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 2024.12.01 15:13:25
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT from job 1251 (LKU-53)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
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 0.77 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
-----------------------------------------------------------------------------
| |
| ----> 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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT from job 1251 (LKU-53)
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 0.040 0.086 0.995- 218 1.47 137 1.68 71 1.95 70 2.00
2 0.263 0.086 0.384- 129 1.65 159 1.68 147 1.69 73 1.93
3 0.984 0.276 0.040- 217 1.48 229 1.62 138 1.65 71 1.88
4 0.311 0.240 0.295- 130 1.67 129 1.68 107 1.85 72 1.87
5 0.099 0.106 0.525- 131 1.65 132 1.65 134 1.66 73 1.93
6 0.281 0.105 0.785- 153 1.64 133 1.64 165 1.64 108 1.84
7 0.096 0.272 0.619- 134 1.65 142 1.65 136 1.66 194 1.68
8 0.270 0.269 0.699- 133 1.65 135 1.66 136 1.71 74 1.89
9 0.018 0.460 0.991- 221 1.48 138 1.75 81 1.90 75 1.91
10 0.253 0.416 0.359- 139 1.69 72 1.89 77 1.93 90 1.95
11 0.068 0.597 0.130- 200 1.69 76 1.93 82 1.94 75 1.95
12 0.245 0.553 0.219- 219 1.48 140 1.64 139 1.68 76 1.93
13 0.086 0.376 0.463- 142 1.64 141 1.66 144 1.67 77 1.88
14 0.289 0.399 0.841- 143 1.68 135 1.69 109 1.86 91 1.98
15 0.296 0.582 0.808- 143 1.73 110 1.90 79 1.94 80 1.97
16 0.081 0.773 0.003- 155 1.74 146 1.78 85 1.93 82 1.94
17 0.262 0.803 0.411- 150 1.69 145 1.70 184 1.71 124 1.85
18 0.098 0.926 0.128- 236 1.49 146 1.68 149 1.79 70 1.97
19 0.241 0.932 0.271- 147 1.64 145 1.65 149 1.69 148 1.70
20 0.086 0.851 0.465- 152 1.64 151 1.69 150 1.70 111 1.86
21 0.258 0.759 0.862- 189 1.66 79 1.96 83 1.99 85 2.01
22 0.094 0.944 0.625- 132 1.66 213 1.66 152 1.67 84 1.87
23 0.271 0.925 0.722- 153 1.66 154 1.67 84 1.89 83 1.95
24 0.403 0.123 0.915- 224 1.50 223 1.50 165 1.66 88 1.85
25 0.582 0.093 0.381- 158 1.65 156 1.69 180 1.71 97 1.95
26 0.412 0.305 0.172- 166 1.67 130 1.67 157 1.68 112 1.84
27 0.568 0.237 0.249- 225 1.49 157 1.66 156 1.70 86 1.91
28 0.424 0.085 0.492- 162 1.63 160 1.65 158 1.67 159 1.68
29 0.576 0.119 0.853- 161 1.64 187 1.67 196 1.73 88 1.85
30 0.439 0.253 0.583- 164 1.65 162 1.68 172 1.69 74 1.92
31 0.572 0.255 0.725- 163 1.57 161 1.75 164 1.76 87 1.95
32 0.421 0.408 0.019- 177 1.65 168 1.67 166 1.70 91 1.99
33 0.582 0.428 0.330- 171 1.65 202 1.66 167 1.67 86 1.91
34 0.408 0.577 0.118- 178 1.61 140 1.66 168 1.69 170 1.71
35 0.568 0.593 0.227- 170 1.66 167 1.68 169 1.68 89 2.16
36 0.446 0.400 0.461- 171 1.66 172 1.67 125 1.85 90 1.94
37 0.445 0.651 0.660- 226 1.48 176 1.67 80 1.94 92 1.96
38 0.599 0.663 0.750- 174 1.64 173 1.64 176 1.65 175 1.66
39 0.419 0.711 0.968- 227 1.52 189 1.76 113 1.92 178 1.93 93 2.06
40 0.597 0.772 0.384- 179 1.71 183 1.73 209 1.76 89 2.06
41 0.415 0.931 0.194- 148 1.57 182 1.59 114 1.81
42 0.583 0.932 0.274- 180 1.64 179 1.65 181 1.67 182 1.71
43 0.436 0.795 0.503- 186 1.65 183 1.73 184 1.73 92 1.94
44 0.597 0.804 0.862- 185 1.67 216 1.68 174 1.69 93 1.84
45 0.429 0.941 0.618- 154 1.64 160 1.65 188 1.65 186 1.65
46 0.559 0.962 0.759- 228 1.47 187 1.65 185 1.65 188 1.66
47 0.719 0.067 0.975- 196 1.66 190 1.68 191 1.72 100 1.87
48 0.931 0.077 0.439- 131 1.68 115 1.86 96 1.87 94 1.92
49 0.821 0.190 0.087- 191 1.62 116 1.83 95 1.89
50 0.897 0.174 0.271- 192 1.66 127 1.86 94 1.89 95 1.97
51 0.753 0.105 0.523- 193 1.66 96 1.91 98 1.93 97 2.00
52 0.901 0.009 0.908- 212 1.69 137 1.69 117 1.86 100 1.89
53 0.760 0.226 0.667- 193 1.67 195 1.74 118 1.87 87 1.88
54 0.927 0.293 0.715- 230 1.49 195 1.68 194 1.70 99 1.99
55 0.774 0.468 0.989- 198 1.64 207 1.64 206 1.65 197 1.65
56 0.991 0.322 0.325- 201 1.65 192 1.65 141 1.66 119 1.86
57 0.708 0.615 0.090- 232 1.49 198 1.67 169 1.69 103 1.91
58 0.979 0.601 0.301- 231 1.49 199 1.66 200 1.66 120 1.86
59 0.892 0.476 0.839- 206 1.68 102 1.91 81 1.91 99 1.97
60 0.721 0.708 0.647- 175 1.66 210 1.67 205 1.68 121 1.89
61 0.871 0.657 0.754- 204 1.66 203 1.67 205 1.68 102 1.89
62 0.737 0.791 0.981- 216 1.66 215 1.72 103 1.93 105 1.93
63 0.935 0.762 0.396- 199 1.65 151 1.68 208 1.68 104 1.85
64 0.697 0.948 0.118- 190 1.69 181 1.73 126 1.87 105 1.90
65 0.837 0.782 0.251- 237 1.49 235 1.49 122 1.87 104 1.89
66 0.768 0.773 0.495- 210 1.66 208 1.67 211 1.68 209 1.74
67 0.913 0.774 0.891- 203 1.67 215 1.71 155 1.74 106 1.96
68 0.795 0.920 0.623- 214 1.71 211 1.72 123 1.87 98 1.93
69 0.944 0.930 0.743- 213 1.67 214 1.69 212 1.69 106 1.92
70 0.080 0.033 0.091- 238 1.11 273 1.11 18 1.97 1 2.00
71 0.053 0.199 0.001- 274 1.11 239 1.11 3 1.88 1 1.95
72 0.235 0.317 0.314- 240 1.10 275 1.11 4 1.87 10 1.89
73 0.188 0.125 0.459- 241 1.11 276 1.11 5 1.93 2 1.93
74 0.339 0.293 0.617- 242 1.11 277 1.11 8 1.89 30 1.92
75 0.994 0.532 0.073- 278 1.10 243 1.11 9 1.91 11 1.95
76 0.162 0.537 0.145- 244 1.11 279 1.11 12 1.93 11 1.93
77 0.165 0.441 0.424- 280 1.11 245 1.11 13 1.88 10 1.93
78 1.000 0.489 0.535- 222 1.10 373 1.10 220 1.10 144 1.43
79 0.233 0.674 0.791- 281 1.10 246 1.10 15 1.94 21 1.96
80 0.376 0.590 0.726- 282 1.11 247 1.12 37 1.94 15 1.97
81 0.989 0.496 0.891- 248 1.10 283 1.11 9 1.90 59 1.91
82 0.085 0.702 0.091- 249 1.10 284 1.11 16 1.94 11 1.94
83 0.281 0.863 0.816- 285 1.11 250 1.11 23 1.95 21 1.99
84 0.184 0.894 0.663- 286 1.10 251 1.11 22 1.87 23 1.89
85 0.178 0.757 0.948- 252 1.11 287 1.11 16 1.93 21 2.01
86 0.612 0.336 0.275- 253 1.11 288 1.11 33 1.91 27 1.91
87 0.672 0.289 0.684- 289 1.11 254 1.11 53 1.88 31 1.95
88 0.499 0.170 0.910- 290 1.10 255 1.11 24 1.85 29 1.85
89 0.592 0.668 0.325- 291 1.11 256 1.11 40 2.06 35 2.16
90 0.340 0.424 0.432- 292 1.11 257 1.11 36 1.94 10 1.95
91 0.380 0.394 0.912- 293 1.11 258 1.11 14 1.98 32 1.99
92 0.402 0.715 0.575- 294 1.11 259 1.11 43 1.94 37 1.96
93 0.515 0.751 0.907- 260 1.11 295 1.12 44 1.84 39 2.06
94 0.924 0.084 0.328- 261 1.10 296 1.11 50 1.89 48 1.92
95 0.892 0.148 0.160- 262 1.10 297 1.10 49 1.89 50 1.97
96 0.856 0.135 0.491- 263 1.10 298 1.11 48 1.87 51 1.91
97 0.680 0.118 0.433- 264 1.11 299 1.11 25 1.95 51 2.00
98 0.741 0.007 0.578- 300 1.11 265 1.11 68 1.93 51 1.93
99 0.898 0.369 0.798- 301 1.11 266 1.11 59 1.97 54 1.99
100 0.792 0.022 0.907- 267 1.10 302 1.11 47 1.87 52 1.89
101 0.686 0.408 0.449- 233 1.10 372 1.10 234 1.10 202 1.43
102 0.857 0.548 0.762- 303 1.10 268 1.11 61 1.89 59 1.91
103 0.688 0.696 0.015- 269 1.11 304 1.11 57 1.91 62 1.93
104 0.910 0.832 0.318- 270 1.10 305 1.10 63 1.85 65 1.89
105 0.738 0.854 0.075- 271 1.10 306 1.11 64 1.90 62 1.93
106 0.957 0.839 0.807- 272 1.11 307 1.11 69 1.92 67 1.96
107 0.397 0.243 0.359- 310 1.09 308 1.09 309 1.10 4 1.85
108 0.203 0.123 0.857- 313 1.10 311 1.10 312 1.10 6 1.84
109 0.201 0.373 0.899- 314 1.09 316 1.10 315 1.10 14 1.86
110 0.276 0.571 0.917- 318 1.09 317 1.10 319 1.11 15 1.90
111 0.081 0.922 0.384- 320 1.09 321 1.10 322 1.10 20 1.86
112 0.414 0.398 0.225- 324 1.09 323 1.09 325 1.10 26 1.84
113 0.447 0.611 0.925- 326 1.09 327 1.10 328 1.10 39 1.92
114 0.433 0.924 0.090- 331 1.10 330 1.10 329 1.13 41 1.81
115 0.908 0.975 0.471- 332 1.09 333 1.10 334 1.10 48 1.86
116 0.763 0.277 0.108- 336 1.10 335 1.10 337 1.10 49 1.83
117 0.928 0.933 0.981- 339 1.09 338 1.10 340 1.10 52 1.86
118 0.779 0.152 0.745- 343 1.10 341 1.10 342 1.10 53 1.87
119 0.033 0.384 0.247- 345 1.10 344 1.10 346 1.10 56 1.86
120 0.886 0.548 0.285- 349 1.10 348 1.10 347 1.10 58 1.86
121 0.645 0.786 0.629- 350 1.09 352 1.09 351 1.11 60 1.89
122 0.889 0.759 0.158- 355 1.10 353 1.10 354 1.10 65 1.87
123 0.750 0.890 0.717- 358 1.08 356 1.10 357 1.10 68 1.87
124 0.258 0.697 0.394- 360 1.10 359 1.10 361 1.10 17 1.85
125 0.475 0.479 0.528- 364 1.10 363 1.10 362 1.10 36 1.85
126 0.773 0.993 0.182- 366 1.10 365 1.10 367 1.10 64 1.87
127 0.802 0.220 0.299- 368 1.10 369 1.10 370 1.10 50 1.86
128 0.666 0.403 0.896- 380 1.10 378 1.10 379 1.10 207 1.44
129 0.273 0.153 0.316- 2 1.65 4 1.68
130 0.337 0.249 0.201- 26 1.67 4 1.67
131 0.021 0.099 0.469- 5 1.65 48 1.68
132 0.107 0.030 0.585- 5 1.65 22 1.66
133 0.279 0.176 0.721- 6 1.64 8 1.65
134 0.089 0.183 0.583- 7 1.65 5 1.66
135 0.291 0.327 0.773- 8 1.66 14 1.69
136 0.175 0.280 0.674- 7 1.66 8 1.71
137 0.952 0.082 0.951- 1 1.68 52 1.69
138 0.981 0.365 0.006- 3 1.65 9 1.75
139 0.253 0.482 0.286- 12 1.68 10 1.69
140 0.329 0.565 0.174- 12 1.64 34 1.66
141 0.056 0.312 0.396- 13 1.66 56 1.66
142 0.109 0.332 0.544- 13 1.64 7 1.65
143 0.279 0.483 0.793- 14 1.68 15 1.73
144 0.006 0.429 0.478- 78 1.43 13 1.67
145 0.250 0.855 0.328- 19 1.65 17 1.70
146 0.097 0.860 0.056- 18 1.68 16 1.78
147 0.239 0.008 0.329- 19 1.64 2 1.69
148 0.328 0.936 0.224- 41 1.57 19 1.70
149 0.176 0.928 0.197- 19 1.69 18 1.79
150 0.181 0.822 0.464- 17 1.69 20 1.70
151 0.014 0.786 0.449- 63 1.68 20 1.69
152 0.066 0.885 0.552- 20 1.64 22 1.67
153 0.267 0.019 0.745- 6 1.64 23 1.66
154 0.346 0.917 0.660- 45 1.64 23 1.67
155 0.993 0.767 0.953- 16 1.74 67 1.74
156 0.564 0.168 0.321- 25 1.69 27 1.70
157 0.490 0.250 0.195- 27 1.66 26 1.68
158 0.504 0.079 0.437- 25 1.65 28 1.67
159 0.347 0.072 0.433- 2 1.68 28 1.68
160 0.423 0.018 0.560- 28 1.65 45 1.65
161 0.594 0.167 0.772- 29 1.64 31 1.75
162 0.421 0.169 0.535- 28 1.63 30 1.68
163 0.535 0.314 0.785- 31 1.57
164 0.510 0.240 0.645- 30 1.65 31 1.76
165 0.366 0.105 0.828- 6 1.64 24 1.66
166 0.401 0.331 0.079- 26 1.67 32 1.70
167 0.574 0.507 0.273- 33 1.67 35 1.68
168 0.411 0.491 0.068- 32 1.67 34 1.69
169 0.637 0.603 0.157- 35 1.68 57 1.69
170 0.483 0.589 0.180- 35 1.66 34 1.71
171 0.506 0.407 0.384- 33 1.65 36 1.66
172 0.460 0.317 0.511- 36 1.67 30 1.69
173 0.591 0.586 0.806- 375 0.97 38 1.64
174 0.634 0.736 0.801- 38 1.64 44 1.69
175 0.661 0.639 0.680- 60 1.66 38 1.66
176 0.514 0.692 0.715- 38 1.65 37 1.67
177 0.516 0.404 0.003- 376 0.97 32 1.65
178 0.401 0.653 0.063- 34 1.61 39 1.93
179 0.600 0.852 0.325- 42 1.65 40 1.71
180 0.595 0.012 0.325- 42 1.64 25 1.71
181 0.624 0.935 0.186- 42 1.67 64 1.73
182 0.485 0.929 0.254- 41 1.59 42 1.71
183 0.515 0.780 0.442- 40 1.73 43 1.73
184 0.352 0.818 0.452- 17 1.71 43 1.73
185 0.571 0.880 0.807- 46 1.65 44 1.67
186 0.457 0.870 0.559- 43 1.65 45 1.65
187 0.546 0.031 0.825- 46 1.65 29 1.67
188 0.491 0.954 0.691- 45 1.65 46 1.66
189 0.339 0.738 0.912- 21 1.66 39 1.76
190 0.679 0.011 0.044- 47 1.68 64 1.69
191 0.772 0.133 0.029- 49 1.62 47 1.72
192 0.969 0.238 0.284- 56 1.65 50 1.66
193 0.737 0.177 0.585- 51 1.66 53 1.67
194 0.012 0.298 0.664- 7 1.68 54 1.70
195 0.847 0.276 0.662- 54 1.68 53 1.74
196 0.652 0.105 0.917- 47 1.66 29 1.73
197 0.833 0.434 0.057- 377 0.98 55 1.65
198 0.727 0.540 0.032- 55 1.64 57 1.67
199 0.959 0.681 0.351- 63 1.65 58 1.66
200 0.025 0.615 0.217- 58 1.66 11 1.69
201 0.911 0.358 0.363- 371 0.99 56 1.65
202 0.655 0.455 0.388- 101 1.43 33 1.66
203 0.892 0.693 0.842- 61 1.67 67 1.67
204 0.950 0.674 0.700- 374 0.97 61 1.66
205 0.797 0.702 0.708- 61 1.68 60 1.68
206 0.824 0.487 0.910- 55 1.65 59 1.68
207 0.712 0.398 0.965- 128 1.44 55 1.64
208 0.851 0.755 0.447- 66 1.67 63 1.68
209 0.685 0.778 0.437- 66 1.74 40 1.76
210 0.757 0.699 0.557- 66 1.66 60 1.67
211 0.789 0.852 0.550- 66 1.68 68 1.72
212 0.927 0.996 0.814- 52 1.69 69 1.69
213 0.029 0.947 0.697- 22 1.66 69 1.67
214 0.884 0.933 0.665- 69 1.69 68 1.71
215 0.829 0.788 0.942- 67 1.71 62 1.72
216 0.675 0.827 0.916- 62 1.66 44 1.68
217 0.987 0.280 0.126- 3 1.48
218 0.096 0.057 0.937- 1 1.47
219 0.229 0.626 0.262- 12 1.48
220 0.013 0.467 0.594- 78 1.10
221 0.103 0.445 0.994- 9 1.48
222 0.939 0.512 0.535- 78 1.10
223 0.408 0.047 0.959- 24 1.50
224 0.346 0.173 0.959- 24 1.50
225 0.625 0.200 0.195- 27 1.49
226 0.488 0.590 0.617- 37 1.48
227 0.411 0.779 0.024- 39 1.52
228 0.630 0.984 0.716- 46 1.47
229 0.897 0.241 0.027- 3 1.62
230 0.940 0.222 0.764- 54 1.49
231 0.035 0.557 0.351- 58 1.49
232 0.779 0.628 0.138- 57 1.49
233 0.709 0.447 0.494- 101 1.10
234 0.735 0.372 0.427- 101 1.10
235 0.768 0.834 0.240- 65 1.49
236 0.032 0.906 0.181- 18 1.49
237 0.806 0.709 0.286- 65 1.49
238 0.053 0.059 0.144- 70 1.11
239 0.109 0.213 0.029- 71 1.11
240 0.191 0.290 0.351- 72 1.10
241 0.164 0.175 0.426- 73 1.11
242 0.350 0.356 0.624- 74 1.11
243 0.947 0.571 0.052- 75 1.11
244 0.141 0.477 0.153- 76 1.11
245 0.131 0.484 0.389- 77 1.11
246 0.170 0.662 0.800- 79 1.10
247 0.339 0.560 0.681- 80 1.12
248 0.036 0.477 0.851- 81 1.10
249 0.050 0.734 0.134- 82 1.10
250 0.344 0.868 0.831- 83 1.11
251 0.159 0.843 0.694- 84 1.11
252 0.181 0.693 0.956- 85 1.11
253 0.628 0.356 0.216- 86 1.11
254 0.660 0.320 0.629- 87 1.11
255 0.494 0.228 0.880- 88 1.11
256 0.654 0.648 0.331- 89 1.11
257 0.343 0.489 0.438- 90 1.11
258 0.398 0.332 0.903- 91 1.11
259 0.375 0.668 0.540- 92 1.11
260 0.548 0.697 0.913- 93 1.11
261 0.981 0.064 0.304- 94 1.10
262 0.888 0.085 0.156- 95 1.10
263 0.851 0.195 0.468- 96 1.10
264 0.720 0.106 0.384- 97 1.11
265 0.698 0.975 0.542- 98 1.11
266 0.928 0.340 0.847- 99 1.11
267 0.780 0.053 0.852- 100 1.10
268 0.793 0.537 0.762- 102 1.11
269 0.676 0.662 0.961- 103 1.11
270 0.884 0.885 0.343- 104 1.10
271 0.724 0.810 0.120- 105 1.10
272 0.974 0.791 0.767- 106 1.11
273 0.139 0.061 0.088- 70 1.11
274 0.062 0.213 0.938- 71 1.11
275 0.206 0.328 0.258- 72 1.11
276 0.230 0.153 0.501- 73 1.11
277 0.305 0.288 0.563- 74 1.11
278 0.966 0.498 0.120- 75 1.10
279 0.191 0.537 0.088- 76 1.11
280 0.187 0.476 0.474- 77 1.11
281 0.238 0.695 0.730- 79 1.10
282 0.418 0.544 0.741- 80 1.11
283 0.994 0.560 0.895- 81 1.11
284 0.146 0.713 0.109- 82 1.11
285 0.253 0.903 0.860- 83 1.11
286 0.209 0.869 0.610- 84 1.10
287 0.216 0.779 0.995- 85 1.11
288 0.669 0.322 0.302- 86 1.11
289 0.688 0.335 0.726- 87 1.11
290 0.519 0.181 0.970- 88 1.10
291 0.561 0.633 0.369- 89 1.11
292 0.309 0.407 0.486- 90 1.11
293 0.426 0.426 0.880- 91 1.11
294 0.352 0.747 0.599- 92 1.11
295 0.483 0.741 0.851- 93 1.12
296 0.882 0.038 0.311- 94 1.11
297 0.951 0.162 0.138- 95 1.10
298 0.882 0.144 0.550- 96 1.11
299 0.676 0.182 0.434- 97 1.11
300 0.706 0.028 0.628- 98 1.11
301 0.837 0.348 0.803- 99 1.11
302 0.771 0.962 0.895- 100 1.11
303 0.877 0.526 0.705- 102 1.10
304 0.631 0.722 0.031- 103 1.11
305 0.961 0.849 0.283- 104 1.10
306 0.800 0.866 0.085- 105 1.11
307 0.013 0.857 0.833- 106 1.11
308 0.379 0.245 0.420- 107 1.09
309 0.430 0.189 0.351- 107 1.10
310 0.437 0.292 0.349- 107 1.09
311 0.209 0.182 0.881- 108 1.10
312 0.145 0.118 0.829- 108 1.10
313 0.206 0.082 0.905- 108 1.10
314 0.195 0.411 0.950- 109 1.09
315 0.147 0.376 0.865- 109 1.10
316 0.208 0.313 0.921- 109 1.10
317 0.301 0.520 0.944- 110 1.10
318 0.287 0.622 0.954- 110 1.09
319 0.212 0.562 0.915- 110 1.11
320 0.023 0.945 0.373- 111 1.09
321 0.121 0.971 0.394- 111 1.10
322 0.099 0.892 0.330- 111 1.10
323 0.364 0.433 0.207- 112 1.09
324 0.413 0.393 0.288- 112 1.09
325 0.466 0.432 0.209- 112 1.10
326 0.407 0.565 0.941- 113 1.09
327 0.454 0.613 0.862- 113 1.10
328 0.504 0.594 0.949- 113 1.10
329 0.422 0.863 0.070- 114 1.13
330 0.393 0.962 0.058- 114 1.10
331 0.493 0.940 0.077- 114 1.10
332 0.944 0.928 0.448- 115 1.09
333 0.915 0.973 0.535- 115 1.10
334 0.847 0.962 0.457- 115 1.10
335 0.714 0.257 0.145- 116 1.10
336 0.795 0.323 0.139- 116 1.10
337 0.738 0.302 0.055- 116 1.10
338 0.990 0.917 0.979- 117 1.10
339 0.892 0.880 0.983- 117 1.09
340 0.918 0.963 0.038- 117 1.10
341 0.833 0.119 0.733- 118 1.10
342 0.785 0.180 0.802- 118 1.10
343 0.729 0.112 0.748- 118 1.10
344 0.055 0.440 0.271- 119 1.10
345 0.081 0.355 0.218- 119 1.10
346 0.988 0.398 0.203- 119 1.10
347 0.850 0.578 0.241- 120 1.10
348 0.896 0.488 0.264- 120 1.10
349 0.852 0.544 0.339- 120 1.10
350 0.662 0.838 0.598- 121 1.09
351 0.606 0.753 0.589- 121 1.11
352 0.609 0.802 0.679- 121 1.09
353 0.916 0.812 0.132- 122 1.10
354 0.936 0.718 0.171- 122 1.10
355 0.851 0.732 0.114- 122 1.10
356 0.782 0.841 0.741- 123 1.10
357 0.760 0.940 0.756- 123 1.10
358 0.688 0.876 0.720- 123 1.08
359 0.203 0.679 0.368- 124 1.10
360 0.306 0.676 0.357- 124 1.10
361 0.263 0.668 0.451- 124 1.10
362 0.535 0.470 0.549- 125 1.10
363 0.472 0.536 0.500- 125 1.10
364 0.437 0.480 0.580- 125 1.10
365 0.779 0.959 0.236- 126 1.10
366 0.830 0.993 0.153- 126 1.10
367 0.757 0.053 0.197- 126 1.10
368 0.798 0.230 0.362- 127 1.10
369 0.798 0.277 0.270- 127 1.10
370 0.752 0.185 0.280- 127 1.10
371 0.923 0.390 0.409- 201 0.99
372 0.642 0.369 0.475- 101 1.10
373 0.039 0.538 0.522- 78 1.10
374 0.940 0.692 0.648- 204 0.97
375 0.590 0.535 0.782- 173 0.97
376 0.533 0.375 0.957- 177 0.97
377 0.877 0.404 0.037- 197 0.98
378 0.622 0.450 0.900- 128 1.10
379 0.702 0.413 0.844- 128 1.10
380 0.635 0.347 0.887- 128 1.10
LATTYP: Found a base centered orthorhombic cell.
