175934 2.343283
15.24551 1.38105 14.75734 -0.714697 -0.498940 0.058828
12.79642 4.42766 10.67365 -0.677721 0.408401 -0.291246
14.98479 4.45591 13.25841 -2.305011 0.691145 0.255593
13.59447 7.26349 1.11757 0.622564 -0.893806 1.182057
15.95884 6.65370 5.90977 4.171864 0.587535 0.216989
12.95739 8.58232 4.06337 0.023178 3.983832 -2.368291
15.87876 9.79902 4.92962 0.540461 -0.298254 -0.990194
12.46386 7.05846 8.59673 -3.918888 2.330917 2.489043
15.51310 6.68376 15.65016 -0.401652 -0.342901 0.226042
12.18790 9.87650 10.26825 -2.315346 0.289991 -2.878781
16.31767 9.70814 14.26833 2.157097 -1.299242 2.265230
13.01018 13.74120 15.98961 1.264087 0.153469 -1.176531
15.55985 12.86801 6.47545 0.218234 0.664049 -0.022121
14.10393 14.92403 1.83916 0.189912 0.870709 -0.583940
16.05404 15.63933 4.31978 0.018978 -0.277867 -1.127921
12.70986 12.95909 8.67638 -0.637972 0.020203 0.356528
15.95801 12.85716 15.13100 0.291201 -0.371972 0.269821
12.74466 15.72293 10.85360 0.362588 0.548314 0.267924
15.55689 15.38965 12.82252 0.333626 -0.031056 -1.046850
0.33870 16.97313 1.02789 3.882949 0.413252 -0.171748
3.19929 3.00448 5.51368 3.756926 -1.153383 -0.584034
2.25522 2.50739 0.79286 -4.012675 -0.422447 0.836643
4.97294 5.57043 4.98732 -1.487051 -2.636061 1.886449
5.55686 2.99009 3.19872 -1.190248 6.894036 -0.461476
2.81880 0.57922 7.54301 0.222543 4.139290 0.316304
0.40434 2.59123 7.48122 0.056276 -3.860797 0.535812
0.91575 1.09876 10.22001 2.073743 -2.434931 -2.750675
3.98600 2.09315 12.98153 1.298242 1.950794 3.140431
3.04052 3.05340 9.23872 -3.825995 -0.944028 1.368964
4.06699 4.69759 14.77757 3.014561 3.300371 -3.312783
6.48980 4.10809 12.84202 -2.849699 -0.740959 -3.222209
3.80170 4.98137 11.63080 -0.717169 -3.938750 1.388738
2.19202 0.49608 15.28494 1.366031 2.500243 1.925569
16.54666 2.37086 15.98743 0.185112 -4.004019 -0.810588
0.42692 4.96788 0.90978 3.845602 -1.196023 -0.671512
4.81679 12.47444 4.30845 -2.997661 -1.134086 2.261518
4.24522 10.17743 1.99420 3.657727 0.759852 2.686470
2.09335 10.81501 4.20441 1.892401 -0.918760 -3.784239
3.25036 5.11289 7.45211 2.546286 3.260003 0.836918
1.46636 5.48754 9.85866 3.704585 -1.082422 -0.724054
3.10493 7.78222 14.06501 4.666391 0.013217 1.177687
4.72249 10.71712 14.65860 -3.504775 -0.000019 -2.335344
5.83307 8.27463 12.68981 -3.135683 4.548034 -1.828735
3.28421 9.89039 11.90843 -1.503869 -2.155004 3.584447
2.90891 6.54645 16.79425 -0.176058 -1.625158 -3.754139
0.31387 6.41623 15.17110 -1.788789 -0.518571 4.473612
3.34282 15.06184 5.60790 3.083785 -1.117536 -2.339888
2.45087 14.64351 0.89971 -3.947604 -0.145920 1.272693
5.13458 0.54508 5.29162 -4.355263 -0.966610 1.293826
5.28136 15.28412 3.14799 -0.475878 3.792759 1.079405
2.75636 0.00805 3.14814 0.337357 -3.823847 0.318912
2.35905 12.28496 6.13529 2.024014 2.967214 2.701242
16.83908 13.64280 7.62810 0.999679 -3.290884 -1.879554
3.09627 13.45369 13.37645 2.170902 1.445798 1.644645
4.92233 16.28705 14.17171 -3.785337 1.278569 -1.771643
4.86400 14.87319 11.14770 0.950921 2.194571 1.754197
2.21412 16.42076 12.53530 1.383104 -2.305290 -2.483110
2.05910 11.95456 16.04407 2.184573 3.618720 0.402839
16.70922 14.03462 16.42611 1.576774 -3.897598 -1.231606
6.17356 16.63736 0.51754 1.150162 3.128534 1.992617
9.55928 2.59838 5.27048 -0.697719 2.904136 4.020081
7.90131 2.31522 1.08801 -5.048814 0.418188 -4.110252
10.90687 5.49808 5.57393 -3.879307 -1.026731 0.440260
11.54354 3.33521 3.09541 0.793757 3.575576 0.244882
8.43501 4.95492 3.12592 0.277510 0.095260 0.311222
8.18514 1.44004 7.69976 -3.175861 2.394994 0.021166
5.29625 2.53505 7.91186 -1.786266 -9.841255 2.750000
5.98746 16.77569 8.90764 2.357686 1.236990 2.560177
8.83054 2.87220 13.43189 4.042797 -0.040372 0.441128
7.17810 2.09501 10.55961 -1.185728 2.842040 -2.624476
10.41265 5.75159 13.71876 -2.958664 -0.774201 -1.093291
11.67377 3.32113 11.87471 -1.225295 3.758377 -0.884777
8.97231 4.70282 11.01686 -2.113568 -2.562027 2.887945
8.15929 0.52623 15.38307 0.560912 3.886515 0.855021
6.13851 4.84010 0.50737 2.487004 2.216397 1.327639
8.95308 7.96095 5.66983 3.797657 0.307867 1.420719
6.46319 7.76003 1.65004 -0.233623 1.165228 -3.361840
10.80071 10.47427 6.66727 -2.629565 1.626127 -2.097877
11.26574 9.37655 3.68570 1.123773 -1.091946 3.905129
8.47330 5.59320 7.82462 1.163733 12.729219 6.525604
5.79144 7.00156 7.72279 1.654536 -3.542645 0.097976
6.13881 5.00022 9.87483 4.283491 -0.037359 1.166627
9.69349 8.94674 14.21312 -0.933420 -1.396664 -2.572297
7.89272 7.70127 10.21541 -3.523206 -0.240442 -0.708795
10.89390 11.70117 12.64906 -2.817506 -0.282203 2.316423
10.59739 9.01169 11.05096 0.979016 3.889886 1.724570
7.91797 10.45886 11.85540 1.491961 -3.935269 -0.069555
8.63145 6.65347 16.33447 -2.960927 0.842089 -1.847400
5.69525 7.35487 15.60494 -2.104367 -3.048180 2.271887
6.71886 2.66774 5.43082 4.131370 -2.663227 -1.860697
5.96396 1.14102 3.00376 2.927095 -5.902430 -0.623027
8.22274 12.01653 7.51459 1.085677 3.286774 -0.715446
5.12343 13.11559 7.61031 1.603427 0.569172 -2.602242
9.08786 14.33941 13.26485 4.283529 1.354847 -1.162574
7.57089 14.23147 9.61934 -3.140277 1.707455 -1.734186
10.64375 0.24173 13.45752 -4.034340 0.167568 0.021543
10.75766 15.36892 10.80518 1.571183 1.737109 3.036750
7.79892 16.72829 11.66645 0.766338 -3.525009 -1.279683
9.76432 12.43680 15.46215 -1.953143 2.086115 -2.972979
14.92320 2.59039 5.48719 3.766004 0.322110 -0.248454
13.57270 3.43324 0.49301 -3.123117 -0.761221 1.858096
16.95087 5.10575 5.28753 -3.635730 0.014126 -0.966951
0.11654 2.79215 3.14783 -0.232129 3.907204 -0.099301
14.55222 4.95041 3.27553 -0.693911 -3.972603 -0.979001
14.96950 0.53936 8.06200 -0.784753 3.741644 -1.400166
13.04136 0.65866 10.65980 0.520068 -2.357449 -2.956736
14.62481 2.52573 13.27856 2.038011 1.673688 2.886664
13.76810 3.39104 9.22898 -2.108770 -1.825610 2.397141
14.33487 5.37053 14.81063 3.243811 0.852556 -1.194657
14.17438 5.35368 11.70558 -1.153033 -4.249431 1.371087
13.58992 0.75134 15.68642 1.483396 3.845843 0.021321
10.82854 2.62308 15.86641 0.702195 -3.192418 -1.190000
12.24318 6.00538 1.66760 4.161283 -0.913405 0.467252
16.88024 8.33712 5.74016 -3.977516 0.374935 -1.701638
14.01786 8.52951 2.48560 -3.168735 -2.565115 0.566152
16.57775 11.57987 5.45161 -3.668975 -1.032134 1.463665
16.25444 9.74337 3.09768 2.548760 1.856073 3.247297
13.96125 9.60016 5.33396 1.523930 -1.402490 -3.212561
10.72907 7.61361 8.16398 -0.453815 -3.514261 -3.663610
11.62649 5.76854 9.82049 3.119014 -2.641702 0.006612
15.03058 8.54243 15.24406 4.060146 -1.140232 -1.510303
12.60493 9.01916 8.58962 -0.824858 0.830107 3.139777
16.92000 11.20078 15.34057 -3.795306 0.311982 -2.410641
0.84671 8.80316 13.65161 -2.195074 3.256231 -1.329486
15.20347 6.41837 0.51265 -2.653746 2.486764 -2.182944
14.84123 14.33736 5.32064 3.534179 -0.552082 0.594855
13.96410 15.19869 16.93281 -1.450001 -2.685947 1.204824
16.95300 0.05700 5.49099 -3.492431 0.019895 0.084483
0.48544 14.74899 3.40936 -0.402540 4.051913 -0.518943
15.00374 16.34912 2.83587 0.289633 -3.408053 1.021505
14.04052 11.94075 7.52549 0.558520 3.628063 0.104950
11.17294 13.54503 7.61853 0.703405 -3.935731 0.281335
11.96181 11.85909 10.15489 2.095342 -1.227166 -3.119418
16.20269 13.58485 13.33394 -1.798046 2.185015 2.797722
13.62591 14.61491 9.41893 -3.516997 -1.054014 1.211774
16.26460 16.78887 14.07861 -3.371503 0.445350 -0.957312
16.34672 15.65606 11.05695 1.862841 0.642795 3.617157
13.54100 15.32739 12.63304 2.464245 0.903843 -3.182176
14.17092 12.39357 15.48331 1.831218 3.630205 -0.041001
12.02683 14.28256 14.40104 -1.291482 -3.077587 1.967002
2.78517 4.86370 2.92434 -0.336541 -2.486502 0.218806
0.66107 12.33059 1.86323 0.586457 0.393514 -0.406977
5.25722 2.11289 15.98010 0.077213 -2.183953 -0.023236
6.02136 3.97175 7.16587 -3.531584 4.525047 -0.184742
0.61822 11.31289 11.92861 4.504725 0.212790 -1.188074
4.66800 13.55864 16.05687 0.175075 0.261668 0.386567
2.13375 15.34700 9.62488 -1.084560 4.996060 1.191762
8.75255 10.78830 4.58404 0.956983 -3.895823 0.381704
8.65660 2.40787 3.14054 -0.479742 -3.049444 -0.173143
7.56398 14.92683 6.49789 1.462378 -2.175124 0.257149
11.91589 0.96202 1.27337 1.781680 -0.189322 -0.533131
12.54203 6.83031 4.65448 -7.050536 4.418208 -2.319244
13.56418 7.36536 10.10000 0.115830 -1.393746 -0.613666
13.63605 9.57999 11.42833 -3.948363 1.523690 0.929598
2.01802 3.93310 15.48709 -0.822320 1.336759 0.315779
0.80392 8.56665 10.61164 0.936620 -0.400137 0.933390
8.30901 4.36400 7.21996 3.387759 -1.781709 -0.767608
6.30922 10.12993 16.65549 -2.902693 -3.006651 -1.201526
8.18201 16.18570 2.72991 -0.223532 -1.378043 -3.437819
7.96787 16.99046 4.91478 -1.432048 2.336228 1.485617
4.06301 7.05146 9.70290 -2.150216 0.063725 -0.279907
1.31357 3.17121 11.79614 2.202027 -1.302298 -0.384517
7.41604 6.79775 13.35147 1.874123 0.965209 1.390354
4.87310 9.23939 5.07608 -1.658858 -0.098237 1.160892
2.03461 9.36728 1.28011 -1.719032 -1.488723 0.376256
15.50589 6.30957 7.96918 0.097235 -0.318572 0.626195
1.59218 7.89352 7.66935 -0.852775 -1.219381 -0.287634
1.01629 10.76741 8.69352 -0.234779 0.799870 -0.513073
2.85094 13.68511 9.02864 3.088982 -6.396874 -2.692892
7.43335 10.75568 2.64621 -1.815710 -0.989049 -2.670257
7.04582 11.97244 0.18877 2.202347 4.711837 1.787523
9.77009 12.84172 4.73786 4.273195 5.763176 0.755904
8.09375 15.13060 16.16794 1.356725 -0.965875 0.548305
15.14008 13.10800 2.18249 0.932262 0.780219 -1.246694
5.32473 9.80703 9.85373 -0.147630 1.039028 0.531781
7.01454 12.78898 13.82244 -0.746050 -2.249176 -0.218209
12.11629 14.73291 2.60567 -0.538177 2.214617 0.749604
11.72562 1.30989 7.69503 0.707221 0.125363 -1.230932
0.09921 4.75000 13.16025 -3.000088 1.544372 1.565619
14.18551 6.67574 4.84458 11.763641 -0.965622 1.316415
15.30563 10.50515 12.58329 -0.478089 0.922255 4.819403
12.78712 8.35328 16.47461 0.927978 0.662187 0.014009
11.62811 12.90084 0.35401 0.237101 0.048081 0.493745
3.25486 5.45129 2.14812 0.620887 0.093172 -0.608273
1.72320 12.44900 2.10150 1.361335 -0.672991 -0.289385
4.61915 2.39717 16.84965 0.174222 -0.237344 -0.327493
2.21425 5.58275 3.49559 -0.448388 0.222612 0.691299
0.30557 11.63229 1.09884 0.342075 -0.961060 -1.103957
5.56648 3.01246 15.45753 0.148568 0.293684 -0.209242
6.09079 8.98414 4.64468 0.770688 0.235526 -0.748338
2.25560 10.11751 0.18962 -0.253408 0.748585 -0.015171
15.02566 7.49004 8.52578 0.683753 -0.317343 -1.072562
2.44769 8.87893 7.41061 0.868493 -0.099513 0.061475
2.05336 10.48827 9.56877 -0.134447 1.008773 -0.837371
3.99950 12.94259 9.11573 0.445829 -1.276966 -0.689466
6.92032 12.02170 2.86766 -0.287942 -0.730870 -0.019236
7.28127 12.56515 1.33166 1.141220 2.588720 0.558700
8.51462 13.23131 4.53322 -0.368640 -0.021141 0.335553
6.97331 15.67159 15.68105 -0.345763 -0.731546 -0.412514
14.44830 12.31268 2.94260 -1.440037 -0.308158 0.878294
5.89160 10.04324 8.65073 0.799566 -0.161963 0.178941
6.85017 13.91752 13.14883 0.286254 0.892714 0.302862
11.95433 13.48881 3.04373 0.624494 -0.485487 -0.015765
10.65256 1.00877 8.42784 0.013918 -0.125142 0.887604
0.30839 5.85211 12.42777 -0.534289 0.349285 -0.200717
13.57669 5.50384 5.15004 3.381052 -1.701809 1.645503
16.01125 10.26351 11.52336 0.843021 -0.725794 -0.441166
11.50838 8.07936 16.35243 -1.137836 -0.736966 0.561336
11.75543 11.56616 0.26216 0.357179 -0.259735 -0.730576
6.94500 4.05858 6.70320 -1.322769 0.499454 -0.794046
6.02353 3.82446 8.24683 0.907028 2.012365 0.523043
5.55220 3.13420 6.62423 -0.110542 2.057369 -1.987249
0.01978 11.48216 12.73963 -0.837103 1.124528 1.853838
1.40420 12.07320 11.96313 0.441190 0.218780 -0.141699
0.07086 11.43916 11.02489 -0.330049 0.413018 -0.924670
5.74353 13.52147 15.75008 -1.231591 0.298043 0.068586
4.28966 14.60738 16.04973 0.048007 -0.526949 -0.192939
4.61260 13.19909 0.09980 -0.072819 0.101520 -0.154115
1.46686 14.61086 9.19341 -2.260894 1.161372 0.487307
2.52569 16.02911 8.84327 -0.128364 0.011291 0.199167
2.98726 14.93341 10.19006 -0.188045 1.699819 1.469744
7.85276 10.27870 4.30074 -0.313370 -1.242152 1.067140
8.47219 11.45145 5.33006 -1.295584 0.017140 1.679267
9.16907 11.39175 3.75631 -0.412724 -1.703451 -0.053068
9.56841 2.37825 3.75428 -0.092685 -0.909395 -0.942544
8.82192 1.83222 2.21229 0.654188 0.250694 0.769282
8.45419 3.47046 3.02017 0.520919 -0.006999 -0.232318
6.92836 15.50021 7.13356 -1.454166 0.626253 1.418873
7.35013 14.05222 5.85063 -0.441258 -0.375277 0.210491
6.95175 15.45630 5.73360 -0.089803 0.097509 -0.143850
12.63232 1.12953 2.11743 -0.484416 -0.092750 -0.503322
10.94514 1.31539 1.50528 -1.174439 0.365449 0.484741
11.90032 16.89639 1.01865 -0.116441 -0.063307 -0.097516
13.00760 6.06220 3.95358 -3.372454 0.210806 -1.444912
12.86590 6.77748 5.73131 -3.032126 0.537177 0.831261
11.44613 6.68657 4.68665 -0.728436 -0.495776 0.066313
14.07742 8.26869 9.96266 1.012466 0.713039 -0.675283
12.90908 7.42723 10.97045 -0.389330 -0.386958 -0.405399
14.23486 6.55235 10.22123 0.812982 -0.861191 0.323846
13.38990 10.09821 12.41149 -0.842830 -0.593691 -1.549101
13.82585 8.57466 11.63963 0.247781 -0.931490 0.973007
14.49695 9.99562 10.98900 -0.014882 0.431204 -1.788040
2.24105 4.22246 14.45730 -0.426303 -0.298589 0.312372
2.88647 3.59309 16.02143 0.287157 -0.146434 0.059978
1.26114 3.17940 15.50674 -0.977998 -0.284392 -0.175736
1.36964 7.62721 10.52261 -0.405556 -0.068476 0.401847
16.73598 8.34958 10.68168 -0.177747 -0.127229 0.032587
1.01946 9.06438 9.65981 -0.425517 -0.577111 0.463125
7.84793 5.12097 6.46206 0.128583 -1.832825 -2.461590
7.69100 4.21388 8.15384 0.262438 -2.169346 0.380031
9.47695 4.52443 7.37528 0.599138 -2.766587 -1.350929
5.63071 11.02635 16.38981 0.369161 -2.464439 -0.262402
7.35622 10.33153 16.42878 0.120143 -1.546401 -0.586056
5.94827 9.29388 16.06715 -0.193501 -0.566170 -0.477943
8.73037 15.97518 1.80582 -0.118433 -0.276356 -0.416700
8.68387 0.00469 3.19453 0.336836 0.136843 -0.665491
8.22950 15.31346 3.36543 0.467293 -0.508070 -0.137435
9.01554 16.91434 4.71910 0.769149 -0.331244 0.529687
7.40375 16.14881 4.49883 0.156142 0.575705 0.657093
7.81010 0.05698 5.97386 0.061967 0.233660 0.646279
4.82728 6.32300 9.82144 0.270444 -0.638580 0.443015
4.45576 7.88024 9.11963 -0.302677 -0.013632 0.237243
3.66823 7.34128 10.68587 0.142190 0.210760 -0.074197
1.42425 2.08871 11.67663 0.335025 0.185224 -0.239355
1.63516 3.34777 12.84350 0.042630 -0.259367 -0.777956
0.28851 3.45262 11.61490 -0.001883 -0.526058 -0.549029
6.56877 6.90191 14.05344 0.655659 0.057117 -0.668789
7.46758 7.51186 12.50934 0.621686 -0.589182 0.738662
7.42148 5.85768 12.90000 0.133369 -1.741719 -0.447519
-----------------------------------------------------------------------------------
total drift: 0.036949 0.038418 -0.046139
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.4913655612 eV
energy without entropy= -1806.4541731864 energy(sigma->0) = -1806.47896810
d Force = 0.7082003E-01[ 0.707E-01, 0.709E-01] d Energy = 0.7082172E-01-0.169E-05
d Force =-0.1248424E-01[-0.127E-01,-0.123E-01] d Ewald =-0.1248392E-01-0.320E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.59E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 221 -------------------------------------------
--------------------------------------------
Iteration 221( 1) number of electron 1312.0000229 magnetization
--------------------------------------------
Iteration 221( 2) number of electron 1312.0000229 magnetization
--------------------------------------------
Iteration 221( 3) number of electron 1312.0000229 magnetization
--------------------------------------------
Iteration 221( 4) number of electron 1312.0000229 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -536.8112899 -510.8144515 -547.7337038 -5.4009794 -5.0714340 35.8278280
in kB -175.0594095 -166.5815864 -178.6213155 -1.7613122 -1.6538442 11.6838050
external PRESSURE = -173.4207705 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.51 kB
total pressure = -168.91 kB
Total+kin. -170.498 -161.600 -174.625 -2.377 -1.199 11.874
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12572 1.33437 16.78664 0.159543 -0.566414 0.010384
4.13323 1.63249 6.54988 -1.984507 -0.789518 -1.276874
1.37476 3.74470 1.97370 -1.130730 -0.289861 -0.654299
4.15660 4.05847 4.13321 0.992790 0.467409 1.305943
1.77535 1.76857 8.62187 -0.052967 0.923847 0.077677
4.08486 1.03069 14.66429 -0.901794 -0.742049 -1.320774
2.40418 4.12573 10.64577 0.837428 1.039725 -1.720397
4.57233 3.98580 13.02837 0.330281 -0.041103 -0.381794
1.39756 5.47875 16.39095 -1.170094 1.044748 0.619059
4.99805 5.44275 6.83990 -2.593461 1.619335 -1.117653
0.97771 10.60008 2.66118 -0.632206 -0.122478 2.316598
3.99651 10.73568 3.83898 -1.201990 0.996017 -1.830419
2.63361 6.35185 8.69421 0.749631 -2.504896 -0.122661
3.99995 6.59914 15.27434 -0.781986 0.242035 0.460031
1.39383 9.61612 12.04144 1.256407 -0.619727 1.778191
4.21389 9.19035 13.34287 -0.243297 0.347610 -0.748791
1.23986 13.26260 0.27225 -0.180414 1.191696 -1.003292
4.01254 13.25765 5.88016 -1.404043 -0.486210 -0.185670
1.52321 15.85431 2.12309 -0.280417 0.214200 -0.074975
4.09586 16.17181 4.29984 -0.279241 0.079794 -0.405261
1.49048 12.63320 7.77059 -0.652882 -0.235203 -3.148627
3.63629 12.44959 15.00139 -1.626976 -0.902277 -1.460922
1.20737 16.34066 10.87261 -2.832602 2.539191 2.526933
3.82933 15.30079 12.83643 -0.625120 -0.145320 0.233195
6.87314 1.21343 16.74846 0.913716 -0.870084 0.172952
8.16600 2.78282 6.40245 1.800408 -4.780339 -1.317443
7.01206 3.80942 2.00151 -0.554710 0.275614 -0.961413
10.05429 4.15641 4.24529 0.619152 -0.107651 -0.365113
6.64487 1.48602 8.77817 0.905342 -1.016565 1.160964
9.64004 1.56314 14.56413 0.059664 0.080063 -0.356917
7.18918 3.98572 11.03538 0.112953 -0.654938 0.459577
9.98126 4.17257 12.52769 0.276410 0.359407 0.203088
6.73084 6.66309 0.02281 0.716735 -0.271505 0.609540
9.77622 6.67848 6.79509 1.629563 2.674620 -0.154571
6.05615 9.64831 1.45925 -2.107696 -1.496763 0.307458
10.02042 9.58398 5.21305 1.076417 -0.463020 0.478287
7.09498 6.38656 8.93292 -1.784681 1.417936 1.205505
8.98488 7.02956 14.35911 2.066164 -0.076360 0.736834
6.78171 9.00626 11.19188 2.085121 0.148222 0.654615
9.74261 9.99693 12.45103 0.103662 -0.278526 -0.533259
8.04915 13.04851 15.67214 2.410666 1.053209 -0.852963
10.01590 12.21756 6.77299 0.403900 -0.245538 2.688206
6.37618 16.55781 2.34514 -1.482299 0.403053 -1.324291
7.28209 1.58774 4.11767 -1.921727 -0.146279 0.007155
7.09307 13.60804 7.76676 0.352460 -1.780069 1.799325
10.46751 13.17515 13.93492 0.079784 -0.241963 0.305592
6.58136 15.69807 10.38860 0.744250 -0.907323 -0.428005
9.59150 15.91753 12.30856 0.455854 -0.338291 0.022037
12.48509 1.94941 16.77917 0.851382 0.998547 -1.362164
16.02806 1.43637 6.61504 0.284947 -0.107639 0.306638
12.96979 4.36809 2.16949 -0.660577 -0.460101 -1.608100
15.86318 3.83916 4.27532 1.276622 -0.266422 0.296506
13.44085 1.46976 8.94786 1.339277 0.175954 2.342745
15.24551 1.38104 14.75730 -0.715574 -0.498670 0.059240
12.79642 4.42771 10.67365 -0.678385 0.408126 -0.291489
14.98476 4.45589 13.25842 -2.305555 0.690342 0.256033
13.59453 7.26351 1.11760 0.622005 -0.893250 1.182236
15.95889 6.65376 5.90980 4.168933 0.586124 0.212849
12.95740 8.58237 4.06343 0.024420 3.977854 -2.366241
15.87881 9.79897 4.92964 0.539668 -0.297328 -0.991917
12.46378 7.05851 8.59672 -3.917393 2.330790 2.489982
15.51312 6.68377 15.65013 -0.401996 -0.342431 0.226535
12.18789 9.87651 10.26822 -2.315413 0.288728 -2.878381
16.31772 9.70812 14.26831 2.156875 -1.298275 2.265657
13.01019 13.74119 15.98959 1.264519 0.154320 -1.173858
15.55986 12.86798 6.47544 0.218491 0.665290 -0.023474
14.10397 14.92402 1.83913 0.188492 0.868495 -0.582663
16.05406 15.63932 4.31982 0.017478 -0.278691 -1.130505
12.70982 12.95910 8.67642 -0.636620 0.019711 0.355659
15.95797 12.85715 15.13099 0.291485 -0.371325 0.272257
12.74468 15.72292 10.85360 0.362422 0.548257 0.268685
15.55689 15.38966 12.82253 0.333985 -0.031099 -1.046748
0.33873 16.97314 1.02792 3.883256 0.414084 -0.172710
3.19936 3.00452 5.51370 3.756569 -1.153909 -0.584124
2.25513 2.50737 0.79281 -4.012349 -0.422738 0.836480
4.97292 5.57032 4.98734 -1.487330 -2.635614 1.884907
5.55679 2.99018 3.19876 -1.189183 6.891116 -0.461698
2.81881 0.57926 7.54300 0.222978 4.139231 0.316008
0.40435 2.59114 7.48128 0.056455 -3.860380 0.535791
0.91572 1.09872 10.21999 2.073433 -2.433117 -2.749994
3.98601 2.09316 12.98158 1.297815 1.950650 3.140418
3.04048 3.05338 9.23876 -3.825826 -0.944111 1.368649
4.06701 4.69772 14.77754 3.013704 3.299899 -3.312312
6.48973 4.10809 12.84198 -2.849600 -0.741070 -3.222185
3.80165 4.98136 11.63085 -0.716938 -3.939213 1.388622
2.19205 0.49608 15.28493 1.366341 2.500265 1.925466
16.54674 2.37082 15.98739 0.185287 -4.004337 -0.810335
0.42698 4.96788 0.90978 3.845395 -1.196224 -0.671218
4.81676 12.47448 4.30851 -2.996878 -1.133372 2.261915
4.24520 10.17749 1.99427 3.658455 0.759757 2.686266
2.09337 10.81502 4.20435 1.893506 -0.918793 -3.782311
3.25036 5.11295 7.45210 2.546494 3.259550 0.836711
1.46640 5.48755 9.85868 3.704309 -1.083155 -0.723679
3.10500 7.78224 14.06500 4.666472 0.013219 1.178014
4.72249 10.71718 14.65863 -3.504496 0.000417 -2.335287
5.83300 8.27475 12.68972 -3.133297 4.545778 -1.827453
3.28420 9.89039 11.90845 -1.504070 -2.155198 3.584340
2.90890 6.54638 16.79416 -0.175906 -1.625075 -3.753685
0.31387 6.41623 15.17122 -1.788792 -0.518391 4.471737
3.34289 15.06188 5.60787 3.083588 -1.117496 -2.339808
2.45088 14.64344 0.89973 -3.946646 -0.143729 1.272255
5.13450 0.54516 5.29162 -4.355127 -0.966255 1.293934
5.28138 15.28418 3.14796 -0.475857 3.792439 1.079427
2.75639 0.00796 3.14805 0.337740 -3.822971 0.319470
2.35903 12.28499 6.13533 2.024441 2.966857 2.699960
16.83906 13.64273 7.62809 0.999321 -3.290380 -1.879326
3.09628 13.45374 13.37646 2.170935 1.447040 1.643570
4.92232 16.28713 14.17165 -3.786061 1.278282 -1.771630
4.86404 14.87321 11.14777 0.950866 2.194884 1.754026
2.21412 16.42072 12.53524 1.383657 -2.305113 -2.481907
2.05913 11.95458 16.04409 2.185005 3.618241 0.401424
16.70928 14.03456 16.42610 1.576069 -3.896660 -1.233342
6.17358 16.63744 0.51751 1.149925 3.128360 1.992636
9.55922 2.59840 5.27059 -0.697486 2.904296 4.016589
7.90126 2.31525 1.08791 -5.048814 0.418924 -4.108487
10.90682 5.49807 5.57388 -3.882153 -1.029903 0.440945
11.54353 3.33524 3.09540 0.792350 3.576013 0.245222
8.43503 4.95492 3.12596 0.278030 0.095041 0.311737
8.18514 1.44011 7.69983 -3.175748 2.394425 0.020669
5.29625 2.53490 7.91190 -1.781802 -9.835633 2.745207
5.98751 16.77582 8.90762 2.357302 1.235351 2.560935
8.83055 2.87222 13.43193 4.042831 -0.040585 0.440863
7.17808 2.09504 10.55960 -1.186005 2.841574 -2.624713
10.41264 5.75161 13.71875 -2.958296 -0.774503 -1.093419
11.67379 3.32118 11.87471 -1.225276 3.758321 -0.884848
8.97229 4.70277 11.01685 -2.113505 -2.561865 2.888153
8.15933 0.52630 15.38307 0.560687 3.885828 0.854816
6.13854 4.84010 0.50740 2.487490 2.216076 1.328452
8.95305 7.96091 5.66985 3.797850 0.308047 1.421061
6.46321 7.76006 1.65002 -0.233444 1.164643 -3.361751
10.80068 10.47430 6.66721 -2.629202 1.625948 -2.096727
11.26573 9.37654 3.68566 1.123067 -1.091361 3.905524
8.47323 5.59333 7.82472 1.157573 12.703465 6.512814
5.79144 7.00148 7.72281 1.655138 -3.542058 0.098601