ALAT = 24.1931281882
B/A-ratio = 1.0050125313
C/A-ratio = 0.7088789786
Lattice vectors:
A1 = ( -17.1500000000, 0.0000000000, -0.0428750000)
A2 = ( 0.0428750000, 0.0000000000, 17.1500000000)
A3 = ( 0.0000000000, 17.1500000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5044.1693
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.042875000 0.058309402 0.000000000 -0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.042875000 0.000000000 17.150000000 -0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
position of ions in fractional coordinates (direct lattice)
0.039801470 0.086411720 0.995267530
0.263085910 0.085940970 0.384296470
0.984021480 0.275563110 0.039917460
0.311105700 0.240357650 0.294644050
0.099203260 0.105765740 0.525168280
0.281077350 0.104674760 0.784621700
0.095556300 0.272235800 0.618826770
0.269804260 0.269150480 0.699242920
0.017734770 0.459943440 0.991396880
0.253369740 0.415885500 0.358608840
0.067919990 0.596589120 0.130047290
0.245394410 0.553300480 0.219122760
0.086218540 0.375876250 0.462869980
0.288839670 0.398568920 0.841272910
0.296100850 0.581703590 0.808100870
0.080706400 0.772650410 0.003010690
0.261939330 0.803198170 0.411336480
0.098355930 0.926164260 0.128008300
0.241079980 0.931862570 0.271206080
0.086065670 0.850904500 0.465202210
0.258491780 0.759289130 0.862320300
0.093929570 0.943671740 0.625343740
0.271018320 0.924911250 0.721602760
0.402564130 0.122691520 0.915415190
0.582118490 0.093062250 0.381344890
0.411757120 0.305137030 0.171583090
0.568432590 0.236658920 0.249359230
0.423952210 0.084801150 0.491688890
0.575902940 0.119007800 0.852687270
0.438588510 0.252902600 0.582806000
0.571680550 0.255151810 0.725302770
0.421401360 0.408233440 0.019111060
0.582414650 0.428352460 0.329952680
0.407583750 0.576544720 0.117604920
0.568154320 0.593003100 0.226741570
0.446140860 0.399754550 0.460668380
0.445466170 0.651490130 0.660095490
0.598847750 0.662994110 0.750242830
0.419203020 0.710655570 0.968401670
0.597454140 0.772276400 0.384127500
0.414992860 0.931085020 0.194222030
0.582517260 0.931911440 0.273963400
0.435701260 0.795392430 0.502559030
0.596622650 0.803917130 0.861518000
0.429129990 0.941034850 0.618370670
0.558956010 0.962418370 0.759140790
0.719467940 0.067262850 0.974861830
0.931187430 0.076529000 0.439073900
0.820522610 0.189786950 0.086712430
0.897160300 0.174362830 0.271359190
0.753093030 0.104915550 0.522725950
0.901299910 0.008825940 0.908399090
0.759560420 0.225574930 0.666828990
0.927137000 0.292515450 0.715410720
0.773579000 0.467730420 0.989243450
0.991163240 0.321778850 0.325312840
0.707681300 0.615460560 0.089645660
0.979439760 0.600691860 0.301069210
0.891851380 0.476414190 0.839266960
0.720744320 0.707849120 0.647119920
0.870592910 0.657014060 0.754368060
0.736519340 0.791395550 0.981353330
0.935140430 0.762265830 0.396458720
0.697018350 0.948172400 0.117673160
0.837342240 0.782268070 0.251288880
0.768410090 0.772867680 0.495091560
0.913486730 0.774371520 0.890665480
0.795285310 0.919633390 0.622889660
0.943872390 0.930150530 0.742797500
0.079907250 0.033274440 0.090668300
0.052968440 0.199330280 0.000871430
0.235424120 0.316685600 0.313555300
0.188161520 0.125180670 0.459055590
0.339429790 0.292825850 0.617153090
0.994135470 0.531698960 0.073156870
0.162326940 0.537147190 0.145449820
0.165050930 0.441350850 0.423837940
0.999582510 0.489375050 0.535493590
0.232736590 0.673899930 0.790558700
0.376003070 0.590172990 0.725649610
0.988620690 0.496053850 0.890785200
0.084787680 0.701515940 0.090769630
0.281396100 0.863379430 0.816396640
0.183515730 0.894007030 0.663004400
0.177938720 0.757000600 0.947515410
0.611856480 0.335908610 0.275103240
0.672103720 0.289143700 0.684067490
0.499436260 0.170408830 0.909673410
0.592469130 0.668142290 0.324720930
0.339606770 0.424385100 0.431524990
0.379624470 0.393711980 0.911765580
0.402358940 0.714990620 0.575316420
0.514620340 0.751110410 0.906839580
0.924388060 0.083928130 0.327501420
0.892033210 0.148421860 0.159576920
0.855822980 0.135355750 0.491375040
0.679902700 0.117647720 0.432894620
0.741287570 0.007497000 0.578083980
0.898355890 0.369377480 0.797583780
0.791988430 0.021588320 0.906652080
0.686353150 0.407621840 0.448703310
0.856507480 0.548026060 0.761501710
0.687812390 0.695966240 0.015302210
0.909578620 0.832053280 0.318048980
0.737618450 0.854113360 0.074848100
0.956727780 0.838767250 0.806550240
0.397216660 0.242866650 0.358692480
0.203007120 0.123389780 0.856564000
0.200729600 0.372918800 0.899297620
0.275545150 0.571492700 0.916871020
0.081114810 0.922195110 0.383802530
0.414025050 0.398056690 0.225013910
0.446587680 0.611101180 0.925341780
0.432750000 0.924239310 0.090289930
0.908153310 0.975112850 0.470867330
0.762716870 0.276994340 0.108360210
0.927951920 0.933098660 0.981429450
0.778747890 0.151896360 0.744650760
0.032833260 0.384302790 0.247185450
0.886313620 0.547668810 0.284558070
0.644726770 0.785502200 0.628621490
0.888733720 0.759185000 0.157725710
0.749643360 0.890220220 0.717420660
0.258054230 0.697036430 0.393789950
0.475136080 0.478724310 0.528495900
0.773089700 0.992783220 0.181545410
0.802428260 0.220181690 0.298610880
0.665647400 0.402550650 0.895572340
0.272534520 0.153034190 0.315724690
0.337482880 0.249276210 0.201005870
0.021261910 0.099100070 0.469368160
0.106527100 0.030383880 0.584783440
0.278912660 0.175837190 0.720510670
0.089411380 0.183420620 0.582650210
0.290837610 0.327482690 0.773128740
0.174535840 0.280472090 0.673624370
0.952285780 0.081539150 0.951494500
0.981083970 0.365471620 0.005726620
0.252517880 0.482403570 0.285986980
0.328840590 0.565291830 0.173522430
0.056274020 0.312445380 0.396345860
0.109396120 0.331942440 0.544377820
0.279317450 0.483243690 0.792558960
0.005687870 0.428789560 0.478308010
0.250463610 0.854641170 0.327647760
0.096851110 0.860265450 0.055619300
0.238685230 0.007929390 0.329325110
0.328335760 0.936397770 0.224371580
0.175998060 0.927649120 0.197465330
0.180762620 0.821949160 0.463931310
0.014470560 0.785672640 0.448737100
0.066070110 0.885499920 0.552413760
0.267443730 0.018740680 0.744657410
0.346340720 0.916681280 0.659720620
0.992915250 0.767401380 0.953154940
0.564098660 0.168311130 0.320735550
0.489803340 0.250413840 0.194709630
0.504309040 0.078574920 0.436901090
0.346603860 0.072109030 0.433012380
0.422958130 0.017635830 0.560301710
0.594023900 0.167332920 0.771785060
0.421308850 0.169252640 0.535294790
0.535415440 0.314385710 0.785126210
0.510242350 0.239798750 0.645011180
0.366432070 0.104614260 0.827894520
0.401217030 0.331415650 0.078564320
0.574490010 0.506850010 0.272878260
0.410563730 0.491318740 0.068303840
0.636957410 0.602983360 0.157197240
0.483481470 0.589100400 0.180495100
0.505527900 0.406979940 0.383934720
0.459501090 0.317335410 0.511146250
0.591273270 0.585898330 0.806437910
0.633920020 0.736081830 0.800598420
0.661444810 0.638785630 0.680014800
0.514283660 0.692249320 0.714933890
0.516443980 0.403998170 0.003322760
0.401236870 0.652961170 0.063319570
0.599602450 0.852108900 0.324856840
0.594902650 0.011975950 0.325082110
0.623846640 0.934635810 0.185845430
0.484987100 0.928858490 0.254499940
0.515468960 0.779698350 0.442436130
0.351553730 0.817713360 0.451575810
0.571310590 0.880183350 0.807115570
0.456903690 0.870253580 0.558939440
0.545629080 0.030792720 0.825171920
0.491096970 0.954497930 0.690672950
0.338656720 0.737759620 0.911635140
0.679385550 0.011052390 0.044280420
0.771895710 0.133336990 0.028596540
0.968980520 0.237966650 0.284108340
0.737207970 0.177432170 0.585334180
0.012411380 0.298110990 0.664283350
0.847198880 0.275975610 0.661537530
0.652152280 0.105235030 0.917263760
0.833085320 0.434475330 0.057021460
0.726934690 0.539703900 0.031771120
0.958951350 0.680730770 0.351437740
0.024822330 0.615314720 0.216679470
0.910509420 0.357711820 0.363445490
0.654976830 0.454583690 0.387650790
0.891707800 0.693035220 0.842049430
0.949538200 0.673632240 0.700444530
0.797187040 0.702332970 0.708180350
0.824259930 0.487292760 0.909795900
0.712227340 0.398373990 0.965137980
0.850935010 0.754534570 0.446775910
0.685055000 0.777723320 0.437362500
0.756627420 0.699018230 0.556812250
0.789079030 0.851655940 0.549742040
0.926656900 0.996255230 0.813947680
0.028664170 0.946998960 0.697405450
0.884388390 0.933360190 0.664876530
0.828982170 0.788143630 0.941945700
0.674698600 0.827229100 0.915954220
0.987120380 0.280233440 0.126170940
0.095682210 0.056649430 0.936862170
0.229478120 0.626440460 0.261808070
0.012561640 0.466975260 0.594304020
0.102655150 0.445370800 0.993984100
0.939426610 0.511501490 0.534575510
0.407936600 0.047166830 0.959263760
0.346131680 0.172985950 0.959414700
0.625381110 0.199700870 0.194687480
0.487875770 0.589633700 0.617249280
0.411376170 0.779205110 0.024230200
0.629773240 0.983675970 0.715714150
0.897146130 0.240844620 0.027229800
0.940353520 0.221830520 0.764440400
0.035425140 0.556585420 0.350909540
0.778612040 0.627601860 0.137908950
0.709176220 0.446614870 0.494258140
0.734941330 0.371531690 0.426757790
0.768111180 0.833742570 0.240215040
0.032382900 0.905965590 0.180665060
0.805562800 0.709357060 0.286409600
0.053479990 0.059397670 0.143521010
0.109367920 0.212522540 0.029379440
0.190628510 0.289619350 0.350889570
0.163958940 0.175289240 0.426047190
0.350325150 0.356031170 0.624155300
0.947118930 0.570566210 0.052430040
0.141368580 0.476589290 0.152767230
0.131074160 0.483974220 0.389222890
0.170105690 0.662093890 0.800150040
0.339253150 0.560449000 0.681034290
0.035620670 0.477119080 0.850909370
0.050234560 0.734215980 0.134263650
0.344127230 0.867661030 0.831286570
0.158665630 0.843236550 0.694165920
0.181481020 0.692956380 0.956475340
0.627559020 0.355858400 0.215597460
0.660170010 0.320339950 0.628948990
0.493658030 0.227877080 0.880270380
0.653687250 0.648382520 0.331119310
0.342618250 0.488802930 0.438065680
0.398245020 0.332246650 0.903373450
0.375390480 0.668198960 0.539726650
0.548396380 0.696550980 0.913398410
0.980951820 0.063697710 0.304057880
0.887611110 0.084633160 0.155646740
0.850509060 0.195199080 0.468451740
0.720199930 0.106049830 0.383662720
0.698058070 0.975315350 0.542437840
0.928458990 0.340123640 0.846889610
0.779582010 0.052751210 0.851738190
0.792868240 0.537157050 0.761637160
0.675968660 0.662425960 0.961483190
0.884022330 0.885360810 0.342548230
0.723730560 0.809991300 0.119666750
0.973959160 0.790858020 0.766877430
0.138622230 0.060776580 0.088279610
0.061804270 0.212775910 0.938361470
0.205917070 0.328003220 0.257503660
0.229511600 0.152559410 0.500592530
0.305200810 0.288272770 0.562568870
0.966342630 0.497687210 0.120320240
0.191076480 0.537239980 0.087581840
0.187433840 0.475532640 0.473692530
0.238318430 0.694844840 0.730023760
0.418350480 0.543703720 0.740825360
0.994067840 0.560225730 0.895295160
0.145759190 0.712808210 0.109337100
0.253127780 0.902517600 0.859513260
0.209371490 0.868597670 0.609697050
0.215634690 0.779456020 0.995173470
0.668855660 0.321551210 0.301872310
0.687866850 0.335101600 0.726387530
0.519184970 0.180940760 0.969958900
0.561094210 0.632999130 0.368869210
0.308779090 0.406647670 0.485646590
0.425509180 0.425979890 0.879675810
0.351851850 0.747439480 0.599404010
0.483496230 0.740588760 0.850851550
0.882006260 0.038082990 0.311180750
0.951329970 0.161964890 0.138460950
0.882080310 0.143892760 0.549844180
0.676234590 0.182239660 0.433528220
0.706312610 0.028199480 0.628369600
0.837256800 0.348433870 0.803016630
0.770802070 0.961541100 0.895498470
0.876967960 0.525844150 0.704546470
0.630609890 0.721786620 0.031027480
0.960860870 0.848766780 0.283320950
0.800222420 0.865642680 0.085259300
0.012691830 0.857026280 0.833251840
0.378607060 0.244615320 0.419768490
0.430479780 0.188905630 0.350773940
0.437109410 0.291652010 0.348981870
0.208868240 0.182436780 0.880857010
0.145229030 0.118168160 0.829326390
0.206204740 0.081612390 0.904928210
0.195182020 0.410716710 0.950473430
0.146729240 0.375850500 0.864821700
0.207957150 0.312708350 0.920510010
0.301172440 0.519530830 0.943795940
0.287045480 0.621557580 0.954354550
0.211694720 0.561897200 0.914635670
0.022861250 0.945436680 0.372899200
0.120841660 0.971246780 0.393540880
0.099308570 0.891726890 0.330318150
0.363580850 0.432734830 0.207117210
0.413177650 0.392759090 0.288445170
0.465901170 0.431861940 0.208728750
0.406589420 0.564641820 0.941499560
0.453550170 0.612555480 0.861781380
0.503767120 0.594286690 0.949268770
0.422229790 0.862568790 0.070451320
0.392555680 0.962037480 0.057663910
0.493430550 0.939681790 0.077047480
0.943920960 0.927943100 0.447882530
0.914524460 0.973281320 0.534681870
0.846917090 0.961866920 0.457176570
0.714041060 0.257063080 0.145413710
0.795292040 0.322712920 0.138959570
0.737749160 0.301877120 0.054708850
0.989805450 0.917183890 0.979287870
0.892497340 0.880408640 0.982914900
0.918456820 0.962634590 0.037814030
0.832645700 0.119040730 0.733325660
0.784511360 0.180372180 0.801886380
0.729070330 0.111651620 0.747840240
0.054919160 0.439568350 0.270909010
0.081371880 0.354598900 0.217667830
0.988210930 0.397980880 0.203291170
0.850107180 0.577598140 0.240889150
0.896069240 0.487664160 0.264408040
0.852461570 0.544363910 0.338966010
0.662354120 0.838241420 0.597861450
0.606140970 0.753035790 0.588660270
0.609097850 0.802160640 0.678662650
0.915515500 0.811528270 0.132089410
0.935788150 0.717814210 0.171088140
0.851283170 0.731847320 0.113760240
0.782397350 0.840606970 0.741385160
0.759868980 0.940388460 0.756195540
0.688074680 0.876354820 0.720064410
0.202522790 0.679279020 0.367512390
0.305859140 0.676213780 0.356692340
0.262725590 0.668027360 0.450908840
0.535201120 0.470229840 0.549345010
0.472125160 0.536270980 0.500453450
0.437178720 0.479704990 0.580113760
0.778850240 0.958959620 0.235609300
0.830169120 0.992795270 0.152559910
0.757109920 0.052864620 0.197240420
0.798003230 0.230378400 0.361540240
0.798071510 0.277422040 0.270129590
0.752268050 0.184776230 0.280020080
0.922576220 0.389807940 0.409461380
0.642152000 0.369158050 0.475380540
0.039402510 0.538062880 0.522092930
0.940167900 0.691777250 0.647619240
0.590325920 0.534853330 0.781902290
0.532670840 0.375388000 0.957106530
0.876654400 0.403616330 0.037198030
0.622382760 0.449734110 0.900141700
0.702499940 0.413263490 0.843944480
0.635201790 0.346916520 0.886533850
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
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
----------------------------------------------------------------------------------------
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)
0.058309402 0.000000000 -0.000145774 1.000000000 0.000000000 -0.000000000
0.000000000 0.058309038 0.000000000 0.000000000 1.000000000 0.000000000
-0.000145774 0.000000000 0.058309402 -0.000000000 0.000000000 1.000000000
Length of vectors
0.058309585 0.058309038 0.058309585
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= 796
number of dos NEDOS = 301 number of ions NIONS = 380
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= 4128
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 = 69 59 88 164
NGX,Y,Z is equivalent to a cutoff of 8.14, 8.14, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.29, 16.29 a.u.
SYSTEM = MT from job 1251 (LKU-53)
POSCAR = MT from job 1251 (LKU-53)
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. 27.97 27.97 27.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.672E-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 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1204.0000 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. = 13.27 89.58
Fermi-wavevector in a.u.,A,eV,Ry = 1.015517 1.919048 14.031339 1.031274
Thomas-Fermi vector in A = 2.148807
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 194
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 : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.042875000 0.058309402 0.000000000 -0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.042875000 0.000000000 17.150000000 -0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
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)
0.03980147 0.08641172 0.99526753
0.26308591 0.08594097 0.38429647
0.98402148 0.27556311 0.03991746
0.31110570 0.24035765 0.29464405
0.09920326 0.10576574 0.52516828
0.28107735 0.10467476 0.78462170
0.09555630 0.27223580 0.61882677
0.26980426 0.26915048 0.69924292
0.01773477 0.45994344 0.99139688
0.25336974 0.41588550 0.35860884
0.06791999 0.59658912 0.13004729
0.24539441 0.55330048 0.21912276
0.08621854 0.37587625 0.46286998
0.28883967 0.39856892 0.84127291
0.29610085 0.58170359 0.80810087
0.08070640 0.77265041 0.00301069
0.26193933 0.80319817 0.41133648
0.09835593 0.92616426 0.12800830
0.24107998 0.93186257 0.27120608
0.08606567 0.85090450 0.46520221
0.25849178 0.75928913 0.86232030
0.09392957 0.94367174 0.62534374
0.27101832 0.92491125 0.72160276
0.40256413 0.12269152 0.91541519
0.58211849 0.09306225 0.38134489
0.41175712 0.30513703 0.17158309
0.56843259 0.23665892 0.24935923
0.42395221 0.08480115 0.49168889
0.57590294 0.11900780 0.85268727
0.43858851 0.25290260 0.58280600
0.57168055 0.25515181 0.72530277
0.42140136 0.40823344 0.01911106
0.58241465 0.42835246 0.32995268
0.40758375 0.57654472 0.11760492
0.56815432 0.59300310 0.22674157
0.44614086 0.39975455 0.46066838
0.44546617 0.65149013 0.66009549
0.59884775 0.66299411 0.75024283
0.41920302 0.71065557 0.96840167
0.59745414 0.77227640 0.38412750
0.41499286 0.93108502 0.19422203
0.58251726 0.93191144 0.27396340
0.43570126 0.79539243 0.50255903
0.59662265 0.80391713 0.86151800
0.42912999 0.94103485 0.61837067
0.55895601 0.96241837 0.75914079
0.71946794 0.06726285 0.97486183
0.93118743 0.07652900 0.43907390
0.82052261 0.18978695 0.08671243
0.89716030 0.17436283 0.27135919
0.75309303 0.10491555 0.52272595
0.90129991 0.00882594 0.90839909
0.75956042 0.22557493 0.66682899
0.92713700 0.29251545 0.71541072
0.77357900 0.46773042 0.98924345
0.99116324 0.32177885 0.32531284
0.70768130 0.61546056 0.08964566
0.97943976 0.60069186 0.30106921
0.89185138 0.47641419 0.83926696
0.72074432 0.70784912 0.64711992
0.87059291 0.65701406 0.75436806
0.73651934 0.79139555 0.98135333
0.93514043 0.76226583 0.39645872
0.69701835 0.94817240 0.11767316
0.83734224 0.78226807 0.25128888
0.76841009 0.77286768 0.49509156
0.91348673 0.77437152 0.89066548
0.79528531 0.91963339 0.62288966
0.94387239 0.93015053 0.74279750
0.07990725 0.03327444 0.09066830
0.05296844 0.19933028 0.00087143
0.23542412 0.31668560 0.31355530
0.18816152 0.12518067 0.45905559
0.33942979 0.29282585 0.61715309
0.99413547 0.53169896 0.07315687
0.16232694 0.53714719 0.14544982
0.16505093 0.44135085 0.42383794
0.99958251 0.48937505 0.53549359
0.23273659 0.67389993 0.79055870
0.37600307 0.59017299 0.72564961
0.98862069 0.49605385 0.89078520
0.08478768 0.70151594 0.09076963
0.28139610 0.86337943 0.81639664
0.18351573 0.89400703 0.66300440
0.17793872 0.75700060 0.94751541
0.61185648 0.33590861 0.27510324
0.67210372 0.28914370 0.68406749
0.49943626 0.17040883 0.90967341
0.59246913 0.66814229 0.32472093
0.33960677 0.42438510 0.43152499
0.37962447 0.39371198 0.91176558
0.40235894 0.71499062 0.57531642
0.51462034 0.75111041 0.90683958
0.92438806 0.08392813 0.32750142
0.89203321 0.14842186 0.15957692
0.85582298 0.13535575 0.49137504
0.67990270 0.11764772 0.43289462
0.74128757 0.00749700 0.57808398
0.89835589 0.36937748 0.79758378
0.79198843 0.02158832 0.90665208
0.68635315 0.40762184 0.44870331
0.85650748 0.54802606 0.76150171
0.68781239 0.69596624 0.01530221
0.90957862 0.83205328 0.31804898
0.73761845 0.85411336 0.07484810
0.95672778 0.83876725 0.80655024
0.39721666 0.24286665 0.35869248
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position of ions in cartesian coordinates (Angst):
0.72526731 1.48196100 17.07054463
4.52840007 1.47388764 6.60196427
16.87767984 4.72590734 0.72677436
5.34809562 4.12213370 5.06648411
1.72385250 1.81388244 9.01088934
4.85411721 1.79517213 13.46831335
1.66532274 4.66884397 10.61697608
4.65712310 4.61593073 12.00358394
0.34665745 7.88803000 17.00321687
4.36066640 7.13243633 6.16100483
1.17040361 10.23150341 2.23322309
4.21790902 9.48910323 3.76847662
1.49849351 6.44627769 7.94191678
4.98966992 6.83545698 14.44021441
5.11277690 9.97621657 13.87162524
1.38424384 13.25095453 0.05509362
4.50989556 13.77484862 7.06565128
1.69229256 15.88371706 2.19955936
4.14614962 15.98144308 4.66152058
1.49597179 14.59301217 7.98190797
4.47010601 13.02180858 14.79987598
1.63770374 16.18397034 10.72867237
4.67890291 15.86222794 12.38710724
6.94322326 2.10415957 15.71663045
9.99968227 1.59601759 6.56502319
7.06899123 5.23310006 2.96030408
9.75931020 4.05870048 4.30088234
7.29186156 1.45433972 8.45064141
9.91329439 2.04098377 14.64827852
7.54678075 4.33727959 10.01392738
9.83541879 4.37585354 12.46345331
7.22785271 7.00120350 0.34582226
10.00255797 7.34624469 5.68365949
6.99510362 9.88774195 2.03439953
9.75356813 10.17000316 3.91297754
7.67106691 6.85579053 7.91959101
7.66804641 11.17305573 11.33973702
10.30240557 11.37034899 12.89234013
7.23085201 12.18774303 16.62606197
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12.38067237 1.15355788 16.74972757
15.98868972 1.31247235 7.57004205
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13.05505150 3.86861005 11.46868333
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13.30929366 8.02157670 16.99869237
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13.19946009 13.25468071 8.52376584
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1.37429674 0.57065665 1.55838737
0.90844611 3.41851430 0.01721605
4.05096734 5.43115804 5.38756720
3.24665208 2.14684849 7.88087079
5.84768134 5.02196333 10.59872855
17.05255991 9.11863716 1.29726388
2.79014318 9.21207431 2.50142418
2.84879550 7.56916708 7.27589723
17.16579933 8.39278211 9.22657217
4.02532772 11.55738380 13.56806029
6.47956488 10.12146678 12.46101194
16.99303725 8.50732353 15.31935329
1.45800046 12.03099837 1.56033443
4.86094612 14.80695722 14.01326723
3.17572108 15.33222056 11.37839370
3.09227377 12.98256029 16.25751840
10.50513368 5.76083266 4.74425391
11.55590819 4.95881445 11.76057390
8.60433411 2.92251143 15.62231231
10.17476799 11.45864027 5.59436606
5.84275774 7.27820447 7.41521422
6.54965161 6.75216046 15.65305610
6.92512251 12.26208913 9.88392774
8.86461958 12.88154353 15.57436314
15.86729685 1.43936743 5.65628249
15.30521141 2.54543490 2.77499010
14.69843181 2.32135111 8.46377535
11.67889166 2.01765840 7.45329356
12.73786718 0.12857355 9.94592296
15.44099992 6.33482378 13.71707884
13.62147428 0.37023969 15.58303968
11.79019468 6.99071456 7.72468916
14.72175267 9.39864693 13.09647708
11.79663857 11.93582102 0.29192286
15.61290968 14.26971375 5.49353819
12.65336553 14.64804412 1.31527031
16.44246227 14.38485834 13.87335632
6.82764466 4.16516305 6.16860670
3.51829729 2.11613473 14.69877653
3.48107003 6.39555742 15.43156046
4.76491017 9.80109981 15.73615199
1.40757452 15.81564614 6.58569119
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7.69865274 10.48038524 15.88875897
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15.59501770 16.72318538 8.11431178
13.08524026 4.75045293 1.89107909
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3.02217130 4.81009634 11.56014117
16.37249645 1.39839642 16.35895993
16.82583561 6.26783828 0.14027551
4.34294333 8.27322123 4.91550341
5.64705589 9.69475488 2.99000871
0.98209277 5.35843827 6.79974425
1.89948366 5.69281285 9.34076997
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0.11805443 7.35374095 8.20322624
4.30949881 14.65709607 5.62989771
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3.02683306 15.90918241 3.39407633
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17.06936306 13.16093367 16.38917846
9.68804356 2.88653588 5.52480041
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8.66763217 1.34755988 7.51447594
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10.22060017 2.86975958 13.26158255
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6.31980598 1.79413456 14.21410179
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7.04409650 8.42611639 1.18901378
10.93055941 10.34116462 2.72324221
8.29944594 10.10307186 3.11622023
8.68626469 6.97970597 6.60615496
7.90235909 5.44230228 8.78585930
10.17491261 10.04815636 13.85576100
10.90605400 12.62380338 13.75744222
11.37293413 10.95517355 11.69061327
8.85061756 11.87207584 12.28316613
8.85715672 6.92856862 0.07912787
6.88392715 11.19828407 1.10313366
10.29711025 14.61366763 5.59700276
10.21651834 0.20538754 5.60066464
10.70693800 16.02900414 3.21399655
8.32844045 15.92992310 4.38546779
8.85926211 13.37182670 7.60988036
6.04850778 14.02378412 7.75959801
9.83258170 15.09514445 13.86652697
7.85986281 14.92484890 9.60540114
9.39291797 0.52809515 14.17509227
8.45192564 16.36963950 11.86609688
5.84704910 12.65257748 15.64906256
11.65336071 0.18954849 0.78853786
13.23923750 2.28672938 0.52352569
16.63019706 4.08112805 4.91400307
12.66821289 3.04296172 10.07008898
0.24133632 5.11260348 11.39299159
14.55782421 4.73298171 11.38169229
11.22373929 1.80478076 15.75903451
14.28985803 7.45125191 1.01363657
12.46829212 9.25592188 0.57604203
16.46108355 11.67453271 6.06827228
0.43499309 10.55264745 3.71711717
15.63081928 6.13475771 6.27212824
11.24947316 7.79611028 6.67629318
15.32889164 11.88555402 14.47937970
16.31461169 11.55279292 12.05333514
13.70212097 12.04501044 12.17947240
14.17506530 8.35707083 15.63833983
12.25607917 6.83211393 16.58265310
14.61269094 12.94026788 7.69869070
11.76744517 13.33795494 7.53013861
13.00003358 11.98816264 9.58177049
13.55627555 14.60589937 9.46190775
15.92706384 17.08577719 13.99893313
0.52149177 16.24103216 11.96173244
15.19576747 16.00712726 11.44055064
14.25743014 13.51666325 16.18991137
11.61035253 14.18697906 15.73754258
16.93452410 4.80600350 2.20615441
1.68111787 0.97153772 16.07128859
3.94677478 10.74345389 4.49984727
0.24091291 8.00862571 10.19285252
1.80315289 7.63810922 17.05122865
16.13408629 8.77225055 9.20824791
7.03724112 0.80891113 16.46886377
5.97729322 2.96670904 16.46880250
10.73363326 3.42486992 3.36570350
8.39353402 10.11221796 10.60674283
7.05614019 13.36336764 0.43318568
10.83129731 16.87004289 12.30149920
15.38722361 4.13048523 0.50545621
16.15983825 3.80439342 13.15047052
0.62258640 9.54543995 6.01961746
13.35910933 10.76337190 2.39852148
12.18356349 7.65944502 8.50693303
12.62254105 6.37176848 7.35040671
13.18340596 14.29868508 4.15262070
0.56311275 15.53730987 3.09979420
13.82768183 12.16547358 4.94646315
0.92333529 1.01867004 2.46367828
1.87691947 3.64476156 0.50854655
3.28432334 4.96697185 6.02592932
2.83016259 3.00621047 7.31373905
6.03483698 6.10593457 10.71928359
16.24533759 9.78521050 0.93978291
2.43102104 8.17350632 2.62601917
2.26460978 8.30015787 6.68079237
2.95161902 11.35491021 13.72986647
5.84739087 9.61170035 11.69428355
0.64737723 8.18259222 14.59462293
0.86727926 12.59180406 2.30477540
5.93742341 14.88038666 14.27131913
2.75087792 14.46150683 11.91174832
3.15340837 11.88420192 16.41133308
10.77188093 6.10297156 3.72440303
11.34888186 5.49383014 10.81477997
8.50397681 3.90809192 15.11780261
11.22493308 11.11976022 5.70672301
5.89468505 8.38297025 7.52751617
6.86863423 5.69803005 15.50992942
6.46108751 11.45961216 9.27240691
9.44415987 11.94584931 15.68829523
16.83636019 1.09241573 5.25665095
15.22920389 1.45145869 2.70739792
14.60631525 3.34766422 8.07041292
12.36787834 1.81875458 6.61069422
11.99495292 16.72665825 9.33273820
15.95938207 5.83312043 14.56396449
13.40634975 0.90468325 14.64073454
13.63034551 9.21224341 13.09607152
11.63408611 11.36060521 16.51841886
15.17566971 15.18393789 5.91260460
12.41710982 13.89135080 2.08331471
16.73627946 13.56321504 13.19370642
2.38115623 1.04231835 1.51993874
1.10017548 3.64910686 16.09554907
3.54251822 5.62525522 4.42501646
3.95758684 2.61639388 8.59500220
5.25831403 4.94387801 9.66114161
16.57793483 8.53533565 2.10492406
3.28071670 9.21366566 1.51022096
3.23479992 8.15538478 8.13186312
4.11846084 11.91658901 12.53012539
7.20647362 9.32451880 12.72309170
17.08664924 9.60787127 15.39693265
2.50445794 12.22466080 1.88138069
4.37799306 15.47817684 14.75150526
3.61686181 14.89645004 10.46528121
3.74080300 13.36767074 17.07647035
11.48381734 5.51460325 5.20578730
11.82806034 5.74699244 12.48703843
8.94560922 3.10313403 16.65705519
9.63858097 10.85593508 6.35016387
5.31638349 6.97400754 8.34207792
7.33519854 7.30555511 15.10468385
6.05995867 12.81858708 10.29486442
8.32844060 12.70109723 14.61283398
15.13974923 0.65312328 5.37456588
16.32124550 2.77769786 2.41539356
15.15125189 2.46776083 9.46764688
11.61601074 3.12541017 7.46400253
12.14020261 0.48362108 10.80682179
14.39338346 5.97564087 13.80763259
13.25765000 16.49042986 15.39084690
15.07020794 9.01822717 12.12057196
10.81628992 12.37864053 0.55915868
16.49091131 14.55635028 4.90015120
13.72747000 14.84577196 1.49650653
0.25339056 14.69800070 14.29081322
6.51110865 4.19515274 7.21526238
7.39776766 3.23973155 6.03422989
7.51138898 5.00183197 6.00378014
3.61985706 3.12879078 15.11565295
2.52623523 2.02658394 14.22917428
3.57521009 1.39965249 15.52835983
3.38812319 7.04379158 16.30898775
2.55348570 6.44583607 14.83798317
3.60593199 5.36294820 15.79566283
5.20557260 8.90995373 16.19901314
4.96374793 10.65971250 16.37948761
3.66977945 9.63653698 15.69507815
0.40805849 16.21423906 6.39620146
2.08930753 16.65688228 6.75440718
1.71730437 15.29311616 5.66921413
6.24429173 7.42140233 3.56764868
7.09836378 6.73581839 4.96454966
7.99915431 7.40643227 3.59967358
7.01337535 9.68360721 16.16414998
7.81533429 10.50532648 14.79899663
8.68030601 10.19201673 16.30155842
7.24426150 14.79305475 1.22634324
6.73480225 16.49894278 1.00576688
8.46563734 16.11554270 1.34252012
16.20744743 15.91422417 7.72165600
15.70701897 16.69177464 9.20900431
14.54422954 16.49601768 7.87688975
12.25203879 4.40863182 2.52445964
13.64521638 5.53452658 2.41725477
12.65474374 5.17719261 0.96988777
17.01715043 15.72970371 16.83722488
15.34847186 15.09900818 16.89525636
15.75315574 16.50918322 0.68788945
14.31131509 2.04154852 12.61223475
13.48875070 3.09338289 13.78598734
12.53561981 1.91482528 12.85671901
0.95347882 7.53859720 4.64844418
1.40486025 6.08137113 3.73649210
16.95653356 6.82537209 3.52881311
14.58966626 9.90580810 4.16769727
15.37892396 8.36344034 4.57301685
14.63424909 9.33584106 5.84981636
11.38500647 14.37584035 10.28172230
10.42055644 12.91456380 10.12151192
10.47512579 13.75705498 11.66517952
15.70675416 13.91770983 2.30458611
16.05610218 12.31051370 2.97428352
14.60438384 12.55118154 1.98748688
13.44990144 14.41640954 12.74830078
13.06417489 16.12766209 13.00133289
11.83135352 15.02948516 12.37860583
3.48902294 11.64963519 6.31152065
5.26077744 11.59706633 6.13038734
4.52507659 11.45666922 7.74435097
9.20225238 8.06444176 9.44421367
8.11840344 9.19704731 8.60301903
7.52248743 8.22694058 9.96769502
13.36738336 16.44615748 4.07409270
14.24394141 17.02643888 2.65199596
12.99289181 0.90662823 3.41513429
13.70125643 3.95098956 6.23462950
13.69850820 4.75778799 4.66693978
12.91340292 3.16891234 4.83459786
15.83973783 6.68520617 7.06181812
11.03328874 6.33106056 8.18030853
0.69813778 9.22777839 8.95558313
16.15164616 11.86397984 11.14697966
10.15761359 9.17273461 13.43493450
9.17634085 6.43790420 16.43721525
15.03621783 6.92202006 0.67553277
10.71245791 7.71293999 15.46411482
12.08405809 7.08746885 14.50376752
10.93172084 5.94961832 15.23128980
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 45854
maximum and minimum number of plane-waves per node : 45854 45854
maximum number of plane-waves: 45854
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 623776. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 290543. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 583. kBytes