6.13878 5.00024 9.87488 4.284142 -0.037015 1.166261
9.69348 8.94669 14.21315 -0.933450 -1.396852 -2.572139
7.89270 7.70128 10.21542 -3.523050 -0.241194 -0.709166
10.89392 11.70117 12.64909 -2.817387 -0.282129 2.315848
10.59738 9.01174 11.05095 0.979130 3.889740 1.724505
7.91797 10.45880 11.85534 1.492178 -3.935137 -0.069399
8.63147 6.65345 16.33441 -2.961130 0.842295 -1.847241
5.69523 7.35481 15.60492 -2.104310 -3.048205 2.272409
6.71894 2.66773 5.43084 4.130395 -2.663766 -1.861563
5.96405 1.14087 3.00369 2.926011 -5.897525 -0.621790
8.22280 12.01648 7.51453 1.085704 3.286747 -0.714623
5.12342 13.11560 7.61028 1.604804 0.568997 -2.602676
9.08790 14.33951 13.26484 4.282836 1.354995 -1.163053
7.57087 14.23145 9.61942 -3.140149 1.707889 -1.734133
10.64371 0.24176 13.45749 -4.034504 0.167171 0.021171
10.75769 15.36887 10.80529 1.571219 1.737249 3.035897
7.79890 16.72823 11.66644 0.765940 -3.524894 -1.280249
9.76424 12.43686 15.46207 -1.952557 2.085755 -2.972592
14.92330 2.59036 5.48717 3.765802 0.322599 -0.248235
13.57266 3.43318 0.49298 -3.122743 -0.759929 1.858340
16.95084 5.10571 5.28755 -3.634072 0.011727 -0.967351
0.11663 2.79213 3.14790 -0.232139 3.907453 -0.100251
14.55222 4.95029 3.27550 -0.693687 -3.973170 -0.978967
14.96949 0.53934 8.06194 -0.785008 3.741749 -1.399404
13.04135 0.65861 10.65975 0.520116 -2.357593 -2.956642
14.62485 2.52577 13.27869 2.038044 1.673525 2.886064
13.76801 3.39106 9.22893 -2.108251 -1.825945 2.397325
14.33496 5.37053 14.81066 3.243696 0.852511 -1.195202
14.17440 5.35368 11.70558 -1.153084 -4.249800 1.371488
13.58985 0.75146 15.68641 1.484475 3.845356 0.020415
10.82856 2.62304 15.86646 0.701848 -3.191863 -1.190680
12.24320 6.00539 1.66764 4.161306 -0.913758 0.466502
16.88018 8.33707 5.74015 -3.976670 0.375566 -1.700845
14.01779 8.52959 2.48563 -3.168288 -2.565573 0.564875
16.57767 11.57993 5.45161 -3.668365 -1.032597 1.464687
16.25443 9.74340 3.09775 2.548109 1.854593 3.248083
13.96128 9.60009 5.33395 1.523482 -1.400893 -3.212048
10.72903 7.61357 8.16396 -0.453245 -3.513950 -3.663464
11.62653 5.76846 9.82049 3.118989 -2.641312 0.006574
15.03066 8.54244 15.24405 4.060057 -1.140840 -1.510450
12.60493 9.01917 8.58963 -0.824934 0.829660 3.139975
16.91993 11.20080 15.34057 -3.794692 0.311216 -2.411577
0.84672 8.80317 13.65157 -2.195217 3.255936 -1.329326
15.20340 6.41840 0.51258 -2.653159 2.486631 -2.182532
14.84127 14.33732 5.32065 3.534056 -0.552230 0.596079
13.96408 15.19865 16.93293 -1.449487 -2.684683 1.202080
16.95296 0.05702 5.49099 -3.491741 0.020651 0.085461
0.48543 14.74909 3.40939 -0.401345 4.051500 -0.518847
15.00377 16.34902 2.83584 0.290574 -3.405985 1.022126
14.04047 11.94083 7.52551 0.557912 3.627573 0.105838
11.17295 13.54497 7.61850 0.702916 -3.935547 0.282215
11.96190 11.85912 10.15491 2.095036 -1.226910 -3.119637
16.20269 13.58491 13.33400 -1.798228 2.185352 2.796127
13.62582 14.61488 9.41891 -3.517059 -1.053862 1.212181
16.26452 16.78890 14.07854 -3.371265 0.445400 -0.957247
16.34671 15.65614 11.05696 1.862299 0.642337 3.617613
13.54102 15.32746 12.63296 2.463837 0.903462 -3.182237
14.17092 12.39361 15.48333 1.831317 3.629460 -0.042294
12.02679 14.28253 14.40106 -1.291928 -3.077255 1.965298
2.78523 4.86364 2.92437 -0.337833 -2.483116 0.216660
0.66119 12.33062 1.86323 0.588145 0.390521 -0.409761
5.25724 2.11283 15.98010 0.075147 -2.182045 -0.021623
6.02135 3.97195 7.16580 -3.539649 4.517213 -0.179861
0.61833 11.31291 11.92860 4.506509 0.213554 -1.191468
4.66795 13.55863 16.05679 0.176487 0.265114 0.389522
2.13372 15.34712 9.62492 -1.082290 4.997277 1.196083
8.75260 10.78818 4.58409 0.958350 -3.895049 0.377844
8.65663 2.40778 3.14047 -0.478271 -3.047670 -0.172253
7.56401 14.92676 6.49787 1.457143 -2.172996 0.254368
11.91594 0.96203 1.27335 1.783723 -0.189878 -0.533282
12.54182 6.83029 4.65441 -7.046873 4.409185 -2.311138
13.56420 7.36533 10.10005 0.110920 -1.396307 -0.613220
13.63601 9.57997 11.42831 -3.951120 1.526509 0.932689
2.01801 3.93308 15.48702 -0.824343 1.338073 0.317518
0.80388 8.56665 10.61169 0.935924 -0.403382 0.931855
8.30910 4.36396 7.21996 3.390127 -1.769162 -0.761873
6.30922 10.12983 16.65547 -2.903689 -3.003342 -1.200335
8.18201 16.18576 2.72987 -0.224212 -1.380926 -3.439890
7.96786 16.99036 4.91488 -1.433203 2.339121 1.482919
4.06303 7.05142 9.70295 -2.152937 0.064744 -0.279981
1.31368 3.17125 11.79607 2.202650 -1.302958 -0.380591
7.41600 6.79769 13.35151 1.875701 0.968356 1.390225
4.87316 9.23940 5.07603 -1.659402 -0.097881 1.161378
2.03465 9.36724 1.28019 -1.718683 -1.487690 0.374049
15.50586 6.30953 7.96919 0.096000 -0.314758 0.627460
1.59218 7.89351 7.66934 -0.851828 -1.218784 -0.287355
1.01626 10.76740 8.69349 -0.231641 0.799617 -0.510518
2.85101 13.68507 9.02861 3.094670 -6.399772 -2.689375
7.43335 10.75570 2.64620 -1.815226 -0.985146 -2.668023
7.04583 11.97248 0.18875 2.199391 4.706140 1.787658
9.77012 12.84174 4.73789 4.271520 5.759619 0.756435
8.09373 15.13064 16.16794 1.355787 -0.966006 0.547828
15.14006 13.10800 2.18240 0.933774 0.781855 -1.247661
5.32467 9.80702 9.85376 -0.146320 1.038822 0.530077
7.01459 12.78895 13.82247 -0.745487 -2.249727 -0.218379
12.11626 14.73294 2.60564 -0.538466 2.215000 0.749109
11.72563 1.30994 7.69501 0.705822 0.125222 -1.229438
0.09919 4.75005 13.16028 -2.995836 1.542296 1.563850
14.18562 6.67572 4.84461 11.753282 -0.965719 1.318522
15.30569 10.50516 12.58332 -0.480955 0.923015 4.820220
12.78714 8.35325 16.47462 0.927625 0.662263 0.014023
11.62815 12.90086 0.35399 0.236945 0.046331 0.493023
3.25466 5.45147 2.14805 0.620161 0.091145 -0.605834
1.72353 12.44889 2.10134 1.359838 -0.674298 -0.290551
4.61916 2.39703 16.84982 0.175931 -0.237680 -0.330417
2.21414 5.58268 3.49559 -0.447137 0.220978 0.690558
0.30610 11.63192 1.09869 0.344148 -0.958214 -1.101660
5.56641 3.01244 15.45748 0.148024 0.292529 -0.208024
6.09076 8.98417 4.64446 0.771582 0.235246 -0.748672
2.25537 10.11774 0.18973 -0.253462 0.746934 -0.013707
15.02578 7.49028 8.52579 0.684888 -0.321018 -1.073667
2.44782 8.87886 7.41066 0.867787 -0.099876 0.061532
2.05369 10.48852 9.56867 -0.137984 1.008272 -0.839275
3.99970 12.94221 9.11548 0.438803 -1.275015 -0.690903
6.92024 12.02190 2.86756 -0.286664 -0.734108 -0.019571
7.28137 12.56553 1.33150 1.140454 2.586771 0.556962
8.51463 13.23126 4.53322 -0.369099 -0.020965 0.335705
6.97315 15.67125 15.68097 -0.345491 -0.730887 -0.412134
14.44836 12.31266 2.94248 -1.441552 -0.309277 0.879410
5.89161 10.04326 8.65070 0.798511 -0.162282 0.180686
6.84985 13.91736 13.14876 0.286115 0.893222 0.302866
11.95445 13.48880 3.04365 0.624483 -0.485709 -0.015898
10.65262 1.00844 8.42784 0.014990 -0.125019 0.886818
0.30802 5.85223 12.42772 -0.533815 0.348473 -0.200511
13.57731 5.50351 5.15050 3.375764 -1.690204 1.641209
16.01135 10.26351 11.52357 0.844338 -0.726711 -0.444426
11.50848 8.07902 16.35235 -1.137748 -0.737086 0.561170
11.75571 11.56616 0.26194 0.356707 -0.258542 -0.730343
6.94462 4.05855 6.70285 -1.312960 0.501430 -0.795474
6.02331 3.82498 8.24688 0.905441 2.008304 0.519108
5.55222 3.13465 6.62370 -0.112211 2.056557 -1.980487
0.02030 11.48249 12.73973 -0.840671 1.124484 1.857813
1.40440 12.07321 11.96300 0.440957 0.217246 -0.142364
0.07081 11.43940 11.02502 -0.330100 0.412705 -0.924367
5.74355 13.52158 15.75009 -1.232390 0.298167 0.068379
4.28950 14.60744 16.04997 0.049024 -0.529613 -0.193530
4.61261 13.19894 0.09972 -0.072839 0.101693 -0.155086
1.46657 14.61115 9.19345 -2.255263 1.161512 0.487982
2.52579 16.02935 8.84335 -0.129821 0.009147 0.200901
2.98730 14.93401 10.19063 -0.194570 1.698446 1.461568
7.85271 10.27862 4.30112 -0.314854 -1.242544 1.063263
8.47205 11.45121 5.32998 -1.295657 0.022137 1.683490
9.16909 11.39167 3.75639 -0.412825 -1.703328 -0.053506
9.56843 2.37801 3.75424 -0.092616 -0.910333 -0.941473
8.82203 1.83195 2.21231 0.653384 0.252722 0.769451
8.45466 3.47058 3.02051 0.517860 -0.008986 -0.235666
6.92826 15.50015 7.13361 -1.452199 0.623428 1.416095
7.35011 14.05190 5.85073 -0.441231 -0.371819 0.212393
6.95164 15.45633 5.73346 -0.086378 0.094186 -0.139878
12.63250 1.12950 2.11742 -0.486104 -0.092945 -0.504852
10.94524 1.31560 1.50510 -1.175251 0.365436 0.485534
11.90032 16.89636 1.01859 -0.116654 -0.062065 -0.097019
13.00707 6.06197 3.95315 -3.367939 0.216667 -1.433713
12.86522 6.77781 5.73165 -3.029104 0.535866 0.817430
11.44581 6.68648 4.68682 -0.722437 -0.493454 0.061844
14.07742 8.26853 9.96264 1.014292 0.716894 -0.675109
12.90888 7.42718 10.97036 -0.387983 -0.385863 -0.405858
14.23473 6.55226 10.22140 0.813537 -0.861502 0.323421
13.38953 10.09822 12.41147 -0.839967 -0.593729 -1.550944
13.82613 8.57486 11.63991 0.247422 -0.935748 0.972290
14.49669 9.99564 10.98882 -0.011030 0.433838 -1.787464
2.24091 4.22259 14.45729 -0.425033 -0.298588 0.311383
2.88636 3.59320 16.02152 0.288412 -0.147097 0.059439
1.26111 3.17942 15.50666 -0.977707 -0.284360 -0.175688
1.36970 7.62725 10.52226 -0.406524 -0.067586 0.403989
16.73592 8.34943 10.68158 -0.176130 -0.126807 0.032745
1.01949 9.06419 9.65982 -0.425594 -0.574287 0.461803
7.84766 5.12066 6.46129 0.135675 -1.833151 -2.449210
7.69083 4.21298 8.15393 0.270476 -2.160016 0.373382
9.47769 4.52392 7.37485 0.584628 -2.760125 -1.348474
5.63031 11.02603 16.38950 0.373592 -2.464125 -0.259901
7.35623 10.33125 16.42848 0.119123 -1.544450 -0.585104
5.94812 9.29362 16.06737 -0.192434 -0.565125 -0.477789
8.73043 15.97521 1.80578 -0.119650 -0.276494 -0.415970
8.68411 0.00458 3.19430 0.337418 0.139915 -0.661815
8.22951 15.31348 3.36532 0.467194 -0.508101 -0.136889
9.01553 16.91424 4.71941 0.769858 -0.331802 0.527907
7.40360 16.14887 4.49888 0.156366 0.574510 0.656157
7.80998 0.05699 5.97389 0.061307 0.233535 0.648069
4.82727 6.32303 9.82152 0.272104 -0.640472 0.443159
4.45569 7.88002 9.11940 -0.302101 -0.012252 0.238225
3.66815 7.34119 10.68593 0.142922 0.211475 -0.075198
1.42424 2.08870 11.67677 0.334091 0.185192 -0.240688
1.63558 3.34748 12.84343 0.040789 -0.257155 -0.777630
0.28869 3.45269 11.61480 -0.004885 -0.525125 -0.548335
6.56887 6.90194 14.05363 0.654452 0.058050 -0.670280
7.46806 7.51148 12.50910 0.618784 -0.587375 0.739321
7.42142 5.85769 12.90007 0.133140 -1.745206 -0.447686
-----------------------------------------------------------------------------------
total drift: 0.037368 0.040389 -0.049810
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.5624048549 eV
energy without entropy= -1806.5259040221 energy(sigma->0) = -1806.55023791
d Force = 0.7105383E-01[ 0.710E-01, 0.711E-01] d Energy = 0.7103929E-01 0.145E-04
d Force =-0.1276205E-01[-0.130E-01,-0.126E-01] d Ewald =-0.1276185E-01-0.198E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.59E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 222 -------------------------------------------
--------------------------------------------
Iteration 222( 1) number of electron 1312.0000228 magnetization
--------------------------------------------
Iteration 222( 2) number of electron 1312.0000227 magnetization
--------------------------------------------
Iteration 222( 3) number of electron 1312.0000228 magnetization
--------------------------------------------
Iteration 222( 4) number of electron 1312.0000228 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -536.9084756 -510.9384847 -547.8458968 -5.4075043 -5.0967974 35.8047587
in kB -175.0911028 -166.6220349 -178.6579027 -1.7634400 -1.6621155 11.6762818
external PRESSURE = -173.4570135 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.53 kB
total pressure = -168.93 kB
Total+kin. -170.514 -161.620 -174.651 -2.383 -1.205 11.868
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12573 1.33431 16.78666 0.158828 -0.566660 0.010979
4.13318 1.63248 6.54989 -1.981527 -0.788042 -1.274879
1.37472 3.74467 1.97370 -1.129939 -0.289982 -0.653714
4.15658 4.05848 4.13318 0.994438 0.467054 1.306259
1.77535 1.76858 8.62192 -0.053395 0.923806 0.077183
4.08481 1.03068 14.66430 -0.901350 -0.741895 -1.320629
2.40419 4.12569 10.64575 0.838884 1.041559 -1.722087
4.57227 3.98582 13.02832 0.330815 -0.040574 -0.381323
1.39757 5.47874 16.39100 -1.169442 1.044559 0.617915
4.99807 5.44273 6.83986 -2.595000 1.622345 -1.117863
0.97770 10.60010 2.66119 -0.632390 -0.117919 2.315032
3.99653 10.73571 3.83898 -1.204966 0.995478 -1.830963
2.63364 6.35189 8.69422 0.749483 -2.506130 -0.122438
3.99996 6.59917 15.27434 -0.782324 0.241026 0.459306
1.39378 9.61608 12.04141 1.257807 -0.619093 1.778879
4.21390 9.19031 13.34290 -0.243206 0.348358 -0.749907
1.23983 13.26259 0.27223 -0.182608 1.189793 -0.998573
4.01257 13.25764 5.88013 -1.404699 -0.486484 -0.186319
1.52318 15.85431 2.12306 -0.280485 0.210678 -0.074706
4.09578 16.17178 4.29983 -0.279741 0.080065 -0.406318
1.49050 12.63320 7.77054 -0.654802 -0.234065 -3.147882
3.63633 12.44961 15.00139 -1.629766 -0.903939 -1.460187
1.20738 16.34067 10.87262 -2.833813 2.539881 2.527820
3.82927 15.30084 12.83646 -0.624965 -0.146552 0.233189
6.87309 1.21344 16.74848 0.914781 -0.870303 0.172894
8.16600 2.78278 6.40241 1.801331 -4.778720 -1.314865
7.01206 3.80940 2.00148 -0.553366 0.274976 -0.960622
10.05425 4.15641 4.24526 0.619883 -0.107510 -0.364245
6.64482 1.48600 8.77821 0.904232 -1.013732 1.158536
9.64001 1.56318 14.56412 0.059626 0.079835 -0.356285
7.18918 3.98573 11.03539 0.112821 -0.655234 0.459607
9.98130 4.17257 12.52768 0.275924 0.359650 0.203311
6.73084 6.66309 0.02281 0.716234 -0.271639 0.609695
9.77622 6.67853 6.79509 1.626837 2.671342 -0.153275
6.05612 9.64829 1.45928 -2.107887 -1.495535 0.306605
10.02041 9.58398 5.21311 1.077796 -0.463563 0.477879
7.09497 6.38657 8.93300 -1.783576 1.416084 1.203066
8.98484 7.02955 14.35914 2.066581 -0.076739 0.736646
6.78172 9.00625 11.19187 2.083614 0.148774 0.655397
9.74263 9.99689 12.45098 0.103081 -0.277772 -0.532974
8.04917 13.04851 15.67219 2.410960 1.053946 -0.853996
10.01590 12.21758 6.77310 0.403165 -0.245567 2.685428
6.37615 16.55781 2.34514 -1.480758 0.402795 -1.324202
7.28210 1.58776 4.11768 -1.920571 -0.148623 0.006422
7.09305 13.60796 7.76677 0.352458 -1.779368 1.798937
10.46755 13.17519 13.93486 0.080707 -0.241657 0.307133
6.58140 15.69811 10.38859 0.744342 -0.907554 -0.427000
9.59148 15.91749 12.30858 0.456333 -0.338482 0.022739
12.48509 1.94942 16.77913 0.851237 0.997233 -1.361183
16.02810 1.43635 6.61502 0.285549 -0.109332 0.305940
12.96976 4.36807 2.16946 -0.660713 -0.460797 -1.607829
15.86318 3.83915 4.27534 1.276648 -0.266486 0.297204
13.44088 1.46974 8.94783 1.338938 0.175777 2.341924
15.24550 1.38104 14.75726 -0.716276 -0.498593 0.059587
12.79641 4.42776 10.67364 -0.679009 0.407652 -0.292141
14.98474 4.45587 13.25843 -2.305191 0.689934 0.256360
13.59459 7.26353 1.11762 0.621609 -0.892466 1.182338
15.95893 6.65381 5.90983 4.166827 0.585837 0.210458
12.95742 8.58242 4.06348 0.025410 3.973289 -2.364907
15.87886 9.79893 4.92965 0.539328 -0.295941 -0.994877
12.46370 7.05856 8.59671 -3.915328 2.330051 2.489527
15.51314 6.68378 15.65010 -0.402157 -0.341718 0.226978
12.18787 9.87653 10.26819 -2.315734 0.287743 -2.878293
16.31778 9.70811 14.26829 2.156934 -1.296878 2.266809
13.01021 13.74118 15.98956 1.265675 0.155372 -1.170720
15.55986 12.86796 6.47543 0.218707 0.666917 -0.025535
14.10400 14.92401 1.83910 0.187560 0.864857 -0.581269
16.05408 15.63930 4.31986 0.015754 -0.279859 -1.133851
12.70978 12.95911 8.67645 -0.635021 0.019376 0.354710
15.95794 12.85713 15.13097 0.291719 -0.370153 0.275705
12.74470 15.72291 10.85359 0.362333 0.548541 0.269300
15.55690 15.38966 12.82254 0.334302 -0.031708 -1.046301
0.33875 16.97314 1.02796 3.883254 0.415331 -0.173844
3.19943 3.00457 5.51373 3.756158 -1.154428 -0.584051
2.25504 2.50736 0.79276 -4.011948 -0.422852 0.836525
4.97291 5.57022 4.98737 -1.487718 -2.635196 1.883605
5.55671 2.99028 3.19880 -1.189557 6.888701 -0.460950
2.81883 0.57930 7.54299 0.223541 4.139517 0.315633
0.40436 2.59105 7.48135 0.056686 -3.859736 0.535665
0.91569 1.09867 10.21996 2.073924 -2.433473 -2.749257
3.98603 2.09317 12.98162 1.297434 1.950484 3.140249
3.04045 3.05335 9.23879 -3.825501 -0.944260 1.367978
4.06703 4.69785 14.77752 3.012860 3.299164 -3.311788
6.48966 4.10808 12.84194 -2.849228 -0.741114 -3.222090
3.80160 4.98134 11.63090 -0.716314 -3.939079 1.388282
2.19209 0.49607 15.28491 1.366568 2.500288 1.925400
16.54682 2.37078 15.98735 0.185165 -4.004521 -0.810000
0.42705 4.96787 0.90979 3.844504 -1.196383 -0.670550
4.81672 12.47452 4.30857 -2.996290 -1.132573 2.262779
4.24517 10.17754 1.99433 3.659139 0.759299 2.685990
2.09340 10.81502 4.20430 1.895096 -0.918961 -3.779912
3.25036 5.11300 7.45210 2.546751 3.259134 0.836364
1.46644 5.48756 9.85870 3.703637 -1.083340 -0.723817
3.10507 7.78227 14.06499 4.666280 0.013187 1.178105
4.72248 10.71724 14.65866 -3.504262 0.000561 -2.335651
5.83293 8.27486 12.68964 -3.130877 4.543525 -1.826392
3.28420 9.89039 11.90847 -1.504472 -2.155670 3.584377
2.90889 6.54632 16.79407 -0.175766 -1.624613 -3.752519
0.31388 6.41622 15.17133 -1.789100 -0.518485 4.470843
3.34295 15.06193 5.60784 3.083663 -1.117570 -2.339817
2.45088 14.64336 0.89975 -3.945665 -0.140942 1.272068
5.13443 0.54523 5.29163 -4.355352 -0.965935 1.294462
5.28139 15.28423 3.14792 -0.475699 3.791745 1.079557
2.75642 0.00787 3.14797 0.338191 -3.821837 0.320447
2.35901 12.28503 6.13537 2.024978 2.966781 2.700173
16.83905 13.64267 7.62808 0.999469 -3.290311 -1.879094
3.09629 13.45379 13.37647 2.171119 1.448416 1.642446
4.92231 16.28721 14.17159 -3.786896 1.278156 -1.771590
4.86407 14.87323 11.14785 0.950562 2.195360 1.753523
2.21412 16.42068 12.53518 1.383887 -2.304920 -2.481592
2.05917 11.95459 16.04412 2.185987 3.617828 0.399459
16.70934 14.03450 16.42610 1.575133 -3.895904 -1.235308
6.17361 16.63751 0.51747 1.149544 3.128014 1.992571
9.55916 2.59842 5.27070 -0.697363 2.903854 4.013587
7.90121 2.31527 1.08781 -5.048556 0.418861 -4.107178
10.90678 5.49806 5.57383 -3.882602 -1.030426 0.443002
11.54353 3.33527 3.09539 0.792708 3.576349 0.244846
8.43504 4.95492 3.12599 0.278299 0.093371 0.311784
8.18514 1.44018 7.69991 -3.175689 2.393795 0.020244
5.29625 2.53475 7.91195 -1.777991 -9.831923 2.741705
5.98756 16.77595 8.90761 2.357128 1.233826 2.561778
8.83055 2.87225 13.43198 4.042838 -0.040778 0.440620
7.17805 2.09507 10.55959 -1.186342 2.841190 -2.625094
10.41262 5.75162 13.71874 -2.957842 -0.774762 -1.093495
11.67381 3.32122 11.87470 -1.225326 3.758231 -0.884755
8.97226 4.70271 11.01684 -2.113364 -2.561469 2.888179
8.15937 0.52637 15.38308 0.560629 3.885648 0.854531
6.13857 4.84010 0.50743 2.487520 2.216585 1.328166
8.95302 7.96087 5.66986 3.798476 0.308056 1.421300
6.46322 7.76010 1.65000 -0.233152 1.163745 -3.361362
10.80065 10.47433 6.66714 -2.628626 1.625471 -2.095561
11.26573 9.37653 3.68563 1.122662 -1.091350 3.906465
8.47316 5.59346 7.82481 1.151679 12.678372 6.500592
5.79143 7.00141 7.72283 1.655684 -3.541376 0.099159
6.13876 5.00025 9.87493 4.284731 -0.036605 1.165748
9.69346 8.94665 14.21318 -0.933464 -1.397128 -2.572056
7.89267 7.70130 10.21544 -3.522668 -0.241887 -0.709622
10.89395 11.70118 12.64912 -2.817329 -0.282256 2.315149
10.59737 9.01179 11.05093 0.979109 3.889411 1.724317
7.91796 10.45873 11.85527 1.492454 -3.935136 -0.069326
8.63149 6.65342 16.33436 -2.960941 0.842533 -1.847014
5.69522 7.35476 15.60490 -2.104028 -3.047858 2.272491
6.71903 2.66773 5.43085 4.128264 -2.663569 -1.862474
5.96413 1.14073 3.00363 2.924518 -5.892451 -0.620560
8.22286 12.01642 7.51447 1.085882 3.286841 -0.713723
5.12341 13.11561 7.61024 1.604816 0.568656 -2.601724
9.08794 14.33962 13.26484 4.282113 1.355065 -1.163724
7.57085 14.23143 9.61950 -3.140220 1.708342 -1.734366
10.64368 0.24178 13.45745 -4.034619 0.167032 0.021023
10.75771 15.36883 10.80540 1.571229 1.737387 3.035138
7.79889 16.72817 11.66643 0.765716 -3.524741 -1.280745
9.76417 12.43691 15.46199 -1.951715 2.085065 -2.971922
14.92340 2.59033 5.48716 3.765367 0.323594 -0.248203
13.57261 3.43312 0.49296 -3.122252 -0.758819 1.858369
16.95081 5.10568 5.28757 -3.633185 0.011193 -0.967370
0.11672 2.79211 3.14798 -0.232279 3.907777 -0.101040
14.55221 4.95018 3.27547 -0.693107 -3.972575 -0.978076
14.96948 0.53932 8.06188 -0.785042 3.742100 -1.398763
13.04134 0.65856 10.65970 0.520189 -2.357809 -2.956434
14.62489 2.52580 13.27881 2.037623 1.672981 2.885397
13.76792 3.39108 9.22887 -2.107570 -1.825860 2.397506
14.33504 5.37052 14.81069 3.242928 0.852600 -1.195260
14.17442 5.35368 11.70558 -1.153370 -4.249852 1.371717
13.58978 0.75158 15.68641 1.485398 3.844912 0.019774
10.82859 2.62299 15.86650 0.701565 -3.191252 -1.191172
12.24322 6.00541 1.66769 4.160955 -0.913970 0.466081
16.88012 8.33702 5.74014 -3.976514 0.374737 -1.700056
14.01772 8.52966 2.48567 -3.167470 -2.566394 0.564557
16.57758 11.57999 5.45162 -3.667962 -1.033226 1.466052
16.25441 9.74343 3.09782 2.546882 1.852668 3.249841
13.96132 9.60002 5.33394 1.522513 -1.401263 -3.211356
10.72899 7.61353 8.16394 -0.453788 -3.513258 -3.663137
11.62656 5.76839 9.82049 3.118709 -2.641058 0.007121
15.03075 8.54245 15.24405 4.059678 -1.141625 -1.510489
12.60492 9.01918 8.58964 -0.825172 0.829583 3.139995
16.91986 11.20082 15.34056 -3.794138 0.309907 -2.412945
0.84673 8.80319 13.65154 -2.195365 3.255690 -1.329369
15.20332 6.41843 0.51251 -2.652363 2.486218 -2.181459
14.84130 14.33729 5.32065 3.534077 -0.552696 0.597562
13.96405 15.19860 16.93305 -1.449334 -2.683396 1.198986
16.95292 0.05703 5.49099 -3.491079 0.021732 0.086660
0.48542 14.74919 3.40943 -0.400271 4.051194 -0.518774
15.00381 16.34891 2.83581 0.291549 -3.403591 1.023278
14.04042 11.94090 7.52553 0.557292 3.627048 0.106723
11.17295 13.54492 7.61848 0.702399 -3.935838 0.282960
11.96200 11.85915 10.15494 2.094635 -1.226843 -3.120019
16.20268 13.58497 13.33406 -1.798525 2.186001 2.794214
13.62573 14.61486 9.41888 -3.517154 -1.053956 1.212501
16.26444 16.78893 14.07846 -3.371106 0.445673 -0.957076
16.34670 15.65622 11.05698 1.862730 0.642050 3.617581
13.54104 15.32753 12.63288 2.463488 0.903031 -3.182308
14.17092 12.39365 15.48335 1.831387 3.628714 -0.043727
12.02675 14.28251 14.40107 -1.292714 -3.077037 1.963354
2.78528 4.86359 2.92440 -0.339401 -2.480003 0.214930
0.66131 12.33065 1.86323 0.590975 0.386559 -0.413188
5.25726 2.11277 15.98011 0.073142 -2.180187 -0.019974
6.02134 3.97216 7.16574 -3.547575 4.509874 -0.175940
0.61844 11.31292 11.92859 4.508261 0.214299 -1.195217
4.66790 13.55862 16.05670 0.177893 0.268652 0.392544
2.13368 15.34724 9.62495 -1.073728 4.986436 1.190800
8.75265 10.78806 4.58415 0.958236 -3.896262 0.374660
8.65666 2.40768 3.14040 -0.476920 -3.045597 -0.171382
7.56404 14.92670 6.49786 1.451083 -2.170832 0.251191
11.91600 0.96204 1.27333 1.785619 -0.190297 -0.533351
12.54161 6.83028 4.65433 -7.038060 4.400997 -2.303428
13.56422 7.36530 10.10010 0.105769 -1.398939 -0.613112
13.63596 9.57995 11.42829 -3.953601 1.529256 0.935811
2.01800 3.93307 15.48694 -0.826109 1.339318 0.319607
0.80384 8.56665 10.61173 0.935322 -0.406482 0.930232
8.30919 4.36392 7.21996 3.392242 -1.756950 -0.757031
6.30922 10.12972 16.65545 -2.904876 -3.001248 -1.200294
8.18200 16.18581 2.72983 -0.225014 -1.383966 -3.441728
7.96784 16.99027 4.91497 -1.434151 2.341716 1.480351
4.06305 7.05138 9.70301 -2.155604 0.065800 -0.280309