wavefun : 150061. 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 1204.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 986 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.103
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 : 1664
total energy-change (2. order) : 0.8453177E+04 (-0.5460409E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -32372.75083569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.19642973
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = -0.03315796
eigenvalues EBANDS = -1531.02481985
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8453.17728535 eV
energy without entropy = 8453.21044331 energy(sigma->0) = 8453.18833800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) :-0.9955602E+04 (-0.9596611E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -32372.75083569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.19642973
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.04950231
eigenvalues EBANDS = -11486.70995123
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1502.42518575 eV
energy without entropy = -1502.47468806 energy(sigma->0) = -1502.44168652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1039572E+04 (-0.1033206E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -32372.75083569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.19642973
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01163188
eigenvalues EBANDS = -12526.24428179
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2541.99738675 eV
energy without entropy = -2542.00901862 energy(sigma->0) = -2542.00126404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2900300E+02 (-0.2889082E+02)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -32372.75083569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.19642973
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164138
eigenvalues EBANDS = -12555.24728674
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2571.00038220 eV
energy without entropy = -2571.01202358 energy(sigma->0) = -2571.00426266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8980353E+00 (-0.8968763E+00)
number of electron 1204.0000449 magnetization
augmentation part 70.5067831 magnetization
Broyden mixing:
rms(total) = 0.10817E+02 rms(broyden)= 0.10811E+02
rms(prec ) = 0.11941E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -32372.75083569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.19642973
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164109
eigenvalues EBANDS = -12556.14532170
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2571.89841745 eV
energy without entropy = -2571.91005854 energy(sigma->0) = -2571.90229781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2748551E+03 (-0.9731226E+02)
number of electron 1204.0000388 magnetization
augmentation part 55.1203748 magnetization
Broyden mixing:
rms(total) = 0.50892E+01 rms(broyden)= 0.50864E+01
rms(prec ) = 0.53003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1121
1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -34829.40606579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3136.27372119
PAW double counting = 73976.73312079 -72991.13122840
entropy T*S EENTRO = 0.02464163
eigenvalues EBANDS = -9951.72467992
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2297.04334940 eV
energy without entropy = -2297.06799103 energy(sigma->0) = -2297.05156327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1304733E+02 (-0.5444570E+01)
number of electron 1204.0000385 magnetization
augmentation part 53.8483774 magnetization
Broyden mixing:
rms(total) = 0.23543E+01 rms(broyden)= 0.23539E+01
rms(prec ) = 0.24881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
1.2543 1.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35303.99642261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3171.51263585
PAW double counting = 104741.40580244 -103755.77370332
entropy T*S EENTRO = 0.02377136
eigenvalues EBANDS = -9499.35524290
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2283.99601807 eV
energy without entropy = -2284.01978943 energy(sigma->0) = -2284.00394186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3931104E+01 (-0.9255304E+00)
number of electron 1204.0000388 magnetization
augmentation part 54.3296527 magnetization
Broyden mixing:
rms(total) = 0.94931E+00 rms(broyden)= 0.94920E+00
rms(prec ) = 0.10281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2526 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35561.67343776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3191.38142923
PAW double counting = 119881.38000741 -118895.84939388
entropy T*S EENTRO = 0.03579476
eigenvalues EBANDS = -9257.52645499
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.06491413 eV
energy without entropy = -2280.10070889 energy(sigma->0) = -2280.07684572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9104298E+00 (-0.2091683E+00)
number of electron 1204.0000385 magnetization
augmentation part 53.9679385 magnetization
Broyden mixing:
rms(total) = 0.21014E+00 rms(broyden)= 0.21001E+00
rms(prec ) = 0.25366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
2.3073 1.3499 0.9743 0.9743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35832.63892193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3210.49531579
PAW double counting = 129865.38531981 -128881.16065184
entropy T*S EENTRO = 0.03708782
eigenvalues EBANDS = -9003.45977507
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.15448433 eV
energy without entropy = -2279.19157215 energy(sigma->0) = -2279.16684693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3624005E-01 (-0.3744039E-01)
number of electron 1204.0000386 magnetization
augmentation part 54.0302465 magnetization
Broyden mixing:
rms(total) = 0.16060E+00 rms(broyden)= 0.16049E+00
rms(prec ) = 0.19861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
2.2789 1.4808 0.9835 0.9835 0.6711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35865.30660844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3212.02909680
PAW double counting = 130007.89391275 -129023.38652670
entropy T*S EENTRO = 0.03605069
eigenvalues EBANDS = -8972.64379058
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.19072438 eV
energy without entropy = -2279.22677507 energy(sigma->0) = -2279.20274128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3127663E-02 (-0.3888995E-01)
number of electron 1204.0000385 magnetization
augmentation part 54.0324585 magnetization
Broyden mixing:
rms(total) = 0.10342E+00 rms(broyden)= 0.10336E+00
rms(prec ) = 0.13125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
2.1880 2.0246 1.0379 1.0379 0.9169 0.5796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35880.48792106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3212.60216874
PAW double counting = 129751.29129542 -128766.70332522
entropy T*S EENTRO = 0.02516285
eigenvalues EBANDS = -8958.10837389
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.19385204 eV
energy without entropy = -2279.21901490 energy(sigma->0) = -2279.20223966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.9317469E-02 (-0.5416364E-02)
number of electron 1204.0000385 magnetization
augmentation part 54.0340243 magnetization
Broyden mixing:
rms(total) = 0.42762E-01 rms(broyden)= 0.42741E-01
rms(prec ) = 0.67299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
2.4387 2.4387 1.0607 1.0607 0.8945 0.8945 0.6341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35907.46040833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3213.69927635
PAW double counting = 129479.35170572 -128494.63979224
entropy T*S EENTRO = 0.02416448
eigenvalues EBANDS = -8932.34662166
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.18453457 eV
energy without entropy = -2279.20869906 energy(sigma->0) = -2279.19258940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1219401E-01 (-0.2353924E-02)
number of electron 1204.0000385 magnetization
augmentation part 54.0237913 magnetization
Broyden mixing:
rms(total) = 0.26623E-01 rms(broyden)= 0.26608E-01
rms(prec ) = 0.41704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
2.7397 2.4445 1.1551 1.1551 1.0341 1.0341 0.9167 0.5824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35925.48517192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.40156902
PAW double counting = 129327.67967092 -128342.90618826
entropy T*S EENTRO = 0.02374835
eigenvalues EBANDS = -8915.07310978
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.17234056 eV
energy without entropy = -2279.19608891 energy(sigma->0) = -2279.18025668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.6370353E-02 (-0.2413293E-02)
number of electron 1204.0000385 magnetization
augmentation part 54.0212022 magnetization
Broyden mixing:
rms(total) = 0.18221E-01 rms(broyden)= 0.18200E-01
rms(prec ) = 0.25264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
2.7883 2.4450 1.1213 1.1213 1.0946 1.0946 0.9868 0.8963 0.6058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35933.58946014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.61869270
PAW double counting = 129270.07414586 -128285.24876432
entropy T*S EENTRO = 0.02367743
eigenvalues EBANDS = -8907.23140285
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.16597021 eV
energy without entropy = -2279.18964763 energy(sigma->0) = -2279.17386268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9709595E-03 (-0.1134723E-02)
number of electron 1204.0000385 magnetization
augmentation part 54.0206743 magnetization
Broyden mixing:
rms(total) = 0.15881E-01 rms(broyden)= 0.15873E-01
rms(prec ) = 0.20668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
2.8459 2.4287 1.3928 1.1283 1.1283 1.1713 0.9763 0.9763 0.6326 0.6326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35935.45378270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.63948795
PAW double counting = 129280.17353685 -128295.33719304
entropy T*S EENTRO = 0.02380587
eigenvalues EBANDS = -8905.39799528
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.16499925 eV
energy without entropy = -2279.18880512 energy(sigma->0) = -2279.17293454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1352133E-02 (-0.1652903E-03)
number of electron 1204.0000385 magnetization
augmentation part 54.0205495 magnetization
Broyden mixing:
rms(total) = 0.80225E-02 rms(broyden)= 0.80187E-02
rms(prec ) = 0.11997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
3.6661 2.5841 2.2710 1.1587 1.1587 0.9768 0.9768 0.9478 0.9478 0.8855
0.5992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35937.15728483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.66069621
PAW double counting = 129305.20734588 -128320.36137304
entropy T*S EENTRO = 0.02392521
eigenvalues EBANDS = -8903.72409765
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.16364711 eV
energy without entropy = -2279.18757232 energy(sigma->0) = -2279.17162218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9576941E-03 (-0.7710851E-04)
number of electron 1204.0000385 magnetization
augmentation part 54.0200915 magnetization
Broyden mixing:
rms(total) = 0.45421E-02 rms(broyden)= 0.45373E-02
rms(prec ) = 0.62151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
4.0453 2.5333 2.3358 1.1044 1.1044 1.0809 1.0809 1.1139 1.1139 0.6027
0.9781 0.7921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35939.04014646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.65926240
PAW double counting = 129327.11108917 -128342.25506934
entropy T*S EENTRO = 0.02396402
eigenvalues EBANDS = -8901.84893032
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.16268942 eV
energy without entropy = -2279.18665344 energy(sigma->0) = -2279.17067743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7650180E-04 (-0.1252724E-03)
number of electron 1204.0000385 magnetization
augmentation part 54.0190946 magnetization
Broyden mixing:
rms(total) = 0.29186E-02 rms(broyden)= 0.29140E-02
rms(prec ) = 0.35189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
4.2924 2.5825 2.3542 1.0670 1.0670 1.1790 1.1790 1.0980 1.0980 0.9883
0.7314 0.6197 0.5766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35939.61547848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.65880923
PAW double counting = 129329.25121900 -128344.39746681
entropy T*S EENTRO = 0.02389573
eigenvalues EBANDS = -8901.27073269
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.16261292 eV
energy without entropy = -2279.18650865 energy(sigma->0) = -2279.17057816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1404333E-04 (-0.3879749E-04)
number of electron 1204.0000385 magnetization
augmentation part 54.0192861 magnetization
Broyden mixing:
rms(total) = 0.38315E-02 rms(broyden)= 0.38299E-02
rms(prec ) = 0.42300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
4.4882 2.6135 2.4448 1.4529 0.9242 0.9242 1.1424 1.1424 1.0003 1.0003
1.0157 1.0157 0.6032 0.7418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35939.51212255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.64478673
PAW double counting = 129331.09020004 -128346.23802347
entropy T*S EENTRO = 0.02389241
eigenvalues EBANDS = -8901.35850123
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.16262696 eV
energy without entropy = -2279.18651937 energy(sigma->0) = -2279.17059110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2853130E-04 (-0.6336497E-05)
number of electron 1204.0000385 magnetization
augmentation part 54.0192528 magnetization
Broyden mixing:
rms(total) = 0.14441E-02 rms(broyden)= 0.14434E-02
rms(prec ) = 0.17019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
5.2634 2.8171 2.5518 1.9696 1.0426 1.0426 1.2377 1.2377 1.0085 1.0085
0.6027 1.0300 0.8725 0.8725 0.7335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35939.54745528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.63830702
PAW double counting = 129336.73983563 -128351.88924486
entropy T*S EENTRO = 0.02389880
eigenvalues EBANDS = -8901.31508084
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.16259843 eV
energy without entropy = -2279.18649723 energy(sigma->0) = -2279.17056470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.6930379E-05 (-0.1799370E-05)
number of electron 1204.0000385 magnetization
augmentation part 54.0192528 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18525.14944522
-Hartree energ DENC = -35939.46521004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.62947161
PAW double counting = 129337.71800072 -128352.86853280
entropy T*S EENTRO = 0.02388840
eigenvalues EBANDS = -8901.38735050
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.16259150 eV
energy without entropy = -2279.18647990 energy(sigma->0) = -2279.17055430
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.5088 2 -89.9789 3 -90.3019 4 -88.6772 5 -89.6461
6 -88.9037 7 -90.0218 8 -89.2651 9 -89.2507 10 -88.8452
11 -89.0627 12 -88.8723 13 -89.4143 14 -88.7310 15 -88.5769
16 -89.8746 17 -89.9081 18 -90.1463 19 -91.0100 20 -89.5999
21 -88.6472 22 -89.4892 23 -89.0105 24 -88.1958 25 -90.1266
26 -89.0536 27 -89.3012 28 -90.0641 29 -89.1081 30 -89.1748
31 -87.6811 32 -89.1402 33 -89.3375 34 -89.1686 35 -90.0110
36 -88.8507 37 -88.5556 38 -89.2884 39 -87.9660 40 -90.6559
41 -91.3738 42 -90.9565 43 -90.1152 44 -89.0003 45 -89.8686
46 -89.1976 47 -90.1096 48 -88.5496 49 -90.4979 50 -89.1477
51 -88.8874 52 -89.3214 53 -88.5596 54 -89.3701 55 -89.4663
56 -89.2753 57 -89.2398 58 -88.9780 59 -89.0440 60 -89.4016
61 -89.4652 62 -89.4793 63 -89.7201 64 -89.7847 65 -88.0715
66 -90.4227 67 -90.2049 68 -89.3040 69 -89.8298 70 -54.0412
71 -54.2622 72 -52.8448 73 -53.4239 74 -52.8593 75 -53.3208
76 -53.0858 77 -53.0792 78 -54.7515 79 -52.7242 80 -52.9701
81 -53.3654 82 -53.2340 83 -52.8987 84 -52.8454 85 -53.0891
86 -53.2030 87 -52.2567 88 -52.4841 89 -53.6595 90 -53.0901
91 -52.8053 92 -53.3846 93 -51.8833 94 -53.3787 95 -54.2025
96 -52.8630 97 -53.4194 98 -53.1052 99 -53.3701 100 -53.2707
101 -54.3887 102 -53.1387 103 -53.0900 104 -53.1400 105 -53.3716
106 -53.3457 107 -52.5695 108 -52.8810 109 -52.7261 110 -52.5334
111 -53.1261 112 -52.4161 113 -51.5848 114 -54.5278 115 -52.8303
116 -53.7387 117 -53.1777 118 -52.6502 119 -53.3545 120 -52.8743
121 -52.7827 122 -53.1603 123 -52.6526 124 -53.1144 125 -52.6325
126 -53.5970 127 -53.3867 128 -54.0742 129 -75.3099 130 -75.0539
131 -75.2856 132 -75.4309 133 -75.0693 134 -75.3803 135 -74.9118
136 -75.2214 137 -75.6902 138 -76.5106 139 -75.1783 140 -74.9582
141 -75.5517 142 -75.5595 143 -74.6179 144 -75.6815 145 -75.9570