1.31380 3.17129 11.79600 2.203384 -1.304786 -0.377613
7.41595 6.79763 13.35154 1.877446 0.971443 1.389910
4.87322 9.23941 5.07598 -1.659847 -0.097583 1.162173
2.03468 9.36720 1.28027 -1.718119 -1.487229 0.372219
15.50584 6.30949 7.96921 0.095060 -0.311077 0.628096
1.59217 7.89351 7.66933 -0.850896 -1.218138 -0.287283
1.01624 10.76738 8.69347 -0.227652 0.799903 -0.508053
2.85108 13.68503 9.02857 3.090768 -6.386923 -2.683468
7.43334 10.75573 2.64619 -1.815938 -0.981309 -2.665857
7.04584 11.97253 0.18874 2.197307 4.702076 1.787611
9.77015 12.84176 4.73792 4.270022 5.757559 0.757310
8.09372 15.13067 16.16794 1.354722 -0.966239 0.547113
15.14004 13.10800 2.18232 0.935470 0.783906 -1.248189
5.32462 9.80701 9.85378 -0.145074 1.038955 0.528101
7.01463 12.78892 13.82251 -0.745005 -2.250147 -0.218614
12.11623 14.73296 2.60560 -0.539598 2.215499 0.748868
11.72563 1.31000 7.69499 0.704481 0.125124 -1.228114
0.09917 4.75011 13.16031 -2.993478 1.541298 1.562140
14.18572 6.67570 4.84463 11.739009 -0.967239 1.319257
15.30574 10.50517 12.58336 -0.483814 0.923974 4.820424
12.78716 8.35321 16.47463 0.927318 0.662428 0.014255
11.62820 12.90088 0.35398 0.236291 0.044620 0.492498
3.25446 5.45166 2.14798 0.619646 0.089451 -0.603801
1.72386 12.44877 2.10118 1.356857 -0.675972 -0.292147
4.61916 2.39688 16.84998 0.177545 -0.237994 -0.333181
2.21403 5.58260 3.49558 -0.446258 0.219746 0.690209
0.30664 11.63154 1.09855 0.346745 -0.954271 -1.098143
5.56634 3.01242 15.45742 0.147534 0.291553 -0.206918
6.09072 8.98420 4.64424 0.772323 0.234943 -0.748877
2.25513 10.11797 0.18984 -0.253482 0.745498 -0.012392
15.02591 7.49053 8.52579 0.685823 -0.324404 -1.074884
2.44795 8.87878 7.41071 0.867100 -0.100261 0.061558
2.05403 10.48877 9.56857 -0.141401 1.007841 -0.841088
3.99991 12.94183 9.11522 0.435450 -1.269710 -0.689723
6.92016 12.02210 2.86745 -0.285202 -0.737420 -0.020238
7.28147 12.56592 1.33135 1.139589 2.585052 0.555246
8.51465 13.23122 4.53322 -0.369269 -0.020988 0.335887
6.97298 15.67091 15.68090 -0.344924 -0.730339 -0.411693
14.44842 12.31264 2.94236 -1.443274 -0.310273 0.880381
5.89162 10.04328 8.65066 0.797387 -0.162589 0.182497
6.84952 13.91721 13.14868 0.285973 0.893651 0.302828
11.95457 13.48878 3.04356 0.624642 -0.485664 -0.016157
10.65267 1.00810 8.42784 0.016134 -0.124847 0.885915
0.30765 5.85235 12.42767 -0.533469 0.348098 -0.200371
13.57794 5.50318 5.15096 3.370431 -1.678894 1.636608
16.01145 10.26352 11.52378 0.845618 -0.727607 -0.447723
11.50857 8.07868 16.35227 -1.137720 -0.737228 0.561046
11.75599 11.56616 0.26172 0.356278 -0.257307 -0.730019
6.94425 4.05852 6.70250 -1.303446 0.503464 -0.796752
6.02309 3.82550 8.24693 0.903955 2.004180 0.514633
5.55223 3.13510 6.62316 -0.113435 2.056659 -1.973348
0.02082 11.48281 12.73983 -0.844322 1.124517 1.861943
1.40459 12.07321 11.96287 0.440855 0.215914 -0.143045
0.07076 11.43965 11.02514 -0.330227 0.412427 -0.924283
5.74357 13.52168 15.75011 -1.233709 0.298344 0.068338
4.28933 14.60751 16.05022 0.050170 -0.532810 -0.194085
4.61262 13.19878 0.09964 -0.072916 0.102101 -0.156606
1.46628 14.61144 9.19348 -2.252175 1.158731 0.486896
2.52589 16.02959 8.84344 -0.131037 0.007107 0.202074
2.98734 14.93462 10.19119 -0.195506 1.693216 1.455944
7.85267 10.27855 4.30149 -0.315063 -1.242967 1.060348
8.47190 11.45097 5.32989 -1.295387 0.026941 1.687710
9.16910 11.39159 3.75647 -0.412789 -1.703114 -0.053932
9.56845 2.37778 3.75420 -0.092542 -0.911077 -0.940361
8.82215 1.83168 2.21233 0.652553 0.254867 0.769733
8.45513 3.47070 3.02084 0.514941 -0.010600 -0.238865
6.92816 15.50010 7.13366 -1.450054 0.620634 1.413261
7.35008 14.05158 5.85083 -0.441040 -0.368323 0.214255
6.95154 15.45636 5.73332 -0.083011 0.090813 -0.135839
12.63267 1.12948 2.11741 -0.488148 -0.093259 -0.506706
10.94533 1.31581 1.50491 -1.175306 0.365155 0.486216
11.90031 16.89633 1.01852 -0.116823 -0.060224 -0.096306
13.00655 6.06174 3.95272 -3.363322 0.221916 -1.423102
12.86453 6.77815 5.73199 -3.025198 0.534086 0.806003
11.44550 6.68639 4.68699 -0.717987 -0.491643 0.058914
14.07742 8.26837 9.96262 1.016501 0.721260 -0.674977
12.90868 7.42713 10.97028 -0.386894 -0.384729 -0.405790
14.23460 6.55216 10.22156 0.814518 -0.862260 0.323029
13.38916 10.09824 12.41145 -0.837318 -0.593394 -1.552135
13.82641 8.57506 11.64018 0.247174 -0.940562 0.971693
14.49642 9.99566 10.98864 -0.006599 0.436740 -1.787324
2.24076 4.22272 14.45729 -0.423691 -0.298423 0.309865
2.88626 3.59330 16.02160 0.290111 -0.147940 0.059233
1.26108 3.17944 15.50659 -0.977780 -0.284807 -0.175593
1.36976 7.62729 10.52192 -0.407363 -0.066887 0.406044
16.73585 8.34928 10.68147 -0.174781 -0.126400 0.032899
1.01951 9.06400 9.65983 -0.425596 -0.571317 0.460270
7.84738 5.12036 6.46052 0.143086 -1.833771 -2.436593
7.69067 4.21209 8.15402 0.278550 -2.150594 0.366622
9.47843 4.52341 7.37442 0.569884 -2.753600 -1.346114
5.62990 11.02571 16.38919 0.378277 -2.463880 -0.257477
7.35624 10.33098 16.42818 0.117421 -1.542626 -0.584190
5.94796 9.29335 16.06758 -0.191553 -0.564009 -0.477210
8.73049 15.97525 1.80575 -0.120718 -0.276689 -0.415317
8.68434 0.00448 3.19406 0.338116 0.143141 -0.658045
8.22953 15.31349 3.36520 0.467173 -0.508247 -0.136264
9.01552 16.91414 4.71972 0.770389 -0.332395 0.526219
7.40344 16.14893 4.49894 0.156649 0.573450 0.655261
7.80987 0.05700 5.97391 0.060662 0.233461 0.649712
4.82727 6.32306 9.82161 0.273758 -0.642323 0.443281
4.45561 7.87981 9.11918 -0.301536 -0.010852 0.239153
3.66807 7.34109 10.68599 0.143629 0.212194 -0.076223
1.42424 2.08868 11.67692 0.333718 0.184556 -0.242110
1.63599 3.34718 12.84336 0.039033 -0.254726 -0.776654
0.28887 3.45275 11.61470 -0.007888 -0.524104 -0.547641
6.56897 6.90197 14.05382 0.653270 0.059004 -0.671781
7.46854 7.51110 12.50887 0.615880 -0.585620 0.740025
7.42136 5.85769 12.90014 0.132916 -1.748540 -0.447794
-----------------------------------------------------------------------------------
total drift: 0.036058 0.044262 -0.047972
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.6336914830 eV
energy without entropy= -1806.5977906558 energy(sigma->0) = -1806.62172454
d Force = 0.7128607E-01[ 0.712E-01, 0.714E-01] d Energy = 0.7128663E-01-0.559E-06
d Force =-0.1305128E-01[-0.133E-01,-0.128E-01] d Ewald =-0.1305064E-01-0.648E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.59E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 223 -------------------------------------------
--------------------------------------------
Iteration 223( 1) number of electron 1312.0000226 magnetization
--------------------------------------------
Iteration 223( 2) number of electron 1312.0000226 magnetization
--------------------------------------------
Iteration 223( 3) number of electron 1312.0000226 magnetization
--------------------------------------------
Iteration 223( 4) number of electron 1312.0000226 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -536.9921504 -511.0068439 -547.9372337 -5.4128228 -5.1238846 35.7650523
in kB -175.1183899 -166.6443274 -178.6876886 -1.7651744 -1.6709489 11.6633332
external PRESSURE = -173.4834687 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.54 kB
total pressure = -168.94 kB
Total+kin. -170.526 -161.622 -174.670 -2.388 -1.211 11.857
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12575 1.33424 16.78667 0.158394 -0.566406 0.011349
4.13314 1.63247 6.54990 -1.978653 -0.786461 -1.273047
1.37467 3.74464 1.97370 -1.129065 -0.289929 -0.653109
4.15657 4.05849 4.13315 0.995354 0.467551 1.306860
1.77535 1.76859 8.62197 -0.054065 0.923572 0.077142
4.08476 1.03067 14.66430 -0.900855 -0.741724 -1.320317
2.40420 4.12565 10.64574 0.839753 1.042666 -1.723185
4.57221 3.98583 13.02827 0.331424 -0.040163 -0.380722
1.39758 5.47874 16.39104 -1.169340 1.044449 0.616582
4.99808 5.44271 6.83982 -2.596620 1.625454 -1.118404
0.97768 10.60012 2.66119 -0.632210 -0.115104 2.314255
3.99655 10.73573 3.83898 -1.207102 0.994870 -1.831458
2.63367 6.35193 8.69422 0.749341 -2.507471 -0.122377
3.99997 6.59920 15.27433 -0.782736 0.239979 0.458665
1.39373 9.61605 12.04138 1.259058 -0.618547 1.779676
4.21391 9.19028 13.34293 -0.243211 0.348904 -0.751062
1.23980 13.26258 0.27222 -0.184073 1.188458 -0.995392
4.01259 13.25762 5.88010 -1.405131 -0.486810 -0.186491
1.52314 15.85431 2.12303 -0.280244 0.208297 -0.074487
4.09570 16.17176 4.29982 -0.279854 0.080284 -0.407097
1.49052 12.63320 7.77048 -0.654903 -0.233142 -3.146624
3.63637 12.44964 15.00139 -1.631993 -0.905455 -1.460051
1.20740 16.34067 10.87263 -2.835014 2.541244 2.527488
3.82920 15.30090 12.83649 -0.624672 -0.147451 0.233145
6.87304 1.21345 16.74849 0.915444 -0.870488 0.172619
8.16601 2.78273 6.40236 1.801592 -4.777019 -1.311980
7.01206 3.80937 2.00145 -0.551754 0.273642 -0.959708
10.05421 4.15641 4.24524 0.620227 -0.108150 -0.363132
6.64478 1.48599 8.77826 0.903416 -1.011080 1.156081
9.63998 1.56321 14.56412 0.059478 0.079425 -0.355893
7.18917 3.98574 11.03541 0.112797 -0.655658 0.459502
9.98134 4.17257 12.52767 0.275654 0.359894 0.203448
6.73085 6.66310 0.02281 0.716319 -0.271111 0.609956
9.77622 6.67858 6.79508 1.623284 2.668492 -0.151876
6.05609 9.64827 1.45932 -2.108048 -1.494649 0.305786
10.02039 9.58397 5.21316 1.079324 -0.464247 0.477545
7.09497 6.38659 8.93307 -1.782409 1.414172 1.200476
8.98480 7.02953 14.35917 2.067101 -0.077153 0.736630
6.78173 9.00624 11.19186 2.082316 0.149213 0.656178
9.74266 9.99685 12.45093 0.102585 -0.277283 -0.532657
8.04918 13.04850 15.67223 2.411646 1.054467 -0.855288
10.01590 12.21760 6.77321 0.402575 -0.245677 2.683107
6.37613 16.55781 2.34513 -1.479545 0.402725 -1.324340
7.28211 1.58778 4.11769 -1.919852 -0.150637 0.005744
7.09302 13.60789 7.76679 0.352293 -1.778659 1.798189
10.46758 13.17523 13.93481 0.081055 -0.241507 0.308405
6.58144 15.69815 10.38858 0.744618 -0.907769 -0.425968
9.59145 15.91746 12.30860 0.456990 -0.338563 0.023022
12.48509 1.94942 16.77910 0.851272 0.996553 -1.360851
16.02813 1.43633 6.61500 0.285621 -0.110618 0.305819
12.96972 4.36805 2.16943 -0.660277 -0.460267 -1.607589
15.86318 3.83914 4.27537 1.277093 -0.266088 0.297978
13.44091 1.46972 8.94781 1.338028 0.175622 2.341052
15.24550 1.38103 14.75722 -0.716669 -0.498255 0.059682
12.79640 4.42781 10.67363 -0.679488 0.406908 -0.292978
14.98472 4.45585 13.25843 -2.303006 0.690183 0.256971
13.59465 7.26355 1.11765 0.621189 -0.891751 1.182304
15.95897 6.65386 5.90986 4.163918 0.584378 0.206293
12.95743 8.58247 4.06354 0.026687 3.967359 -2.362898
15.87891 9.79888 4.92967 0.538611 -0.295130 -0.996977
12.46362 7.05861 8.59671 -3.913316 2.329516 2.489924
15.51316 6.68378 15.65007 -0.402023 -0.341340 0.227330
12.18786 9.87654 10.26817 -2.315714 0.286697 -2.878243
16.31783 9.70809 14.26827 2.156642 -1.295863 2.267398
13.01022 13.74117 15.98954 1.266209 0.155932 -1.168552
15.55987 12.86793 6.47541 0.218884 0.668002 -0.026598
14.10404 14.92400 1.83907 0.186685 0.862341 -0.580247
16.05410 15.63929 4.31990 0.014755 -0.280667 -1.135908
12.70973 12.95912 8.67649 -0.633699 0.019413 0.353963
15.95791 12.85711 15.13096 0.292196 -0.369390 0.278039
12.74473 15.72290 10.85358 0.362146 0.549017 0.269644
15.55690 15.38967 12.82255 0.334334 -0.031907 -1.046417
0.33878 16.97315 1.02800 3.883415 0.416111 -0.174644
3.19949 3.00461 5.51376 3.755642 -1.154850 -0.584075
2.25495 2.50734 0.79271 -4.011612 -0.423089 0.836455
4.97289 5.57012 4.98739 -1.487967 -2.634636 1.882318
5.55664 2.99038 3.19883 -1.187313 6.884447 -0.462026
2.81884 0.57934 7.54298 0.223965 4.139774 0.315080
0.40437 2.59095 7.48142 0.056926 -3.858903 0.535390
0.91567 1.09863 10.21994 2.073854 -2.432250 -2.748992
3.98604 2.09318 12.98166 1.297039 1.950508 3.140070
3.04041 3.05333 9.23883 -3.825350 -0.944117 1.367433
4.06705 4.69798 14.77749 3.012026 3.298650 -3.311374
6.48960 4.10807 12.84190 -2.849057 -0.741128 -3.222142
3.80154 4.98133 11.63095 -0.715961 -3.939302 1.388066
2.19212 0.49606 15.28489 1.366741 2.500313 1.925318
16.54691 2.37074 15.98730 0.185026 -4.004685 -0.809694
0.42712 4.96787 0.90980 3.843945 -1.196569 -0.670041
4.81668 12.47455 4.30864 -2.995550 -1.131926 2.263161
4.24515 10.17760 1.99440 3.659834 0.759006 2.685791
2.09343 10.81502 4.20424 1.896087 -0.919117 -3.778191
3.25036 5.11306 7.45209 2.546866 3.258662 0.836123
1.46648 5.48757 9.85872 3.703730 -1.083746 -0.723912
3.10514 7.78230 14.06498 4.666412 0.013165 1.178404
4.72248 10.71730 14.65869 -3.504048 0.000782 -2.335766
5.83286 8.27498 12.68955 -3.128419 4.541212 -1.825248
3.28419 9.89040 11.90849 -1.504528 -2.155961 3.584043
2.90887 6.54625 16.79399 -0.175471 -1.624451 -3.752147
0.31388 6.41621 15.17145 -1.789152 -0.518150 4.471028
3.34301 15.06198 5.60782 3.083408 -1.117412 -2.339874
2.45088 14.64328 0.89977 -3.945148 -0.138773 1.271861
5.13435 0.54531 5.29164 -4.355165 -0.965561 1.294671
5.28141 15.28429 3.14789 -0.475502 3.791946 1.079652
2.75645 0.00778 3.14788 0.338381 -3.821081 0.321143
2.35899 12.28507 6.13541 2.025239 2.966456 2.699230
16.83903 13.64260 7.62806 0.998953 -3.289937 -1.879223
3.09630 13.45383 13.37649 2.171226 1.449465 1.641622
4.92230 16.28729 14.17153 -3.787527 1.278019 -1.771452
4.86411 14.87325 11.14792 0.950776 2.195758 1.753475
2.21412 16.42065 12.53511 1.384262 -2.304549 -2.480310
2.05921 11.95461 16.04415 2.186340 3.617590 0.398237
16.70940 14.03444 16.42609 1.574352 -3.895251 -1.236743
6.17363 16.63759 0.51744 1.149487 3.128098 1.992999
9.55910 2.59844 5.27081 -0.696464 2.904788 4.008957
7.90117 2.31530 1.08772 -5.048346 0.420072 -4.104773
10.90673 5.49805 5.57377 -3.884507 -1.033590 0.442082
11.54353 3.33530 3.09538 0.790809 3.576069 0.245817
8.43506 4.95492 3.12603 0.279005 0.094946 0.312561
8.18514 1.44024 7.69999 -3.175804 2.393784 0.019294
5.29625 2.53461 7.91199 -1.773617 -9.826646 2.737177
5.98761 16.77609 8.90759 2.356790 1.232364 2.562302
8.83056 2.87228 13.43203 4.042966 -0.040916 0.440548
7.17802 2.09510 10.55958 -1.186671 2.840984 -2.625299
10.41261 5.75164 13.71873 -2.957463 -0.774994 -1.093602
11.67383 3.32126 11.87470 -1.225495 3.758240 -0.884503
8.97224 4.70265 11.01684 -2.113354 -2.561126 2.888355
8.15941 0.52643 15.38308 0.560608 3.885182 0.854445
6.13860 4.84009 0.50745 2.487964 2.215547 1.329326
8.95299 7.96083 5.66988 3.799083 0.307834 1.421549
6.46323 7.76014 1.64997 -0.232980 1.162990 -3.361296
10.80063 10.47436 6.66707 -2.628093 1.624840 -2.094511
11.26572 9.37652 3.68560 1.122225 -1.091159 3.907086
8.47309 5.59360 7.82491 1.145759 12.652418 6.487547
5.79143 7.00133 7.72285 1.656271 -3.540784 0.099773
6.13873 5.00027 9.87498 4.285424 -0.036208 1.165335
9.69345 8.94661 14.21320 -0.933439 -1.397301 -2.572041
7.89264 7.70132 10.21545 -3.522531 -0.242452 -0.709950
10.89398 11.70118 12.64915 -2.817268 -0.282240 2.314614
10.59735 9.01184 11.05092 0.978986 3.889077 1.724209
7.91796 10.45867 11.85521 1.492700 -3.935080 -0.069309
8.63151 6.65340 16.33430 -2.961051 0.842712 -1.846892
5.69520 7.35470 15.60488 -2.103851 -3.048154 2.273235
6.71912 2.66772 5.43087 4.128272 -2.664173 -1.863404
5.96422 1.14058 3.00356 2.923855 -5.887661 -0.618867
8.22292 12.01636 7.51441 1.085918 3.286613 -0.712842
5.12340 13.11562 7.61021 1.605826 0.568440 -2.601918
9.08798 14.33972 13.26483 4.281497 1.354910 -1.163947
7.57083 14.23141 9.61958 -3.140101 1.708598 -1.734418
10.64364 0.24180 13.45742 -4.034738 0.167001 0.021046
10.75773 15.36879 10.80552 1.571026 1.737363 3.034454
7.79888 16.72811 11.66642 0.765379 -3.524520 -1.281116
9.76410 12.43697 15.46191 -1.951119 2.084860 -2.971680
14.92349 2.59030 5.48714 3.764996 0.324442 -0.248352
13.57256 3.43306 0.49293 -3.121993 -0.757966 1.858584
16.95077 5.10564 5.28759 -3.632068 0.009569 -0.967740
0.11681 2.79209 3.14805 -0.232548 3.907997 -0.101784
14.55220 4.95006 3.27543 -0.692972 -3.972468 -0.977438
14.96947 0.53931 8.06181 -0.784727 3.742222 -1.398427
13.04133 0.65852 10.65965 0.520308 -2.357886 -2.955874
14.62493 2.52583 13.27894 2.037253 1.672468 2.884856
13.76783 3.39110 9.22882 -2.106758 -1.825432 2.397655
14.33512 5.37052 14.81073 3.242114 0.852693 -1.195274
14.17444 5.35367 11.70558 -1.153510 -4.249790 1.372052
13.58971 0.75170 15.68641 1.486024 3.844445 0.019432
10.82862 2.62295 15.86655 0.701578 -3.190853 -1.191448
12.24323 6.00543 1.66773 4.160902 -0.914584 0.465814
16.88006 8.33697 5.74014 -3.976128 0.374907 -1.699459
14.01765 8.52973 2.48571 -3.166892 -2.567190 0.564027
16.57749 11.58006 5.45162 -3.667535 -1.033834 1.466864
16.25439 9.74345 3.09790 2.545967 1.851111 3.250834
13.96136 9.59995 5.33393 1.521793 -1.400576 -3.210801
10.72894 7.61348 8.16393 -0.454019 -3.512868 -3.663205
11.62659 5.76832 9.82049 3.118508 -2.640468 0.007359
15.03083 8.54246 15.24405 4.059335 -1.142188 -1.510528
12.60492 9.01919 8.58965 -0.825353 0.829348 3.139956
16.91979 11.20084 15.34056 -3.793598 0.309131 -2.413746
0.84673 8.80321 13.65150 -2.195302 3.255118 -1.329221
15.20325 6.41846 0.51245 -2.651752 2.485857 -2.180484
14.84134 14.33725 5.32065 3.534051 -0.552786 0.598386
13.96402 15.19855 16.93317 -1.449115 -2.682250 1.196979
16.95288 0.05704 5.49099 -3.490707 0.022444 0.087275
0.48541 14.74929 3.40946 -0.399712 4.051116 -0.518732
15.00384 16.34881 2.83578 0.291852 -3.401946 1.023804
14.04037 11.94098 7.52555 0.556832 3.626308 0.107228
11.17295 13.54486 7.61846 0.701841 -3.935780 0.283529
11.96210 11.85917 10.15496 2.094120 -1.226911 -3.120141
16.20268 13.58503 13.33413 -1.798669 2.186180 2.792790
13.62564 14.61484 9.41885 -3.517016 -1.054100 1.212709
16.26436 16.78896 14.07838 -3.370887 0.445915 -0.956691
16.34668 15.65630 11.05699 1.862390 0.641682 3.618074
13.54105 15.32760 12.63279 2.463187 0.902609 -3.182000
14.17092 12.39370 15.48336 1.831130 3.628007 -0.044583
12.02670 14.28248 14.40109 -1.293022 -3.076776 1.962033
2.78534 4.86354 2.92442 -0.340632 -2.476753 0.212966
0.66143 12.33068 1.86323 0.592870 0.383123 -0.416314
5.25728 2.11271 15.98012 0.071143 -2.178161 -0.018279
6.02134 3.97236 7.16568 -3.555496 4.502192 -0.171305
0.61856 11.31294 11.92858 4.509973 0.214971 -1.198514
4.66785 13.55860 16.05662 0.179378 0.271972 0.395727
2.13365 15.34736 9.62499 -1.068932 4.983734 1.191388
8.75270 10.78794 4.58420 0.959267 -3.896011 0.370956
8.65669 2.40758 3.14033 -0.475117 -3.044160 -0.170442
7.56407 14.92663 6.49784 1.445807 -2.168510 0.248152
11.91605 0.96204 1.27331 1.787216 -0.191067 -0.532951
12.54139 6.83027 4.65425 -7.033880 4.391869 -2.295183
13.56424 7.36526 10.10015 0.100565 -1.401697 -0.612916
13.63591 9.57994 11.42827 -3.956818 1.531873 0.938767
2.01799 3.93306 15.48687 -0.827884 1.340591 0.321623
0.80379 8.56666 10.61177 0.934642 -0.409864 0.928561
8.30928 4.36388 7.21995 3.394790 -1.744343 -0.751765
6.30921 10.12961 16.65542 -2.905813 -2.998240 -1.199236
8.18200 16.18587 2.72980 -0.225240 -1.386841 -3.443789
7.96783 16.99018 4.91507 -1.435210 2.344619 1.477633
4.06308 7.05134 9.70306 -2.158157 0.066727 -0.280477
1.31391 3.17133 11.79593 2.204498 -1.308393 -0.375337
7.41590 6.79757 13.35158 1.879102 0.974435 1.389719
4.87328 9.23941 5.07593 -1.660149 -0.097330 1.162530
2.03471 9.36717 1.28035 -1.717778 -1.486208 0.370223
15.50581 6.30946 7.96922 0.093839 -0.307333 0.629072
1.59217 7.89350 7.66932 -0.849864 -1.217534 -0.287189
1.01621 10.76737 8.69344 -0.224417 0.799516 -0.505828
2.85116 13.68499 9.02854 3.092802 -6.384259 -2.679272
7.43334 10.75575 2.64618 -1.815636 -0.977404 -2.663549
7.04586 11.97257 0.18872 2.194564 4.696706 1.787801
9.77018 12.84178 4.73795 4.268311 5.754395 0.757690
8.09371 15.13071 16.16795 1.353935 -0.966275 0.546739
15.14002 13.10800 2.18223 0.936697 0.785631 -1.248865
5.32457 9.80699 9.85381 -0.143467 1.038753 0.526071
7.01467 12.78889 13.82254 -0.744424 -2.250669 -0.218760
12.11620 14.73299 2.60557 -0.540010 2.215651 0.748548
11.72563 1.31005 7.69498 0.703324 0.125382 -1.227497
0.09915 4.75016 13.16034 -2.994097 1.541692 1.560082
14.18582 6.67567 4.84465 11.728204 -0.967720 1.321280
15.30580 10.50518 12.58340 -0.486567 0.924701 4.821324
12.78717 8.35317 16.47464 0.926840 0.662527 0.014512
11.62825 12.90090 0.35397 0.235814 0.043025 0.492092
3.25426 5.45185 2.14791 0.618982 0.087447 -0.601422
1.72419 12.44865 2.10102 1.354429 -0.677245 -0.293348
4.61917 2.39674 16.85015 0.179166 -0.238273 -0.335936
2.21392 5.58253 3.49558 -0.445075 0.218151 0.689562
0.30718 11.63116 1.09840 0.348949 -0.950839 -1.095239
5.56627 3.01240 15.45736 0.147066 0.290542 -0.205752
6.09069 8.98422 4.64402 0.773101 0.234669 -0.749195
2.25489 10.11820 0.18995 -0.253531 0.743923 -0.010954
15.02603 7.49077 8.52579 0.686831 -0.327978 -1.076049
2.44808 8.87871 7.41076 0.866391 -0.100688 0.061592
2.05436 10.48903 9.56848 -0.144937 1.007300 -0.842973
4.00011 12.94145 9.11496 0.429837 -1.266556 -0.690115
6.92007 12.02230 2.86735 -0.283885 -0.740737 -0.020623
7.28158 12.56631 1.33120 1.138781 2.582985 0.553386
8.51467 13.23117 4.53322 -0.369544 -0.020884 0.335984
6.97281 15.67057 15.68083 -0.344494 -0.729680 -0.411218
14.44848 12.31262 2.94225 -1.444566 -0.311062 0.881242
5.89163 10.04329 8.65063 0.796345 -0.162929 0.184242
6.84919 13.91706 13.14861 0.285873 0.894143 0.302803
11.95469 13.48877 3.04348 0.624701 -0.485418 -0.016324
10.65273 1.00777 8.42784 0.017247 -0.124683 0.885024
0.30729 5.85246 12.42763 -0.533391 0.347022 -0.199382
13.57858 5.50286 5.15143 3.365162 -1.667195 1.632252
16.01156 10.26352 11.52399 0.846888 -0.728474 -0.450978
11.50867 8.07833 16.35220 -1.137659 -0.737370 0.560934
11.75627 11.56616 0.26150 0.355839 -0.255940 -0.729603
6.94388 4.05849 6.70215 -1.293541 0.505479 -0.798295
6.02287 3.82603 8.24698 0.902438 2.000035 0.510567
5.55225 3.13555 6.62262 -0.115090 2.055979 -1.966500
0.02133 11.48313 12.73993 -0.847827 1.124448 1.865869
1.40479 12.07322 11.96275 0.440741 0.214468 -0.143720
0.07071 11.43989 11.02526 -0.330337 0.412100 -0.924047
5.74359 13.52179 15.75012 -1.234539 0.298456 0.068197
4.28917 14.60757 16.05046 0.051185 -0.535525 -0.194651
4.61264 13.19863 0.09956 -0.072945 0.102289 -0.157598
1.46598 14.61174 9.19352 -2.247948 1.157230 0.486575
2.52599 16.02983 8.84352 -0.132182 0.005413 0.203182
2.98737 14.93523 10.19176 -0.199554 1.690110 1.448929
7.85262 10.27847 4.30187 -0.316286 -1.243338 1.056602
8.47175 11.45073 5.32981 -1.295320 0.031784 1.691834
9.16912 11.39151 3.75655 -0.412873 -1.702989 -0.054370
9.56847 2.37754 3.75416 -0.092458 -0.912092 -0.939232
8.82227 1.83141 2.21235 0.651725 0.256884 0.770023
8.45561 3.47082 3.02117 0.511856 -0.013171 -0.242215
6.92805 15.50005 7.13372 -1.448043 0.617915 1.410548
7.35006 14.05126 5.85093 -0.441000 -0.365056 0.215967
6.95144 15.45638 5.73318 -0.079778 0.087513 -0.131961
12.63285 1.12945 2.11740 -0.490002 -0.093571 -0.508215
10.94543 1.31602 1.50473 -1.175507 0.364860 0.486996
11.90031 16.89630 1.01846 -0.117091 -0.058600 -0.095636
13.00601 6.06151 3.95229 -3.358700 0.227614 -1.412028
12.86384 6.77848 5.73233 -3.022009 0.532677 0.792834
11.44518 6.68630 4.68716 -0.712394 -0.489455 0.054719
14.07742 8.26821 9.96260 1.018356 0.725134 -0.674743
12.90848 7.42709 10.97020 -0.385504 -0.383655 -0.406055
14.23447 6.55206 10.22172 0.815123 -0.862616 0.322670
13.38879 10.09825 12.41143 -0.834538 -0.593286 -1.553749
13.82670 8.57526 11.64045 0.246819 -0.945101 0.971026
14.49616 9.99568 10.98845 -0.002509 0.439514 -1.786899
2.24061 4.22286 14.45728 -0.422393 -0.298350 0.308632
2.88615 3.59341 16.02169 0.291609 -0.148712 0.058896
1.26104 3.17946 15.50651 -0.977630 -0.284975 -0.175477
1.36982 7.62733 10.52157 -0.408259 -0.066127 0.408131
16.73579 8.34913 10.68137 -0.173284 -0.126006 0.033044
1.01954 9.06381 9.65984 -0.425663 -0.568439 0.458844
7.84711 5.12004 6.45975 0.150247 -1.834104 -2.424168
7.69050 4.21119 8.15411 0.286596 -2.141253 0.359953
9.47917 4.52290 7.37399 0.555281 -2.747114 -1.343684
5.62950 11.02539 16.38889 0.382721 -2.463528 -0.254969
7.35625 10.33070 16.42788 0.116200 -1.540674 -0.583173
5.94780 9.29309 16.06780 -0.190514 -0.562949 -0.476945
8.73055 15.97529 1.80571 -0.121761 -0.276891 -0.414850
8.68458 0.00437 3.19383 0.338866 0.146454 -0.654225
8.22955 15.31350 3.36509 0.467101 -0.508420 -0.135621
9.01552 16.91404 4.72004 0.771351 -0.332922 0.524401
7.40328 16.14899 4.49899 0.156776 0.572141 0.654233
7.80975 0.05701 5.97394 0.059998 0.233349 0.651603
4.82726 6.32309 9.82169 0.275395 -0.644155 0.443396
4.45554 7.87960 9.11896 -0.300957 -0.009484 0.240099
3.66798 7.34099 10.68604 0.144364 0.212904 -0.077247
1.42423 2.08867 11.67706 0.333937 0.185786 -0.243829
1.63641 3.34689 12.84328 0.036415 -0.252329 -0.777313
0.28905 3.45282 11.61459 -0.008275 -0.523713 -0.546278
6.56907 6.90201 14.05401 0.652032 0.059942 -0.673240
7.46902 7.51072 12.50863 0.612970 -0.583791 0.740664
7.42129 5.85769 12.90021 0.132693 -1.751891 -0.447899
-----------------------------------------------------------------------------------
total drift: 0.038880 0.045884 -0.050801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.7052212631 eV
energy without entropy= -1806.6701044744 energy(sigma->0) = -1806.69351567
d Force = 0.7151629E-01[ 0.714E-01, 0.716E-01] d Energy = 0.7152978E-01-0.135E-04
d Force =-0.1335127E-01[-0.136E-01,-0.131E-01] d Ewald =-0.1335021E-01-0.106E-05
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.59E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 224 -------------------------------------------
--------------------------------------------
Iteration 224( 1) number of electron 1312.0000225 magnetization
--------------------------------------------
Iteration 224( 2) number of electron 1312.0000225 magnetization
--------------------------------------------
Iteration 224( 3) number of electron 1312.0000225 magnetization
--------------------------------------------
Iteration 224( 4) number of electron 1312.0000225 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -537.1040902 -511.1052651 -548.0514183 -5.4161261 -5.1334132 35.7618512
in kB -175.1548946 -166.6764236 -178.7249253 -1.7662517 -1.6740562 11.6622893
external PRESSURE = -173.5187478 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.56 kB
total pressure = -168.96 kB
Total+kin. -170.547 -161.633 -174.697 -2.393 -1.212 11.858
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12576 1.33417 16.78669 0.158521 -0.564552 0.010855
4.13309 1.63246 6.54991 -1.975469 -0.784472 -1.270967
1.37463 3.74462 1.97369 -1.128365 -0.289767 -0.652420
4.15655 4.05850 4.13312 0.996852 0.467036 1.306782
1.77534 1.76860 8.62202 -0.054709 0.923046 0.077584
4.08471 1.03066 14.66430 -0.900300 -0.741574 -1.319855
2.40420 4.12560 10.64573 0.840496 1.043500 -1.724084
4.57215 3.98585 13.02822 0.331831 -0.039847 -0.380054
1.39759 5.47873 16.39109 -1.169780 1.043632 0.615362
4.99810 5.44269 6.83977 -2.597810 1.627947 -1.119010
0.97767 10.60014 2.66120 -0.631720 -0.117598 2.316546
3.99656 10.73575 3.83898 -1.206671 0.994606 -1.831533
2.63369 6.35197 8.69423 0.749192 -2.509013 -0.122397
3.99999 6.59922 15.27433 -0.782796 0.238532 0.458154
1.39368 9.61602 12.04134 1.259836 -0.617621 1.780145
4.21392 9.19025 13.34295 -0.243411 0.348744 -0.752724
1.23977 13.26258 0.27220 -0.182914 1.189610 -0.998121
4.01262 13.25761 5.88007 -1.405406 -0.486830 -0.185608
1.52311 15.85431 2.12301 -0.279358 0.209754 -0.073984
4.09562 16.17174 4.29981 -0.278779 0.080492 -0.407091
1.49054 12.63320 7.77042 -0.653468 -0.232177 -3.144151
3.63642 12.44966 15.00139 -1.632133 -0.906040 -1.461801
1.20741 16.34068 10.87263 -2.835513 2.542088 2.525727
3.82914 15.30095 12.83651 -0.624238 -0.147370 0.232611
6.87299 1.21346 16.74851 0.916306 -0.870485 0.172614
8.16602 2.78269 6.40231 1.802769 -4.775739 -1.309190
7.01206 3.80934 2.00142 -0.550724 0.273322 -0.958834
10.05418 4.15641 4.24522 0.620520 -0.107860 -0.362669
6.64473 1.48597 8.77831 0.902199 -1.008344 1.153175
9.63995 1.56325 14.56411 0.058941 0.078614 -0.355831
7.18916 3.98574 11.03542 0.112800 -0.656193 0.459376
9.98137 4.17257 12.52766 0.275652 0.360084 0.203447
6.73085 6.66310 0.02282 0.716057 -0.271663 0.610132
9.77622 6.67863 6.79507 1.619906 2.665934 -0.150783
6.05607 9.64825 1.45935 -2.105596 -1.493286 0.304805
10.02038 9.58397 5.21322 1.080092 -0.464049 0.477001
7.09497 6.38660 8.93314 -1.781116 1.411959 1.197667
8.98475 7.02952 14.35920 2.067670 -0.077608 0.736943
6.78174 9.00622 11.19185 2.081231 0.149631 0.656813
9.74269 9.99681 12.45088 0.102234 -0.277327 -0.532405
8.04919 13.04850 15.67228 2.410680 1.055470 -0.855134
10.01589 12.21761 6.77331 0.402069 -0.245889 2.680264
6.37610 16.55781 2.34513 -1.478039 0.402752 -1.324568
7.28212 1.58780 4.11770 -1.918818 -0.152795 0.005193
7.09300 13.60782 7.76681 0.352566 -1.777613 1.797252
10.46761 13.17527 13.93476 0.079719 -0.241976 0.308802
6.58147 15.69819 10.38857 0.745131 -0.908078 -0.425177
9.59143 15.91743 12.30863 0.457720 -0.338244 0.022557
12.48509 1.94943 16.77906 0.851942 0.997192 -1.361539
16.02817 1.43631 6.61498 0.284656 -0.110260 0.306811
12.96969 4.36802 2.16940 -0.660064 -0.459903 -1.606582
15.86318 3.83914 4.27539 1.276198 -0.267547 0.296387
13.44094 1.46970 8.94778 1.336847 0.175552 2.340684
15.24550 1.38102 14.75718 -0.716445 -0.497136 0.059377
12.79640 4.42785 10.67363 -0.679688 0.405985 -0.293841
14.98470 4.45584 13.25844 -2.300885 0.690508 0.257643
13.59471 7.26357 1.11768 0.620744 -0.891770 1.182048
15.95902 6.65392 5.90989 4.168680 0.588202 0.214493
12.95744 8.58252 4.06360 0.021462 3.971047 -2.367837
15.87896 9.79883 4.92968 0.537413 -0.294799 -0.996421
12.46354 7.05866 8.59670 -3.912567 2.329954 2.492030
15.51318 6.68379 15.65004 -0.401952 -0.341502 0.227965
12.18785 9.87656 10.26814 -2.314741 0.285578 -2.878270
16.31788 9.70808 14.26826 2.155242 -1.295714 2.265735
13.01023 13.74115 15.98952 1.264684 0.155386 -1.168880
15.55988 12.86790 6.47540 0.219117 0.667804 -0.024920
14.10407 14.92399 1.83904 0.185579 0.864864 -0.580568
16.05412 15.63928 4.31994 0.015374 -0.280415 -1.134607
12.70969 12.95913 8.67653 -0.632928 0.019881 0.353881
15.95788 12.85709 15.13095 0.293295 -0.370201 0.276825
12.74475 15.72289 10.85358 0.361963 0.549449 0.269502
15.55691 15.38968 12.82256 0.333841 -0.030786 -1.047625
0.33880 16.97316 1.02803 3.883353 0.415040 -0.174529
3.19956 3.00466 5.51379 3.755265 -1.155600 -0.583719
2.25485 2.50733 0.79266 -4.010914 -0.423937 0.836182
4.97288 5.57002 4.98742 -1.488157 -2.633994 1.881188
5.55656 2.99048 3.19887 -1.188166 6.882156 -0.460673
2.81886 0.57938 7.54297 0.224295 4.139698 0.314924
0.40438 2.59086 7.48149 0.057189 -3.858921 0.535157
0.91564 1.09858 10.21992 2.073994 -2.431194 -2.749099
3.98605 2.09318 12.98170 1.296589 1.950419 3.139574
3.04038 3.05331 9.23886 -3.824982 -0.944157 1.367070
4.06708 4.69810 14.77746 3.011123 3.297972 -3.310864
6.48953 4.10807 12.84186 -2.848657 -0.741131 -3.221917
3.80149 4.98131 11.63100 -0.715556 -3.939145 1.387689
2.19216 0.49605 15.28488 1.366787 2.499815 1.925113
16.54699 2.37070 15.98726 0.184672 -4.005056 -0.809394
0.42718 4.96787 0.90980 3.843199 -1.196401 -0.669882
4.81664 12.47459 4.30870 -2.995731 -1.132057 2.262885
4.24513 10.17766 1.99447 3.659644 0.759115 2.685698
2.09345 10.81503 4.20419 1.895385 -0.918761 -3.778266
3.25036 5.11312 7.45209 2.547087 3.258461 0.836261
1.46652 5.48757 9.85874 3.703005 -1.084070 -0.723630
3.10521 7.78232 14.06497 4.666118 0.013573 1.178321
4.72247 10.71736 14.65872 -3.504486 0.001506 -2.335610
5.83279 8.27510 12.68946 -3.126117 4.539121 -1.824062
3.28418 9.89040 11.90852 -1.504522 -2.156324 3.584348
2.90886 6.54619 16.79390 -0.175024 -1.623259 -3.750875
0.31389 6.41620 15.17156 -1.789084 -0.517558 4.470625
3.34308 15.06203 5.60779 3.082788 -1.117327 -2.340144
2.45088 14.64321 0.89979 -3.946237 -0.139086 1.271643
5.13428 0.54538 5.29164 -4.355095 -0.965394 1.294856
5.28143 15.28435 3.14785 -0.475768 3.790706 1.079563
2.75648 0.00769 3.14780 0.337482 -3.820999 0.321228
2.35898 12.28510 6.13545 2.025649 2.966245 2.698188
16.83902 13.64253 7.62805 0.998361 -3.289691 -1.880067
3.09630 13.45388 13.37650 2.171018 1.449107 1.641796
4.92228 16.28737 14.17147 -3.787847 1.277543 -1.771222
4.86414 14.87326 11.14800 0.950024 2.195855 1.752986
2.21412 16.42061 12.53505 1.384557 -2.304347 -2.479580
2.05925 11.95462 16.04418 2.185431 3.617686 0.399083
16.70946 14.03438 16.42608 1.574211 -3.895113 -1.235988
6.17365 16.63766 0.51740 1.148990 3.127180 1.992633
9.55905 2.59845 5.27093 -0.696391 2.903506 4.006046
7.90112 2.31532 1.08762 -5.047596 0.419529 -4.103983
10.90668 5.49804 5.57372 -3.882965 -1.030324 0.441508
11.54352 3.33533 3.09537 0.791694 3.575347 0.244742
8.43507 4.95492 3.12607 0.279071 0.092188 0.312388
8.18513 1.44031 7.70006 -3.175830 2.393030 0.019041
5.29625 2.53446 7.91204 -1.770207 -9.823555 2.734313
5.98767 16.77622 8.90758 2.356440 1.230884 2.563040
8.83057 2.87231 13.43207 4.042808 -0.041080 0.440487
7.17799 2.09513 10.55957 -1.187106 2.840644 -2.625237
10.41259 5.75165 13.71872 -2.957242 -0.775259 -1.093671
11.67385 3.32131 11.87469 -1.225768 3.758153 -0.884061
8.97222 4.70259 11.01683 -2.113375 -2.560644 2.888439
8.15945 0.52650 15.38309 0.560723 3.884971 0.854092
6.13863 4.84009 0.50748 2.487485 2.216256 1.328296
8.95296 7.96079 5.66990 3.799014 0.307883 1.422216
6.46324 7.76017 1.64995 -0.233321 1.162497 -3.360711
10.80060 10.47438 6.66700 -2.627676 1.624617 -2.093275
11.26572 9.37651 3.68556 1.122133 -1.089881 3.907741
8.47301 5.59373 7.82501 1.140141 12.626866 6.475210
5.79143 7.00125 7.72287 1.656735 -3.539646 0.100658
6.13870 5.00028 9.87503 4.285713 -0.035651 1.165040
9.69343 8.94656 14.21323 -0.933606 -1.397296 -2.572275
7.89262 7.70134 10.21547 -3.522323 -0.242886 -0.710188
10.89400 11.70118 12.64918 -2.816999 -0.281699 2.314311
10.59734 9.01189 11.05090 0.978477 3.888973 1.724436
7.91796 10.45861 11.85514 1.492639 -3.934876 -0.069310
8.63153 6.65338 16.33424 -2.961028 0.842725 -1.846938
5.69519 7.35465 15.60486 -2.103819 -3.047375 2.272779
6.71921 2.66772 5.43088 4.125554 -2.663910 -1.864327
5.96431 1.14044 3.00350 2.922075 -5.882625 -0.617893
8.22298 12.01631 7.51436 1.085814 3.286564 -0.711943
5.12339 13.11562 7.61017 1.606604 0.568162 -2.602037
9.08802 14.33982 13.26482 4.281050 1.354368 -1.163930
7.57081 14.23139 9.61966 -3.140239 1.708870 -1.734437
10.64361 0.24183 13.45738 -4.034639 0.166939 0.021341
10.75776 15.36875 10.80563 1.570565 1.737239 3.034231
7.79886 16.72805 11.66641 0.765133 -3.524335 -1.281179
9.76402 12.43703 15.46183 -1.949491 2.084261 -2.971028
14.92359 2.59027 5.48712 3.764892 0.323697 -0.248181
13.57251 3.43300 0.49291 -3.122137 -0.758298 1.858227
16.95074 5.10560 5.28761 -3.634507 0.013794 -0.967370
0.11690 2.79207 3.14813 -0.232772 3.907563 -0.102479
14.55219 4.94994 3.27540 -0.692518 -3.972479 -0.977315
14.96946 0.53929 8.06175 -0.783902 3.742134 -1.398588
13.04132 0.65847 10.65960 0.520535 -2.358029 -2.955536
14.62497 2.52587 13.27906 2.036917 1.671862 2.884329
13.76775 3.39112 9.22876 -2.105964 -1.825306 2.398077
14.33520 5.37052 14.81076 3.241518 0.852682 -1.195552
14.17446 5.35367 11.70557 -1.153453 -4.249877 1.372568
13.58964 0.75182 15.68641 1.485951 3.843463 0.019500
10.82864 2.62290 15.86659 0.701819 -3.190628 -1.191129
12.24325 6.00544 1.66777 4.160643 -0.915218 0.465060
16.88000 8.33691 5.74013 -3.975175 0.375006 -1.699597
14.01757 8.52981 2.48574 -3.165672 -2.566661 0.563599
16.57741 11.58012 5.45162 -3.667130 -1.034055 1.466564
16.25438 9.74348 3.09797 2.547011 1.852175 3.250194
13.96139 9.59988 5.33392 1.522887 -1.400914 -3.210778
10.72890 7.61344 8.16391 -0.453329 -3.512453 -3.662829
11.62663 5.76824 9.82049 3.118276 -2.639850 0.007447
15.03092 8.54247 15.24405 4.059226 -1.141930 -1.510611
12.60491 9.01921 8.58965 -0.825663 0.829005 3.140200
16.91973 11.20086 15.34056 -3.793261 0.310028 -2.413075
0.84674 8.80323 13.65146 -2.195112 3.255122 -1.328975
15.20317 6.41849 0.51238 -2.650768 2.485485 -2.179837
14.84137 14.33721 5.32066 3.534385 -0.551981 0.597333
13.96400 15.19851 16.93329 -1.448316 -2.681955 1.197426
16.95284 0.05706 5.49099 -3.490800 0.021573 0.086665
0.48540 14.74938 3.40949 -0.400060 4.050611 -0.518849
15.00388 16.34871 2.83576 0.291158 -3.402421 1.023365
14.04032 11.94106 7.52558 0.556956 3.626017 0.107030
11.17295 13.54481 7.61844 0.701473 -3.935874 0.283965
11.96220 11.85920 10.15499 2.093540 -1.227211 -3.120196
16.20267 13.58510 13.33419 -1.798810 2.185769 2.793314
13.62555 14.61482 9.41883 -3.516816 -1.054284 1.212922
16.26427 16.78899 14.07831 -3.370690 0.445671 -0.956154
16.34667 15.65638 11.05701 1.862370 0.641191 3.618596
13.54107 15.32766 12.63271 2.463242 0.902139 -3.181304
14.17092 12.39374 15.48338 1.831180 3.628775 -0.044377
12.02666 14.28245 14.40110 -1.292060 -3.076527 1.962211
2.78539 4.86349 2.92445 -0.341898 -2.473640 0.211021
0.66155 12.33071 1.86323 0.594187 0.377906 -0.420213
5.25730 2.11264 15.98012 0.069261 -2.176298 -0.016970
6.02133 3.97256 7.16562 -3.563694 4.495023 -0.167636
0.61867 11.31296 11.92857 4.512068 0.216284 -1.201392
4.66780 13.55859 16.05653 0.179890 0.275294 0.398940
2.13362 15.34748 9.62502 -1.065017 4.981160 1.194612
8.75275 10.78782 4.58425 0.956352 -3.899475 0.368133
8.65672 2.40749 3.14026 -0.473690 -3.042360 -0.169696
7.56410 14.92656 6.49783 1.439708 -2.166126 0.245318
11.91610 0.96205 1.27329 1.788851 -0.192668 -0.532204
12.54118 6.83025 4.65418 -6.994904 4.385030 -2.289850
13.56425 7.36523 10.10020 0.096135 -1.404238 -0.612407
13.63586 9.57992 11.42824 -3.961337 1.535117 0.941113
2.01797 3.93305 15.48680 -0.829753 1.341950 0.323235
0.80375 8.56666 10.61182 0.934127 -0.413078 0.927113
8.30937 4.36384 7.21995 3.396229 -1.731445 -0.746538
6.30921 10.12951 16.65540 -2.907628 -2.996953 -1.200630
8.18200 16.18593 2.72976 -0.225308 -1.389985 -3.445423
7.96781 16.99009 4.91516 -1.436229 2.347324 1.474854
4.06310 7.05130 9.70312 -2.160762 0.067937 -0.280547
1.31402 3.17137 11.79586 2.205367 -1.312103 -0.372767
7.41585 6.79751 13.35162 1.880779 0.977361 1.389209
4.87334 9.23942 5.07588 -1.660926 -0.096874 1.163165
2.03474 9.36713 1.28043 -1.718003 -1.483145 0.368138
15.50579 6.30942 7.96924 0.093034 -0.304164 0.630581
1.59217 7.89350 7.66931 -0.848680 -1.216711 -0.286913
1.01618 10.76735 8.69341 -0.220681 0.799697 -0.503238
2.85123 13.68495 9.02850 3.097034 -6.384132 -2.675180
7.43334 10.75577 2.64618 -1.818114 -0.973833 -2.661075
7.04587 11.97261 0.18871 2.193787 4.693407 1.787022
9.77021 12.84180 4.73798 4.267589 5.754062 0.758127
8.09370 15.13075 16.16795 1.353130 -0.966528 0.545650
15.14000 13.10801 2.18215 0.938205 0.784473 -1.250068
5.32451 9.80698 9.85383 -0.142244 1.038949 0.524270
7.01472 12.78886 13.82257 -0.744287 -2.250772 -0.219167
12.11618 14.73301 2.60554 -0.538257 2.214708 0.748752
11.72564 1.31011 7.69496 0.702291 0.125343 -1.226355
0.09913 4.75022 13.16037 -2.994551 1.541889 1.557838
14.18593 6.67565 4.84467 11.689659 -0.977828 1.310363
15.30585 10.50519 12.58344 -0.488422 0.924535 4.824065
12.78719 8.35314 16.47466 0.926790 0.663015 0.014485
11.62830 12.90093 0.35396 0.236487 0.040493 0.491502
3.25405 5.45203 2.14785 0.618455 0.085573 -0.599341
1.72453 12.44853 2.10086 1.348928 -0.677232 -0.293713
4.61918 2.39660 16.85031 0.180760 -0.238585 -0.338757
2.21381 5.58245 3.49558 -0.444078 0.216658 0.689141
0.30772 11.63078 1.09824 0.350893 -0.945853 -1.090648
5.56620 3.01239 15.45730 0.146561 0.289499 -0.204620
6.09066 8.98425 4.64380 0.773885 0.234453 -0.749536
2.25465 10.11844 0.19006 -0.253567 0.742166 -0.009724
15.02616 7.49102 8.52580 0.687832 -0.331129 -1.077338
2.44821 8.87864 7.41081 0.865697 -0.101062 0.061727
2.05469 10.48929 9.56838 -0.148319 1.006933 -0.844838
4.00032 12.94106 9.11471 0.423081 -1.263977 -0.691324
6.91999 12.02250 2.86724 -0.282322 -0.743961 -0.021745
7.28168 12.56670 1.33105 1.137913 2.581317 0.551758
8.51469 13.23112 4.53322 -0.369361 -0.021022 0.335947
6.97264 15.67022 15.68075 -0.343569 -0.729127 -0.410686
14.44854 12.31260 2.94213 -1.444584 -0.311983 0.882277
5.89164 10.04331 8.65060 0.795260 -0.163192 0.186038
6.84887 13.91690 13.14854 0.285953 0.894381 0.302686
11.95481 13.48876 3.04340 0.624249 -0.485094 -0.016044
10.65279 1.00744 8.42785 0.018486 -0.124593 0.884085
0.30692 5.85258 12.42758 -0.533430 0.345379 -0.198161
13.57921 5.50253 5.15189 3.358712 -1.659294 1.625715
16.01166 10.26352 11.52420 0.848129 -0.729080 -0.453737
11.50876 8.07798 16.35213 -1.137474 -0.737402 0.560724
11.75656 11.56616 0.26128 0.355262 -0.254279 -0.729298
6.94350 4.05846 6.70179 -1.284175 0.507620 -0.799563
6.02266 3.82655 8.24703 0.901031 1.995767 0.505904
5.55226 3.13600 6.62207 -0.116216 2.056521 -1.959161
0.02185 11.48346 12.74003 -0.850818 1.124214 1.868960
1.40498 12.07322 11.96262 0.440663 0.212899 -0.144622
0.07066 11.44014 11.02538 -0.330279 0.411740 -0.923522
5.74361 13.52190 15.75013 -1.235547 0.298405 0.068036
4.28901 14.60764 16.05071 0.052328 -0.538502 -0.195352
4.61265 13.19848 0.09949 -0.072850 0.102596 -0.158873
1.46569 14.61203 9.19356 -2.241684 1.157558 0.487504
2.52609 16.03007 8.84360 -0.133873 0.002470 0.205586
2.98741 14.93583 10.19233 -0.206258 1.688510 1.440384
7.85257 10.27839 4.30225 -0.314406 -1.243664 1.055134
8.47161 11.45049 5.32973 -1.294342 0.036122 1.695426
9.16913 11.39143 3.75663 -0.413025 -1.702968 -0.054227
9.56849 2.37730 3.75412 -0.092331 -0.912775 -0.937912
8.82238 1.83114 2.21237 0.650777 0.259030 0.770048
8.45608 3.47094 3.02150 0.509001 -0.014208 -0.245431
6.92795 15.49999 7.13377 -1.445688 0.614625 1.407388
7.35003 14.05094 5.85103 -0.440948 -0.361320 0.218163
6.95134 15.45641 5.73304 -0.076137 0.083914 -0.127583
12.63303 1.12943 2.11739 -0.492001 -0.093827 -0.509625
10.94552 1.31624 1.50454 -1.175469 0.364373 0.487859
11.90030 16.89627 1.01840 -0.117500 -0.056902 -0.095096
13.00548 6.06128 3.95186 -3.354203 0.229096 -1.403665
12.86315 6.77881 5.73267 -3.014222 0.527562 0.790354
11.44487 6.68621 4.68733 -0.717271 -0.490431 0.058865
14.07742 8.26805 9.96258 1.020369 0.729434 -0.674657
12.90828 7.42704 10.97012 -0.384406 -0.382517 -0.406072
14.23434 6.55197 10.22189 0.815959 -0.863360 0.322212
13.38842 10.09826 12.41141 -0.831609 -0.593644 -1.556325
13.82698 8.57546 11.64073 0.246466 -0.949200 0.970346
14.49590 9.99570 10.98826 0.001070 0.442201 -1.786042
2.24047 4.22299 14.45727 -0.421110 -0.298303 0.307237
2.88605 3.59352 16.02177 0.293099 -0.149518 0.058557
1.26100 3.17948 15.50644 -0.977497 -0.285108 -0.175408
1.36988 7.62737 10.52123 -0.409143 -0.065388 0.410245
16.73573 8.34898 10.68126 -0.171747 -0.125573 0.033226
1.01957 9.06362 9.65986 -0.425669 -0.565447 0.457380
7.84683 5.11973 6.45897 0.157777 -1.834886 -2.411431
7.69034 4.21029 8.15420 0.294456 -2.131932 0.353097
9.47992 4.52239 7.37356 0.540918 -2.740410 -1.341400
5.62910 11.02506 16.38858 0.387916 -2.463332 -0.252681
7.35625 10.33043 16.42758 0.113547 -1.538947 -0.582150
5.94765 9.29283 16.06802 -0.189813 -0.561867 -0.475932
8.73061 15.97532 1.80567 -0.122992 -0.277056 -0.414261
8.68482 0.00426 3.19359 0.339356 0.149567 -0.650461
8.22957 15.31352 3.36497 0.467058 -0.508296 -0.135121
9.01551 16.91394 4.72035 0.771882 -0.333491 0.522754
7.40313 16.14905 4.49904 0.157236 0.571191 0.653439
7.80963 0.05702 5.97396 0.059447 0.233187 0.652903
4.82725 6.32312 9.82177 0.276960 -0.645924 0.443525
4.45547 7.87938 9.11874 -0.300407 -0.008179 0.241122
3.66790 7.34089 10.68610 0.145091 0.213606 -0.078319
1.42423 2.08865 11.67720 0.334064 0.186777 -0.245350
1.63683 3.34659 12.84320 0.033917 -0.249943 -0.777758
0.28923 3.45289 11.61449 -0.008998 -0.523308 -0.545072
6.56918 6.90204 14.05420 0.650796 0.060882 -0.674687
7.46950 7.51034 12.50839 0.610044 -0.582038 0.741300
7.42123 5.85768 12.90028 0.132430 -1.755065 -0.447958
-----------------------------------------------------------------------------------
total drift: 0.037755 0.043656 -0.047954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.7769504574 eV
energy without entropy= -1806.7416379579 energy(sigma->0) = -1806.76517962
d Force = 0.7174629E-01[ 0.717E-01, 0.718E-01] d Energy = 0.7172919E-01 0.171E-04
d Force =-0.1366271E-01[-0.139E-01,-0.135E-01] d Ewald =-0.1366268E-01-0.269E-07
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.59E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 225 -------------------------------------------
--------------------------------------------
Iteration 225( 1) number of electron 1312.0000223 magnetization
--------------------------------------------
Iteration 225( 2) number of electron 1312.0000223 magnetization
--------------------------------------------
Iteration 225( 3) number of electron 1312.0000223 magnetization
--------------------------------------------
Iteration 225( 4) number of electron 1312.0000223 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -537.1905509 -511.1704044 -548.1110467 -5.4084142 -5.1583497 35.7284263
in kB -175.1830903 -166.6976661 -178.7443707 -1.7637368 -1.6821883 11.6513891
external PRESSURE = -173.5417090 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.58 kB
total pressure = -168.97 kB
Total+kin. -170.560 -161.634 -174.705 -2.394 -1.218 11.848
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12578 1.33411 16.78671 0.159116 -0.561753 0.009464
4.13305 1.63245 6.54991 -1.972434 -0.782590 -1.268980
1.37458 3.74459 1.97369 -1.127703 -0.289689 -0.651749
4.15653 4.05851 4.13309 0.998047 0.466644 1.306811
1.77534 1.76861 8.62207 -0.054767 0.922293 0.077794
4.08466 1.03065 14.66431 -0.899622 -0.741434 -1.319327
2.40421 4.12556 10.64571 0.841748 1.045270 -1.725556
4.57209 3.98586 13.02816 0.332240 -0.039805 -0.379335
1.39760 5.47872 16.39113 -1.170238 1.042020 0.614478
4.99811 5.44267 6.83973 -2.599114 1.630575 -1.119649
0.97765 10.60016 2.66121 -0.630825 -0.123777 2.321001
3.99658 10.73577 3.83898 -1.204154 0.994659 -1.831447
2.63372 6.35201 8.69424 0.749025 -2.510775 -0.122432
4.00000 6.59925 15.27432 -0.782618 0.236918 0.457368
1.39363 9.61599 12.04131 1.260770 -0.616883 1.780535
4.21392 9.19022 13.34298 -0.243695 0.348215 -0.754912
1.23974 13.26257 0.27218 -0.179841 1.192709 -1.005444
4.01265 13.25760 5.88004 -1.405241 -0.486279 -0.184092
1.52308 15.85430 2.12298 -0.278032 0.214043 -0.073250
4.09554 16.17171 4.29980 -0.276737 0.080561 -0.406374
1.49056 12.63320 7.77037 -0.653178 -0.231374 -3.141887
3.63646 12.44969 15.00138 -1.630289 -0.905977 -1.464982
1.20743 16.34068 10.87264 -2.836795 2.543062 2.525931
3.82908 15.30101 12.83654 -0.623196 -0.146609 0.232018
6.87294 1.21347 16.74852 0.917047 -0.870504 0.172425
8.16602 2.78265 6.40227 1.803146 -4.774349 -1.306413
7.01206 3.80932 2.00139 -0.549486 0.272430 -0.957959