146 -75.6502 147 -75.9663 148 -77.2966 149 -76.0599 150 -75.5466
151 -75.5121 152 -75.3324 153 -75.1267 154 -75.2279 155 -75.5283
156 -75.5338 157 -75.2674 158 -75.6473 159 -75.5518 160 -75.4299
161 -74.3837 162 -75.1605 163 -71.5381 164 -74.4091 165 -74.9742
166 -74.9872 167 -75.3317 168 -74.8397 169 -75.4236 170 -74.9977
171 -75.2675 172 -74.8940 173 -75.2539 174 -74.9300 175 -75.1651
176 -75.1117 177 -74.6789 178 -73.5308 179 -76.0589 180 -76.0007
181 -76.1200 182 -77.2373 183 -75.6579 184 -75.5126 185 -75.1842
186 -75.4001 187 -75.0865 188 -75.3581 189 -74.1480 190 -75.8371
191 -76.4792 192 -75.7108 193 -74.8870 194 -75.5194 195 -75.0197
196 -75.3765 197 -75.4651 198 -75.4280 199 -75.5060 200 -75.3812
201 -75.2845 202 -75.1071 203 -75.4636 204 -75.4189 205 -75.4105
206 -75.3818 207 -75.1658 208 -75.6435 209 -75.5664 210 -75.3906
211 -75.4174 212 -75.5230 213 -75.3941 214 -75.3044 215 -75.5418
216 -75.1501 217 -36.7735 218 -35.8402 219 -35.1564 220 -36.9732
221 -35.7607 222 -37.0715 223 -35.1597 224 -35.0628 225 -35.4703
226 -34.9276 227 -33.9808 228 -35.2992 229 -37.6329 230 -35.2296
231 -35.4218 232 -35.4035 233 -36.6450 234 -36.6533 235 -35.6060
236 -36.0277 237 -35.4191 238 -37.6666 239 -37.9787 240 -36.9413
241 -37.1734 242 -36.7210 243 -37.0706 244 -37.0170 245 -37.0267
246 -36.5793 247 -36.7976 248 -37.2363 249 -37.0990 250 -36.5535
251 -36.8931 252 -36.9190 253 -37.0972 254 -36.1920 255 -36.1416
256 -36.8610 257 -36.9929 258 -36.4463 259 -37.1272 260 -36.0820
261 -37.3503 262 -38.0699 263 -36.8605 264 -37.2519 265 -36.9598
266 -37.1010 267 -37.1530 268 -37.0075 269 -36.8357 270 -37.2144
271 -37.3084 272 -36.9600 273 -37.7290 274 -37.9541 275 -36.9548
276 -37.1752 277 -36.8142 278 -37.2404 279 -36.9662 280 -37.0495
281 -36.5018 282 -36.6117 283 -37.2329 284 -37.0698 285 -36.7477
286 -36.8207 287 -36.8140 288 -37.0965 289 -36.1684 290 -36.6110
291 -36.8952 292 -37.0089 293 -36.3652 294 -37.0784 295 -36.0988
296 -37.3914 297 -38.2367 298 -36.8903 299 -37.1011 300 -36.9332
301 -37.1294 302 -37.2725 303 -37.0205 304 -37.0118 305 -37.1832
306 -37.4018 307 -37.1493 308 -36.5770 309 -36.5471 310 -36.6639
311 -36.7820 312 -36.7124 313 -36.8043 314 -36.6039 315 -36.6005
316 -36.6607 317 -36.3164 318 -36.1834 319 -36.5108 320 -37.0447
321 -36.9521 322 -37.1426 323 -36.3322 324 -36.4458 325 -36.4166
326 -35.5459 327 -35.5270 328 -35.5018 329 -37.6889 330 -38.0546
331 -38.0403 332 -36.8567 333 -36.7041 334 -36.8169 335 -37.5836
336 -37.4256 337 -37.1694 338 -37.1292 339 -37.1277 340 -37.2955
341 -36.4973 342 -36.5747 343 -36.4528 344 -37.1594 345 -37.2296
346 -37.2308 347 -36.6397 348 -36.6776 349 -36.6488 350 -36.6890
351 -36.5749 352 -36.5523 353 -37.0135 354 -36.9471 355 -36.9075
356 -36.5263 357 -36.6305 358 -36.4896 359 -36.8265 360 -36.8739
361 -36.9959 362 -36.4211 363 -36.5235 364 -36.5238 365 -37.3864
366 -37.6055 367 -37.5213 368 -37.1369 369 -37.2028 370 -37.3106
371 -39.2101 372 -36.7140 373 -37.0128 374 -39.7471 375 -39.5612
376 -38.9634 377 -39.7487 378 -36.3454 379 -36.5241 380 -36.2132
E-fermi : 0.7846 XC(G=0): -7.1998 alpha+bet : -6.6573
Fermi energy: 0.7845711062
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6468 2.00000
2 -21.2086 2.00000
3 -20.6535 2.00000
4 -20.5011 2.00000
5 -20.4944 2.00000
6 -20.3961 2.00000
7 -20.3421 2.00000
8 -20.2643 2.00000
9 -20.2394 2.00000
10 -20.2101 2.00000
11 -20.1893 2.00000
12 -20.1629 2.00000
13 -20.1446 2.00000
14 -20.1052 2.00000
15 -20.0782 2.00000
16 -20.0715 2.00000
17 -20.0231 2.00000
18 -19.9216 2.00000
19 -19.8752 2.00000
20 -19.8299 2.00000
21 -19.7975 2.00000
22 -19.7653 2.00000
23 -19.7332 2.00000
24 -19.7150 2.00000
25 -19.6910 2.00000
26 -19.6631 2.00000
27 -19.6465 2.00000
28 -19.6315 2.00000
29 -19.6078 2.00000
30 -19.6075 2.00000
31 -19.5813 2.00000
32 -19.5551 2.00000
33 -19.5098 2.00000
34 -19.4890 2.00000
35 -19.4693 2.00000
36 -19.4484 2.00000
37 -19.4135 2.00000
38 -19.3957 2.00000
39 -19.3491 2.00000
40 -19.3377 2.00000
41 -19.3182 2.00000
42 -19.3092 2.00000
43 -19.2824 2.00000
44 -19.2638 2.00000
45 -19.2413 2.00000
46 -19.2274 2.00000
47 -19.1854 2.00000
48 -19.1809 2.00000
49 -19.1750 2.00000
50 -19.1659 2.00000
51 -19.1341 2.00000
52 -19.1173 2.00000
53 -19.1093 2.00000
54 -19.0858 2.00000
55 -19.0646 2.00000
56 -19.0447 2.00000
57 -19.0349 2.00000
58 -19.0188 2.00000
59 -19.0092 2.00000
60 -18.9773 2.00000
61 -18.9681 2.00000
62 -18.9507 2.00000
63 -18.9479 2.00000
64 -18.9140 2.00000
65 -18.8957 2.00000
66 -18.8762 2.00000
67 -18.8534 2.00000
68 -18.8476 2.00000
69 -18.8357 2.00000
70 -18.7837 2.00000
71 -18.7766 2.00000
72 -18.7745 2.00000
73 -18.7561 2.00000
74 -18.7240 2.00000
75 -18.6911 2.00000
76 -18.6616 2.00000
77 -18.6468 2.00000
78 -18.6254 2.00000
79 -18.6078 2.00000
80 -18.5785 2.00000
81 -18.4801 2.00000
82 -18.3638 2.00000
83 -18.3285 2.00000
84 -18.2840 2.00000
85 -18.0053 2.00000
86 -17.9474 2.00000
87 -17.1841 2.00000
88 -15.1605 2.00000
89 -13.6154 2.00000
90 -13.5530 2.00000
91 -13.2354 2.00000
92 -13.0442 2.00000
93 -12.9498 2.00000
94 -12.8442 2.00000
95 -12.7699 2.00000
96 -12.7373 2.00000
97 -12.7293 2.00000
98 -12.6730 2.00000
99 -12.6223 2.00000
100 -12.5602 2.00000
101 -12.5262 2.00000
102 -12.4801 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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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
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5210.59919 -8316.59818 -4998.59163 649.86323 -1721.70751 900.47014
Hartree 12997.11692 10470.30758 12471.99696 418.92533 -1724.99508 429.83830
E(xc) -4966.41201 -4968.08383 -4965.15990 1.46466 0.59849 1.64838
Local -22739.85980-17151.98320-22347.28685 -1035.01444 3499.32756 -1257.36318
n-local -578.27006 -581.51371 -542.45415 -12.58104 -3.82939 4.97573
augment 254.62632 256.65640 245.82123 0.64791 -2.26684 -5.15953
Kinetic 19035.26982 19118.96636 18896.64941 -20.28047 -37.11164 -115.04882
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -198.4911304 -162.6116976 -229.3880721 3.0251933 10.0155975 -40.6389753
in kB -63.0466520 -51.6502832 -72.8604342 0.9608908 3.1812499 -12.9081402
external PRESSURE = -62.5191231 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.042875000 0.058309402 0.000000000 -0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.042875000 0.000000000 17.150000000 -0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.127E+03 -.230E+02 -.345E+02 0.132E+03 0.221E+02 0.294E+02 -.476E+01 0.891E+00 0.519E+01 -.750E-03 -.840E-03 0.441E-03
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-.161E+02 -.432E+02 -.456E+01 0.180E+02 0.478E+02 0.653E+01 -.189E+01 -.468E+01 -.198E+01 -.319E-04 -.385E-04 0.725E-03
-.410E+02 0.229E+02 0.437E+02 0.451E+02 -.254E+02 -.462E+02 -.411E+01 0.250E+01 0.248E+01 -.113E-03 -.512E-04 0.562E-03
0.285E+02 -.113E+02 0.393E+02 -.321E+02 0.124E+02 -.429E+02 0.372E+01 -.116E+01 0.367E+01 -.776E-04 -.796E-04 0.401E-03
0.361E+02 -.930E+01 0.252E+02 -.391E+02 0.117E+02 -.288E+02 0.310E+01 -.246E+01 0.366E+01 0.994E-04 -.202E-04 0.243E-03
0.904E+01 0.402E+02 0.129E+02 -.830E+01 -.453E+02 -.146E+02 -.726E+00 0.513E+01 0.166E+01 0.201E-03 -.177E-03 0.462E-03
0.361E+02 0.972E+01 -.466E+02 -.391E+02 -.100E+02 0.512E+02 0.293E+01 0.311E+00 -.458E+01 0.247E-03 -.159E-03 0.660E-03
0.870E+01 -.408E+02 0.302E+02 -.722E+01 0.455E+02 -.329E+02 -.146E+01 -.468E+01 0.270E+01 0.107E-03 -.380E-03 0.445E-03
0.399E+02 0.331E+02 0.435E+02 -.431E+02 -.356E+02 -.468E+02 0.329E+01 0.258E+01 0.331E+01 0.219E-03 -.624E-04 0.396E-03
0.343E+02 -.171E+02 -.139E+02 -.376E+02 0.187E+02 0.184E+02 0.323E+01 -.150E+01 -.443E+01 0.235E-03 -.239E-03 0.349E-03
-.250E+02 -.359E+02 0.106E+02 0.273E+02 0.403E+02 -.128E+02 -.228E+01 -.436E+01 0.219E+01 0.156E-04 0.377E-03 -.302E-03
-.278E+02 0.263E+02 -.382E+01 0.318E+02 -.298E+02 0.490E+01 -.399E+01 0.354E+01 -.110E+01 0.242E-04 0.508E-04 0.542E-04
0.181E+02 0.288E+02 0.212E+02 -.212E+02 -.311E+02 -.249E+02 0.316E+01 0.237E+01 0.377E+01 -.223E-03 0.171E-03 -.341E-03
-.271E+02 0.290E+02 -.256E+02 0.298E+02 -.332E+02 0.276E+02 -.269E+01 0.423E+01 -.208E+01 -.106E-03 -.412E-03 0.121E-03
-.406E+01 -.431E+02 -.338E+02 0.483E+01 0.472E+02 0.371E+02 -.786E+00 -.412E+01 -.328E+01 -.130E-03 -.149E-03 0.233E-03
0.342E+02 -.352E+01 -.290E+01 -.399E+02 0.224E+01 0.318E+01 0.562E+01 0.129E+01 -.267E+00 -.862E-05 -.316E-03 0.251E-03
0.426E+02 0.299E+02 0.157E+02 -.472E+02 -.315E+02 -.180E+02 0.473E+01 0.157E+01 0.227E+01 -.564E-04 0.445E-05 0.598E-03
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0.569E+01 0.471E+02 -.482E+02 -.533E+01 -.496E+02 0.529E+02 -.370E+00 0.247E+01 -.472E+01 -.503E-03 0.485E-04 0.234E-03
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0.374E+01 -.532E+02 0.142E+02 -.394E+01 0.581E+02 -.165E+02 0.203E+00 -.486E+01 0.231E+01 -.205E-04 -.174E-05 0.205E-04
0.299E+02 -.137E+02 -.450E+02 -.331E+02 0.138E+02 0.495E+02 0.315E+01 -.114E+00 -.443E+01 -.138E-03 -.549E-05 0.304E-04
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0.867E+01 -.454E+02 -.187E+02 -.101E+02 0.505E+02 0.201E+02 0.137E+01 -.501E+01 -.135E+01 0.363E-04 0.406E-04 -.255E-03
0.105E+02 -.222E+02 -.430E+02 -.109E+02 0.231E+02 0.484E+02 0.370E+00 -.948E+00 -.542E+01 0.143E-03 0.240E-03 0.573E-04
0.985E+01 -.532E+02 0.196E+02 -.102E+02 0.581E+02 -.219E+02 0.396E+00 -.490E+01 0.232E+01 0.119E-03 -.417E-04 0.235E-03
0.342E+02 0.183E+02 0.168E+02 -.384E+02 -.211E+02 -.183E+02 0.423E+01 0.289E+01 0.151E+01 0.124E-03 0.160E-03 0.321E-04
0.229E+02 -.575E+02 -.648E+02 -.215E+02 0.619E+02 0.711E+02 -.148E+01 -.444E+01 -.637E+01 0.371E-03 0.324E-03 0.654E-03
0.814E+01 0.238E+02 -.405E+02 -.120E+02 -.272E+02 0.429E+02 0.379E+01 0.336E+01 -.238E+01 0.157E-03 0.394E-04 0.471E-04
-.339E+02 -.595E+02 -.103E+02 0.374E+02 0.638E+02 0.911E+01 -.343E+01 -.429E+01 0.113E+01 -.333E-03 -.347E-03 0.658E-03
-.222E+02 -.280E+01 0.907E+02 0.210E+02 0.545E+01 -.984E+02 0.116E+01 -.267E+01 0.774E+01 0.310E-03 -.900E-03 0.549E-03
0.229E+01 0.102E+03 0.408E+02 -.245E+01 -.110E+03 -.442E+02 0.162E+00 0.759E+01 0.335E+01 0.132E-03 0.283E-03 -.236E-04
-.290E+02 0.487E+02 0.639E+02 0.316E+02 -.528E+02 -.707E+02 -.258E+01 0.412E+01 0.673E+01 -.134E-03 0.200E-05 -.215E-03
-.577E+02 0.476E+02 0.105E+02 0.640E+02 -.521E+02 -.131E+02 -.627E+01 0.441E+01 0.259E+01 -.683E-05 0.228E-04 -.213E-03
0.369E+02 -.318E+02 0.122E+02 -.407E+02 0.359E+02 -.118E+02 0.388E+01 -.415E+01 -.377E+00 0.292E-04 0.403E-03 -.687E-04
-.206E+02 -.307E+01 0.602E+02 0.238E+02 0.399E+01 -.647E+02 -.310E+01 -.912E+00 0.451E+01 0.426E-03 0.242E-03 -.305E-03
0.187E+02 0.428E+02 0.102E+02 -.215E+02 -.478E+02 -.112E+02 0.282E+01 0.496E+01 0.104E+01 0.357E-03 0.400E-04 0.129E-03
-----------------------------------------------------------------------------------------------
-.198E+02 0.155E+02 0.257E+02 0.190E-11 -.782E-12 -.126E-11 0.198E+02 -.155E+02 -.256E+02 0.375E-03 0.108E-01 -.212E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72527 1.48196 17.07054 -0.079018 -0.003081 0.015601
4.52840 1.47389 6.60196 0.064897 -0.048450 0.019595
16.87768 4.72591 0.72677 -0.018452 0.012728 0.028006
5.34810 4.12213 5.06648 0.044443 -0.003661 0.080800
1.72385 1.81388 9.01089 -0.093526 -0.021753 -0.038097
4.85412 1.79517 13.46831 0.114857 -0.015335 -0.002022
1.66532 4.66884 10.61698 0.102087 -0.023793 0.017378
4.65712 4.61593 12.00358 -0.055845 0.009790 0.042311
0.34666 7.88803 17.00322 -0.000603 0.003104 -0.027840
4.36067 7.13244 6.16100 0.052549 -0.007030 -0.013792
1.17040 10.23150 2.23322 0.015765 -0.020511 -0.060950
4.21791 9.48910 3.76848 -0.092440 -0.028517 0.024440
1.49849 6.44628 7.94192 -0.016720 -0.075619 -0.004156
4.98967 6.83546 14.44021 0.053248 0.020632 -0.023096
5.11278 9.97622 13.87163 -0.014519 0.006758 -0.002867
1.38424 13.25095 0.05509 -0.046235 0.002980 0.001288
4.50990 13.77485 7.06565 0.083733 -0.003156 -0.023265
1.69229 15.88372 2.19956 0.058194 0.008222 -0.009427
4.14615 15.98144 4.66152 -0.103753 -0.019679 -0.007031
1.49597 14.59301 7.98191 -0.031058 -0.011718 -0.032886
4.47011 13.02181 14.79988 0.068223 -0.014794 0.025689
1.63770 16.18397 10.72867 0.067538 -0.037387 -0.063343
4.67890 15.86223 12.38711 -0.078345 -0.015987 0.027571
6.94322 2.10416 15.71663 -0.024502 -0.039626 -0.071479
9.99968 1.59602 6.56502 0.072756 0.032725 -0.038492
7.06899 5.23310 2.96030 0.069419 0.014967 -0.024416
9.75931 4.05870 4.30088 -0.087253 0.027853 -0.006977
7.29186 1.45434 8.45064 -0.111762 -0.007415 0.003106
9.91329 2.04098 14.64828 0.070138 -0.054658 0.016554
7.54678 4.33728 10.01393 0.074613 -0.037164 0.050169
9.83542 4.37585 12.46345 -0.011416 -0.065503 -0.057225
7.22785 7.00120 0.34582 -0.048601 0.008533 -0.001993
10.00256 7.34624 5.68366 0.120380 0.049123 0.022137
6.99510 9.88774 2.03440 0.101898 0.013819 -0.012116
9.75357 10.17000 3.91298 -0.108753 -0.009989 0.018282
7.67107 6.85579 7.91959 -0.049986 0.006539 0.074603
7.66805 11.17306 11.33974 0.052261 0.060652 0.025921
10.30241 11.37035 12.89234 -0.113026 0.053082 0.043906
7.23085 12.18774 16.62606 -0.044611 0.013192 -0.023309
10.26281 13.24454 6.61340 0.055323 -0.003690 -0.002224
7.12545 15.96811 3.34870 0.180803 -0.007451 0.070602
10.00192 15.98228 4.72345 -0.057939 -0.010209 0.067627
7.49382 13.64098 8.63757 -0.055055 0.034440 -0.003141
10.26902 13.78718 14.80061 0.059234 0.067754 0.028111
7.38609 16.13875 10.62346 0.113585 0.045358 0.043171
9.61864 16.50548 13.04323 -0.091577 -0.035492 -0.043634
12.38067 1.15356 16.74973 -0.051879 0.081973 -0.023025
15.98869 1.31247 7.57004 0.064139 -0.002600 -0.008809
14.07568 3.25485 1.52230 0.003422 -0.060856 -0.024056
15.39793 2.99032 4.69228 0.027596 -0.001695 -0.003234
12.93796 1.79930 8.99704 -0.022145 -0.012561 -0.009732
15.49624 0.15136 15.61769 0.029658 0.017724 0.055122
13.05505 3.86861 11.46868 0.024931 -0.039284 -0.019306
15.93107 5.01664 12.30904 -0.085202 -0.026438 -0.001167
13.30929 8.02158 16.99869 -0.004070 -0.108201 0.077890
17.01240 5.51851 5.62161 0.088282 -0.076976 0.045804
12.14058 10.55515 1.56776 0.067063 0.045550 -0.017023
16.81030 10.30187 5.20533 -0.022191 -0.038297 0.054194
15.33123 8.17050 14.43167 0.070482 0.012519 -0.052309
12.38851 12.13961 11.12901 0.064441 0.038787 0.061217
14.96301 11.26779 12.97474 -0.096884 0.020794 0.062021
12.67338 13.57243 16.86179 -0.070996 0.032113 -0.047729
16.05466 13.07286 6.83936 0.077472 0.059607 -0.006596
11.95891 16.26116 2.04798 0.072723 0.046247 0.001045
14.37119 13.41590 4.34551 0.003089 0.045242 0.071802
13.19946 13.25468 8.52377 -0.083945 0.042175 0.002028
15.70448 13.28047 15.31408 0.050149 -0.035517 0.000530
13.66585 15.77171 10.71666 0.062207 0.016212 -0.025047
16.21926 15.95208 12.77945 -0.097972 -0.023896 -0.031908
1.37430 0.57066 1.55839 0.023073 -0.021619 -0.036173
0.90845 3.41851 0.01722 0.046543 -0.010403 0.031623
4.05097 5.43116 5.38757 0.011083 0.045886 -0.072820
3.24665 2.14685 7.88087 0.028562 0.050691 0.022430
5.84768 5.02196 10.59873 -0.030229 0.017517 -0.066909
17.05256 9.11864 1.29726 0.008786 0.067774 -0.023649
2.79014 9.21207 2.50142 -0.009149 0.014892 0.068696
2.84880 7.56917 7.27590 -0.004714 0.064598 0.017360
17.16580 8.39278 9.22657 -0.022231 -0.010587 0.030248
4.02533 11.55738 13.56806 0.029533 -0.003381 0.023224
6.47956 10.12147 12.46101 -0.004996 -0.039324 -0.026107
16.99304 8.50732 15.31935 -0.069721 0.003417 0.042768
1.45800 12.03100 1.56033 0.058832 -0.013924 -0.026347
4.86095 14.80696 14.01327 0.039816 -0.020549 -0.023627
3.17572 15.33222 11.37839 -0.008795 0.067833 0.035048
3.09227 12.98256 16.25752 0.055107 0.012595 0.032812
10.50513 5.76083 4.74425 0.031039 -0.029134 0.038691
11.55591 4.95881 11.76057 0.010633 0.038519 -0.016564
8.60433 2.92251 15.62231 -0.004438 0.031913 0.056528
10.17477 11.45864 5.59437 0.045673 0.026081 -0.022111
5.84276 7.27820 7.41521 0.023095 0.007250 -0.055292
6.54965 6.75216 15.65306 -0.044318 -0.022029 0.035990
6.92512 12.26209 9.88393 0.019685 -0.047355 -0.021893
8.86462 12.88154 15.57436 -0.068185 -0.036096 -0.016603
15.86730 1.43937 5.65628 -0.050232 0.011341 -0.004142
15.30521 2.54543 2.77499 -0.064142 -0.000413 -0.006139
14.69843 2.32135 8.46378 0.021527 0.037781 0.040743
11.67889 2.01766 7.45329 -0.058646 0.004376 0.051107
12.73787 0.12857 9.94592 -0.000828 -0.048259 -0.069895
15.44100 6.33482 13.71708 0.038911 -0.012427 0.024587
13.62147 0.37024 15.58304 0.018556 -0.007739 -0.042121
11.79019 6.99071 7.72469 -0.024699 0.076644 -0.020146
14.72175 9.39865 13.09648 -0.011797 -0.000243 0.050267
11.79664 11.93582 0.29192 0.021492 -0.029379 -0.023057
15.61291 14.26971 5.49354 -0.049914 -0.066083 0.015007