10.05414 4.15641 4.24519 0.621115 -0.107450 -0.361559
6.64468 1.48596 8.77836 0.901148 -1.005976 1.150511
9.63992 1.56328 14.56410 0.058309 0.077598 -0.355711
7.18916 3.98575 11.03543 0.112711 -0.656900 0.459162
9.98141 4.17257 12.52765 0.275498 0.360268 0.203680
6.73086 6.66310 0.02282 0.716270 -0.272147 0.610242
9.77622 6.67868 6.79507 1.617014 2.662997 -0.150127
6.05604 9.64823 1.45938 -2.102819 -1.492730 0.303654
10.02036 9.58396 5.21327 1.081382 -0.464390 0.476873
7.09496 6.38662 8.93321 -1.779654 1.409786 1.194832
8.98471 7.02950 14.35924 2.068283 -0.077959 0.737421
6.78176 9.00621 11.19183 2.080334 0.150130 0.657384
9.74271 9.99677 12.45083 0.101711 -0.277599 -0.532083
8.04921 13.04850 15.67233 2.410691 1.056238 -0.856024
10.01589 12.21763 6.77342 0.401427 -0.246329 2.678267
6.37607 16.55781 2.34513 -1.476835 0.403235 -1.325141
7.28213 1.58783 4.11771 -1.918502 -0.154452 0.004419
7.09298 13.60775 7.76683 0.353180 -1.776850 1.796696
10.46764 13.17531 13.93471 0.077340 -0.242864 0.308811
6.58151 15.69823 10.38856 0.745765 -0.908360 -0.424299
9.59140 15.91739 12.30865 0.458305 -0.337693 0.021956
12.48509 1.94943 16.77903 0.852574 0.998376 -1.362680
16.02821 1.43629 6.61495 0.283442 -0.108848 0.308413
12.96966 4.36800 2.16937 -0.659758 -0.459144 -1.605821
15.86318 3.83913 4.27541 1.277307 -0.266168 0.296229
13.44096 1.46968 8.94776 1.335811 0.175488 2.340801
15.24549 1.38101 14.75714 -0.716077 -0.495730 0.058970
12.79639 4.42790 10.67362 -0.680119 0.405448 -0.294414
14.98467 4.45582 13.25845 -2.301947 0.689758 0.258238
13.59477 7.26359 1.11770 0.619995 -0.892166 1.181536
15.95906 6.65397 5.90992 4.164545 0.584671 0.210007
12.95746 8.58258 4.06365 0.021256 3.963320 -2.365702
15.87901 9.79879 4.92969 0.534972 -0.296030 -0.993128
12.46346 7.05871 8.59669 -3.910749 2.329664 2.492034
15.51320 6.68380 15.65001 -0.402530 -0.341807 0.228716
12.18784 9.87657 10.26812 -2.314659 0.285327 -2.878322
16.31794 9.70806 14.26824 2.153719 -1.297340 2.263912
13.01024 13.74114 15.98949 1.261721 0.154368 -1.170977
15.55988 12.86787 6.47539 0.219425 0.666860 -0.021255
14.10411 14.92398 1.83901 0.183991 0.871212 -0.581950
16.05415 15.63926 4.31998 0.016862 -0.279232 -1.131123
12.70965 12.95914 8.67657 -0.632726 0.020513 0.354218
15.95784 12.85708 15.13093 0.294347 -0.371915 0.273066
12.74477 15.72287 10.85357 0.361554 0.549452 0.269304
15.55692 15.38968 12.82257 0.333171 -0.028746 -1.049311
0.33883 16.97316 1.02807 3.883256 0.412774 -0.173682
3.19963 3.00470 5.51382 3.754595 -1.156043 -0.583467
2.25476 2.50731 0.79261 -4.010689 -0.424805 0.836046
4.97286 5.56992 4.98745 -1.488385 -2.632951 1.880006
5.55648 2.99058 3.19891 -1.187585 6.878985 -0.460145
2.81887 0.57942 7.54296 0.224393 4.139919 0.314414
0.40438 2.59077 7.48156 0.057027 -3.858439 0.534375
0.91562 1.09854 10.21989 2.074264 -2.429770 -2.748557
3.98606 2.09319 12.98175 1.296151 1.950788 3.139148
3.04034 3.05329 9.23890 -3.824922 -0.943733 1.366822
4.06710 4.69823 14.77744 3.010217 3.297861 -3.310486
6.48946 4.10806 12.84182 -2.848433 -0.741042 -3.222028
3.80143 4.98129 11.63105 -0.715416 -3.939365 1.387378
2.19220 0.49605 15.28486 1.366562 2.499289 1.925289
16.54707 2.37066 15.98722 0.184218 -4.005457 -0.808909
0.42725 4.96787 0.90981 3.842725 -1.196023 -0.669643
4.81660 12.47463 4.30876 -2.996227 -1.132845 2.261868
4.24511 10.17772 1.99453 3.658694 0.759448 2.686141
2.09348 10.81503 4.20413 1.893049 -0.918289 -3.779650
3.25036 5.11317 7.45208 2.546880 3.258204 0.836335
1.46656 5.48758 9.85876 3.703140 -1.084576 -0.723630
3.10528 7.78235 14.06496 4.666110 0.013921 1.178649
4.72246 10.71741 14.65875 -3.505480 0.002577 -2.334919
5.83271 8.27522 12.68937 -3.123789 4.536940 -1.822720
3.28417 9.89040 11.90854 -1.504233 -2.156646 3.584461
2.90885 6.54612 16.79381 -0.174808 -1.622097 -3.750202
0.31389 6.41619 15.17168 -1.789179 -0.517409 4.468787
3.34314 15.06207 5.60776 3.081649 -1.117162 -2.340669
2.45089 14.64313 0.89981 -3.948499 -0.141238 1.271530
5.13420 0.54546 5.29165 -4.354890 -0.965123 1.294756
5.28145 15.28441 3.14782 -0.476461 3.790427 1.079574
2.75651 0.00760 3.14771 0.335730 -3.821436 0.320776
2.35896 12.28514 6.13549 2.025679 2.965582 2.696624
16.83900 13.64246 7.62804 0.996950 -3.289188 -1.881533
3.09631 13.45393 13.37651 2.170637 1.448383 1.642670
4.92227 16.28745 14.17141 -3.788428 1.276842 -1.771066
4.86418 14.87328 11.14807 0.949790 2.195839 1.753178
2.21412 16.42057 12.53498 1.384885 -2.304114 -2.478257
2.05929 11.95464 16.04421 2.183080 3.617811 0.402023
16.70951 14.03431 16.42608 1.574490 -3.894938 -1.233191
6.17367 16.63774 0.51737 1.148780 3.126749 1.992920
9.55899 2.59847 5.27104 -0.695898 2.902883 4.002663
7.90107 2.31535 1.08752 -5.047022 0.419791 -4.102437
10.90664 5.49802 5.57367 -3.884081 -1.032090 0.443652
11.54352 3.33536 3.09536 0.791695 3.574180 0.244393
8.43509 4.95492 3.12610 0.279234 0.091234 0.312664
8.18513 1.44038 7.70014 -3.175942 2.392882 0.018434
5.29625 2.53431 7.91208 -1.766198 -9.818841 2.730439
5.98772 16.77635 8.90756 2.355949 1.229503 2.563630
8.83058 2.87234 13.43212 4.042930 -0.041014 0.440326
7.17797 2.09516 10.55956 -1.187382 2.840660 -2.625198
10.41258 5.75166 13.71871 -2.956976 -0.775579 -1.093878
11.67387 3.32135 11.87468 -1.225942 3.758257 -0.883900
8.97219 4.70254 11.01683 -2.113352 -2.560206 2.888592
8.15950 0.52657 15.38309 0.560938 3.884461 0.853840
6.13866 4.84009 0.50750 2.487277 2.216391 1.328108
8.95292 7.96075 5.66992 3.799202 0.307491 1.422886
6.46325 7.76021 1.64992 -0.234012 1.162291 -3.360265
10.80057 10.47441 6.66693 -2.626732 1.623887 -2.091883
11.26571 9.37650 3.68553 1.122869 -1.089162 3.907958
8.47294 5.59386 7.82511 1.134321 12.601375 6.462610
5.79142 7.00118 7.72289 1.657051 -3.538529 0.101297
6.13867 5.00030 9.87509 4.286174 -0.035087 1.164873
9.69342 8.94652 14.21326 -0.933676 -1.397302 -2.572557
7.89259 7.70136 10.21548 -3.522121 -0.243272 -0.710274
10.89403 11.70118 12.64921 -2.816662 -0.280965 2.314355
10.59733 9.01194 11.05088 0.978077 3.888590 1.724519
7.91795 10.45854 11.85508 1.492627 -3.934752 -0.069281
8.63155 6.65335 16.33418 -2.961172 0.842801 -1.847094
5.69517 7.35459 15.60484 -2.104167 -3.047259 2.273005
6.71929 2.66771 5.43090 4.124959 -2.664416 -1.865184
5.96439 1.14029 3.00343 2.921164 -5.878133 -0.616430
8.22304 12.01625 7.51430 1.085651 3.286205 -0.711027
5.12338 13.11563 7.61014 1.606773 0.567539 -2.602265
9.08806 14.33992 13.26481 4.281062 1.353563 -1.163587
7.57079 14.23137 9.61973 -3.140267 1.709132 -1.734194
10.64357 0.24185 13.45735 -4.034514 0.166878 0.021594
10.75778 15.36870 10.80575 1.570294 1.737226 3.034008
7.79885 16.72799 11.66639 0.764759 -3.524033 -1.281342
9.76395 12.43709 15.46175 -1.947902 2.084291 -2.971096
14.92369 2.59024 5.48711 3.764423 0.322979 -0.247942
13.57246 3.43294 0.49288 -3.122233 -0.758696 1.857911
16.95071 5.10557 5.28763 -3.632965 0.011991 -0.967120
0.11699 2.79206 3.14820 -0.233246 3.907077 -0.102969
14.55218 4.94983 3.27537 -0.692405 -3.972046 -0.976450
14.96945 0.53927 8.06169 -0.783121 3.741970 -1.399128
13.04131 0.65843 10.65954 0.520778 -2.357742 -2.955596
14.62501 2.52590 13.27919 2.036641 1.671374 2.883853
13.76766 3.39114 9.22871 -2.105224 -1.825111 2.398150
14.33528 5.37051 14.81079 3.241421 0.852701 -1.196194
14.17448 5.35367 11.70557 -1.153530 -4.250113 1.372772
13.58957 0.75194 15.68641 1.485782 3.842259 0.019925
10.82867 2.62286 15.86664 0.702349 -3.190412 -1.190606
12.24327 6.00546 1.66781 4.160776 -0.915620 0.464629
16.87995 8.33686 5.74012 -3.974208 0.376982 -1.700167
14.01750 8.52988 2.48578 -3.164206 -2.565928 0.563501
16.57732 11.58018 5.45163 -3.666460 -1.034325 1.464927
16.25436 9.74351 3.09805 2.548511 1.853794 3.247844
13.96143 9.59981 5.33391 1.523622 -1.398758 -3.210701
10.72886 7.61339 8.16390 -0.453138 -3.511963 -3.662308
11.62666 5.76817 9.82049 3.118014 -2.639356 0.007759
15.03100 8.54248 15.24404 4.059421 -1.141439 -1.510470
12.60491 9.01922 8.58966 -0.825734 0.827944 3.140110
16.91966 11.20088 15.34055 -3.792825 0.311743 -2.411142
0.84675 8.80325 13.65143 -2.194914 3.254887 -1.328206
15.20309 6.41852 0.51231 -2.649863 2.485337 -2.178956
14.84140 14.33718 5.32066 3.534318 -0.550652 0.594754
13.96397 15.19846 16.93341 -1.446690 -2.681865 1.199815
16.95280 0.05707 5.49099 -3.491030 0.019929 0.085072
0.48539 14.74948 3.40953 -0.401241 4.049562 -0.519173
15.00391 16.34861 2.83573 0.289676 -3.404002 1.022201
14.04027 11.94114 7.52560 0.557419 3.625340 0.106025
11.17295 13.54475 7.61841 0.701415 -3.935596 0.284225
11.96230 11.85923 10.15501 2.092841 -1.227560 -3.120179
16.20266 13.58516 13.33425 -1.798875 2.184742 2.794925
13.62546 14.61479 9.41880 -3.516515 -1.054299 1.212926
16.26419 16.78902 14.07823 -3.370536 0.445118 -0.955379
16.34666 15.65646 11.05703 1.862005 0.640645 3.619518
13.54109 15.32773 12.63263 2.463454 0.901629 -3.180447
14.17092 12.39378 15.48340 1.831150 3.629037 -0.043226
12.02662 14.28242 14.40112 -1.290228 -3.076230 1.963446
2.78545 4.86344 2.92448 -0.343225 -2.470150 0.209175
0.66167 12.33074 1.86323 0.593958 0.372060 -0.423913
5.25732 2.11258 15.98013 0.067365 -2.174265 -0.015586
6.02132 3.97277 7.16556 -3.571768 4.487630 -0.163354
0.61879 11.31298 11.92856 4.513757 0.216683 -1.204525
4.66775 13.55858 16.05645 0.179963 0.278482 0.402636
2.13359 15.34760 9.62505 -1.059711 4.977594 1.193959
8.75280 10.78770 4.58430 0.956466 -3.900048 0.364654
8.65676 2.40739 3.14019 -0.472131 -3.040617 -0.168696
7.56413 14.92649 6.49781 1.434415 -2.163653 0.242381
11.91616 0.96206 1.27327 1.790426 -0.194293 -0.531122
12.54097 6.83024 4.65410 -6.991498 4.376162 -2.281074
13.56427 7.36520 10.10025 0.091188 -1.406934 -0.612375
13.63581 9.57990 11.42822 -3.963877 1.537206 0.944060
2.01796 3.93304 15.48673 -0.831565 1.343491 0.324946
0.80371 8.56666 10.61186 0.933452 -0.416726 0.925621
8.30946 4.36380 7.21995 3.398570 -1.719073 -0.741449
6.30921 10.12940 16.65538 -2.909482 -2.994327 -1.200049
8.18199 16.18598 2.72972 -0.225000 -1.392960 -3.447170
7.96780 16.98999 4.91526 -1.437207 2.350285 1.472235
4.06312 7.05126 9.70317 -2.163454 0.068852 -0.280583
1.31413 3.17141 11.79579 2.205723 -1.312218 -0.368978
7.41581 6.79745 13.35166 1.882500 0.980138 1.388703
4.87340 9.23942 5.07583 -1.661996 -0.096822 1.163471
2.03477 9.36709 1.28051 -1.719059 -1.478997 0.366234
15.50576 6.30938 7.96925 0.091987 -0.300253 0.631303
1.59216 7.89349 7.66930 -0.847899 -1.216082 -0.286838
1.01616 10.76734 8.69338 -0.217674 0.799274 -0.501202
2.85130 13.68491 9.02847 3.097803 -6.379264 -2.670854
7.43334 10.75579 2.64617 -1.818939 -0.970420 -2.658575
7.04588 11.97266 0.18869 2.191317 4.688678 1.786751
9.77024 12.84182 4.73802 4.266564 5.751482 0.757952
8.09369 15.13078 16.16796 1.352692 -0.966653 0.545132
15.13997 13.10801 2.18206 0.939783 0.781075 -1.251715
5.32446 9.80697 9.85386 -0.140787 1.038601 0.522303
7.01476 12.78882 13.82261 -0.743987 -2.251334 -0.219299
12.11615 14.73304 2.60551 -0.534928 2.212671 0.749063
11.72564 1.31016 7.69495 0.701196 0.125603 -1.225617
0.09911 4.75027 13.16040 -2.989954 1.540001 1.555991
14.18603 6.67563 4.84470 11.679901 -0.977485 1.313172
15.30591 10.50520 12.58347 -0.491969 0.924904 4.824890
12.78721 8.35310 16.47467 0.926748 0.663419 0.014511
11.62834 12.90095 0.35395 0.237660 0.037733 0.491194
3.25385 5.45222 2.14778 0.617981 0.083694 -0.597245
1.72486 12.44841 2.10070 1.342856 -0.676241 -0.293265
4.61919 2.39645 16.85048 0.182220 -0.238810 -0.341374
2.21370 5.58238 3.49558 -0.443113 0.215208 0.688748
0.30826 11.63040 1.09809 0.352303 -0.940679 -1.085962
5.56613 3.01237 15.45724 0.146176 0.288678 -0.203594
6.09063 8.98428 4.64357 0.774491 0.234270 -0.749955
2.25442 10.11867 0.19017 -0.253540 0.740229 -0.008699
15.02628 7.49126 8.52580 0.688719 -0.334607 -1.078363
2.44835 8.87856 7.41085 0.865002 -0.101405 0.061889
2.05503 10.48954 9.56828 -0.151737 1.006401 -0.846659
4.00053 12.94067 9.11445 0.418180 -1.260596 -0.691419
6.91991 12.02270 2.86714 -0.281049 -0.747082 -0.022239
7.28178 12.56709 1.33090 1.137210 2.579198 0.549964
8.51470 13.23107 4.53322 -0.369584 -0.020824 0.335847
6.97247 15.66988 15.68068 -0.343223 -0.728303 -0.410283
14.44860 12.31257 2.94202 -1.443556 -0.312759 0.883258
5.89166 10.04333 8.65056 0.794251 -0.163505 0.187863
6.84854 13.91675 13.14847 0.286031 0.894858 0.302540
11.95493 13.48874 3.04332 0.623454 -0.484666 -0.015535
10.65285 1.00710 8.42785 0.019718 -0.124487 0.883018
0.30655 5.85270 12.42753 -0.532945 0.344981 -0.198277
13.57985 5.50220 5.15236 3.353600 -1.647214 1.621530
16.01176 10.26353 11.52441 0.849577 -0.729791 -0.456877
11.50885 8.07764 16.35205 -1.137290 -0.737464 0.560513
11.75684 11.56616 0.26106 0.354573 -0.252586 -0.728936
6.94313 4.05843 6.70144 -1.274275 0.509711 -0.801094
6.02244 3.82708 8.24708 0.899550 1.991532 0.501778
5.55228 3.13645 6.62153 -0.117844 2.056152 -1.952187
0.02236 11.48379 12.74013 -0.854336 1.124081 1.872744
1.40518 12.07323 11.96249 0.440764 0.211616 -0.145339
0.07061 11.44039 11.02550 -0.330350 0.411351 -0.923283
5.74362 13.52200 15.75014 -1.236559 0.298262 0.067816
4.28885 14.60770 16.05095 0.053526 -0.541348 -0.196109
4.61266 13.19833 0.09941 -0.072592 0.102881 -0.160038
1.46539 14.61233 9.19360 -2.238184 1.155419 0.486758
2.52619 16.03031 8.84369 -0.134805 0.001113 0.206337
2.98744 14.93644 10.19289 -0.209166 1.684923 1.434051
7.85252 10.27832 4.30263 -0.315257 -1.244336 1.051932
8.47146 11.45025 5.32965 -1.294144 0.041170 1.699813
9.16915 11.39135 3.75672 -0.413012 -1.702659 -0.054886
9.56851 2.37706 3.75407 -0.092070 -0.913505 -0.936557
8.82250 1.83087 2.21240 0.649860 0.260962 0.769897
8.45656 3.47106 3.02183 0.506094 -0.015785 -0.248737
6.92784 15.49994 7.13383 -1.443653 0.611987 1.404768
7.35001 14.05062 5.85113 -0.440829 -0.358167 0.219810
6.95124 15.45645 5.73289 -0.073138 0.080581 -0.123713
12.63321 1.12940 2.11738 -0.494036 -0.093988 -0.511002
10.94561 1.31645 1.50436 -1.175313 0.363843 0.488725
11.90030 16.89624 1.01834 -0.117993 -0.055223 -0.094641
13.00494 6.06105 3.95143 -3.349385 0.235075 -1.392511
12.86246 6.77914 5.73301 -3.011148 0.526435 0.776284
11.44455 6.68612 4.68750 -0.710974 -0.488027 0.054355
14.07743 8.26789 9.96256 1.022238 0.733350 -0.674457
12.90808 7.42699 10.97004 -0.383224 -0.381408 -0.406305
14.23422 6.55187 10.22205 0.816615 -0.863817 0.321790
13.38805 10.09828 12.41138 -0.829036 -0.593301 -1.557323
13.82726 8.57566 11.64100 0.246284 -0.954013 0.969850
14.49564 9.99572 10.98807 0.005605 0.445124 -1.785912
2.24032 4.22312 14.45726 -0.419803 -0.298152 0.305553
2.88594 3.59362 16.02186 0.294806 -0.150396 0.058349
1.26097 3.17950 15.50636 -0.977584 -0.285375 -0.175299
1.36994 7.62741 10.52088 -0.410003 -0.064724 0.412347
16.73567 8.34882 10.68116 -0.170291 -0.125191 0.033412
1.01959 9.06342 9.65987 -0.425686 -0.562436 0.455853
7.84656 5.11942 6.45820 0.165097 -1.835250 -2.398889
7.69018 4.20939 8.15429 0.302411 -2.122621 0.346507
9.48066 4.52188 7.37312 0.526269 -2.733821 -1.338882
5.62870 11.02473 16.38827 0.392456 -2.462784 -0.250286
7.35626 10.33015 16.42728 0.112130 -1.537040 -0.581050
5.94749 9.29256 16.06823 -0.188872 -0.561083 -0.475739
8.73067 15.97536 1.80563 -0.123962 -0.277313 -0.414398
8.68505 0.00415 3.19336 0.340191 0.153289 -0.646442
8.22958 15.31353 3.36486 0.466936 -0.508744 -0.134201
9.01550 16.91384 4.72067 0.773129 -0.333971 0.520955
7.40297 16.14911 4.49910 0.157311 0.569734 0.652377
7.80952 0.05703 5.97399 0.058773 0.233078 0.654907
4.82725 6.32315 9.82185 0.278582 -0.647802 0.443623
4.45539 7.87917 9.11852 -0.299809 -0.006770 0.242044
3.66782 7.34079 10.68615 0.145771 0.214344 -0.079238
1.42422 2.08864 11.67735 0.333139 0.186030 -0.246740
1.63725 3.34630 12.84313 0.032358 -0.247577 -0.776684
0.28941 3.45295 11.61438 -0.012804 -0.522084 -0.544539
6.56928 6.90207 14.05439 0.649518 0.061797 -0.676095
7.46998 7.50996 12.50815 0.607139 -0.580190 0.741830
7.42117 5.85768 12.90034 0.132172 -1.758264 -0.448021
-----------------------------------------------------------------------------------
total drift: 0.037536 0.041957 -0.047613
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.8489161064 eV
energy without entropy= -1806.8124548611 energy(sigma->0) = -1806.83676236
d Force = 0.7197348E-01[ 0.719E-01, 0.720E-01] d Energy = 0.7196565E-01 0.783E-05
d Force =-0.1398603E-01[-0.142E-01,-0.138E-01] d Ewald =-0.1398579E-01-0.240E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.59E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 226 -------------------------------------------
--------------------------------------------
Iteration 226( 1) number of electron 1312.0000222 magnetization
--------------------------------------------
Iteration 226( 2) number of electron 1312.0000222 magnetization
--------------------------------------------
Iteration 226( 3) number of electron 1312.0000222 magnetization
--------------------------------------------
Iteration 226( 4) number of electron 1312.0000222 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -537.3254242 -511.2843088 -548.2182479 -5.3987178 -5.1808832 35.7125722
in kB -175.2270738 -166.7348115 -178.7793301 -1.7605746 -1.6895367 11.6462189
external PRESSURE = -173.5804051 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.59 kB
total pressure = -168.99 kB
Total+kin. -170.589 -161.650 -174.729 -2.394 -1.223 11.845
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12579 1.33404 16.78672 0.159475 -0.559090 0.008129
4.13300 1.63244 6.54992 -1.969227 -0.780758 -1.266789
1.37454 3.74456 1.97369 -1.127077 -0.289647 -0.651037
4.15652 4.05851 4.13306 0.999381 0.466143 1.306950
1.77534 1.76861 8.62212 -0.054631 0.921621 0.078122
4.08461 1.03064 14.66431 -0.898795 -0.741251 -1.318933
2.40422 4.12552 10.64570 0.842724 1.046062 -1.726567
4.57202 3.98588 13.02811 0.332660 -0.039685 -0.378790
1.39760 5.47871 16.39118 -1.170886 1.040732 0.613052
4.99812 5.44264 6.83969 -2.600310 1.633036 -1.120058
0.97764 10.60018 2.66121 -0.629994 -0.130121 2.325634
3.99660 10.73579 3.83899 -1.201505 0.994738 -1.831265
2.63375 6.35205 8.69425 0.748973 -2.512624 -0.122317
4.00001 6.59928 15.27432 -0.782274 0.235227 0.456417
1.39358 9.61596 12.04128 1.261718 -0.615960 1.780597
4.21393 9.19019 13.34301 -0.243867 0.347668 -0.757257
1.23972 13.26257 0.27216 -0.176622 1.196017 -1.013210
4.01268 13.25758 5.88001 -1.405315 -0.485639 -0.182394
1.52304 15.85430 2.12295 -0.276890 0.218371 -0.072257
4.09547 16.17169 4.29979 -0.274703 0.080755 -0.405635
1.49059 12.63320 7.77031 -0.653634 -0.230398 -3.139646
3.63650 12.44972 15.00138 -1.628467 -0.905961 -1.468418
1.20744 16.34069 10.87265 -2.837657 2.543684 2.526198
3.82902 15.30106 12.83657 -0.622272 -0.145920 0.231243
6.87289 1.21348 16.74854 0.917856 -0.870464 0.172263
8.16603 2.78260 6.40222 1.803956 -4.772765 -1.303643
7.01206 3.80929 2.00136 -0.548168 0.271599 -0.957172
10.05410 4.15641 4.24517 0.621518 -0.107356 -0.361039
6.64463 1.48594 8.77840 0.899621 -1.003537 1.147777
9.63988 1.56332 14.56410 0.057794 0.076769 -0.355291
7.18915 3.98576 11.03545 0.112535 -0.657531 0.459045
9.98145 4.17256 12.52764 0.275120 0.360485 0.204047
6.73086 6.66311 0.02283 0.716320 -0.272750 0.610256
9.77622 6.67873 6.79506 1.613809 2.660522 -0.149015
6.05601 9.64822 1.45942 -2.099230 -1.491769 0.302447
10.02034 9.58396 5.21333 1.082181 -0.464296 0.476694
7.09496 6.38663 8.93329 -1.778289 1.407729 1.192121
8.98467 7.02949 14.35927 2.068837 -0.078305 0.737763
6.78177 9.00620 11.19182 2.079295 0.150756 0.657817
9.74274 9.99673 12.45078 0.101102 -0.277791 -0.531926
8.04922 13.04850 15.67237 2.409750 1.057406 -0.856232
10.01589 12.21765 6.77352 0.400544 -0.246814 2.675705
6.37604 16.55781 2.34512 -1.475032 0.403408 -1.325580
7.28214 1.58785 4.11772 -1.917240 -0.156676 0.003802
7.09295 13.60767 7.76685 0.353854 -1.776086 1.796362
10.46768 13.17535 13.93465 0.075001 -0.243757 0.308646
6.58155 15.69827 10.38855 0.746199 -0.908764 -0.423523
9.59138 15.91736 12.30867 0.458571 -0.337044 0.021700
12.48509 1.94944 16.77899 0.853049 0.999298 -1.363514
16.02824 1.43626 6.61493 0.282656 -0.107369 0.309577
12.96962 4.36798 2.16933 -0.659550 -0.458776 -1.605195
15.86318 3.83912 4.27543 1.277421 -0.265993 0.295290
13.44099 1.46966 8.94773 1.335325 0.175531 2.341037
15.24549 1.38100 14.75710 -0.716056 -0.494385 0.058851
12.79638 4.42795 10.67362 -0.680653 0.405308 -0.294684
14.98465 4.45580 13.25845 -2.299364 0.690001 0.259183
13.59483 7.26361 1.11773 0.619298 -0.892788 1.181205
15.95911 6.65402 5.90994 4.164263 0.584310 0.211689
12.95747 8.58263 4.06371 0.018390 3.960710 -2.366756
15.87906 9.79874 4.92971 0.532821 -0.296824 -0.989832
12.46338 7.05876 8.59669 -3.909006 2.329792 2.492365
15.51321 6.68381 15.64998 -0.402457 -0.342411 0.229156
12.18783 9.87659 10.26809 -2.313901 0.284302 -2.878282
16.31799 9.70805 14.26822 2.152090 -1.298439 2.261427
13.01026 13.74113 15.98947 1.258969 0.153599 -1.172992
15.55989 12.86785 6.47538 0.219817 0.666239 -0.017755
14.10414 14.92397 1.83898 0.182235 0.877919 -0.583126
16.05417 15.63925 4.32002 0.018017 -0.278007 -1.127926
12.70961 12.95915 8.67661 -0.632420 0.020745 0.354410
15.95781 12.85706 15.13092 0.295300 -0.373842 0.269402
12.74479 15.72286 10.85356 0.361174 0.549122 0.269360
15.55692 15.38969 12.82257 0.332784 -0.026680 -1.050894
0.33885 16.97317 1.02810 3.883096 0.410499 -0.172860
3.19969 3.00475 5.51385 3.754183 -1.156551 -0.583381
2.25467 2.50730 0.79256 -4.010027 -0.425580 0.836071
4.97285 5.56982 4.98747 -1.488732 -2.632088 1.878689
5.55641 2.99068 3.19895 -1.187649 6.876319 -0.459530
2.81889 0.57946 7.54295 0.224597 4.140206 0.313945
0.40439 2.59068 7.48163 0.056708 -3.858451 0.533617
0.91559 1.09849 10.21987 2.074358 -2.429506 -2.748503
3.98608 2.09320 12.98179 1.295760 1.950818 3.138667
3.04031 3.05326 9.23893 -3.824576 -0.943686 1.366139
4.06712 4.69836 14.77741 3.009188 3.297342 -3.309634
6.48939 4.10806 12.84177 -2.847865 -0.740954 -3.221850
3.80138 4.98128 11.63110 -0.714715 -3.938957 1.386922
2.19223 0.49604 15.28484 1.366384 2.498655 1.925463
16.54716 2.37063 15.98717 0.183932 -4.005753 -0.808406
0.42732 4.96786 0.90982 3.841972 -1.195641 -0.669058
4.81657 12.47467 4.30883 -2.996939 -1.133837 2.260908
4.24509 10.17778 1.99460 3.657626 0.759722 2.686481
2.09351 10.81504 4.20408 1.890670 -0.917676 -3.780701
3.25036 5.11323 7.45208 2.547027 3.258026 0.836210
1.46660 5.48759 9.85878 3.702263 -1.084521 -0.723800
3.10535 7.78237 14.06494 4.665663 0.014405 1.178769
4.72246 10.71747 14.65878 -3.506492 0.003706 -2.334292
5.83264 8.27534 12.68928 -3.121512 4.534785 -1.821369
3.28416 9.89041 11.90856 -1.504139 -2.157076 3.584917
2.90883 6.54605 16.79372 -0.174367 -1.620533 -3.748338
0.31389 6.41619 15.17179 -1.788865 -0.516642 4.468674
3.34320 15.06212 5.60773 3.080818 -1.117058 -2.341383
2.45089 14.64305 0.89983 -3.950530 -0.143419 1.271372
5.13413 0.54553 5.29165 -4.355040 -0.964995 1.294887
5.28146 15.28446 3.14778 -0.477083 3.789215 1.079469
2.75654 0.00751 3.14763 0.334002 -3.821764 0.320373
2.35894 12.28518 6.13553 2.026007 2.965018 2.695483
16.83899 13.64240 7.62803 0.995759 -3.289032 -1.883111
3.09632 13.45397 13.37653 2.170098 1.447384 1.643530
4.92226 16.28753 14.17135 -3.788829 1.276182 -1.770706
4.86421 14.87330 11.14815 0.948987 2.195851 1.752833
2.21412 16.42053 12.53492 1.385018 -2.304021 -2.477552
2.05933 11.95466 16.04423 2.180581 3.617680 0.405061
16.70957 14.03425 16.42607 1.574850 -3.894672 -1.230374
6.17370 16.63781 0.51733 1.148279 3.125893 1.992823
9.55893 2.59849 5.27115 -0.695200 2.902356 3.999437
7.90103 2.31538 1.08743 -5.046572 0.420008 -4.100953
10.90659 5.49801 5.57361 -3.883765 -1.031297 0.443650
11.54351 3.33539 3.09535 0.791833 3.573791 0.244226
8.43511 4.95492 3.12614 0.279433 0.089584 0.312869
8.18513 1.44044 7.70022 -3.175474 2.392357 0.017993
5.29626 2.53416 7.91213 -1.762553 -9.815417 2.727238
5.98777 16.77648 8.90755 2.355830 1.228295 2.564313
8.83059 2.87236 13.43217 4.042864 -0.040982 0.440025
7.17794 2.09519 10.55954 -1.187580 2.840483 -2.625246
10.41256 5.75168 13.71870 -2.956613 -0.775857 -1.094084
11.67389 3.32140 11.87468 -1.226044 3.758090 -0.883900
8.97217 4.70248 11.01682 -2.113178 -2.559687 2.888470
8.15954 0.52664 15.38310 0.561028 3.884278 0.853539
6.13869 4.84009 0.50753 2.487145 2.216766 1.327930
8.95289 7.96071 5.66994 3.799691 0.306905 1.423512
6.46326 7.76024 1.64990 -0.234732 1.161910 -3.359435
10.80054 10.47444 6.66686 -2.626110 1.623438 -2.090794
11.26571 9.37649 3.68550 1.123724 -1.088770 3.908694
8.47287 5.59400 7.82521 1.128720 12.575906 6.450099
5.79142 7.00110 7.72291 1.657489 -3.537391 0.101926
6.13865 5.00031 9.87514 4.286504 -0.034499 1.164499
9.69341 8.94647 14.21328 -0.933741 -1.397372 -2.572763
7.89256 7.70138 10.21550 -3.521872 -0.243873 -0.710527
10.89405 11.70119 12.64924 -2.816093 -0.280184 2.314167
10.59731 9.01199 11.05087 0.977673 3.888363 1.724679
7.91795 10.45848 11.85501 1.492685 -3.934647 -0.069186
8.63157 6.65333 16.33413 -2.961216 0.842873 -1.847093
5.69516 7.35454 15.60482 -2.104089 -3.046483 2.272770
6.71938 2.66771 5.43091 4.122776 -2.664107 -1.866028
5.96448 1.14015 3.00336 2.919508 -5.872915 -0.615085
8.22310 12.01620 7.51424 1.085803 3.286150 -0.710289
5.12338 13.11564 7.61010 1.606257 0.567032 -2.601760
9.08810 14.34002 13.26481 4.280941 1.352815 -1.163489
7.57077 14.23135 9.61981 -3.140380 1.709603 -1.734267
10.64354 0.24187 13.45731 -4.034319 0.166738 0.021669
10.75781 15.36866 10.80586 1.570191 1.737375 3.033535
7.79883 16.72793 11.66638 0.764685 -3.523825 -1.281535
9.76387 12.43715 15.46167 -1.945721 2.083582 -2.970261
14.92379 2.59021 5.48709 3.764115 0.322339 -0.247466
13.57241 3.43288 0.49286 -3.122308 -0.758800 1.857801
16.95067 5.10553 5.28765 -3.633855 0.013714 -0.966865
0.11707 2.79204 3.14828 -0.233508 3.906834 -0.103427
14.55217 4.94971 3.27534 -0.692254 -3.971428 -0.975312
14.96944 0.53925 8.06163 -0.782724 3.741842 -1.399380
13.04130 0.65838 10.65949 0.520945 -2.357368 -2.955897
14.62504 2.52593 13.27931 2.035987 1.670574 2.883149
13.76757 3.39116 9.22865 -2.104597 -1.825409 2.397949
14.33537 5.37051 14.81082 3.240341 0.853001 -1.196099
14.17450 5.35366 11.70557 -1.153964 -4.250150 1.372653
13.58950 0.75206 15.68641 1.485743 3.840906 0.020093
10.82870 2.62281 15.86668 0.702701 -3.190077 -1.190303
12.24329 6.00547 1.66785 4.160690 -0.915797 0.464386
16.87989 8.33681 5.74011 -3.973641 0.377980 -1.701155
14.01743 8.52995 2.48582 -3.162727 -2.565346 0.563732
16.57724 11.58025 5.45163 -3.665993 -1.034837 1.463369
16.25434 9.74353 3.09812 2.550269 1.855512 3.245687
13.96147 9.59974 5.33390 1.524799 -1.398346 -3.211006
10.72882 7.61335 8.16388 -0.453111 -3.511724 -3.662120
11.62670 5.76809 9.82048 3.117687 -2.639281 0.008057
15.03109 8.54249 15.24404 4.059174 -1.140742 -1.510131
12.60490 9.01923 8.58967 -0.826054 0.827386 3.140035
16.91959 11.20090 15.34055 -3.792327 0.313556 -2.409008
0.84676 8.80326 13.65139 -2.194619 3.254830 -1.327446
15.20302 6.41855 0.51224 -2.648936 2.485196 -2.177645
14.84144 14.33714 5.32066 3.534461 -0.549429 0.592497
13.96394 15.19841 16.93353 -1.444996 -2.681989 1.201844
16.95276 0.05709 5.49099 -3.491252 0.018348 0.083710
0.48538 14.74958 3.40956 -0.402084 4.048334 -0.519540
15.00395 16.34850 2.83570 0.288526 -3.405619 1.021083
14.04022 11.94122 7.52562 0.557778 3.625034 0.105238
11.17296 13.54470 7.61839 0.701331 -3.935469 0.284615
11.96240 11.85925 10.15503 2.092308 -1.227732 -3.120351
16.20266 13.58522 13.33431 -1.799028 2.183809 2.796586
13.62537 14.61477 9.41877 -3.516334 -1.054176 1.212936
16.26411 16.78905 14.07816 -3.370301 0.444465 -0.954728
16.34665 15.65654 11.05704 1.861816 0.639979 3.619937
13.54110 15.32780 12.63255 2.463500 0.901133 -3.179858
14.17092 12.39383 15.48342 1.831315 3.629886 -0.042195
12.02657 14.28239 14.40113 -1.288266 -3.075906 1.964460
2.78550 4.86338 2.92450 -0.344546 -2.466605 0.207355
0.66179 12.33077 1.86322 0.593996 0.365724 -0.427667
5.25734 2.11252 15.98013 0.065504 -2.172212 -0.014122
6.02131 3.97297 7.16550 -3.579662 4.480638 -0.159591
0.61890 11.31300 11.92855 4.515680 0.217762 -1.207506
4.66770 13.55857 16.05636 0.179970 0.281742 0.406316
2.13355 15.34772 9.62509 -1.052060 4.968414 1.190783
8.75285 10.78758 4.58436 0.954392 -3.902822 0.361869
8.65679 2.40729 3.14012 -0.470676 -3.038747 -0.167705
7.56416 14.92643 6.49780 1.428272 -2.161091 0.239429
11.91621 0.96207 1.27326 1.791968 -0.195710 -0.530197
12.54075 6.83023 4.65402 -6.971225 4.368051 -2.273861
13.56429 7.36516 10.10030 0.086361 -1.409639 -0.612200
13.63576 9.57989 11.42820 -3.967795 1.539880 0.946324
2.01795 3.93302 15.48666 -0.833161 1.344833 0.327062
0.80367 8.56666 10.61190 0.932915 -0.420048 0.923949
8.30955 4.36376 7.21994 3.400478 -1.706705 -0.736639
6.30920 10.12929 16.65536 -2.911452 -2.992777 -1.200739
8.18199 16.18604 2.72969 -0.224975 -1.396039 -3.448659
7.96778 16.98990 4.91535 -1.438042 2.352974 1.469519
4.06314 7.05121 9.70323 -2.166018 0.069988 -0.280911
1.31425 3.17145 11.79572 2.206956 -1.316161 -0.367106
7.41576 6.79740 13.35169 1.884289 0.982866 1.388118
4.87345 9.23943 5.07578 -1.663106 -0.096639 1.163877
2.03481 9.36706 1.28059 -1.719963 -1.474797 0.364511
15.50574 6.30935 7.96927 0.090891 -0.296564 0.631778
1.59216 7.89349 7.66930 -0.846987 -1.215265 -0.286996
1.01613 10.76733 8.69335 -0.214045 0.799184 -0.499046
2.85138 13.68487 9.02843 3.095280 -6.368503 -2.665344
7.43334 10.75581 2.64616 -1.821250 -0.967090 -2.655865
7.04590 11.97270 0.18868 2.189998 4.685367 1.786122
9.77027 12.84184 4.73805 4.265691 5.750565 0.758136
8.09368 15.13082 16.16796 1.351990 -0.966885 0.544205
15.13995 13.10801 2.18198 0.941769 0.777550 -1.253613
5.32441 9.80696 9.85388 -0.139498 1.038607 0.520358
7.01480 12.78879 13.82264 -0.743815 -2.251538 -0.219667
12.11612 14.73307 2.60547 -0.531587 2.210745 0.749218
11.72564 1.31022 7.69493 0.699714 0.125591 -1.224787
0.09909 4.75033 13.16043 -2.991128 1.540803 1.553810
14.18613 6.67561 4.84472 11.656227 -0.982223 1.309834
15.30596 10.50520 12.58351 -0.494642 0.925162 4.826950
12.78722 8.35306 16.47468 0.926475 0.663932 0.014762
11.62839 12.90097 0.35393 0.238590 0.035065 0.490981
3.25365 5.45241 2.14771 0.617373 0.081678 -0.594941
1.72520 12.44829 2.10054 1.336320 -0.675118 -0.292721
4.61919 2.39631 16.85064 0.183860 -0.239098 -0.344185
2.21359 5.58230 3.49558 -0.442048 0.213690 0.688261
0.30880 11.63002 1.09794 0.353662 -0.935182 -1.080940
5.56606 3.01235 15.45718 0.145666 0.287572 -0.202380
6.09060 8.98431 4.64335 0.775118 0.234093 -0.750367
2.25418 10.11890 0.19027 -0.253492 0.738336 -0.007755
15.02641 7.49150 8.52580 0.689596 -0.337973 -1.079561
2.44848 8.87849 7.41090 0.864249 -0.101787 0.062074
2.05536 10.48980 9.56818 -0.155066 1.006000 -0.848493
4.00073 12.94029 9.11419 0.414653 -1.256032 -0.690589
6.91983 12.02290 2.86703 -0.279530 -0.750195 -0.023189
7.28189 12.56749 1.33076 1.136396 2.577309 0.548236
8.51472 13.23103 4.53322 -0.369414 -0.020861 0.335780
6.97229 15.66953 15.68061 -0.342457 -0.727635 -0.409770
14.44865 12.31255 2.94191 -1.442646 -0.313787 0.884512
5.89167 10.04334 8.65053 0.793199 -0.163767 0.189702
6.84822 13.91660 13.14840 0.286144 0.895106 0.302433
11.95506 13.48873 3.04324 0.622674 -0.484493 -0.014983
10.65291 1.00677 8.42785 0.020898 -0.124391 0.881967
0.30618 5.85282 12.42748 -0.532934 0.343837 -0.197253
13.58049 5.50186 5.15283 3.347934 -1.636965 1.616203
16.01187 10.26353 11.52462 0.851002 -0.730392 -0.459866
11.50894 8.07729 16.35198 -1.137003 -0.737472 0.560359
11.75712 11.56616 0.26084 0.353906 -0.250969 -0.728557
6.94275 4.05840 6.70108 -1.264735 0.511841 -0.802480
6.02223 3.82761 8.24713 0.898117 1.987275 0.497113
5.55229 3.13691 6.62098 -0.119048 2.056403 -1.944892
0.02288 11.48412 12.74023 -0.857363 1.123847 1.875845
1.40537 12.07324 11.96236 0.440800 0.210173 -0.146224
0.07056 11.44064 11.02562 -0.330285 0.410976 -0.922843
5.74364 13.52211 15.75015 -1.237404 0.298110 0.067562
4.28868 14.60776 16.05119 0.054665 -0.544059 -0.196880
4.61268 13.19817 0.09933 -0.072334 0.103139 -0.161056
1.46509 14.61262 9.19364 -2.234251 1.153267 0.486210
2.52629 16.03055 8.84377 -0.136041 -0.001180 0.207811
2.98748 14.93706 10.19347 -0.211396 1.680446 1.427689
7.85248 10.27824 4.30301 -0.313981 -1.244758 1.050037
8.47131 11.45000 5.32958 -1.293291 0.045593 1.703539
9.16916 11.39126 3.75680 -0.413095 -1.702501 -0.054980
9.56853 2.37683 3.75403 -0.091915 -0.914150 -0.935301
8.82262 1.83060 2.21242 0.648917 0.263080 0.769918
8.45703 3.47118 3.02216 0.503170 -0.017341 -0.251966
6.92773 15.49989 7.13389 -1.441266 0.608965 1.401721
7.34998 14.05030 5.85123 -0.440572 -0.354597 0.221738
6.95113 15.45648 5.73275 -0.069770 0.077029 -0.119450
12.63339 1.12937 2.11737 -0.495879 -0.094055 -0.512274
10.94570 1.31666 1.50418 -1.175405 0.363439 0.489589
11.90030 16.89621 1.01827 -0.118449 -0.053727 -0.094242
13.00440 6.06083 3.95099 -3.344691 0.238849 -1.382791
12.86176 6.77948 5.73336 -3.005642 0.523408 0.768168
11.44423 6.68602 4.68767 -0.709908 -0.487282 0.054139
14.07743 8.26773 9.96254 1.024133 0.737346 -0.674256
12.90788 7.42694 10.96995 -0.382013 -0.380312 -0.406419
14.23409 6.55177 10.22222 0.817317 -0.864364 0.321352
13.38768 10.09829 12.41136 -0.826198 -0.593449 -1.559428
13.82755 8.57585 11.64128 0.245912 -0.958116 0.969107
14.49538 9.99574 10.98788 0.009366 0.447784 -1.785210
2.24017 4.22325 14.45726 -0.418490 -0.298122 0.304353
2.88584 3.59373 16.02194 0.296167 -0.151162 0.057940
1.26093 3.17952 15.50629 -0.977344 -0.285374 -0.175158
1.36999 7.62745 10.52054 -0.410870 -0.064019 0.414403
16.73560 8.34867 10.68106 -0.168734 -0.124749 0.033560
1.01962 9.06323 9.65988 -0.425689 -0.559408 0.454382
7.84628 5.11910 6.45742 0.172638 -1.835897 -2.386171
7.69001 4.20848 8.15438 0.310348 -2.113242 0.339735
9.48141 4.52136 7.37269 0.511779 -2.727120 -1.336483
5.62830 11.02440 16.38796 0.397490 -2.462385 -0.248003
7.35627 10.32987 16.42698 0.109794 -1.535244 -0.579896
5.94733 9.29230 16.06845 -0.188102 -0.560181 -0.474980
8.73073 15.97539 1.80559 -0.125282 -0.277437 -0.413895
8.68529 0.00405 3.19312 0.340637 0.156497 -0.642662
8.22960 15.31354 3.36474 0.466818 -0.508639 -0.133634
9.01550 16.91374 4.72098 0.773694 -0.334489 0.519298
7.40282 16.14917 4.49915 0.157732 0.568720 0.651502
7.80940 0.05705 5.97402 0.058182 0.232965 0.656338
4.82724 6.32317 9.82193 0.280087 -0.649562 0.443685
4.45532 7.87896 9.11829 -0.299198 -0.005435 0.243061
3.66774 7.34070 10.68621 0.146498 0.215028 -0.080338
1.42422 2.08863 11.67749 0.333517 0.187033 -0.248393
1.63766 3.34600 12.84305 0.029765 -0.245153 -0.777211
0.28958 3.45302 11.61428 -0.013161 -0.521648 -0.543171
6.56938 6.90211 14.05457 0.648269 0.062721 -0.677510
7.47046 7.50958 12.50791 0.604216 -0.578401 0.742430
7.42111 5.85767 12.90041 0.131903 -1.761308 -0.448008
-----------------------------------------------------------------------------------
total drift: 0.037471 0.041008 -0.045297
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.9211369497 eV
energy without entropy= -1806.8836311585 energy(sigma->0) = -1806.90863502
d Force = 0.7219743E-01[ 0.721E-01, 0.723E-01] d Energy = 0.7222084E-01-0.234E-04
d Force =-0.1432015E-01[-0.145E-01,-0.141E-01] d Ewald =-0.1432062E-01 0.473E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.59E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 227 -------------------------------------------
--------------------------------------------
Iteration 227( 1) number of electron 1312.0000220 magnetization
--------------------------------------------
Iteration 227( 2) number of electron 1312.0000221 magnetization
--------------------------------------------
Iteration 227( 3) number of electron 1312.0000220 magnetization
--------------------------------------------
Iteration 227( 4) number of electron 1312.0000220 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -537.4010400 -511.3312745 -548.2877395 -5.3994725 -5.2064197 35.6670235
in kB -175.2517328 -166.7501274 -178.8019920 -1.7608208 -1.6978644 11.6313651
external PRESSURE = -173.6012841 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.61 kB
total pressure = -168.99 kB
Total+kin. -170.598 -161.645 -174.741 -2.398 -1.229 11.832
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12580 1.33398 16.78674 0.159231 -0.557812 0.007593
4.13296 1.63243 6.54993 -1.966336 -0.779103 -1.264786
1.37449 3.74453 1.97369 -1.126424 -0.289827 -0.650338
4.15650 4.05852 4.13303 1.000490 0.466316 1.307642
1.77534 1.76862 8.62217 -0.054860 0.921223 0.078495
4.08455 1.03062 14.66432 -0.898122 -0.741002 -1.318752
2.40422 4.12548 10.64569 0.843719 1.047601 -1.727857
4.57196 3.98589 13.02806 0.333140 -0.039367 -0.378426
1.39761 5.47870 16.39122 -1.170928 1.039915 0.611666
4.99814 5.44262 6.83965 -2.602016 1.636037 -1.120296
0.97762 10.60020 2.66122 -0.629698 -0.131133 2.327295
3.99661 10.73581 3.83899 -1.201491 0.994503 -1.831467
2.63377 6.35209 8.69425 0.748896 -2.514171 -0.122055
4.00002 6.59931 15.27431 -0.782362 0.233965 0.455348
1.39354 9.61593 12.04125 1.262993 -0.615272 1.781030
4.21394 9.19016 13.34304 -0.243893 0.347697 -0.759175
1.23969 13.26256 0.27214 -0.176122 1.196763 -1.014894
4.01271 13.25757 5.87998 -1.405604 -0.485523 -0.181438
1.52301 15.85430 2.12292 -0.276522 0.218962 -0.071511
4.09539 16.17167 4.29978 -0.273870 0.081000 -0.405689
1.49061 12.63320 7.77025 -0.652560 -0.229628 -3.137275
3.63655 12.44974 15.00138 -1.628655 -0.906852 -1.469906
1.20745 16.34069 10.87266 -2.838097 2.544976 2.524895
3.82896 15.30112 12.83660 -0.621669 -0.146079 0.230831
6.87284 1.21349 16.74855 0.918670 -0.870577 0.171842
8.16604 2.78256 6.40217 1.803887 -4.770816 -1.301056
7.01206 3.80926 2.00133 -0.546401 0.270048 -0.956248
10.05406 4.15641 4.24515 0.622041 -0.107820 -0.360122
6.64459 1.48593 8.77845 0.898406 -1.000983 1.145506
9.63985 1.56336 14.56409 0.057751 0.076469 -0.354478
7.18914 3.98576 11.03546 0.112343 -0.657946 0.458994
9.98149 4.17256 12.52763 0.274501 0.360781 0.204544
6.73086 6.66311 0.02283 0.716623 -0.272542 0.610265
9.77622 6.67878 6.79506 1.610192 2.657655 -0.147768
6.05599 9.64820 1.45945 -2.097999 -1.491077 0.301350
10.02033 9.58395 5.21338 1.083555 -0.464948 0.476557
7.09496 6.38665 8.93336 -1.777130 1.405959 1.189605
8.98463 7.02947 14.35930 2.069333 -0.078662 0.737752
6.78178 9.00619 11.19181 2.077995 0.151389 0.658374
9.74276 9.99669 12.45073 0.100341 -0.277627 -0.531794
8.04923 13.04849 15.67242 2.410246 1.058120 -0.857558
10.01589 12.21767 6.77363 0.399559 -0.247261 2.673293
6.37602 16.55781 2.34512 -1.473545 0.403597 -1.325923
7.28215 1.58787 4.11772 -1.916590 -0.158627 0.003070
7.09293 13.60760 7.76687 0.353905 -1.775324 1.795617
10.46771 13.17540 13.93460 0.074407 -0.244185 0.309437
6.58158 15.69830 10.38854 0.746448 -0.909023 -0.422553
9.59135 15.91732 12.30869 0.458786 -0.336649 0.022285
12.48509 1.94945 16.77896 0.852932 0.998865 -1.363216
16.02828 1.43624 6.61491 0.282866 -0.107295 0.309411
12.96959 4.36796 2.16930 -0.659004 -0.458543 -1.605189
15.86317 3.83912 4.27546 1.278051 -0.265064 0.295692
13.44102 1.46964 8.94770 1.335312 0.175613 2.340879
15.24548 1.38099 14.75706 -0.716697 -0.493673 0.059122
12.79638 4.42800 10.67361 -0.681415 0.405342 -0.294820
14.98463 4.45578 13.25846 -2.298652 0.689538 0.259825
13.59489 7.26363 1.11776 0.618553 -0.892727 1.181184
15.95915 6.65408 5.90997 4.160557 0.581603 0.206868
12.95748 8.58268 4.06377 0.019244 3.953576 -2.364224
15.87911 9.79870 4.92972 0.531257 -0.296816 -0.989150
12.46330 7.05881 8.59668 -3.906983 2.329611 2.492528
15.51323 6.68381 15.64995 -0.402672 -0.342469 0.229427
12.18781 9.87660 10.26806 -2.313993 0.283294 -2.878139
16.31804 9.70803 14.26820 2.151402 -1.298491 2.260691
13.01027 13.74112 15.98944 1.258141 0.153967 -1.172295
15.55990 12.86782 6.47537 0.220021 0.666745 -0.017152
14.10418 14.92396 1.83895 0.180593 0.879697 -0.582880
16.05419 15.63923 4.32006 0.017501 -0.277830 -1.128075
12.70956 12.95916 8.67665 -0.631513 0.020380 0.353952
15.95778 12.85704 15.13090 0.295665 -0.374191 0.269223
12.74482 15.72285 10.85355 0.360889 0.548808 0.269947
15.55693 15.38970 12.82258 0.332922 -0.025833 -1.051398
0.33888 16.97317 1.02814 3.883345 0.409901 -0.173059
3.19976 3.00479 5.51388 3.753697 -1.157084 -0.583440
2.25457 2.50728 0.79252 -4.009792 -0.426118 0.836031
4.97283 5.56971 4.98750 -1.488996 -2.631370 1.877274
5.55633 2.99078 3.19899 -1.185562 6.872364 -0.460413
2.81890 0.57950 7.54294 0.224897 4.139872 0.313590
0.40440 2.59059 7.48170 0.056597 -3.857965 0.533310
0.91557 1.09845 10.21985 2.073994 -2.427893 -2.747941
3.98609 2.09321 12.98183 1.295338 1.950781 3.138438
3.04027 3.05324 9.23896 -3.824242 -0.943664 1.365667
4.06714 4.69849 14.77738 3.008392 3.297165 -3.309113
6.48932 4.10805 12.84173 -2.847695 -0.741011 -3.221882
3.80133 4.98126 11.63115 -0.714276 -3.939199 1.386781
2.19227 0.49604 15.28483 1.366408 2.498261 1.925482
16.54724 2.37059 15.98713 0.183960 -4.006116 -0.808053
0.42739 4.96786 0.90982 3.841779 -1.195589 -0.668817
4.81653 12.47471 4.30889 -2.996636 -1.133815 2.260531
4.24507 10.17784 1.99467 3.657623 0.759879 2.686571
2.09353 10.81504 4.20402 1.890290 -0.917437 -3.780273
3.25036 5.11328 7.45207 2.547218 3.257549 0.836074
1.46665 5.48760 9.85880 3.702391 -1.085112 -0.723709
3.10542 7.78240 14.06493 4.665739 0.014478 1.179249
4.72245 10.71753 14.65881 -3.506693 0.004563 -2.333815
5.83257 8.27546 12.68919 -3.119126 4.532448 -1.819871
3.28416 9.89041 11.90859 -1.503982 -2.157084 3.584669
2.90882 6.54599 16.79363 -0.174176 -1.619938 -3.747850
0.31390 6.41618 15.17191 -1.788993 -0.516407 4.468146
3.34327 15.06217 5.60771 3.080078 -1.116983 -2.341465
2.45089 14.64297 0.89985 -3.950982 -0.143168 1.271035
5.13405 0.54561 5.29166 -4.354818 -0.964826 1.294877
5.28148 15.28452 3.14775 -0.477393 3.789172 1.079475
2.75657 0.00742 3.14754 0.333501 -3.821494 0.320507
2.35892 12.28521 6.13557 2.026287 2.964402 2.693746
16.83897 13.64233 7.62801 0.995107 -3.288059 -1.883287
3.09633 13.45402 13.37654 2.169836 1.447666 1.643334
4.92225 16.28761 14.17129 -3.789403 1.275668 -1.770537
4.86425 14.87332 11.14823 0.948555 2.195814 1.752571
2.21412 16.42049 12.53485 1.385369 -2.303796 -2.476245
2.05936 11.95468 16.04426 2.179754 3.617528 0.405626
16.70963 14.03419 16.42606 1.574720 -3.893939 -1.229924
6.17372 16.63789 0.51730 1.148057 3.125706 1.993143
9.55887 2.59851 5.27127 -0.694561 2.902825 3.995318
7.90098 2.31540 1.08733 -5.046492 0.421043 -4.098632
10.90654 5.49800 5.57356 -3.886895 -1.035463 0.443644
11.54351 3.33542 3.09533 0.789676 3.573797 0.245227
8.43512 4.95492 3.12618 0.280062 0.090972 0.313703
8.18513 1.44051 7.70029 -3.175354 2.391970 0.017306
5.29626 2.53401 7.91217 -1.758070 -9.809907 2.722687
5.98782 16.77662 8.90753 2.355195 1.226647 2.564740
8.83060 2.87239 13.43222 4.042939 -0.041129 0.439696
7.17791 2.09522 10.55953 -1.187803 2.840156 -2.625405
10.41254 5.75169 13.71869 -2.956357 -0.776190 -1.094280
11.67391 3.32145 11.87467 -1.226074 3.757927 -0.884018
8.97215 4.70242 11.01682 -2.113142 -2.559520 2.888705
8.15958 0.52671 15.38310 0.560858 3.883588 0.853328
6.13872 4.84009 0.50756 2.487557 2.216001 1.329050
8.95286 7.96067 5.66996 3.799947 0.306967 1.423931
6.46328 7.76028 1.64987 -0.235049 1.161661 -3.359341
10.80051 10.47447 6.66679 -2.625532 1.623080 -2.089546
11.26570 9.37648 3.68546 1.123372 -1.087855 3.908894
8.47280 5.59413 7.82531 1.122582 12.549830 6.437024
5.79142 7.00102 7.72293 1.657991 -3.536643 0.102523
6.13862 5.00033 9.87519 4.287156 -0.034185 1.164231
9.69339 8.94643 14.21331 -0.933795 -1.397485 -2.572692
7.89254 7.70140 10.21552 -3.521713 -0.244530 -0.710750
10.89408 11.70119 12.64927 -2.815936 -0.279668 2.313992
10.59730 9.01204 11.05085 0.977503 3.888170 1.724711
7.91795 10.45842 11.85495 1.492847 -3.934431 -0.068969
8.63159 6.65331 16.33407 -2.961528 0.843139 -1.847074
5.69514 7.35448 15.60480 -2.104257 -3.046775 2.273478
6.71947 2.66770 5.43092 4.122593 -2.665000 -1.866881
5.96456 1.14000 3.00330 2.918518 -5.868313 -0.613577
8.22316 12.01614 7.51418 1.085753 3.286008 -0.709470
5.12337 13.11565 7.61007 1.606952 0.566582 -2.601946
9.08814 14.34012 13.26480 4.280524 1.352497 -1.163639
7.57075 14.23133 9.61989 -3.140169 1.709924 -1.734142
10.64350 0.24190 13.45727 -4.034312 0.166348 0.021402
10.75783 15.36862 10.80598 1.570168 1.737478 3.032636
7.79882 16.72787 11.66637 0.764400 -3.523486 -1.281895
9.76380 12.43722 15.46159 -1.944884 2.083686 -2.970265
14.92389 2.59018 5.48708 3.763665 0.322188 -0.247024
13.57237 3.43282 0.49283 -3.122161 -0.757986 1.858041
16.95064 5.10549 5.28767 -3.632572 0.011177 -0.967523
0.11716 2.79202 3.14835 -0.233589 3.906765 -0.104410
14.55216 4.94959 3.27530 -0.692121 -3.971811 -0.975104
14.96943 0.53923 8.06157 -0.782844 3.741644 -1.398887
13.04129 0.65833 10.65944 0.521005 -2.357227 -2.955881
14.62508 2.52597 13.27944 2.035743 1.670122 2.882428
13.76748 3.39118 9.22860 -2.104034 -1.825972 2.397971
14.33545 5.37051 14.81085 3.240084 0.853231 -1.196389
14.17452 5.35366 11.70557 -1.154176 -4.250574 1.372968
13.58943 0.75218 15.68641 1.486500 3.840034 0.019545
10.82872 2.62277 15.86673 0.702553 -3.189685 -1.190745
12.24331 6.00549 1.66790 4.161037 -0.916072 0.463563
16.87983 8.33676 5.74011 -3.972432 0.379820 -1.701096
14.01735 8.53002 2.48586 -3.161905 -2.565390 0.562415
16.57715 11.58031 5.45164 -3.665009 -1.035218 1.463063
16.25433 9.74356 3.09819 2.550753 1.855527 3.244809
13.96151 9.59967 5.33389 1.524928 -1.395927 -3.210838
10.72878 7.61330 8.16387 -0.453302 -3.511484 -3.661968
11.62673 5.76802 9.82048 3.117518 -2.639340 0.008574
15.03117 8.54250 15.24404 4.059152 -1.140856 -1.510097
12.60490 9.01924 8.58968 -0.826258 0.827073 3.140183
16.91952 11.20092 15.34054 -3.791483 0.313870 -2.408601
0.84676 8.80328 13.65135 -2.194622 3.254494 -1.326806
15.20294 6.41858 0.51217 -2.648223 2.485207 -2.177111
14.84147 14.33710 5.32067 3.534320 -0.549001 0.592183
13.96391 15.19837 16.93365 -1.443980 -2.681426 1.201126
16.95272 0.05710 5.49099 -3.490707 0.018024 0.083716
0.48537 14.74968 3.40959 -0.401697 4.047429 -0.519785
15.00398 16.34840 2.83567 0.288671 -3.405362 1.021007
14.04017 11.94130 7.52564 0.557567 3.624445 0.105446
11.17296 13.54464 7.61837 0.700979 -3.934926 0.285269
11.96250 11.85928 10.15506 2.091777 -1.227416 -3.120441
16.20265 13.58529 13.33437 -1.798942 2.183467 2.796037
13.62528 14.61475 9.41875 -3.516090 -1.053872 1.213137
16.26403 16.78908 14.07808 -3.369905 0.444116 -0.954402