12.65337 14.64804 1.31527 0.027352 0.007078 -0.019916
16.44246 14.38486 13.87336 0.037603 0.035495 0.036578
6.82764 4.16516 6.16861 -0.051143 -0.005364 -0.063644
3.51830 2.11613 14.69878 -0.095243 0.012623 0.035242
3.48107 6.39556 15.43156 -0.089316 -0.022915 -0.001054
4.76491 9.80110 15.73615 0.021535 -0.001407 0.035559
1.40757 15.81565 6.58569 -0.007846 0.032080 0.020733
7.11018 6.82667 3.87674 -0.043359 0.007568 -0.001953
7.69865 10.48039 15.88876 0.048046 -0.007672 0.014724
7.42553 15.85070 1.56703 -0.041089 0.013431 -0.037883
15.59502 16.72319 8.11431 -0.045189 0.004098 0.017457
13.08524 4.75045 1.89108 0.035119 0.071393 -0.047142
15.95645 16.00264 16.87130 -0.015332 0.003439 -0.025479
13.38745 2.60502 12.80415 -0.023182 0.018167 0.004106
0.57369 6.59079 4.24064 -0.047063 0.071475 -0.044545
15.21248 9.39252 4.91817 0.013008 0.043055 -0.078069
11.08402 13.47136 10.80850 -0.006472 -0.053457 -0.060232
15.24855 13.02002 2.74310 0.001829 -0.062387 -0.068241
12.88714 15.26728 12.33591 -0.004029 -0.019762 0.052320
4.44251 11.95417 6.76456 -0.069040 0.001458 0.017623
8.17124 8.21012 9.08408 0.058409 -0.022465 -0.050355
13.26627 17.02623 3.14665 -0.073632 -0.027682 -0.011241
13.77445 3.77612 5.15558 -0.053826 -0.002553 -0.002507
11.45425 6.90374 15.38761 0.012746 -0.011768 0.096054
4.68750 2.62454 5.42636 0.015599 -0.004151 -0.003622
5.79645 4.27509 3.46172 -0.002576 -0.023178 -0.023134
0.38477 1.69957 8.05058 0.040904 0.001352 0.033410
1.85201 0.52108 10.03360 -0.010375 0.007918 -0.016064
4.81424 3.01561 12.36872 0.006446 0.001942 -0.003832
1.55839 3.14566 9.99628 -0.003534 0.007254 0.012480
5.02101 5.61633 13.27163 -0.006094 -0.023110 -0.033646
3.02217 4.81010 11.56014 -0.036065 -0.012916 -0.035691
16.37250 1.39840 16.35896 0.043648 -0.005410 0.017589
16.82584 6.26784 0.14028 -0.000533 -0.012437 0.004831
4.34294 8.27322 4.91550 -0.005593 0.003460 -0.008467
5.64706 9.69475 2.99001 0.007660 0.001370 0.006605
0.98209 5.35844 6.79974 -0.039352 0.013416 -0.046586
1.89948 5.69281 9.34077 0.001895 0.020951 -0.051351
4.82428 8.28763 13.60436 0.013795 -0.012304 0.011477
0.11805 7.35374 8.20323 -0.003179 0.009705 0.014104
4.30950 14.65710 5.62990 0.009686 0.001441 -0.003649
1.66338 14.75355 0.95802 -0.003512 -0.000030 -0.000462
4.10757 0.13599 5.65816 0.009071 0.035665 0.026425
5.64058 16.05922 3.86205 -0.034213 0.007431 0.006603
3.02683 15.90918 3.39408 0.025544 0.001048 0.026008
3.11997 14.09643 7.96417 -0.059696 0.015824 0.039491
0.26741 13.47429 7.69646 -0.053194 -0.015603 -0.032439
1.15679 15.18632 9.47673 0.004669 0.031341 0.073828
4.61859 0.32140 12.78234 0.002282 0.027549 0.014648
5.96803 15.72108 11.32906 -0.000978 -0.015839 -0.010532
17.06936 13.16093 16.38918 0.007612 0.000242 -0.002365
9.68804 2.88654 5.52480 0.012207 -0.016345 0.025544
8.40848 4.29460 3.36027 0.061817 -0.002183 0.041260
8.66763 1.34756 7.51448 -0.003664 -0.016586 0.000574
5.96282 1.23667 7.44102 -0.000822 0.013036 0.008655
7.27775 0.30245 9.62731 -0.005678 0.000030 0.010380
10.22060 2.86976 13.26158 0.014774 0.017792 -0.045270
7.24840 2.90268 9.19837 0.000278 0.014452 0.015816
9.21604 5.39171 13.48787 -0.039304 0.042139 0.051472
8.77831 4.11255 11.08382 -0.042510 0.011275 -0.038675
6.31981 1.79413 14.21410 -0.029721 0.010466 0.004668
6.88424 5.68378 1.36458 -0.008898 -0.026402 0.035140
9.86420 8.69248 4.70449 -0.002958 -0.005830 0.010532
7.04410 8.42612 1.18901 -0.006279 0.011728 0.007647
10.93056 10.34116 2.72324 0.000318 -0.004141 -0.006184
8.29945 10.10307 3.11622 0.015206 -0.008230 -0.003104
8.68626 6.97971 6.60615 -0.013895 -0.007802 -0.025532
7.90236 5.44230 8.78586 0.015160 0.013454 -0.028062
10.17491 10.04816 13.85576 -0.006679 -0.005118 0.012061
10.90605 12.62380 13.75744 0.007915 -0.043267 -0.066028
11.37293 10.95517 11.69061 0.043871 -0.040551 -0.049554
8.85062 11.87208 12.28317 0.004595 -0.043118 -0.010693
8.85716 6.92857 0.07913 0.006195 0.016634 -0.000919
6.88393 11.19828 1.10313 0.012567 -0.006972 0.026592
10.29711 14.61367 5.59700 0.000968 0.023122 -0.014016
10.21652 0.20539 5.60066 0.000603 -0.010585 -0.013756
10.70694 16.02900 3.21400 -0.004827 -0.003996 -0.029964
8.32844 15.92992 4.38547 -0.077491 0.001633 -0.060642
8.85926 13.37183 7.60988 0.000056 -0.000461 0.000020
6.04851 14.02378 7.75960 0.002950 -0.011975 0.014114
9.83258 15.09514 13.86653 0.003759 -0.013442 0.015028
7.85986 14.92485 9.60540 0.003332 -0.031780 -0.036679
9.39292 0.52810 14.17509 -0.001968 0.024466 0.026327
8.45193 16.36964 11.86610 -0.009300 -0.007112 -0.009555
5.84705 12.65258 15.64906 -0.026820 0.014241 -0.021169
11.65336 0.18955 0.78854 -0.020012 -0.044801 0.063016
13.23924 2.28673 0.52353 0.019967 0.015892 0.021853
16.63020 4.08113 4.91400 0.008747 0.004840 -0.000922
12.66821 3.04296 10.07009 -0.007963 0.023872 0.040375
0.24134 5.11260 11.39299 -0.006036 0.013025 0.001336
14.55782 4.73298 11.38169 0.078879 0.024254 0.036509
11.22374 1.80478 15.75903 0.006825 -0.022613 0.006083
14.28986 7.45125 1.01364 -0.117745 0.070528 -0.042512
12.46829 9.25592 0.57604 -0.012456 0.016779 0.015723
16.46108 11.67453 6.06827 0.007337 -0.003058 0.003819
0.43499 10.55265 3.71712 0.007556 0.024723 -0.009852
15.63082 6.13476 6.27213 -0.050685 0.057936 0.100114
11.24947 7.79611 6.67629 -0.032589 -0.039826 -0.018245
15.32889 11.88555 14.47938 -0.008668 -0.002301 -0.006066
16.31461 11.55279 12.05334 0.060622 0.042417 -0.106325
13.70212 12.04501 12.17947 -0.014728 -0.016906 -0.016874
14.17507 8.35707 15.63834 -0.011537 0.026233 -0.012233
12.25608 6.83211 16.58265 -0.047512 0.016503 -0.045352
14.61269 12.94027 7.69869 0.004644 -0.021277 0.000947
11.76745 13.33795 7.53014 0.009861 -0.004097 0.008893
13.00003 11.98816 9.58177 0.029954 -0.021556 -0.046827
13.55628 14.60590 9.46191 -0.001235 -0.003001 -0.007898
15.92706 17.08578 13.99893 0.013478 0.002418 -0.036007
0.52149 16.24103 11.96173 -0.026347 0.011608 0.029385
15.19577 16.00713 11.44055 0.036746 -0.000065 0.032751
14.25743 13.51666 16.18991 -0.006427 0.014181 0.014384
11.61035 14.18698 15.73754 -0.006473 -0.033825 0.011858
16.93452 4.80600 2.20615 -0.013917 0.003193 -0.004151
1.68112 0.97154 16.07129 0.035527 -0.011696 -0.036649
3.94677 10.74345 4.49985 -0.008337 0.006336 0.011797
0.24091 8.00863 10.19285 -0.020583 0.003764 -0.032722
1.80315 7.63811 17.05123 -0.009353 -0.001992 -0.020812
16.13409 8.77225 9.20825 0.011859 -0.004630 0.021594
7.03724 0.80891 16.46886 -0.008610 -0.005770 -0.008913
5.97729 2.96671 16.46880 -0.023319 0.020027 0.020684
10.73363 3.42487 3.36570 0.026460 -0.008157 -0.031469
8.39353 10.11222 10.60674 0.015744 -0.011195 -0.028281
7.05614 13.36337 0.43319 -0.022198 0.007800 0.010630
10.83130 16.87004 12.30150 0.040523 0.003072 -0.045379
15.38722 4.13049 0.50546 0.009358 0.002230 0.006377
16.15984 3.80439 13.15047 -0.019459 0.007583 -0.006829
0.62259 9.54544 6.01962 -0.027427 0.018191 -0.027019
13.35911 10.76337 2.39852 -0.041090 -0.003772 -0.036545
12.18356 7.65945 8.50693 -0.031821 -0.017617 -0.040210
12.62254 6.37177 7.35041 0.024379 -0.011088 -0.035869
13.18341 14.29869 4.15262 0.009913 -0.002564 0.012540
0.56311 15.53731 3.09979 -0.029862 -0.012443 0.045154
13.82768 12.16547 4.94646 -0.013332 -0.017772 0.017288
0.92334 1.01867 2.46368 -0.034363 0.013290 0.045191
1.87692 3.64476 0.50855 -0.060111 -0.013789 -0.040642
3.28432 4.96697 6.02593 -0.051654 -0.022538 0.050614
2.83016 3.00621 7.31374 0.020136 -0.025416 0.019235
6.03484 6.10593 10.71928 -0.001578 -0.006786 -0.003265
16.24534 9.78521 0.93978 0.038084 -0.021003 0.031144
2.43102 8.17351 2.62602 -0.002680 -0.003048 0.009073
2.26461 8.30016 6.68079 0.031089 -0.029008 0.028146
2.95162 11.35491 13.72987 -0.021162 -0.003618 0.023506
5.84739 9.61170 11.69428 0.045179 0.024434 0.041114
0.64738 8.18259 14.59462 0.053856 -0.019867 -0.049841
0.86728 12.59180 2.30478 -0.040871 0.017162 0.038337
5.93742 14.88039 14.27132 -0.039596 0.007899 -0.030717
2.75088 14.46151 11.91175 -0.023043 -0.013729 0.019023
3.15341 11.88420 16.41133 -0.006003 -0.003242 -0.003705
10.77188 6.10297 3.72440 0.020815 0.008785 -0.029794
11.34888 5.49383 10.81478 0.024241 -0.014548 0.018261
8.50398 3.90809 15.11780 0.013708 -0.009542 0.001291
11.22493 11.11976 5.70672 -0.012839 0.001074 -0.024971
5.89469 8.38297 7.52752 -0.001930 -0.001934 -0.004319
6.86863 5.69803 15.50993 0.000496 -0.006176 -0.005226
6.46109 11.45961 9.27241 0.022862 0.021812 0.024803
9.44416 11.94585 15.68830 -0.004799 0.008820 -0.011127
16.83636 1.09242 5.25665 0.048185 -0.013297 -0.036524
15.22920 1.45146 2.70740 0.001534 -0.002914 0.005703
14.60632 3.34766 8.07041 0.007800 -0.001351 0.000840
12.36788 1.81875 6.61069 0.053113 -0.019467 -0.054631
11.99495 16.72666 9.33274 0.044265 0.020755 0.042649
15.95938 5.83312 14.56396 -0.036115 0.021391 -0.051304
13.40635 0.90468 14.64073 0.030181 -0.010638 0.020554
13.63035 9.21224 13.09607 -0.000349 -0.001159 0.025056
11.63409 11.36061 16.51842 0.018915 0.011256 0.023033
15.17567 15.18394 5.91260 -0.017884 0.023971 0.017746
12.41711 13.89135 2.08331 -0.020121 -0.015775 0.022839
16.73628 13.56322 13.19371 0.015237 -0.012332 -0.015817
2.38116 1.04232 1.51994 0.000757 0.002120 -0.023166
1.10018 3.64911 16.09555 0.017004 -0.001326 -0.017268
3.54252 5.62526 4.42502 0.044109 -0.012188 0.056012
3.95759 2.61639 8.59500 -0.053495 -0.025407 -0.045807
5.25831 4.94388 9.66114 0.055412 0.000907 0.060787
16.57793 8.53534 2.10492 -0.030586 -0.022825 0.042044
3.28072 9.21367 1.51022 0.045987 0.000628 -0.053163
3.23480 8.15538 8.13186 -0.029851 -0.024427 -0.032307
4.11846 11.91659 12.53013 0.024811 0.002364 -0.015756
7.20647 9.32452 12.72309 -0.013481 0.019820 -0.023783
17.08665 9.60787 15.39693 -0.002758 -0.001853 -0.000733
2.50446 12.22466 1.88138 -0.037956 -0.000773 -0.032488
4.37799 15.47818 14.75151 -0.038917 0.019938 0.032757
3.61686 14.89645 10.46528 0.040763 -0.010767 -0.044779
3.74080 13.36767 17.07647 -0.049149 -0.027529 -0.049474
11.48382 5.51460 5.20579 -0.056312 0.008128 -0.038136
11.82806 5.74699 12.48704 -0.020104 -0.015596 -0.015501
8.94561 3.10313 16.65706 -0.032142 -0.013381 -0.042385
9.63858 10.85594 6.35016 -0.033644 -0.017599 0.040146
5.31638 6.97401 8.34208 -0.051164 -0.014230 0.048547
7.33520 7.30556 15.10468 0.041289 0.022511 -0.028436
6.05996 12.81859 10.29486 -0.042136 0.017495 0.032937
8.32844 12.70110 14.61283 0.046665 0.009115 0.049515
15.13975 0.65312 5.37457 0.020318 0.010648 0.020821
16.32125 2.77770 2.41539 0.046343 0.007823 -0.036601
15.15125 2.46776 9.46765 -0.044861 -0.007930 -0.053332
11.61601 3.12541 7.46400 -0.000399 -0.003123 0.000734
12.14020 0.48362 10.80682 -0.041342 0.017962 0.051947
14.39338 5.97564 13.80763 -0.010871 0.000914 0.018501
13.25765 16.49043 15.39085 0.004492 0.005589 0.003217
15.07021 9.01823 12.12057 0.029821 -0.005044 -0.037302
10.81629 12.37864 0.55916 -0.034438 0.007453 0.027190
16.49091 14.55635 4.90015 0.061158 0.019128 -0.053981
13.72747 14.84577 1.49651 -0.027703 -0.007885 -0.030399
0.25339 14.69800 14.29081 -0.047611 -0.008132 -0.041162
6.51111 4.19515 7.21526 -0.031289 0.001337 0.051684
7.39777 3.23973 6.03423 0.007558 -0.008921 -0.011450
7.51139 5.00183 6.00378 0.014867 0.016991 -0.014998
3.61986 3.12879 15.11565 -0.007621 -0.002623 -0.001857
2.52624 2.02658 14.22917 0.057108 0.003600 0.036455
3.57521 1.39965 15.52836 -0.013617 -0.000468 -0.002145
3.38812 7.04379 16.30899 -0.015936 0.007392 0.007715
2.55349 6.44584 14.83798 0.066023 0.000837 0.047227
3.60593 5.36295 15.79566 -0.006236 0.012887 -0.006888
5.20557 8.90995 16.19901 -0.013360 0.021637 -0.023542
4.96375 10.65971 16.37949 -0.011482 -0.008286 -0.016746
3.66978 9.63654 15.69508 0.009013 0.000749 0.015507
0.40806 16.21424 6.39620 0.029669 -0.012063 0.025285
2.08931 16.65688 6.75441 -0.010893 -0.010819 -0.016318
1.71730 15.29312 5.66921 0.028992 -0.014787 -0.030553
6.24429 7.42140 3.56765 0.027624 -0.012966 0.028775
7.09836 6.73582 4.96455 -0.019369 -0.000644 0.012488
7.99915 7.40643 3.59967 0.033090 0.016451 -0.025445
7.01338 9.68361 16.16415 -0.022476 -0.016322 0.020686
7.81533 10.50533 14.79900 0.020202 0.001775 -0.020851
8.68031 10.19202 16.30156 -0.046894 0.015557 -0.033591
7.24426 14.79305 1.22634 0.004540 0.001211 0.005968
6.73480 16.49894 1.00577 0.035551 -0.023561 0.041805
8.46564 16.11554 1.34252 0.033798 0.007353 -0.029022
16.20745 15.91422 7.72166 0.023663 -0.017235 -0.023703
15.70702 16.69177 9.20900 -0.018490 0.006128 -0.020034
14.54423 16.49602 7.87689 0.037055 0.009913 0.022608
12.25204 4.40863 2.52446 -0.052310 -0.016005 0.045992
13.64522 5.53453 2.41725 -0.027107 -0.030772 -0.028408
12.65474 5.17719 0.96989 0.033889 -0.019355 0.043209
17.01715 15.72970 16.83722 0.008339 -0.004402 -0.024974
15.34847 15.09901 16.89526 -0.002377 -0.002877 0.009966
15.75316 16.50918 0.68789 -0.023811 0.006307 0.015675
14.31132 2.04155 12.61223 0.023410 -0.011375 -0.024222
13.48875 3.09338 13.78599 -0.019738 -0.003202 -0.012503
12.53562 1.91483 12.85672 -0.003640 -0.005370 0.017049
0.95348 7.53860 4.64844 -0.013904 -0.016467 -0.009371
1.40486 6.08137 3.73649 0.048781 -0.024957 -0.036721
16.95653 6.82537 3.52881 0.055421 -0.019068 0.062292
14.58967 9.90581 4.16770 0.046171 -0.018690 0.046652
15.37892 8.36344 4.57302 0.012824 -0.002530 -0.003644
14.63425 9.33584 5.84982 -0.051288 -0.000518 0.065855
11.38501 14.37584 10.28172 0.021849 0.023300 -0.014761
10.42056 12.91456 10.12151 0.046525 0.024195 0.045332
10.47513 13.75705 11.66518 -0.053608 0.022158 0.068543
15.70675 13.91771 2.30459 0.016215 0.018912 -0.015734
16.05610 12.31051 2.97428 -0.019757 0.013098 -0.021730
14.60438 12.55118 1.98749 0.043454 0.025223 0.054010
13.44990 14.41641 12.74830 -0.023805 0.021722 -0.026499
13.06417 16.12766 13.00133 -0.019571 -0.012616 -0.014015
11.83135 15.02949 12.37861 -0.011222 -0.001217 0.014838
3.48902 11.64964 6.31152 0.051165 0.021114 0.034236
5.26078 11.59707 6.13039 0.058317 -0.017814 -0.051877
4.52508 11.45667 7.74435 -0.016072 0.005521 -0.011369
9.20225 8.06444 9.44421 -0.050047 -0.000283 -0.037686
8.11840 9.19705 8.60302 0.005644 -0.003398 -0.000050
7.52249 8.22694 9.96770 -0.057214 0.003174 0.067787
13.36738 16.44616 4.07409 -0.019776 0.001788 -0.014071
14.24394 17.02644 2.65200 0.055191 0.000420 -0.045650
12.99289 0.90663 3.41513 -0.006750 0.002444 0.001969
13.70126 3.95099 6.23463 -0.022912 0.001628 0.012909
13.69851 4.75779 4.66694 0.010847 -0.004910 0.003009
12.91340 3.16891 4.83460 0.033755 0.014540 0.027835
15.83974 6.68521 7.06182 -0.019063 -0.018256 -0.027781
11.03329 6.33106 8.18031 -0.031850 -0.015469 0.026557
0.69814 9.22778 8.95558 0.017955 0.006480 -0.024900
16.15165 11.86398 11.14698 0.016641 -0.014352 0.037437
10.15761 9.17273 13.43493 -0.000991 0.008864 -0.000073
9.17634 6.43790 16.43722 0.028161 -0.030146 -0.045946
15.03622 6.92202 0.67553 0.038411 -0.033293 -0.029188
10.71246 7.71294 15.46411 0.001278 0.003453 0.024976
12.08406 7.08747 14.50377 0.055281 0.007590 -0.047519
10.93172 5.94962 15.23129 0.011140 0.004107 0.020731
-----------------------------------------------------------------------------------
total drift: 0.021453 -0.037274 0.066796
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.1625914999 eV
energy without entropy= -2279.1864799036 energy(sigma->0) = -2279.17055430
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3389392E-01 (-0.5332370E+00)
number of electron 1204.0000373 magnetization
augmentation part 54.0199282 magnetization
free energy = -0.227912870451E+04 energy without entropy= -0.227915224861E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1462376E-01 (-0.2251218E-01)
number of electron 1204.0000373 magnetization
augmentation part 54.0265704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
0.8826
free energy = -0.227914332827E+04 energy without entropy= -0.227916693044E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4220688E-02 (-0.9047237E-03)
number of electron 1204.0000373 magnetization
augmentation part 54.0243407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
1.0007 1.8660
free energy = -0.227913910759E+04 energy without entropy= -0.227916271931E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1412369E-02 (-0.1284169E-02)
number of electron 1204.0000373 magnetization
augmentation part 54.0228519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
1.9709 0.8024 0.8024
free energy = -0.227913769522E+04 energy without entropy= -0.227916129510E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.2522305E-03 (-0.2330014E-03)
number of electron 1204.0000373 magnetization
augmentation part 54.0231610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
2.2496 0.9494 0.9494 0.7223