16.34663 15.65662 11.05706 1.861242 0.639400 3.620276
13.54112 15.32787 12.63247 2.463083 0.900673 -3.179565
14.17092 12.39387 15.48344 1.831213 3.629183 -0.042401
12.02653 14.28236 14.40115 -1.287874 -3.075648 1.963956
2.78556 4.86333 2.92453 -0.345690 -2.463060 0.205124
0.66191 12.33080 1.86322 0.595254 0.361056 -0.431098
5.25735 2.11245 15.98014 0.063539 -2.170324 -0.012653
6.02131 3.97318 7.16543 -3.587735 4.472809 -0.154660
0.61902 11.31301 11.92854 4.517102 0.218505 -1.210412
4.66765 13.55856 16.05628 0.180699 0.285013 0.409593
2.13352 15.34784 9.62512 -1.048637 4.967180 1.193844
8.75291 10.78746 4.58441 0.955083 -3.902232 0.358346
8.65682 2.40719 3.14004 -0.469001 -3.037177 -0.166702
7.56419 14.92636 6.49778 1.423190 -2.158529 0.236748
11.91627 0.96207 1.27324 1.793452 -0.196643 -0.529978
12.54054 6.83022 4.65395 -6.969708 4.359252 -2.265434
13.56431 7.36513 10.10035 0.081562 -1.412120 -0.611773
13.63571 9.57987 11.42818 -3.970273 1.542486 0.949341
2.01794 3.93301 15.48659 -0.834968 1.346095 0.328870
0.80363 8.56667 10.61195 0.932323 -0.423258 0.922674
8.30965 4.36371 7.21994 3.402705 -1.694368 -0.730945
6.30920 10.12918 16.65533 -2.912732 -2.989826 -1.199695
8.18199 16.18609 2.72965 -0.225357 -1.398996 -3.450539
7.96777 16.98981 4.91544 -1.439045 2.355872 1.467034
4.06317 7.05117 9.70328 -2.168589 0.070883 -0.280919
1.31436 3.17148 11.79565 2.207816 -1.318061 -0.363898
7.41571 6.79734 13.35173 1.885902 0.985545 1.387758
4.87351 9.23943 5.07573 -1.663557 -0.096301 1.164176
2.03484 9.36702 1.28067 -1.720148 -1.472305 0.362367
15.50571 6.30931 7.96928 0.090400 -0.292872 0.633362
1.59216 7.89348 7.66929 -0.845813 -1.214500 -0.286861
1.01610 10.76731 8.69332 -0.210632 0.799282 -0.496682
2.85145 13.68483 9.02839 3.099673 -6.368611 -2.661511
7.43334 10.75583 2.64615 -1.821407 -0.963364 -2.653480
7.04591 11.97274 0.18866 2.187200 4.680011 1.786332
9.77030 12.84187 4.73808 4.263933 5.747343 0.758418
8.09367 15.13085 16.16796 1.351192 -0.967024 0.543741
15.13993 13.10801 2.18189 0.943270 0.776685 -1.254701
5.32435 9.80694 9.85391 -0.138169 1.038506 0.518613
7.01484 12.78876 13.82268 -0.743385 -2.252034 -0.219758
12.11609 14.73309 2.60544 -0.530411 2.209891 0.748995
11.72565 1.31027 7.69491 0.697989 0.125292 -1.223485
0.09907 4.75038 13.16046 -2.988737 1.539584 1.552079
14.18624 6.67559 4.84474 11.647358 -0.981566 1.312704
15.30601 10.50521 12.58355 -0.497895 0.925864 4.827741
12.78724 8.35302 16.47469 0.925902 0.664208 0.014746
11.62844 12.90099 0.35392 0.238743 0.032887 0.490447
3.25345 5.45259 2.14764 0.616824 0.079748 -0.592702
1.72554 12.44817 2.10037 1.332060 -0.675423 -0.293256
4.61920 2.39616 16.85080 0.185383 -0.239353 -0.346841
2.21347 5.58223 3.49558 -0.440958 0.212247 0.687700
0.30933 11.62963 1.09778 0.355581 -0.930746 -1.077017
5.56599 3.01233 15.45712 0.145227 0.286570 -0.201283
6.09057 8.98434 4.64313 0.775783 0.233877 -0.750706
2.25394 10.11914 0.19038 -0.253485 0.736577 -0.006506
15.02654 7.49175 8.52580 0.690625 -0.341542 -1.080555
2.44861 8.87842 7.41095 0.863554 -0.102203 0.062219
2.05569 10.49006 9.56807 -0.158451 1.005517 -0.850324
4.00094 12.93990 9.11393 0.408034 -1.253547 -0.691729
6.91974 12.02309 2.86693 -0.278254 -0.753362 -0.023590
7.28200 12.56789 1.33061 1.135610 2.575161 0.546262
8.51474 13.23098 4.53322 -0.369725 -0.020667 0.335861
6.97212 15.66919 15.68053 -0.342106 -0.726965 -0.409378
14.44870 12.31253 2.94179 -1.442817 -0.314510 0.885343
5.89169 10.04336 8.65050 0.792149 -0.164058 0.191499
6.84789 13.91645 13.14833 0.286102 0.895559 0.302420
11.95518 13.48872 3.04316 0.622437 -0.484283 -0.014938
10.65297 1.00644 8.42786 0.021993 -0.124283 0.881054
0.30581 5.85293 12.42743 -0.532628 0.342905 -0.196751
13.58114 5.50153 5.15330 3.342509 -1.625046 1.611959
16.01198 10.26353 11.52483 0.852339 -0.731181 -0.462931
11.50903 8.07694 16.35190 -1.136753 -0.737527 0.560193
11.75740 11.56616 0.26062 0.353359 -0.249441 -0.728223
6.94237 4.05837 6.70073 -1.254704 0.513853 -0.804034
6.02201 3.82814 8.24718 0.896564 1.983088 0.493081
5.55231 3.13737 6.62043 -0.120857 2.055539 -1.938068
0.02339 11.48445 12.74034 -0.860655 1.123735 1.879428
1.40557 12.07324 11.96224 0.440758 0.208792 -0.146910
0.07050 11.44088 11.02574 -0.330326 0.410634 -0.922495
5.74365 13.52221 15.75016 -1.238357 0.298107 0.067366
4.28852 14.60783 16.05144 0.055813 -0.546904 -0.197525
4.61269 13.19802 0.09925 -0.072221 0.103424 -0.162236
1.46479 14.61292 9.19368 -2.229152 1.152695 0.486459
2.52639 16.03079 8.84386 -0.137342 -0.003158 0.209317
2.98751 14.93767 10.19404 -0.216897 1.678455 1.420034
7.85243 10.27815 4.30339 -0.315354 -1.245277 1.046385
8.47116 11.44976 5.32950 -1.293241 0.050483 1.707699
9.16918 11.39118 3.75688 -0.413093 -1.702135 -0.055711
9.56855 2.37659 3.75398 -0.091920 -0.915156 -0.934242
8.82273 1.83033 2.21244 0.648061 0.265068 0.770115
8.45751 3.47130 3.02249 0.500111 -0.019972 -0.255343
6.92762 15.49984 7.13395 -1.439122 0.605979 1.398778
7.34996 14.04998 5.85133 -0.440511 -0.351272 0.223548
6.95103 15.45651 5.73261 -0.066431 0.073738 -0.115489
12.63357 1.12935 2.11736 -0.497734 -0.094253 -0.513887
10.94579 1.31687 1.50400 -1.175418 0.363047 0.490261
11.90029 16.89618 1.01821 -0.118741 -0.052089 -0.093681
13.00385 6.06060 3.95055 -3.339905 0.244928 -1.371420
12.86106 6.77981 5.73370 -3.002553 0.522427 0.753767
11.44392 6.68593 4.68784 -0.703289 -0.484614 0.049102
14.07744 8.26757 9.96251 1.025939 0.741089 -0.673948
12.90768 7.42689 10.96987 -0.380716 -0.379158 -0.406645
14.23396 6.55166 10.22238 0.817871 -0.864614 0.320930
13.38730 10.09830 12.41133 -0.823558 -0.593145 -1.560610
13.82783 8.57605 11.64156 0.245628 -0.962525 0.968480
14.49511 9.99576 10.98768 0.013519 0.450574 -1.784842
2.24002 4.22338 14.45725 -0.417151 -0.297977 0.302764
2.88573 3.59383 16.02202 0.297858 -0.152009 0.057687
1.26089 3.17954 15.50621 -0.977316 -0.285601 -0.175069
1.37005 7.62749 10.52020 -0.411655 -0.063343 0.416526
16.73554 8.34852 10.68095 -0.167282 -0.124344 0.033743
1.01964 9.06304 9.65990 -0.425641 -0.556377 0.452822
7.84601 5.11878 6.45664 0.179750 -1.836051 -2.373750
7.68985 4.20758 8.15448 0.318346 -2.103849 0.333091
9.48215 4.52084 7.37225 0.497311 -2.720507 -1.333890
5.62790 11.02406 16.38765 0.401803 -2.461792 -0.245611
7.35628 10.32958 16.42668 0.108643 -1.533288 -0.578880
5.94718 9.29203 16.06866 -0.187068 -0.559206 -0.474814
8.73079 15.97543 1.80555 -0.126356 -0.277635 -0.413579
8.68553 0.00394 3.19289 0.341365 0.159894 -0.638838
8.22962 15.31355 3.36463 0.466692 -0.508886 -0.132908
9.01549 16.91364 4.72130 0.774462 -0.335010 0.517522
7.40266 16.14923 4.49921 0.157866 0.567356 0.650506
7.80929 0.05706 5.97404 0.057489 0.232799 0.658154
4.82723 6.32320 9.82202 0.281682 -0.651385 0.443804
4.45525 7.87874 9.11807 -0.298584 -0.003992 0.243981
3.66765 7.34060 10.68627 0.147199 0.215774 -0.081253
1.42421 2.08861 11.67764 0.333122 0.187057 -0.249855
1.63808 3.34571 12.84297 0.027839 -0.242774 -0.776724
0.28976 3.45308 11.61417 -0.015602 -0.520813 -0.542350
6.56948 6.90214 14.05476 0.646962 0.063648 -0.678930
7.47094 7.50919 12.50768 0.601289 -0.576521 0.743000
7.42105 5.85766 12.90048 0.131649 -1.764372 -0.447970
-----------------------------------------------------------------------------------
total drift: 0.037875 0.042084 -0.046606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1806.9935621143 eV
energy without entropy= -1806.9561077069 energy(sigma->0) = -1806.98107731
d Force = 0.7242136E-01[ 0.723E-01, 0.725E-01] d Energy = 0.7242516E-01-0.380E-05
d Force =-0.1466602E-01[-0.149E-01,-0.145E-01] d Ewald =-0.1466691E-01 0.880E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.59E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 228 -------------------------------------------
--------------------------------------------
Iteration 228( 1) number of electron 1312.0000219 magnetization
--------------------------------------------
Iteration 228( 2) number of electron 1312.0000219 magnetization
--------------------------------------------
Iteration 228( 3) number of electron 1312.0000219 magnetization
--------------------------------------------
Iteration 228( 4) number of electron 1312.0000219 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -537.4860406 -511.4338465 -548.4076220 -5.4179308 -5.2188954 35.6557026
in kB -175.2794524 -166.7835772 -178.8410868 -1.7668402 -1.7019328 11.6276732
external PRESSURE = -173.6347055 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.62 kB
total pressure = -169.01 kB
Total+kin. -170.610 -161.657 -174.769 -2.407 -1.231 11.830
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12582 1.33391 16.78675 0.158270 -0.558340 0.008450
4.13291 1.63242 6.54994 -1.963351 -0.777483 -1.262715
1.37445 3.74450 1.97368 -1.125702 -0.289924 -0.649628
4.15649 4.05853 4.13301 1.002217 0.465929 1.307901
1.77534 1.76863 8.62222 -0.055602 0.921234 0.078457
4.08450 1.03061 14.66432 -0.897708 -0.740802 -1.318619
2.40423 4.12544 10.64567 0.844727 1.049133 -1.729179
4.57190 3.98591 13.02801 0.333639 -0.038725 -0.378011
1.39762 5.47870 16.39127 -1.170347 1.039868 0.610367
4.99815 5.44260 6.83960 -2.603640 1.639086 -1.120449
0.97761 10.60022 2.66123 -0.630099 -0.125196 2.324872
3.99663 10.73583 3.83899 -1.205093 0.993812 -1.832041
2.63380 6.35213 8.69426 0.748717 -2.515386 -0.121859
4.00004 6.59934 15.27431 -0.782798 0.233050 0.454612
1.39349 9.61590 12.04122 1.264355 -0.614713 1.781752
4.21395 9.19012 13.34307 -0.243782 0.348515 -0.760222
1.23966 13.26255 0.27212 -0.179095 1.193995 -1.008231
4.01274 13.25756 5.87995 -1.406460 -0.486059 -0.181932
1.52298 15.85430 2.12289 -0.276909 0.214540 -0.071270
4.09531 16.17165 4.29977 -0.274668 0.081293 -0.406961
1.49063 12.63320 7.77020 -0.652303 -0.228612 -3.135878
3.63659 12.44977 15.00137 -1.632143 -0.908874 -1.468885
1.20747 16.34070 10.87266 -2.838699 2.546193 2.523689
3.82890 15.30117 12.83662 -0.621689 -0.147454 0.230849
6.87278 1.21350 16.74857 0.919910 -0.870787 0.171782
8.16604 2.78251 6.40213 1.804897 -4.769184 -1.298570
7.01206 3.80924 2.00131 -0.545088 0.269623 -0.955436
10.05402 4.15641 4.24512 0.622696 -0.107840 -0.359845
6.64454 1.48591 8.77850 0.897056 -0.997971 1.143063
9.63982 1.56339 14.56408 0.057931 0.076419 -0.353646
7.18914 3.98577 11.03547 0.112230 -0.658154 0.459067
9.98152 4.17256 12.52762 0.273936 0.361078 0.204848
6.73087 6.66312 0.02284 0.715964 -0.272775 0.610357
9.77622 6.67883 6.79505 1.607046 2.654683 -0.146384
6.05596 9.64818 1.45948 -2.098174 -1.489580 0.300474
10.02032 9.58395 5.21344 1.084776 -0.465275 0.476053
7.09495 6.38666 8.93343 -1.776135 1.404211 1.187268
8.98459 7.02945 14.35933 2.069792 -0.079035 0.737424
6.78179 9.00618 11.19180 2.076378 0.151963 0.659098
9.74279 9.99665 12.45068 0.099801 -0.276799 -0.531594
8.04925 13.04849 15.67247 2.410319 1.058884 -0.858364
10.01589 12.21769 6.77374 0.398846 -0.247344 2.670173
6.37599 16.55781 2.34511 -1.471844 0.403132 -1.325808
7.28216 1.58789 4.11773 -1.915361 -0.161067 0.002324
7.09291 13.60753 7.76689 0.353517 -1.774534 1.794780
10.46774 13.17544 13.93455 0.075774 -0.243820 0.311224
6.58162 15.69834 10.38853 0.746479 -0.909284 -0.421518
9.59133 15.91729 12.30872 0.459247 -0.336846 0.023290
12.48509 1.94945 16.77892 0.852745 0.997314 -1.362024
16.02832 1.43622 6.61489 0.283714 -0.109121 0.308148
12.96956 4.36794 2.16927 -0.659111 -0.459570 -1.604929
15.86317 3.83911 4.27548 1.276963 -0.266713 0.295248
13.44105 1.46962 8.94768 1.335198 0.175525 2.339978
15.24548 1.38098 14.75702 -0.717618 -0.493713 0.059693
12.79637 4.42805 10.67360 -0.682014 0.404916 -0.295320
14.98460 4.45576 13.25847 -2.297430 0.689294 0.260260
13.59494 7.26365 1.11778 0.618206 -0.891921 1.181442
15.95919 6.65413 5.91000 4.163719 0.585593 0.212137
12.95750 8.58273 4.06382 0.016875 3.955739 -2.367139
15.87916 9.79865 4.92973 0.531358 -0.294672 -0.992985
12.46322 7.05886 8.59667 -3.905795 2.329654 2.493836
15.51325 6.68382 15.64992 -0.402646 -0.341742 0.229845
12.18780 9.87662 10.26804 -2.313970 0.281739 -2.877932
16.31809 9.70802 14.26818 2.151403 -1.296424 2.261572
13.01028 13.74111 15.98942 1.259444 0.155111 -1.168183
15.55991 12.86779 6.47536 0.220186 0.668567 -0.019887
14.10421 14.92395 1.83892 0.179435 0.874381 -0.580830
16.05421 15.63922 4.32010 0.015310 -0.279315 -1.132310
12.70952 12.95917 8.67668 -0.629775 0.019746 0.352767
15.95774 12.85702 15.13089 0.295781 -0.372753 0.273536
12.74484 15.72284 10.85355 0.360848 0.548924 0.270765
15.55693 15.38970 12.82259 0.333415 -0.026623 -1.050840
0.33891 16.97318 1.02817 3.883424 0.411590 -0.174432
3.19983 3.00484 5.51390 3.753375 -1.157598 -0.583367
2.25448 2.50726 0.79247 -4.009237 -0.426123 0.835988
4.97281 5.56961 4.98753 -1.489380 -2.631086 1.875864
5.55625 2.99088 3.19903 -1.186542 6.870149 -0.459183
2.81892 0.57955 7.54293 0.225498 4.140249 0.313158
0.40441 2.59049 7.48177 0.056836 -3.857486 0.533326
0.91554 1.09840 10.21982 2.074041 -2.426952 -2.747693
3.98610 2.09322 12.98188 1.294875 1.950563 3.138356
3.04023 3.05322 9.23900 -3.824043 -0.943844 1.365170
4.06716 4.69862 14.77736 3.007469 3.296214 -3.308575
6.48925 4.10804 12.84169 -2.847313 -0.741083 -3.221745
3.80127 4.98124 11.63120 -0.713910 -3.939233 1.386502
2.19230 0.49603 15.28481 1.366775 2.498444 1.925281
16.54732 2.37055 15.98708 0.184006 -4.006333 -0.807865
0.42745 4.96786 0.90983 3.841046 -1.195795 -0.668288
4.81649 12.47474 4.30895 -2.995759 -1.132875 2.261403
4.24505 10.17789 1.99473 3.658530 0.759355 2.686098
2.09356 10.81504 4.20397 1.892368 -0.917667 -3.777534
3.25036 5.11334 7.45207 2.547554 3.257104 0.835654
1.46669 5.48761 9.85882 3.701588 -1.085489 -0.723540
3.10550 7.78243 14.06492 4.665550 0.014397 1.179329
4.72244 10.71759 14.65884 -3.506228 0.004573 -2.334238
5.83250 8.27559 12.68911 -3.116742 4.530177 -1.818772
3.28415 9.89041 11.90861 -1.504434 -2.157612 3.584803
2.90880 6.54592 16.79354 -0.174015 -1.619735 -3.746739
0.31390 6.41617 15.17203 -1.789307 -0.516295 4.467657
3.34333 15.06222 5.60768 3.080233 -1.117032 -2.341370
2.45089 14.64290 0.89987 -3.949395 -0.139847 1.270708
5.13398 0.54568 5.29166 -4.354904 -0.964375 1.295343
5.28150 15.28458 3.14771 -0.477152 3.788193 1.079545
2.75660 0.00733 3.14746 0.334287 -3.820113 0.321526
2.35890 12.28525 6.13561 2.026811 2.964431 2.693371
16.83896 13.64226 7.62800 0.995223 -3.288212 -1.883049
3.09634 13.45407 13.37655 2.170092 1.449136 1.642118
4.92223 16.28769 14.17123 -3.790143 1.275666 -1.770440
4.86429 14.87334 11.14830 0.948568 2.196412 1.752157
2.21412 16.42045 12.53479 1.385661 -2.303491 -2.475511
2.05940 11.95469 16.04429 2.181020 3.616992 0.403001
16.70969 14.03412 16.42606 1.573668 -3.893166 -1.232690
6.17374 16.63797 0.51726 1.147595 3.125255 1.992919
9.55882 2.59853 5.27138 -0.694400 2.902105 3.992527
7.90093 2.31543 1.08723 -5.046168 0.420776 -4.097621
10.90650 5.49799 5.57351 -3.885396 -1.032804 0.443496
11.54351 3.33545 3.09532 0.790418 3.574063 0.244544
8.43514 4.95492 3.12621 0.280226 0.088216 0.313502
8.18512 1.44058 7.70037 -3.175125 2.391225 0.016969
5.29626 2.53386 7.91222 -1.754354 -9.806433 2.719353
5.98788 16.77675 8.90752 2.355143 1.225165 2.565544
8.83061 2.87242 13.43226 4.042900 -0.041306 0.439431
7.17788 2.09526 10.55952 -1.188138 2.839653 -2.625752
10.41253 5.75170 13.71868 -2.955885 -0.776472 -1.094353
11.67393 3.32149 11.87466 -1.226065 3.757928 -0.883982
8.97212 4.70236 11.01681 -2.112921 -2.559150 2.888730
8.15962 0.52678 15.38311 0.560685 3.883480 0.853041
6.13875 4.84009 0.50758 2.487389 2.216755 1.328369
8.95283 7.96062 5.66998 3.800512 0.307083 1.424193
6.46329 7.76031 1.64985 -0.234633 1.160671 -3.358939
10.80048 10.47450 6.66672 -2.625171 1.622740 -2.088567
11.26570 9.37647 3.68543 1.122848 -1.087841 3.910024
8.47273 5.59427 7.82542 1.116761 12.524119 6.424511
5.79142 7.00094 7.72296 1.658705 -3.536018 0.103223
6.13859 5.00035 9.87524 4.287785 -0.033702 1.163627
9.69338 8.94639 14.21334 -0.933796 -1.397818 -2.572501
7.89251 7.70142 10.21553 -3.521288 -0.245459 -0.711382
10.89410 11.70119 12.64930 -2.815802 -0.279898 2.313095
10.59729 9.01209 11.05084 0.977578 3.887938 1.724516
7.91795 10.45835 11.85488 1.493166 -3.934443 -0.068908
8.63161 6.65328 16.33401 -2.961416 0.843345 -1.846734
5.69513 7.35442 15.60478 -2.103797 -3.046250 2.273484
6.71956 2.66769 5.43094 4.120043 -2.664577 -1.867795
5.96465 1.13985 3.00323 2.916929 -5.863011 -0.612478
8.22321 12.01609 7.51413 1.085929 3.286116 -0.708611
5.12336 13.11566 7.61003 1.608293 0.566544 -2.602077
9.08818 14.34022 13.26479 4.279580 1.352688 -1.164378
7.57073 14.23131 9.61997 -3.140184 1.710371 -1.734464
10.64347 0.24192 13.45724 -4.034501 0.166188 0.021131
10.75786 15.36858 10.80609 1.570285 1.737655 3.031832
7.79881 16.72781 11.66636 0.764272 -3.523480 -1.282434
9.76372 12.43728 15.46151 -1.944166 2.082737 -2.969364
14.92399 2.59015 5.48706 3.763512 0.323099 -0.246992
13.57232 3.43276 0.49280 -3.121576 -0.756526 1.858160
16.95061 5.10546 5.28769 -3.633728 0.014240 -0.967209
0.11725 2.79201 3.14843 -0.233583 3.907218 -0.105172
14.55215 4.94948 3.27527 -0.691442 -3.971556 -0.974630
14.96942 0.53922 8.06150 -0.783203 3.742161 -1.398001
13.04128 0.65829 10.65939 0.521087 -2.357456 -2.955774
14.62512 2.52600 13.27956 2.035597 1.669958 2.881780
13.76739 3.39119 9.22854 -2.103492 -1.826076 2.398155
14.33553 5.37051 14.81089 3.239634 0.853250 -1.196676
14.17454 5.35365 11.70557 -1.154287 -4.250778 1.373329
13.58936 0.75231 15.68641 1.487671 3.839744 0.018572
10.82875 2.62272 15.86677 0.702030 -3.188992 -1.191468
12.24333 6.00551 1.66794 4.160711 -0.916371 0.463152
16.87977 8.33671 5.74010 -3.972271 0.377792 -1.700203
14.01728 8.53010 2.48589 -3.161293 -2.566303 0.562115
16.57706 11.58037 5.45164 -3.664787 -1.035954 1.464837
16.25431 9.74359 3.09827 2.549379 1.853205 3.246848
13.96154 9.59959 5.33388 1.524262 -1.397858 -3.210219
10.72873 7.61326 8.16385 -0.452601 -3.511075 -3.661736
11.62676 5.76794 9.82048 3.117442 -2.638908 0.008499
15.03126 8.54251 15.24403 4.058811 -1.141811 -1.510194
12.60489 9.01925 8.58969 -0.826493 0.826793 3.140303
16.91945 11.20094 15.34054 -3.791095 0.312326 -2.410316
0.84677 8.80330 13.65132 -2.194873 3.254234 -1.326936
15.20287 6.41861 0.51210 -2.647518 2.484817 -2.176328
14.84151 14.33706 5.32067 3.534393 -0.549599 0.594241
13.96389 15.19832 16.93377 -1.443999 -2.680039 1.197310
16.95268 0.05711 5.49099 -3.490064 0.019504 0.085316
0.48536 14.74978 3.40963 -0.400206 4.047354 -0.519586
15.00402 16.34830 2.83564 0.290019 -3.402519 1.022311
14.04012 11.94138 7.52566 0.556773 3.624086 0.106636
11.17296 13.54458 7.61835 0.700451 -3.935244 0.286165
11.96260 11.85931 10.15508 2.091529 -1.227291 -3.120877
16.20264 13.58535 13.33443 -1.799312 2.184305 2.793857
13.62519 14.61473 9.41872 -3.516357 -1.053875 1.213602
16.26395 16.78911 14.07801 -3.369798 0.444500 -0.954418
16.34662 15.65670 11.05707 1.861160 0.639139 3.620675
13.54114 15.32793 12.63238 2.462664 0.900368 -3.179887
14.17092 12.39391 15.48346 1.831498 3.628538 -0.044210
12.02649 14.28233 14.40116 -1.288821 -3.075302 1.961421
2.78561 4.86328 2.92456 -0.347270 -2.459528 0.203292
0.66203 12.33083 1.86322 0.598733 0.357592 -0.434699
5.25737 2.11239 15.98015 0.061564 -2.168295 -0.011123
6.02130 3.97338 7.16537 -3.595891 4.465376 -0.150844
0.61913 11.31303 11.92853 4.518386 0.219709 -1.213471
4.66760 13.55855 16.05619 0.182142 0.288465 0.412539
2.13349 15.34797 9.62516 -1.044872 4.965176 1.195819
8.75296 10.78734 4.58446 0.953727 -3.904265 0.355649
8.65685 2.40709 3.13997 -0.467848 -3.034911 -0.165926
7.56422 14.92629 6.49777 1.416979 -2.156000 0.234004
11.91632 0.96208 1.27322 1.795088 -0.196963 -0.530140
12.54032 6.83021 4.65387 -6.938124 4.351778 -2.259355
13.56433 7.36510 10.10040 0.076994 -1.414772 -0.611634
13.63566 9.57985 11.42816 -3.973636 1.545109 0.951807
2.01792 3.93300 15.48652 -0.837110 1.347157 0.330828
0.80359 8.56667 10.61199 0.931494 -0.426547 0.921096
8.30974 4.36367 7.21993 3.404381 -1.681551 -0.725780
6.30919 10.12907 16.65531 -2.913578 -2.988323 -1.200215
8.18198 16.18615 2.72961 -0.226023 -1.402079 -3.452462
7.96775 16.98972 4.91554 -1.439700 2.358703 1.464439
4.06319 7.05113 9.70333 -2.171086 0.071821 -0.281198
1.31447 3.17152 11.79558 2.208295 -1.320657 -0.360985
7.41567 6.79728 13.35177 1.887766 0.988147 1.387235
4.87357 9.23944 5.07568 -1.663863 -0.096079 1.164730
2.03487 9.36698 1.28075 -1.719626 -1.472087 0.360356
15.50569 6.30927 7.96930 0.088830 -0.289652 0.633786
1.59215 7.89348 7.66928 -0.844948 -1.213856 -0.286835
1.01608 10.76730 8.69329 -0.207295 0.799191 -0.494316
2.85153 13.68478 9.02836 3.103222 -6.368007 -2.657352
7.43334 10.75585 2.64614 -1.822504 -0.959673 -2.651265
7.04593 11.97279 0.18865 2.185713 4.676175 1.786365
9.77033 12.84189 4.73811 4.262795 5.745886 0.759265
8.09366 15.13089 16.16797 1.350065 -0.967208 0.542884
15.13991 13.10801 2.18180 0.944366 0.779516 -1.254675
5.32430 9.80693 9.85393 -0.136907 1.038409 0.516717
7.01489 12.78873 13.82271 -0.742881 -2.252234 -0.220096
12.11606 14.73312 2.60541 -0.531518 2.210517 0.748632
11.72565 1.31033 7.69490 0.696683 0.125206 -1.222072
0.09905 4.75044 13.16049 -2.987828 1.539356 1.549648
14.18634 6.67557 4.84477 11.615038 -0.989401 1.305062
15.30607 10.50522 12.58359 -0.499796 0.926244 4.828842
12.78726 8.35299 16.47470 0.925376 0.664276 0.014967
11.62849 12.90102 0.35391 0.238515 0.031064 0.489786
3.25325 5.45278 2.14757 0.616054 0.077781 -0.590256
1.72588 12.44805 2.10021 1.330035 -0.677597 -0.295288
4.61921 2.39602 16.85097 0.187014 -0.239651 -0.349658
2.21336 5.58216 3.49558 -0.439767 0.210684 0.687028
0.30987 11.62925 1.09763 0.358369 -0.927292 -1.074031
5.56592 3.01231 15.45706 0.144638 0.285378 -0.200026
6.09054 8.98437 4.64290 0.776414 0.233580 -0.750839
2.25370 10.11937 0.19049 -0.253547 0.735010 -0.004910
15.02667 7.49199 8.52579 0.691531 -0.344635 -1.081884
2.44875 8.87834 7.41100 0.862774 -0.102638 0.062238
2.05603 10.49032 9.56797 -0.161890 1.004962 -0.852106
4.00115 12.93951 9.11367 0.401426 -1.250549 -0.692600
6.91966 12.02329 2.86682 -0.276714 -0.756594 -0.024445
7.28211 12.56829 1.33046 1.134616 2.573355 0.544341
8.51475 13.23093 4.53323 -0.369737 -0.020791 0.336033
6.97195 15.66884 15.68046 -0.341307 -0.726483 -0.408872
14.44875 12.31251 2.94168 -1.444640 -0.315095 0.885879
5.89170 10.04338 8.65047 0.791032 -0.164395 0.193279
6.84757 13.91631 13.14826 0.285961 0.895831 0.302434
11.95530 13.48870 3.04308 0.622787 -0.484156 -0.015365
10.65303 1.00611 8.42786 0.023186 -0.124063 0.880116
0.30544 5.85305 12.42738 -0.532486 0.341636 -0.195919
13.58179 5.50119 5.15377 3.336304 -1.616025 1.605799
16.01208 10.26353 11.52504 0.853379 -0.732001 -0.465838
11.50912 8.07659 16.35183 -1.136490 -0.737604 0.560096
11.75769 11.56616 0.26039 0.352928 -0.248214 -0.727974
6.94199 4.05834 6.70037 -1.245120 0.515912 -0.805380
6.02180 3.82867 8.24724 0.895065 1.978801 0.488420
5.55232 3.13783 6.61988 -0.122018 2.055797 -1.930688
0.02390 11.48478 12.74045 -0.863617 1.123540 1.882637
1.40576 12.07325 11.96211 0.440570 0.207236 -0.147666
0.07045 11.44113 11.02586 -0.330307 0.410296 -0.922011
5.74367 13.52232 15.75017 -1.239129 0.298279 0.067225
4.28836 14.60789 16.05168 0.056794 -0.549746 -0.198069