free energy = -0.227913744299E+04 energy without entropy= -0.227916104036E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.8898122E-04 (-0.1494391E-03)
number of electron 1204.0000373 magnetization
augmentation part 54.0232438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
2.3437 0.8731 0.8731 0.9297 0.9297
free energy = -0.227913735401E+04 energy without entropy= -0.227916095372E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1665558E-04 (-0.1889211E-04)
number of electron 1204.0000373 magnetization
augmentation part 54.0235778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
2.3812 0.9401 0.9401 1.3270 1.1580 0.6540
free energy = -0.227913733735E+04 energy without entropy= -0.227916093411E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.2520240E-04 (-0.3977776E-05)
number of electron 1204.0000373 magnetization
augmentation part 54.0235049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
2.6169 1.8938 0.9303 0.9303 1.0442 1.0442 0.7187
free energy = -0.227913731215E+04 energy without entropy= -0.227916090816E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1357782E-04 (-0.1701180E-05)
number of electron 1204.0000373 magnetization
augmentation part 54.0235041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
2.8326 2.0619 0.9346 0.9346 1.3073 1.0100 1.0100 0.6983
free energy = -0.227913729857E+04 energy without entropy= -0.227916089369E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.2693618E-05 (-0.1669013E-05)
number of electron 1204.0000373 magnetization
augmentation part 54.0235041 magnetization
free energy = -0.227913729588E+04 energy without entropy= -0.227916089139E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.5049 2 -89.9707 3 -90.3009 4 -88.6596 5 -89.6359
6 -88.9028 7 -90.0061 8 -89.2639 9 -89.2567 10 -88.8342
11 -89.0516 12 -88.8561 13 -89.4062 14 -88.7420 15 -88.5790
16 -89.8743 17 -89.9318 18 -90.1582 19 -91.0053 20 -89.6244
21 -88.6422 22 -89.4736 23 -89.0159 24 -88.2090 25 -90.1286
26 -89.0513 27 -89.2990 28 -90.0728 29 -89.1459 30 -89.1702
31 -87.7089 32 -89.1534 33 -89.3176 34 -89.1612 35 -90.0076
36 -88.8283 37 -88.5607 38 -89.2882 39 -87.9757 40 -90.6679
41 -91.3585 42 -90.9755 43 -90.1150 44 -89.0406 45 -89.8971
46 -89.2608 47 -90.1508 48 -88.5825 49 -90.5076 50 -89.1672
51 -88.9161 52 -89.3338 53 -88.5732 54 -89.3359 55 -89.4455
56 -89.2841 57 -89.2104 58 -88.9560 59 -89.0294 60 -89.3887
61 -89.4837 62 -89.4785 63 -89.7039 64 -89.7643 65 -88.0667
66 -90.4073 67 -90.2084 68 -89.3323 69 -89.8032 70 -54.0490
71 -54.2512 72 -52.8367 73 -53.3984 74 -52.8346 75 -53.3225
76 -53.0873 77 -53.0495 78 -54.7250 79 -52.7301 80 -52.9586
81 -53.3745 82 -53.2280 83 -52.9050 84 -52.8625 85 -53.0743
86 -53.1872 87 -52.2549 88 -52.4859 89 -53.6650 90 -53.0907
91 -52.8231 92 -53.3864 93 -51.8957 94 -53.4066 95 -54.2233
96 -52.8711 97 -53.4469 98 -53.1317 99 -53.3489 100 -53.2852
101 -54.3998 102 -53.1421 103 -53.0809 104 -53.1552 105 -53.3613
106 -53.3303 107 -52.5792 108 -52.8502 109 -52.7087 110 -52.5326
111 -53.1502 112 -52.4054 113 -51.5883 114 -54.5163 115 -52.8536
116 -53.7412 117 -53.1889 118 -52.6695 119 -53.3432 120 -52.8646
121 -52.7922 122 -53.1378 123 -52.6671 124 -53.1232 125 -52.6277
126 -53.6127 127 -53.3838 128 -54.0644 129 -75.2904 130 -75.0073
131 -75.3382 132 -75.4183 133 -75.0643 134 -75.3635 135 -74.9234
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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
19.123 26.685 0.002 0.012 -0.015 0.004 0.022 -0.027
26.685 37.241 0.003 0.016 -0.020 0.006 0.031 -0.038
0.002 0.003 4.273 0.000 0.002 7.968 0.001 0.003
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0.022 0.031 0.001 7.969 0.001 0.002 14.870 0.001
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total augmentation occupancy for first ion, spin component: 1
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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
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5204.76826 -8321.41071 -4998.55565 655.96965 -1724.98553 988.88458
Hartree 12999.63059 10467.11581 12471.43419 420.81354 -1726.34261 434.19902
E(xc) -4966.42952 -4968.11759 -4965.17617 1.44989 0.61310 1.38416
Local -22747.81763-17144.06340-22346.46704 -1042.18299 3503.84558 -1336.94781
n-local -578.38346 -581.68620 -542.80090 -12.24118 -4.07817 10.83459
augment 254.64721 256.68859 245.84310 0.61738 -2.26589 -5.73722
Kinetic 19035.16130 19119.34300 18896.87961 -20.56154 -37.31348 -120.17852
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -198.3228960 -162.4936206 -229.2059694 3.8647412 9.4730001 -27.5611941
in kB -62.9932157 -51.6127785 -72.8025930 1.2275561 3.0089049 -8.7542502
external PRESSURE = -62.4695291 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.042875000 0.058309402 0.000000000 -0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.042875000 0.000000000 17.150000000 -0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.180E+02 0.145E+02 0.251E+02 -.192E-12 -.540E-12 0.576E-12 0.181E+02 -.145E+02 -.251E+02 -.209E-02 0.432E-02 0.465E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72146 1.48181 17.07130 0.139623 -0.017098 -0.024650
4.53153 1.47155 6.60291 -0.059966 0.057027 -0.028139
16.87679 4.72652 0.72813 0.020252 -0.038340 -0.014377
5.35024 4.12196 5.07038 -0.064220 0.007993 -0.133390
1.71934 1.81283 9.00905 0.141167 0.040159 0.093802
4.85966 1.79443 13.46822 -0.207330 0.053488 0.019908
1.67025 4.66770 10.61781 -0.152193 0.033181 -0.054078
4.65443 4.61640 12.00563 0.029126 -0.026126 -0.078698
0.34663 7.88818 17.00187 -0.012563 0.012751 0.015071
4.36320 7.13210 6.16034 -0.022291 0.021508 0.002898
1.17116 10.23051 2.23028 -0.014152 0.027591 0.051142
4.21345 9.48773 3.76966 0.091536 0.037293 -0.027528
1.49769 6.44263 7.94172 -0.008325 0.114201 -0.019073
4.99224 6.83645 14.43910 -0.081308 -0.050658 0.041197
5.11208 9.97654 13.87149 0.014724 -0.007671 0.014308
1.38201 13.25110 0.05516 0.037021 -0.008002 -0.000178
4.51394 13.77470 7.06453 -0.095659 0.017903 0.021595
1.69510 15.88411 2.19910 -0.048253 -0.019893 0.029820
4.14114 15.98049 4.66118 0.101347 0.056558 0.028464
1.49447 14.59245 7.98032 -0.014589 0.017646 0.090825
4.47340 13.02109 14.80112 -0.062567 0.016391 -0.033923
1.64096 16.18217 10.72562 -0.090313 0.085825 0.132017
4.67512 15.86146 12.38844 0.065045 0.038097 -0.010626
6.94204 2.10225 15.71318 0.015139 0.045188 0.092697
10.00319 1.59760 6.56317 -0.092991 -0.018199 0.057218
7.07234 5.23382 2.95913 -0.068974 -0.046003 0.071577
9.75510 4.06004 4.30055 0.143007 -0.033347 0.047855
7.28647 1.45398 8.45079 0.103535 0.037568 -0.006687
9.91668 2.03835 14.64908 -0.052151 0.113152 -0.022714
7.55038 4.33549 10.01635 -0.129425 0.065527 -0.109471
9.83487 4.37269 12.46069 -0.079401 0.185917 0.156637
7.22551 7.00162 0.34573 0.040682 -0.009768 0.014621
10.00837 7.34861 5.68473 -0.170915 -0.082033 -0.017413
7.00002 9.88841 2.03382 -0.097579 -0.032812 0.056515
9.74832 10.16952 3.91386 0.121000 0.005252 -0.018481
7.66866 6.85611 7.92319 0.056540 -0.001661 -0.104740
7.67057 11.17598 11.34099 -0.046676 -0.081624 -0.078372
10.29695 11.37291 12.89446 0.158563 -0.165061 -0.110258
7.22870 12.18838 16.62494 -0.006935 0.000759 0.010658
10.26548 13.24436 6.61330 -0.020117 -0.008016 0.017069
7.13418 15.96775 3.35211 -0.564230 0.020016 -0.208975
9.99912 15.98179 4.72671 0.048254 0.018459 -0.108175
7.49117 13.64264 8.63742 0.031124 -0.057366 -0.010683
10.27187 13.79045 14.80197 -0.060121 -0.114933 -0.010516
7.39157 16.14094 10.62554 -0.164254 -0.087635 -0.096016
9.61423 16.50376 13.04112 0.110601 0.048957 0.052171
12.37817 1.15751 16.74862 0.060437 -0.095968 0.094001
15.99178 1.31235 7.56962 -0.040257 0.018569 0.021166
14.07585 3.25191 1.52114 -0.000820 0.112914 0.058559
15.39926 2.99024 4.69212 -0.065108 0.034984 0.002038
12.93689 1.79870 8.99657 0.001834 0.028947 0.012460
15.49767 0.15222 15.62035 0.008847 -0.011122 -0.098211
13.05625 3.86671 11.46775 0.010300 0.077190 0.035976
15.92696 5.01536 12.30899 0.136533 0.028089 0.033754
13.30910 8.01636 17.00245 -0.120382 0.166959 -0.196343
17.01666 5.51479 5.62382 -0.209347 0.157231 -0.033339
12.14381 10.55735 1.56694 -0.067909 -0.026824 -0.004875
16.80923 10.30002 5.20794 0.017158 0.053177 -0.078121
15.33463 8.17111 14.42914 -0.071659 -0.022252 0.053335
12.39162 12.14148 11.13196 -0.054480 -0.071818 -0.091979
14.95834 11.26879 12.97773 0.173048 0.006138 -0.131444
12.66996 13.57398 16.85949 0.082639 -0.045967 0.083074
16.05839 13.07573 6.83904 -0.124035 -0.098914 0.002151
11.96242 16.26339 2.04803 -0.056664 -0.081848 0.013134
14.37134 13.41808 4.34897 0.002133 -0.083705 -0.065281
13.19541 13.25672 8.52386 0.087697 -0.060035 -0.030001
15.70690 13.27876 15.31410 -0.021769 0.033201 0.013498
13.66885 15.77249 10.71545 -0.007974 -0.030621 0.028843
16.21453 15.95093 12.77791 0.110615 0.009081 0.056980
1.37541 0.56961 1.55664 -0.054901 0.032883 0.101142
0.91069 3.41801 0.01874 -0.141825 -0.006913 -0.093051
4.05150 5.43337 5.38405 -0.018475 -0.107183 0.244505
3.24803 2.14929 7.88195 -0.072824 -0.115077 -0.058840
5.84622 5.02281 10.59550 0.076243 -0.013807 0.171927
17.05298 9.12191 1.29612 0.023734 -0.147672 0.099631
2.78970 9.21279 2.50474 0.032381 -0.021451 -0.151975
2.84857 7.57228 7.27673 0.011639 -0.152117 -0.046757
17.16473 8.39227 9.22803 0.064987 0.052254 -0.081449
4.02675 11.55722 13.56918 -0.042856 0.004886 -0.027260
6.47932 10.11957 12.45975 0.043661 0.095262 0.056770
16.98967 8.50749 15.32142 0.148760 -0.046956 -0.121217
1.46084 12.03033 1.55906 -0.159756 0.047189 0.039091
4.86287 14.80597 14.01213 -0.136644 0.048053 0.050527
3.17530 15.33549 11.38008 0.028999 -0.115814 -0.074516
3.09493 12.98317 16.25910 -0.083165 -0.059154 -0.104244
10.50663 5.75943 4.74612 -0.089535 0.070658 -0.117144
11.55642 4.96067 11.75977 0.020301 -0.086511 0.005398
8.60412 2.92405 15.62504 -0.004153 -0.083810 -0.153931
10.17697 11.45990 5.59330 -0.109499 -0.037689 0.079702
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13.69903 4.75755 4.66708 -0.000721 0.005507 -0.002008
12.91503 3.16961 4.83594 -0.068019 -0.048591 -0.014086
15.83882 6.68433 7.06048 0.040066 0.145633 0.208051
11.03175 6.33031 8.18159 0.036793 0.055812 -0.022137
0.69900 9.22809 8.95438 -0.029202 -0.038984 0.004835
16.15245 11.86329 11.14879 -0.050738 0.097658 -0.293463
10.15757 9.17316 13.43493 -0.000255 -0.005200 -0.010919
9.17770 6.43645 16.43500 -0.022059 0.046045 0.074569
15.03807 6.92041 0.67412 -0.238075 0.165849 0.100046
10.71252 7.71311 15.46532 0.009869 -0.008366 0.024115
12.08672 7.08784 14.50148 -0.059053 -0.022054 0.105168
10.93226 5.94982 15.23229 0.003350 -0.005640 0.024523
-----------------------------------------------------------------------------------
total drift: 0.020735 -0.033488 0.068573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.1372958767 eV
energy without entropy= -2279.1608913950 energy(sigma->0) = -2279.14516105
d Force =-0.2527912E-01[-0.117E+00, 0.661E-01] d Energy =-0.2529562E-01 0.165E-04
d Force =-0.1054312E+01[-0.135E+01,-0.762E+00] d Ewald =-0.1054252E+01-0.596E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.025296 1 .order 0.025279 -0.066126 0.116684
(g-gl).g = 0.661E-01 g.g = 0.661E-01 gl.gl = 0.000E+00
g(Force) = 0.661E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.36172 (harmonic = 0.36172) maximal distance =0.00315507
next E = -2279.174551 (d E = -0.01196)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3369724E-01 (-0.2172700E+00)
number of electron 1204.0000381 magnetization
augmentation part 54.0238078 magnetization
free energy = -0.227917099581E+04 energy without entropy= -0.227919480273E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5975434E-02 (-0.9150905E-02)
number of electron 1204.0000381 magnetization
augmentation part 54.0197416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8859
0.8859
free energy = -0.227917697124E+04 energy without entropy= -0.227920071230E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1704250E-02 (-0.3667926E-03)
number of electron 1204.0000381 magnetization
augmentation part 54.0206928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
1.0014 1.8700
free energy = -0.227917526699E+04 energy without entropy= -0.227919899883E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5588983E-03 (-0.5140363E-03)
number of electron 1204.0000381 magnetization
augmentation part 54.0212398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
1.9735 0.8037 0.8037
free energy = -0.227917470809E+04 energy without entropy= -0.227919845003E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.9994370E-04 (-0.9218528E-04)
number of electron 1204.0000381 magnetization
augmentation part 54.0210768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
2.2586 0.9579 0.9579 0.7228
free energy = -0.227917460815E+04 energy without entropy= -0.227919835077E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3333128E-04 (-0.5982987E-04)
number of electron 1204.0000381 magnetization
augmentation part 54.0210958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
2.3494 0.8720 0.8720 0.9344 0.9344
free energy = -0.227917457482E+04 energy without entropy= -0.227919831479E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6263625E-05 (-0.7679926E-05)
number of electron 1204.0000381 magnetization
augmentation part 54.0210958 magnetization
free energy = -0.227917456856E+04 energy without entropy= -0.227919831125E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.5071 2 -89.9756 3 -90.3022 4 -88.6695 5 -89.6422
6 -88.9031 7 -90.0147 8 -89.2641 9 -89.2527 10 -88.8397
11 -89.0580 12 -88.8657 13 -89.4099 14 -88.7352 15 -88.5786
16 -89.8745 17 -89.9178 18 -90.1504 19 -91.0086 20 -89.6093
21 -88.6462 22 -89.4831 23 -89.0127 24 -88.2017 25 -90.1279
26 -89.0516 27 -89.3000 28 -90.0680 29 -89.1249 30 -89.1732
31 -87.6916 32 -89.1447 33 -89.3297 34 -89.1660 35 -90.0091
36 -88.8416 37 -88.5581 38 -89.2888 39 -87.9709 40 -90.6603
41 -91.3684 42 -90.9632 43 -90.1167 44 -89.0173 45 -89.8814
46 -89.2247 47 -90.1265 48 -88.5632 49 -90.5031 50 -89.1562
51 -88.8995 52 -89.3265 53 -88.5655 54 -89.3569 55 -89.4576
56 -89.2782 57 -89.2280 58 -88.9685 59 -89.0377 60 -89.3969
61 -89.4706 62 -89.4793 63 -89.7137 64 -89.7781 65 -88.0688
66 -90.4171 67 -90.2058 68 -89.3157 69 -89.8201 70 -54.0438
71 -54.2583 72 -52.8407 73 -53.4148 74 -52.8503 75 -53.3210
76 -53.0856 77 -53.0677 78 -54.7403 79 -52.7270 80 -52.9669
81 -53.3683 82 -53.2314 83 -52.9014 84 -52.8512 85 -53.0842
86 -53.1971 87 -52.2568 88 -52.4865 89 -53.6611 90 -53.0891
91 -52.8116 92 -53.3862 93 -51.8898 94 -53.3902 95 -54.2111
96 -52.8675 97 -53.4301 98 -53.1164 99 -53.3619 100 -53.2772
101 -54.3920 102 -53.1388 103 -53.0864 104 -53.1449 105 -53.3680
106 -53.3399 107 -52.5717 108 -52.8692 109 -52.7201 110 -52.5341
111 -53.1356 112 -52.4113 113 -51.5872 114 -54.5237 115 -52.8399
116 -53.7406 117 -53.1819 118 -52.6583 119 -53.3502 120 -52.8693
121 -52.7869 122 -53.1514 123 -52.6595 124 -53.1184 125 -52.6298
126 -53.6030 127 -53.3868 128 -54.0695 129 -75.3021 130 -75.0358
131 -75.3046 132 -75.4258 133 -75.0670 134 -75.3734 135 -74.9157
136 -75.2302 137 -75.7027 138 -76.5149 139 -75.1739 140 -74.9365
141 -75.5652 142 -75.5561 143 -74.6224 144 -75.6679 145 -75.9622
146 -75.6514 147 -75.9649 148 -77.2705 149 -76.0702 150 -75.5444
151 -75.5250 152 -75.3355 153 -75.1261 154 -75.2192 155 -75.5360
156 -75.5355 157 -75.2776 158 -75.6336 159 -75.5669 160 -75.4386
161 -74.3938 162 -75.1608 163 -71.5322 164 -74.4259 165 -74.9936
166 -74.9884 167 -75.3306 168 -74.8403 169 -75.4046 170 -75.0098
171 -75.2435 172 -74.8883 173 -75.2495 174 -74.9370 175 -75.1446
176 -75.1296 177 -74.6734 178 -73.5308 179 -76.0678 180 -76.0082
181 -76.1086 182 -77.2620 183 -75.6534 184 -75.5288 185 -75.2043
186 -75.4058 187 -75.1042 188 -75.3949 189 -74.1601 190 -75.8406
191 -76.4957 192 -75.7208 193 -74.8972 194 -75.4974 195 -75.0242
196 -75.4047 197 -75.4761 198 -75.4127 199 -75.4956 200 -75.3626
201 -75.2695 202 -75.1194 203 -75.4714 204 -75.4023 205 -75.4224
206 -75.3595 207 -75.1695 208 -75.6232 209 -75.5759 210 -75.3782
211 -75.4222 212 -75.5140 213 -75.3706 214 -75.3173 215 -75.5349
216 -75.1727 217 -36.7787 218 -35.8214 219 -35.1491 220 -36.9718
221 -35.7634 222 -37.0650 223 -35.1634 224 -35.0559 225 -35.4564
226 -34.9186 227 -33.9832 228 -35.3060 229 -37.6365 230 -35.2219
231 -35.4230 232 -35.4059 233 -36.6557 234 -36.6379 235 -35.6066
236 -36.0185 237 -35.4089 238 -37.6540 239 -37.9902 240 -36.9188
241 -37.1731 242 -36.7136 243 -37.0822 244 -37.0148 245 -37.0259
246 -36.5746 247 -36.8085 248 -37.2179 249 -37.0803 250 -36.5676