4.61270 13.19787 0.09917 -0.072362 0.103690 -0.163425
1.46448 14.61322 9.19372 -2.223669 1.152233 0.486833
2.52649 16.03103 8.84394 -0.138798 -0.005422 0.211004
2.98755 14.93829 10.19461 -0.222390 1.676071 1.412116
7.85238 10.27807 4.30377 -0.314402 -1.245428 1.043966
8.47101 11.44952 5.32943 -1.292471 0.054683 1.711084
9.16919 11.39109 3.75696 -0.413151 -1.701988 -0.055701
9.56857 2.37634 3.75394 -0.091651 -0.915805 -0.932991
8.82285 1.83006 2.21247 0.647281 0.267136 0.770186
8.45799 3.47143 3.02282 0.497216 -0.021257 -0.258532
6.92751 15.49979 7.13401 -1.436746 0.602604 1.395454
7.34993 14.04965 5.85143 -0.440511 -0.347594 0.225638
6.95093 15.45654 5.73247 -0.062751 0.070307 -0.111283
12.63374 1.12932 2.11734 -0.499485 -0.094534 -0.515498
10.94588 1.31709 1.50382 -1.175474 0.362787 0.490894
11.90029 16.89615 1.01815 -0.118876 -0.050559 -0.093019
13.00330 6.06037 3.95012 -3.335338 0.247411 -1.362345
12.86036 6.78014 5.73404 -2.995855 0.518068 0.749038
11.44360 6.68584 4.68801 -0.705781 -0.485062 0.051501
14.07744 8.26741 9.96249 1.027828 0.745087 -0.673848
12.90748 7.42684 10.96979 -0.379588 -0.378048 -0.406711
14.23384 6.55156 10.22254 0.818561 -0.865103 0.320454
13.38693 10.09831 12.41130 -0.820702 -0.593101 -1.562456
13.82812 8.57625 11.64183 0.245220 -0.966594 0.967686
14.49485 9.99578 10.98749 0.017230 0.453187 -1.784082
2.23987 4.22351 14.45724 -0.415844 -0.297887 0.301561
2.88563 3.59394 16.02211 0.299141 -0.152687 0.057212
1.26085 3.17955 15.50613 -0.976965 -0.285592 -0.174999
1.37011 7.62753 10.51985 -0.412564 -0.062568 0.418621
16.73548 8.34837 10.68085 -0.165736 -0.123915 0.033895
1.01967 9.06284 9.65991 -0.425674 -0.553434 0.451285
7.84573 5.11846 6.45585 0.187283 -1.836612 -2.360988
7.68969 4.20667 8.15457 0.326324 -2.094318 0.326268
9.48290 4.52031 7.37182 0.483007 -2.713757 -1.331495
5.62750 11.02373 16.38734 0.406649 -2.461472 -0.243252
7.35629 10.32930 16.42637 0.106423 -1.531448 -0.577893
5.94702 9.29177 16.06887 -0.186179 -0.557858 -0.473870
8.73085 15.97546 1.80551 -0.127475 -0.277790 -0.412737
8.68577 0.00383 3.19265 0.341976 0.162912 -0.635163
8.22964 15.31356 3.36451 0.466691 -0.508841 -0.132411
9.01549 16.91354 4.72161 0.774731 -0.335594 0.515831
7.40251 16.14930 4.49926 0.158170 0.566241 0.649581
7.80917 0.05707 5.97407 0.056884 0.232683 0.659566
4.82723 6.32323 9.82210 0.283187 -0.653077 0.443906
4.45517 7.87853 9.11785 -0.297986 -0.002600 0.244938
3.66757 7.34050 10.68632 0.147895 0.216473 -0.082295
1.42421 2.08860 11.67778 0.332894 0.187631 -0.251351
1.63850 3.34541 12.84289 0.025556 -0.240412 -0.776756
0.28994 3.45314 11.61406 -0.017032 -0.520191 -0.541239
6.56959 6.90217 14.05495 0.645657 0.064614 -0.680336
7.47143 7.50881 12.50744 0.598366 -0.574692 0.743628
7.42099 5.85765 12.90055 0.131432 -1.767285 -0.447872
-----------------------------------------------------------------------------------
total drift: 0.037830 0.042801 -0.047916
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1807.0661800274 eV
energy without entropy= -1807.0299368018 energy(sigma->0) = -1807.05409895
d Force = 0.7264753E-01[ 0.726E-01, 0.727E-01] d Energy = 0.7261791E-01 0.296E-04
d Force =-0.1502339E-01[-0.152E-01,-0.148E-01] d Ewald =-0.1502352E-01 0.136E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.60E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 229 -------------------------------------------
--------------------------------------------
Iteration 229( 1) number of electron 1312.0000217 magnetization
--------------------------------------------
Iteration 229( 2) number of electron 1312.0000218 magnetization
--------------------------------------------
Iteration 229( 3) number of electron 1312.0000217 magnetization
--------------------------------------------
Iteration 229( 4) number of electron 1312.0000217 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -537.5434083 -511.4991905 -548.5043336 -5.4349139 -5.2380950 35.6285681
in kB -175.2981605 -166.8048865 -178.8726254 -1.7723786 -1.7081940 11.6188244
external PRESSURE = -173.6585575 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.64 kB
total pressure = -169.02 kB
Total+kin. -170.613 -161.658 -174.790 -2.416 -1.235 11.823
energy-cutoff : 400.00
volume of cell : 4913.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12583 1.33384 16.78677 0.157257 -0.559425 0.009857
4.13287 1.63241 6.54994 -1.960500 -0.775931 -1.260962
1.37441 3.74447 1.97368 -1.124810 -0.289915 -0.648940
4.15647 4.05854 4.13298 1.003502 0.466157 1.308341
1.77534 1.76864 8.62227 -0.056731 0.921202 0.078217
4.08445 1.03060 14.66432 -0.897418 -0.740635 -1.318305
2.40424 4.12540 10.64566 0.845670 1.050596 -1.730555
4.57184 3.98592 13.02796 0.334280 -0.038056 -0.377426
1.39763 5.47869 16.39132 -1.169705 1.040299 0.609233
4.99816 5.44258 6.83956 -2.605383 1.642382 -1.120874
0.97759 10.60024 2.66124 -0.630587 -0.117019 2.321078
3.99665 10.73586 3.83899 -1.210089 0.992931 -1.832857
2.63383 6.35217 8.69427 0.748506 -2.516351 -0.121829
4.00005 6.59937 15.27430 -0.783532 0.232355 0.454184
1.39344 9.61586 12.04119 1.265631 -0.614158 1.782779
4.21396 9.19009 13.34310 -0.243635 0.349656 -0.760752
1.23963 13.26255 0.27210 -0.183293 1.189997 -0.998691
4.01277 13.25754 5.87993 -1.407339 -0.486964 -0.183121
1.52294 15.85429 2.12286 -0.277344 0.208296 -0.071392
4.09523 16.17162 4.29976 -0.276048 0.081598 -0.408643
1.49065 12.63320 7.77014 -0.651884 -0.227553 -3.134762
3.63663 12.44979 15.00137 -1.636814 -0.911271 -1.466666
1.20748 16.34070 10.87267 -2.839418 2.547412 2.522131
3.82884 15.30123 12.83665 -0.621905 -0.149235 0.231103
6.87273 1.21351 16.74858 0.920871 -0.871037 0.171650
8.16605 2.78247 6.40208 1.805404 -4.767567 -1.295964
7.01206 3.80921 2.00128 -0.543626 0.268658 -0.954443
10.05398 4.15641 4.24510 0.623185 -0.108346 -0.359113
6.64449 1.48589 8.77855 0.896255 -0.994978 1.140596
9.63979 1.56343 14.56408 0.058066 0.076328 -0.353043
7.18913 3.98577 11.03549 0.112255 -0.658368 0.459030
9.98156 4.17256 12.52761 0.273599 0.361354 0.204963
6.73087 6.66312 0.02284 0.715592 -0.272367 0.610675
9.77622 6.67889 6.79504 1.603505 2.651678 -0.145000
6.05593 9.64816 1.45951 -2.099604 -1.488146 0.299817
10.02030 9.58395 5.21350 1.086293 -0.465840 0.475327
7.09495 6.38668 8.93350 -1.775135 1.402431 1.184805
8.98454 7.02944 14.35936 2.070301 -0.079468 0.737175
6.78180 9.00616 11.19179 2.074831 0.152368 0.659993
9.74281 9.99661 12.45062 0.099398 -0.275897 -0.531247
8.04926 13.04849 15.67251 2.410990 1.059327 -0.859365
10.01589 12.21771 6.77384 0.398345 -0.247283 2.667282
6.37596 16.55781 2.34511 -1.470655 0.402953 -1.325574
7.28217 1.58791 4.11774 -1.914762 -0.163094 0.001522
7.09288 13.60746 7.76690 0.353033 -1.773656 1.793659
10.46777 13.17548 13.93449 0.077800 -0.243123 0.313408
6.58166 15.69838 10.38852 0.746639 -0.909462 -0.420468
9.59130 15.91725 12.30874 0.460052 -0.337281 0.024117
12.48509 1.94946 16.77888 0.852542 0.995632 -1.360787
16.02835 1.43620 6.61486 0.284478 -0.111767 0.306919
12.96952 4.36792 2.16924 -0.658986 -0.459823 -1.604741
15.86317 3.83910 4.27550 1.276400 -0.267850 0.295618
13.44108 1.46960 8.94765 1.334521 0.175307 2.338698
15.24548 1.38098 14.75698 -0.718390 -0.493973 0.060130
12.79636 4.42810 10.67360 -0.682490 0.403991 -0.296273
14.98458 4.45575 13.25848 -2.295730 0.689396 0.260672
13.59500 7.26367 1.11781 0.617977 -0.890574 1.181753
15.95924 6.65418 5.91003 4.164695 0.588015 0.213102
12.95751 8.58278 4.06388 0.016753 3.955019 -2.367990
15.87921 9.79860 4.92975 0.531701 -0.292365 -0.998384
12.46314 7.05891 8.59666 -3.904228 2.329359 2.495197
15.51327 6.68383 15.64989 -0.402603 -0.340751 0.230329
12.18779 9.87663 10.26801 -2.313923 0.280292 -2.877770
16.31815 9.70800 14.26816 2.151660 -1.293734 2.263392
13.01029 13.74109 15.98940 1.261891 0.156658 -1.163376
15.55991 12.86777 6.47535 0.220312 0.670606 -0.023708
14.10425 14.92394 1.83889 0.179095 0.866641 -0.578581
16.05423 15.63921 4.32014 0.012845 -0.281410 -1.137729
12.70948 12.95918 8.67672 -0.627772 0.019385 0.351407
15.95771 12.85701 15.13088 0.295927 -0.370532 0.279431
12.74486 15.72283 10.85354 0.360875 0.549548 0.271427
15.55694 15.38971 12.82260 0.333784 -0.028098 -1.049995
0.33893 16.97318 1.02821 3.883634 0.414010 -0.176295
3.19990 3.00488 5.51393 3.752830 -1.158139 -0.583252
2.25439 2.50725 0.79242 -4.008964 -0.426154 0.835809
4.97280 5.56951 4.98755 -1.489689 -2.630732 1.874562
5.55617 2.99098 3.19907 -1.185660 6.866562 -0.459341
2.81893 0.57959 7.54292 0.226098 4.140204 0.312864
0.40442 2.59040 7.48184 0.057431 -3.856670 0.533621
0.91551 1.09835 10.21980 2.074029 -2.425689 -2.747446
3.98612 2.09323 12.98192 1.294429 1.950405 3.138234
3.04020 3.05320 9.23903 -3.823923 -0.943842 1.364797
4.06718 4.69874 14.77733 3.006680 3.295574 -3.308425
6.48918 4.10804 12.84165 -2.847269 -0.741210 -3.221790
3.80122 4.98123 11.63125 -0.713674 -3.939645 1.386346
2.19234 0.49602 15.28479 1.367219 2.498644 1.924879
16.54740 2.37051 15.98704 0.183963 -4.006468 -0.807759
0.42752 4.96785 0.90984 3.840560 -1.196234 -0.667913
4.81645 12.47478 4.30902 -2.994425 -1.131243 2.262658
4.24503 10.17795 1.99480 3.659999 0.758746 2.685458
2.09359 10.81505 4.20391 1.895580 -0.918122 -3.774187
3.25036 5.11340 7.45207 2.547781 3.256655 0.835514
1.46673 5.48761 9.85885 3.701798 -1.086172 -0.723406
3.10557 7.78245 14.06491 4.665644 0.014186 1.179534
4.72244 10.71764 14.65887 -3.505297 0.004274 -2.334850
5.83243 8.27571 12.68902 -3.114204 4.527776 -1.817760
3.28414 9.89042 11.90863 -1.504801 -2.157875 3.584327
2.90879 6.54585 16.79345 -0.173891 -1.619926 -3.746692
0.31390 6.41616 15.17214 -1.789696 -0.516327 4.467683
3.34340 15.06226 5.60765 3.080311 -1.116926 -2.340998
2.45089 14.64282 0.89989 -3.947324 -0.135192 1.270483
5.13390 0.54576 5.29167 -4.354697 -0.963996 1.295803
5.28152 15.28464 3.14768 -0.476679 3.788375 1.079701
2.75663 0.00723 3.14737 0.335631 -3.818720 0.322950
2.35888 12.28529 6.13565 2.027279 2.964397 2.692954
16.83894 13.64219 7.62798 0.995517 -3.287740 -1.882123
3.09634 13.45412 13.37657 2.170412 1.451099 1.640354
4.92222 16.28777 14.17117 -3.790740 1.275752 -1.770332
4.86432 14.87336 11.14838 0.948651 2.196890 1.751693
2.21412 16.42041 12.53472 1.386045 -2.303032 -2.474517
2.05944 11.95471 16.04432 2.183324 3.616532 0.399088
16.70975 14.03406 16.42605 1.572218 -3.892229 -1.236564
6.17377 16.63804 0.51723 1.147394 3.125398 1.993029
9.55876 2.59855 5.27149 -0.694127 2.902156 3.988705
7.90088 2.31546 1.08713 -5.045849 0.421124 -4.095926
10.90645 5.49798 5.57346 -3.886036 -1.033485 0.442457
11.54350 3.33548 3.09531 0.789468 3.573906 0.244843
8.43516 4.95492 3.12625 0.280735 0.089074 0.314014
8.18512 1.44065 7.70045 -3.175390 2.390916 0.016309
5.29626 2.53371 7.91226 -1.750029 -9.801474 2.715106
5.98793 16.77688 8.90750 2.354597 1.223497 2.565991
8.83062 2.87245 13.43231 4.042928 -0.041576 0.439282
7.17785 2.09529 10.55951 -1.188542 2.839202 -2.626027
10.41251 5.75172 13.71867 -2.955505 -0.776709 -1.094432
11.67395 3.32154 11.87465 -1.226171 3.757924 -0.883727
8.97210 4.70231 11.01680 -2.112956 -2.558930 2.888999
8.15966 0.52684 15.38311 0.560509 3.883058 0.852774
6.13878 4.84008 0.50761 2.487305 2.216228 1.328457
8.95280 7.96058 5.67000 3.800916 0.307240 1.424443
6.46330 7.76035 1.64982 -0.234093 1.159688 -3.359042
10.80046 10.47453 6.66665 -2.624749 1.622316 -2.087358
11.26570 9.37646 3.68540 1.121646 -1.087463 3.910772
8.47266 5.59440 7.82552 1.110784 12.497758 6.411454
5.79141 7.00087 7.72298 1.659393 -3.535583 0.103957
6.13857 5.00036 9.87530 4.288554 -0.033370 1.163211
9.69336 8.94634 14.21336 -0.933800 -1.398054 -2.572362
7.89248 7.70144 10.21555 -3.521084 -0.246135 -0.711822
10.89413 11.70119 12.64933 -2.816027 -0.280318 2.312343
10.59728 9.01214 11.05082 0.977615 3.887646 1.724348
7.91794 10.45829 11.85482 1.493395 -3.934366 -0.068881
8.63162 6.65326 16.33395 -2.961390 0.843623 -1.846614
5.69511 7.35437 15.60476 -2.103663 -3.046573 2.274049
6.71965 2.66769 5.43095 4.119669 -2.665249 -1.868451
5.96474 1.13971 3.00317 2.915991 -5.858419 -0.610994
8.22327 12.01603 7.51407 1.085929 3.285946 -0.707627
5.12335 13.11566 7.60999 1.609763 0.566433 -2.602005
9.08822 14.34033 13.26478 4.278609 1.352988 -1.165066
7.57071 14.23129 9.62005 -3.139952 1.710552 -1.734540
10.64343 0.24194 13.45720 -4.034672 0.166099 0.021015
10.75788 15.36853 10.80621 1.570045 1.737603 3.030950
7.79879 16.72775 11.66634 0.763908 -3.523194 -1.282839
9.76365 12.43734 15.46143 -1.944152 2.082506 -2.969092
14.92409 2.59012 5.48705 3.763204 0.324457 -0.247177
13.57227 3.43270 0.49278 -3.121069 -0.755147 1.858330
16.95057 5.10542 5.28771 -3.634336 0.015110 -0.967476
0.11734 2.79199 3.14850 -0.233724 3.907655 -0.106069
14.55214 4.94936 3.27524 -0.690918 -3.971621 -0.974353
14.96941 0.53920 8.06144 -0.783145 3.742442 -1.397128
13.04127 0.65824 10.65933 0.521149 -2.357775 -2.955000
14.62516 2.52603 13.27969 2.035456 1.669645 2.881200
13.76730 3.39121 9.22849 -2.102746 -1.825681 2.398629
14.33561 5.37050 14.81092 3.239194 0.853219 -1.196930
14.17457 5.35365 11.70556 -1.154287 -4.250862 1.373901
13.58929 0.75243 15.68641 1.488730 3.839603 0.017737
10.82878 2.62267 15.86681 0.701656 -3.188477 -1.192173
12.24335 6.00552 1.66798 4.160730 -0.917126 0.462689
16.87971 8.33665 5.74009 -3.971976 0.376133 -1.698776
14.01721 8.53017 2.48593 -3.160958 -2.567625 0.561404
16.57698 11.58043 5.45164 -3.664327 -1.036436 1.467077
16.25430 9.74361 3.09834 2.547233 1.850210 3.249942
13.96158 9.59952 5.33387 1.523100 -1.398954 -3.209411
10.72869 7.61321 8.16383 -0.452381 -3.510698 -3.661745
11.62680 5.76787 9.82048 3.117398 -2.638247 0.008532
15.03135 8.54252 15.24403 4.058566 -1.143092 -1.510504
12.60489 9.01927 8.58970 -0.826812 0.826739 3.140418
16.91938 11.20096 15.34053 -3.790393 0.310040 -2.412648
0.84678 8.80332 13.65128 -2.194945 3.253601 -1.327239
15.20279 6.41864 0.51202 -2.646991 2.484425 -2.175814
14.84154 14.33703 5.32068 3.534279 -0.550506 0.596948
13.96386 15.19827 16.93390 -1.444499 -2.678086 1.192490
16.95264 0.05713 5.49099 -3.489329 0.021504 0.087329
0.48535 14.74988 3.40966 -0.398614 4.047633 -0.519372
15.00405 16.34819 2.83562 0.291538 -3.398837 1.024067
14.04008 11.94146 7.52568 0.555765 3.623440 0.108108
11.17296 13.54453 7.61832 0.699636 -3.935192 0.286931
11.96270 11.85933 10.15510 2.091097 -1.227226 -3.121003
16.20264 13.58542 13.33450 -1.799432 2.185275 2.790579
13.62510 14.61470 9.41870 -3.516292 -1.054041 1.213981
16.26387 16.78914 14.07793 -3.369484 0.445139 -0.954291
16.34661 15.65678 11.05709 1.861088 0.638891 3.620923
13.54115 15.32800 12.63230 2.462063 0.899962 -3.179830
14.17093 12.39396 15.48347 1.831294 3.627008 -0.046349
12.02645 14.28230 14.40118 -1.290592 -3.075069 1.958531
2.78567 4.86323 2.92458 -0.348619 -2.456271 0.201255
0.66215 12.33086 1.86322 0.602382 0.355168 -0.437920
5.25739 2.11232 15.98015 0.059591 -2.166386 -0.009597
6.02129 3.97359 7.16531 -3.604051 4.457514 -0.146248
0.61925 11.31305 11.92852 4.519489 0.220869 -1.216433
4.66756 13.55854 16.05611 0.184011 0.291899 0.415296
2.13346 15.34809 9.62519 -1.041747 4.964302 1.199008
8.75301 10.78722 4.58452 0.953484 -3.904887 0.352683
8.65688 2.40700 3.13990 -0.466384 -3.032759 -0.164984
7.56425 14.92622 6.49775 1.411305 -2.153555 0.231405
11.91638 0.96209 1.27320 1.796405 -0.197288 -0.530318
12.54011 6.83020 4.65379 -6.918947 4.343647 -2.252275
13.56434 7.36506 10.10045 0.072341 -1.417506 -0.611352
13.63561 9.57984 11.42814 -3.976821 1.547719 0.954470
2.01791 3.93299 15.48644 -0.839126 1.348177 0.332814
0.80355 8.56667 10.61203 0.930707 -0.429800 0.919576
8.30983 4.36363 7.21993 3.406407 -1.668892 -0.720364
6.30919 10.12897 16.65529 -2.914107 -2.986299 -1.199996
8.18198 16.18620 2.72957 -0.226838 -1.404921 -3.454466
7.96774 16.98963 4.91563 -1.440611 2.361755 1.461868
4.06321 7.05109 9.70339 -2.173545 0.072563 -0.281261
1.31459 3.17156 11.79551 2.209116 -1.323868 -0.358302
7.41562 6.79722 13.35181 1.889489 0.990695 1.386858
4.87363 9.23945 5.07563 -1.663580 -0.095807 1.165284
2.03490 9.36694 1.28083 -1.718330 -1.472965 0.358006
15.50566 6.30924 7.96931 0.087507 -0.286367 0.635012
1.59215 7.89347 7.66927 -0.843689 -1.213247 -0.286533
1.01605 10.76729 8.69327 -0.203929 0.799062 -0.491913
2.85160 13.68474 9.02832 3.107891 -6.369546 -2.653687
7.43334 10.75587 2.64614 -1.822377 -0.955702 -2.649133
7.04594 11.97283 0.18863 2.183727 4.671288 1.786731
9.77037 12.84191 4.73814 4.261067 5.743307 0.760095
8.09365 15.13092 16.16797 1.349047 -0.967203 0.542361
15.13989 13.10801 2.18172 0.945131 0.783867 -1.254452
5.32425 9.80692 9.85396 -0.135338 1.038324 0.514708
7.01493 12.78870 13.82274 -0.742253 -2.252552 -0.220373
12.11603 14.73314 2.60537 -0.534505 2.211891 0.748129
11.72566 1.31038 7.69488 0.695351 0.125301 -1.220893
0.09903 4.75049 13.16052 -2.987829 1.539402 1.547475
14.18645 6.67555 4.84479 11.592083 -0.994311 1.301588
15.30612 10.50523 12.58362 -0.501771 0.926761 4.829721
12.78728 8.35295 16.47471 0.924596 0.664110 0.015088
11.62853 12.90104 0.35390 0.236969 0.029910 0.489071
3.25306 5.45297 2.14749 0.615326 0.075859 -0.587852
1.72622 12.44792 2.10005 1.328899 -0.680252 -0.297647
4.61922 2.39587 16.85113 0.188555 -0.239933 -0.352358
2.21325 5.58208 3.49559 -0.438575 0.209147 0.686341
0.31041 11.62887 1.09747 0.361264 -0.924283 -1.071503
5.56584 3.01230 15.45701 0.144123 0.284296 -0.198851
6.09051 8.98439 4.64268 0.777064 0.233290 -0.750950
2.25346 10.11961 0.19060 -0.253655 0.733567 -0.003161
15.02680 7.49223 8.52579 0.692555 -0.347987 -1.083145
2.44888 8.87827 7.41105 0.861989 -0.103156 0.062234
2.05636 10.49058 9.56787 -0.165385 1.004414 -0.853921
4.00136 12.93912 9.11341 0.394378 -1.248044 -0.693797
6.91957 12.02349 2.86671 -0.275314 -0.759935 -0.025054
7.28222 12.56870 1.33031 1.133632 2.571409 0.542299
8.51477 13.23089 4.53323 -0.369859 -0.020865 0.336268
6.97178 15.66849 15.68038 -0.340653 -0.725998 -0.408386
14.44881 12.31248 2.94157 -1.447182 -0.315855 0.886527
5.89172 10.04339 8.65043 0.789916 -0.164746 0.195034
6.84725 13.91616 13.14819 0.285786 0.896178 0.302480
11.95543 13.48868 3.04300 0.623305 -0.483975 -0.015894
10.65308 1.00577 8.42787 0.024428 -0.123841 0.879220
0.30507 5.85317 12.42732 -0.532378 0.340478 -0.195004
13.58244 5.50085 5.15424 3.330286 -1.605878 1.600328
16.01219 10.26353 11.52525 0.854386 -0.732890 -0.468842
11.50921 8.07624 16.35176 -1.136161 -0.737695 0.560012
11.75797 11.56616 0.26017 0.352629 -0.247017 -0.727546
6.94161 4.05831 6.70001 -1.235198 0.517938 -0.806843
6.02159 3.82920 8.24729 0.893533 1.974558 0.484140
5.55234 3.13829 6.61933 -0.123597 2.055334 -1.923600
0.02441 11.48511 12.74056 -0.866502 1.123348 1.885806
1.40596 12.07325 11.96198 0.440256 0.205613 -0.148362
0.07040 11.44138 11.02598 -0.330228 0.409964 -0.921398
5.74368 13.52243 15.75019 -1.239939 0.298517 0.067138
4.28819 14.60795 16.05192 0.057750 -0.552658 -0.198533
4.61272 13.19771 0.09909 -0.072609 0.103954 -0.164672
1.46417 14.61352 9.19376 -2.217870 1.152238 0.487399
2.52659 16.03127 8.84403 -0.140326 -0.007670 0.212783
2.98758 14.93890 10.19518 -0.228571 1.674203 1.403940
7.85233 10.27799 4.30416 -0.314501 -1.245531 1.040829
8.47085 11.44928 5.32936 -1.292024 0.058937 1.714507
9.16921 11.39100 3.75704 -0.413224 -1.701864 -0.055900
9.56859 2.37610 3.75389 -0.091509 -0.916802 -0.931799
8.82297 1.82980 2.21249 0.646460 0.269113 0.770358
8.45846 3.47155 3.02315 0.494202 -0.023486 -0.261849
6.92740 15.49974 7.13407 -1.434435 0.599336 1.392226
7.34991 14.04933 5.85153 -0.440599 -0.344119 0.227569
6.95083 15.45657 5.73233 -0.059208 0.066997 -0.107262
12.63392 1.12929 2.11733 -0.501281 -0.094961 -0.517131
10.94596 1.31730 1.50364 -1.175292 0.362407 0.491474
11.90028 16.89611 1.01808 -0.118976 -0.048831 -0.092218
13.00275 6.06014 3.94968 -3.330687 0.251357 -1.352227
12.85965 6.78048 5.73439 -2.990582 0.514961 0.740488
11.44328 6.68574 4.68818 -0.704630 -0.484241 0.050912
14.07745 8.26726 9.96246 1.029587 0.748843 -0.673649
12.90728 7.42679 10.96970 -0.378229 -0.376942 -0.406913
14.23371 6.55146 10.22271 0.819047 -0.865321 0.320026
13.38655 10.09832 12.41127 -0.817833 -0.593020 -1.564265
13.82840 8.57644 11.64211 0.244780 -0.970546 0.966872
14.49459 9.99580 10.98729 0.020826 0.455776 -1.783313
2.23972 4.22364 14.45724 -0.414501 -0.297729 0.300083
2.88553 3.59404 16.02219 0.300643 -0.153444 0.056898
1.26081 3.17957 15.50606 -0.976765 -0.285774 -0.174924
1.37016 7.62757 10.51951 -0.413455 -0.061749 0.420727
16.73542 8.34822 10.68075 -0.164186 -0.123478 0.034053
1.01969 9.06265 9.65993 -0.425695 -0.550526 0.449746
7.84546 5.11814 6.45507 0.194512 -1.836851 -2.348458
7.68952 4.20576 8.15466 0.334276 -2.084851 0.319564
9.48364 4.51979 7.37138 0.468674 -2.707085 -1.329034
5.62711 11.02339 16.38703 0.411130 -2.461021 -0.240819
7.35630 10.32902 16.42607 0.104782 -1.529524 -0.576983
5.94686 9.29150 16.06909 -0.185226 -0.556534 -0.473206
8.73091 15.97550 1.80547 -0.128469 -0.278013 -0.412051
8.68600 0.00373 3.19241 0.342756 0.166077 -0.631380
8.22966 15.31357 3.36440 0.466665 -0.508916 -0.131843
9.01549 16.91344 4.72193 0.775347 -0.336154 0.514047
7.40235 16.14936 4.49932 0.158247 0.564882 0.648515
7.80906 0.05709 5.97410 0.056226 0.232563 0.661259
4.82722 6.32325 9.82219 0.284696 -0.654743 0.444025
4.45510 7.87832 9.11763 -0.297427 -0.001221 0.245840
3.66749 7.34041 10.68638 0.148606 0.217191 -0.083296
1.42421 2.08858 11.67792 0.332958 0.188345 -0.252939
1.63892 3.34512 12.84281 0.023177 -0.237947 -0.776830
0.29012 3.45321 11.61395 -0.018175 -0.519618 -0.540048
6.56969 6.90221 14.05513 0.644290 0.065583 -0.681726
7.47191 7.50843 12.50721 0.595441 -0.572785 0.744187
7.42093 5.85764 12.90061 0.131219 -1.770218 -0.447776
-----------------------------------------------------------------------------------
total drift: 0.036790 0.043287 -0.049482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1807.1390695793 eV
energy without entropy= -1807.1045148098 energy(sigma->0) = -1807.12755132
d Force = 0.7287432E-01[ 0.728E-01, 0.729E-01] d Energy = 0.7288955E-01-0.152E-04
d Force =-0.1539238E-01[-0.156E-01,-0.152E-01] d Ewald =-0.1539210E-01-0.280E-06
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 230458813 0 0
maximum distance moved by ions : 0.60E-04
Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
--------------------------------------- Ionic step 230 -------------------------------------------
--------------------------------------------
Iteration 230( 1) number of electron 1312.0000216 magnetization
--------------------------------------------
Iteration 230( 2) number of electron 1312.0000216 magnetization
--------------------------------------------
Iteration 230( 3) number of electron 1312.0000216 magnetization
--------------------------------------------
Iteration 230( 4) number of electron 1312.0000216 magnetization
--------------------------------------------
Iteration 230( 5) number of electron 1312.0000216 magnetization
--------------------------------------------
Iteration 230( 6) number of electron 1312.0000216 magnetization
--------------------------------------------
Iteration 230( 7) number of electron 1312.0000216 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------