251 -36.8894 252 -36.9144 253 -37.0827 254 -36.1996 255 -36.1434
256 -36.8672 257 -36.9918 258 -36.4505 259 -37.1383 260 -36.0876
261 -37.3475 262 -38.0785 263 -36.8674 264 -37.2423 265 -36.9868
266 -37.1087 267 -37.1668 268 -37.0062 269 -36.8397 270 -37.2113
271 -37.2968 272 -36.9463 273 -37.7300 274 -37.9435 275 -36.9670
276 -37.1836 277 -36.8246 278 -37.2257 279 -36.9476 280 -37.0508
281 -36.4983 282 -36.6155 283 -37.2362 284 -37.0780 285 -36.7376
286 -36.8106 287 -36.8275 288 -37.1062 289 -36.1724 290 -36.6278
291 -36.8815 292 -36.9900 293 -36.3546 294 -37.0662 295 -36.1202
296 -37.4092 297 -38.2303 298 -36.9101 299 -37.1120 300 -36.9271
301 -37.1177 302 -37.2807 303 -37.0057 304 -36.9994 305 -37.1671
306 -37.4054 307 -37.1588 308 -36.5650 309 -36.5462 310 -36.6567
311 -36.7730 312 -36.7185 313 -36.7947 314 -36.5969 315 -36.6169
316 -36.6580 317 -36.3268 318 -36.1924 319 -36.5104 320 -37.0626
321 -36.9671 322 -37.1434 323 -36.3366 324 -36.4372 325 -36.4020
326 -35.5408 327 -35.5253 328 -35.5187 329 -37.6860 330 -38.0641
331 -38.0255 332 -36.8568 333 -36.7194 334 -36.8380 335 -37.5638
336 -37.4404 337 -37.1861 338 -37.1298 339 -37.1300 340 -37.2952
341 -36.4964 342 -36.5866 343 -36.4627 344 -37.1615 345 -37.2095
346 -37.2494 347 -36.6522 348 -36.6697 349 -36.6208 350 -36.6859
351 -36.5954 352 -36.5373 353 -36.9979 354 -36.9442 355 -36.9189
356 -36.5444 357 -36.6430 358 -36.4980 359 -36.8458 360 -36.8574
361 -37.0025 362 -36.4320 363 -36.5208 364 -36.4979 365 -37.3943
366 -37.5935 367 -37.5255 368 -37.1351 369 -37.2038 370 -37.3229
371 -39.2212 372 -36.7002 373 -36.9938 374 -39.7599 375 -39.5571
376 -38.9436 377 -39.7234 378 -36.3330 379 -36.4903 380 -36.2052
E-fermi : 0.7949 XC(G=0): -7.1998 alpha+bet : -6.6573
Fermi energy: 0.7948780282
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -20.6481 2.00000
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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
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5208.53583 -8318.30631 -4998.63303 652.07228 -1722.90143 932.45380
Hartree 12998.09955 10469.18529 12471.83935 419.56840 -1725.49474 431.49716
E(xc) -4966.41464 -4968.09334 -4965.16235 1.45925 0.60357 1.55180
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Kinetic 19035.21848 19119.08807 18896.72532 -20.38234 -37.18532 -116.93338
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -198.4741707 -162.5659291 -229.3576896 3.3274491 9.8187951 -35.9340234
in kB -63.0412651 -51.6357458 -72.8507838 1.0568962 3.1187396 -11.4137083
external PRESSURE = -62.5092649 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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-.192E+02 0.151E+02 0.255E+02 0.288E-12 0.405E-12 0.885E-12 0.192E+02 -.151E+02 -.254E+02 0.447E-01 -.443E-01 0.461E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72389 1.48191 17.07082 0.000823 -0.008367 0.000137
4.52953 1.47304 6.60231 0.019348 -0.008655 0.001450
16.87736 4.72613 0.72726 -0.003343 -0.005362 0.012093
5.34887 4.12207 5.06789 0.005753 0.000853 0.002635
1.72222 1.81350 9.01022 -0.007497 0.001458 0.011389
4.85612 1.79490 13.46828 -0.004488 0.010255 0.006641
1.66710 4.66843 10.61728 0.009721 -0.002580 -0.007770
4.65615 4.61610 12.00432 -0.025890 -0.003348 -0.002312
0.34665 7.88808 17.00273 -0.005038 0.007273 -0.012292
4.36158 7.13231 6.16076 0.025287 0.003119 -0.007547
1.17068 10.23115 2.23216 0.004688 -0.003009 -0.019028
4.21630 9.48861 3.76890 -0.025756 -0.005370 0.005679
1.49820 6.44496 7.94184 -0.013719 -0.005791 -0.008202
4.99060 6.83582 14.43981 0.003984 -0.006202 0.000376
5.11252 9.97633 13.87158 -0.004023 0.001326 0.003018
1.38344 13.25101 0.05512 -0.016464 -0.001226 0.001338
4.51136 13.77479 7.06525 0.017572 0.004597 -0.007074
1.69331 15.88386 2.19939 0.019424 -0.002122 0.004463
4.14434 15.98110 4.66140 -0.028742 0.009166 0.004042
1.49543 14.59281 7.98133 -0.026160 -0.001605 0.013305
4.47130 13.02155 14.80032 0.020472 -0.003220 0.004444
1.63888 16.18332 10.72757 0.009480 0.007888 0.008925
4.67754 15.86195 12.38759 -0.028456 0.004287 0.014000
6.94280 2.10347 15.71538 -0.011925 -0.008774 -0.011678
10.00095 1.59659 6.56435 0.011309 0.014875 -0.004902
7.07020 5.23336 2.95988 0.017956 -0.007498 0.011097
9.75779 4.05919 4.30076 -0.005319 0.006521 0.011850
7.28991 1.45421 8.45070 -0.034326 0.010598 -0.002604
9.91452 2.04003 14.64857 0.025506 0.009133 0.002622
7.54808 4.33663 10.01480 0.000493 0.001575 -0.008079
9.83522 4.37471 12.46245 -0.037514 0.029431 0.020656
7.22700 7.00135 0.34579 -0.015794 0.001150 0.004861
10.00466 7.34710 5.68405 0.014704 0.001784 0.009180
6.99688 9.88798 2.03419 0.029065 -0.003757 0.014446
9.75167 10.16983 3.91330 -0.024520 -0.004801 0.003625
7.67019 6.85590 7.92089 -0.011247 0.004113 0.008993
7.66896 11.17411 11.34019 0.016953 0.008277 -0.011900
10.30043 11.37128 12.89311 -0.013105 -0.028643 -0.013974
7.23007 12.18797 16.62566 -0.032189 0.008247 -0.009524
10.26377 13.24448 6.61336 0.029024 -0.006021 0.004092
7.12861 15.96798 3.34993 -0.087749 0.002460 -0.026426
10.00091 15.98210 4.72463 -0.018981 0.000020 0.002871
7.49286 13.64158 8.63751 -0.023292 0.000101 -0.006477
10.27005 13.78836 14.80110 0.017774 -0.001361 0.015604
7.38807 16.13954 10.62421 0.010063 -0.003208 -0.008515
9.61705 16.50486 13.04247 -0.018205 -0.005194 -0.009612
12.37977 1.15499 16.74933 -0.010607 0.016132 0.020985
15.98981 1.31243 7.56989 0.027205 0.005432 0.002625
14.07574 3.25378 1.52188 0.002109 0.003038 0.005898
15.39842 2.99029 4.69222 -0.006040 0.012696 -0.001279
12.93757 1.79908 8.99687 -0.013743 0.003100 -0.002190
15.49676 0.15167 15.61865 0.024409 0.006857 -0.001454
13.05549 3.86792 11.46835 0.020955 0.005095 0.000841
15.92959 5.01618 12.30902 -0.003722 -0.006406 0.010969
13.30922 8.01969 17.00005 -0.045551 -0.007922 -0.020892
17.01394 5.51716 5.62241 -0.019603 0.010480 0.019691
12.14175 10.55594 1.56747 0.018688 0.018582 -0.012050
16.80991 10.30120 5.20628 -0.008127 -0.005669 0.006156
15.33246 8.17072 14.43075 0.017652 -0.000100 -0.014034
12.38963 12.14029 11.13008 0.022929 -0.003281 0.005276
14.96132 11.26815 12.97582 0.003533 0.014891 -0.009728
12.67214 13.57299 16.86095 -0.014414 0.002328 0.001253
16.05601 13.07390 6.83925 0.003993 0.000522 -0.003772
11.96018 16.26196 2.04800 0.025739 -0.001439 0.006840
14.37125 13.41669 4.34676 0.003156 -0.002125 0.021679
13.19800 13.25542 8.52380 -0.020643 0.002918 -0.010722
15.70536 13.27985 15.31409 0.024325 -0.010738 0.004654
13.66693 15.77200 10.71622 0.038213 -0.001952 -0.005666
16.21755 15.95166 12.77889 -0.020189 -0.011911 0.000220
1.37470 0.57028 1.55776 -0.005253 -0.001695 0.014071
0.90926 3.41833 0.01777 -0.021158 -0.008637 -0.012821
4.05116 5.43196 5.38630 -0.000757 -0.009587 0.041469
3.24715 2.14773 7.88126 -0.007935 -0.009154 -0.006803
5.84715 5.02227 10.59756 0.007791 0.005841 0.018715
17.05271 9.11982 1.29685 0.013637 -0.010256 0.020782
2.78998 9.21233 2.50262 0.006116 0.002184 -0.011462
2.84871 7.57029 7.27620 0.001128 -0.013231 -0.005799
17.16541 8.39260 9.22710 0.009338 0.012317 -0.009807
4.02584 11.55732 13.56847 0.003259 -0.000749 0.004866
6.47948 10.12078 12.46056 0.012125 0.009099 0.003650
16.99182 8.50738 15.32010 0.010308 -0.015168 -0.017185
1.45903 12.03076 1.55987 -0.019980 0.008652 -0.002809
4.86164 14.80660 14.01285 -0.023439 0.004228 0.003405
3.17557 15.33340 11.37901 0.005444 0.001216 -0.004996
3.09324 12.98278 16.25809 0.006001 -0.013055 -0.016287
10.50568 5.76032 4.74493 -0.011617 0.006757 -0.017392
11.55609 4.95949 11.76028 0.014393 -0.006950 -0.008862
8.60426 2.92307 15.62330 -0.003316 -0.010399 -0.019170
10.17557 11.45910 5.59398 -0.010746 0.002737 0.015253
5.84316 7.27833 7.41425 -0.007020 -0.012255 0.010211
6.54888 6.75178 15.65368 0.002852 0.006514 -0.000507
6.92547 12.26126 9.88355 -0.006061 0.022100 0.015185
8.86343 12.88091 15.57407 -0.003442 -0.002106 0.011319
15.86642 1.43957 5.65621 0.029173 0.004772 -0.011937
15.30409 2.54543 2.77488 0.004219 0.004936 -0.017812
14.69881 2.32201 8.46449 0.003660 0.006009 -0.016942
11.67787 2.01773 7.45419 0.006444 -0.012770 -0.009559
12.73785 0.12773 9.94470 0.004800 0.014350 0.023635
15.44168 6.33461 13.71751 -0.007921 0.004930 -0.018070
13.62180 0.37010 15.58230 0.007062 0.004074 0.005370
11.78976 6.99205 7.72434 -0.017753 -0.024023 -0.027028
14.72155 9.39864 13.09735 0.009256 -0.003083 -0.006073
11.79701 11.93531 0.29152 -0.006544 0.022962 0.001540
15.61204 14.26856 5.49380 0.021943 0.018488 -0.014343
12.65384 14.64817 1.31492 -0.011934 -0.007924 -0.004390
16.44312 14.38548 13.87399 -0.013492 -0.018948 -0.005948
6.82675 4.16507 6.16750 0.000833 0.007838 0.019849
3.51664 2.11635 14.69939 0.023763 0.004591 0.017395
3.47951 6.39516 15.43154 0.018203 0.003098 0.023837
4.76529 9.80108 15.73677 -0.003960 0.004411 -0.004623
1.40744 15.81621 6.58605 0.012164 -0.013602 -0.014025
7.10942 6.82680 3.87671 0.028882 0.002258 0.006642
7.69949 10.48025 15.88902 -0.029029 -0.009089 -0.015607
7.42482 15.85094 1.56637 0.041943 -0.010435 0.009085
15.59423 16.72326 8.11462 0.025512 -0.010033 -0.009526
13.08585 4.75170 1.89026 -0.013733 -0.038218 0.016621
15.95619 16.00270 16.87086 -0.000723 0.002691 0.004076
13.38705 2.60534 12.80422 0.007279 -0.011549 -0.008127
0.57287 6.59204 4.23986 0.045012 -0.025588 0.002992
15.21271 9.39327 4.91681 -0.003214 -0.014357 0.045562
11.08390 13.47043 10.80745 -0.002368 0.038273 0.041495
15.24858 13.01893 2.74191 0.022096 0.027599 0.009434
12.88707 15.26693 12.33682 -0.013019 0.005213 -0.001956
4.44131 11.95420 6.76487 0.050888 -0.000018 -0.011838
8.17226 8.20973 9.08320 -0.047500 0.002396 0.022691
13.26499 17.02575 3.14645 0.021696 0.003305 -0.024630
13.77351 3.77607 5.15554 0.006476 0.011074 0.016969
11.45447 6.90354 15.38928 0.022438 0.011438 -0.014425
4.68778 2.62446 5.42630 0.018723 -0.014813 0.013011
5.79640 4.27468 3.46132 0.022599 -0.009995 -0.001183
0.38548 1.69959 8.05116 -0.014665 -0.005667 -0.007529
1.85183 0.52122 10.03332 -0.010228 0.001310 -0.018106
4.81436 3.01564 12.36865 0.009566 0.000162 0.001164
1.55832 3.14579 9.99650 -0.003049 -0.010301 -0.002803
5.02091 5.61592 13.27104 -0.002717 0.000937 -0.005938
3.02154 4.80987 11.55952 0.006825 -0.007504 -0.004885
16.37326 1.39830 16.35927 0.004940 -0.003408 0.008070
16.82583 6.26762 0.14036 -0.006209 0.001641 0.004619
4.34285 8.27328 4.91536 -0.006483 -0.004496 -0.001802
5.64719 9.69478 2.99012 -0.002303 0.000149 0.009360
0.98141 5.35867 6.79893 -0.002694 -0.009062 -0.013280
1.89952 5.69318 9.33987 0.010872 -0.015170 -0.009185
4.82452 8.28741 13.60456 0.014603 -0.002303 0.005945
0.11800 7.35391 8.20347 0.005471 -0.007586 0.007813
4.30967 14.65712 5.62983 0.005110 -0.006301 0.008953
1.66332 14.75355 0.95802 -0.002339 0.002507 0.001914
4.10773 0.13661 5.65862 -0.000043 -0.000359 0.010464
5.63998 16.05935 3.86217 0.058805 0.000534 -0.020385
3.02728 15.90920 3.39453 -0.000145 -0.000572 0.007465
3.11893 14.09670 7.96486 -0.019136 0.005384 0.013150
0.26648 13.47401 7.69590 -0.005276 0.013308 -0.006105
1.15687 15.18687 9.47802 -0.002087 -0.015348 -0.005936
4.61863 0.32188 12.78260 0.007751 -0.000976 0.006108
5.96801 15.72081 11.32887 0.018993 -0.003000 -0.007697
17.06950 13.16094 16.38914 0.004833 -0.003589 -0.001727
9.68826 2.88625 5.52525 0.010783 0.000200 0.007503
8.40955 4.29456 3.36099 0.012580 0.009249 0.010648
8.66757 1.34727 7.51449 -0.004190 -0.011463 -0.001290
5.96281 1.23690 7.44117 0.002567 0.002116 0.011412
7.27766 0.30246 9.62749 -0.002449 -0.002279 0.016656
10.22086 2.87007 13.26079 0.012133 -0.017489 -0.014344
7.24840 2.90293 9.19865 -0.002978 -0.005699 0.007941
9.21535 5.39245 13.48877 -0.001761 -0.031349 -0.021261
8.77757 4.11275 11.08314 0.006574 -0.001917 0.002265
6.31929 1.79432 14.21418 0.015055 0.002269 -0.003115
6.88409 5.68332 1.36519 -0.001628 -0.009952 0.003186
9.86415 8.69238 4.70468 -0.003170 0.007715 0.004792
7.04399 8.42632 1.18915 -0.000803 0.001663 -0.000273
10.93056 10.34109 2.72313 -0.010279 0.000352 0.004345
8.29971 10.10293 3.11617 -0.002019 -0.007404 -0.007591
8.68602 6.97957 6.60571 -0.002926 -0.001077 -0.017661
7.90262 5.44254 8.78537 0.012751 -0.014265 -0.000020
10.17480 10.04807 13.85597 -0.012120 0.014160 0.010682
10.90619 12.62305 13.75629 0.002151 0.022471 -0.012046
11.37370 10.95447 11.68975 0.001362 -0.005743 0.000172
8.85070 11.87132 12.28298 -0.010333 -0.005834 -0.000817
8.85726 6.92886 0.07911 -0.002481 -0.010448 -0.039137
6.88415 11.19816 1.10360 0.019293 0.008812 0.010343
10.29713 14.61407 5.59676 -0.001814 0.006096 0.000843
10.21653 0.20520 5.60042 -0.001452 -0.001870 -0.006172
10.70685 16.02893 3.21347 -0.023185 -0.003750 0.007460
8.32709 15.92995 4.38441 0.069079 -0.002843 0.053298
8.85926 13.37182 7.60988 0.003274 0.002370 -0.006117
6.04856 14.02358 7.75984 -0.002477 -0.005275 0.006220
9.83265 15.09491 13.86679 -0.004320 0.013761 -0.002582
7.85992 14.92429 9.60476 0.005342 0.014270 0.000318
9.39288 0.52852 14.17555 -0.002814 -0.020298 -0.005799
8.45176 16.36952 11.86593 0.007846 -0.001816 0.012355
5.84658 12.65283 15.64869 0.012872 0.003098 0.000065
11.65301 0.18877 0.78964 -0.005713 0.011558 0.004261
13.23959 2.28701 0.52391 -0.009275 -0.014321 -0.010387
16.63035 4.08121 4.91399 0.007413 -0.012141 -0.003368
12.66807 3.04338 10.07079 -0.006155 -0.008485 0.004852
0.24123 5.11283 11.39301 0.006308 0.004317 -0.002401
14.55920 4.73340 11.38233 0.011535 -0.000201 0.006365
11.22386 1.80439 15.75914 -0.005221 -0.009348 -0.005496
14.28780 7.45248 1.01289 0.049142 -0.047640 -0.021770
12.46807 9.25621 0.57632 -0.000339 -0.008400 0.003485
16.46121 11.67448 6.06834 0.008084 0.008532 0.009634
0.43512 10.55308 3.71695 0.004621 0.014236 -0.004577
15.62993 6.13577 6.27388 -0.002247 -0.041803 -0.021817
11.24890 7.79542 6.67597 0.011708 -0.002439 0.007226
15.32874 11.88551 14.47927 -0.007493 0.000127 0.003855
16.31567 11.55353 12.05148 0.000468 -0.014730 0.071715
13.70186 12.04472 12.17918 0.004355 -0.004477 0.005793
14.17486 8.35753 15.63813 -0.009963 0.007488 0.001320
12.25525 6.83240 16.58186 -0.020146 -0.000920 0.009662
14.61277 12.93990 7.69871 -0.001174 -0.003370 0.001145
11.76762 13.33788 7.53029 -0.005523 0.003947 -0.000812
13.00056 11.98779 9.58095 0.014230 -0.005459 -0.011599
13.55625 14.60585 9.46177 -0.000024 0.015746 0.003093
15.92730 17.08582 13.99830 -0.003367 0.011214 0.000729
0.52103 16.24123 11.96225 -0.003034 0.002788 -0.001440
15.19641 16.00713 11.44112 -0.007741 -0.001956 -0.007057
14.25732 13.51691 16.19016 -0.000916 0.011654 0.003263
11.61024 14.18639 15.73775 -0.019917 -0.008130 -0.014545
16.93428 4.80606 2.20608 -0.015187 0.004800 0.006176
1.68174 0.97133 16.07065 0.010562 -0.001456 -0.012974
3.94663 10.74356 4.50005 -0.011307 0.003739 0.011308
0.24055 8.00869 10.19228 -0.013411 -0.006357 -0.002705
1.80299 7.63807 17.05087 -0.008935 -0.002215 -0.021409
16.13429 8.77217 9.20862 -0.003067 0.000305 0.020749
7.03709 0.80881 16.46871 -0.009372 -0.006636 -0.014271
5.97689 2.96706 16.46916 -0.011133 0.005731 0.006509
10.73409 3.42473 3.36515 0.008560 0.001297 -0.014005
8.39381 10.11202 10.60625 0.009588 0.002934 -0.017690
7.05575 13.36350 0.43337 -0.023526 0.001518 0.004527
10.83200 16.87010 12.30071 0.006542 -0.005910 -0.027748
15.38739 4.13052 0.50557 0.008944 0.000684 0.005671
16.15950 3.80453 13.15035 -0.020908 0.001227 -0.001754
0.62211 9.54576 6.01915 -0.016791 0.005452 -0.013725
13.35839 10.76331 2.39788 -0.015686 0.003644 -0.020582
12.18301 7.65914 8.50623 -0.019334 0.012318 -0.017550
12.62297 6.37157 7.34978 -0.008977 0.016995 -0.019442
13.18358 14.29864 4.15284 0.004931 0.004368 0.013567
0.56259 15.53709 3.10058 -0.005965 -0.005022 0.028061
13.82745 12.16516 4.94676 -0.010665 -0.007114 0.015198
0.92274 1.01890 2.46447 -0.010223 -0.009429 0.004131
1.87587 3.64452 0.50784 -0.004953 -0.004206 -0.011712
3.28342 4.96658 6.02681 0.001218 0.010291 0.006198
2.83051 3.00577 7.31407 0.014423 -0.004295 0.004085
6.03481 6.10582 10.71923 -0.001506 -0.000599 -0.005441
16.24600 9.78484 0.94033 0.004514 0.009395 0.014610
2.43097 8.17345 2.62618 -0.002651 -0.000272 0.009870
2.26515 8.29965 6.68128 0.009572 -0.000040 0.006493
2.95125 11.35485 13.73028 0.004010 0.002522 0.020059
5.84818 9.61213 11.69500 0.018807 0.003625 0.006053
0.64832 8.18225 14.59375 -0.002302 0.001872 -0.000872
0.86657 12.59210 2.30544 -0.008796 -0.014251 -0.000063
5.93673 14.88052 14.27078 -0.001538 0.012494 -0.022850
2.75048 14.46127 11.91208 -0.013488 0.012121 0.004326
3.15330 11.88415 16.41127 -0.004676 0.001737 -0.003024
10.77224 6.10312 3.72388 0.011976 -0.004341 0.002448
11.34930 5.49358 10.81510 0.019477 0.001373 -0.006471
8.50422 3.90793 15.11783 0.014511 -0.002024 -0.000144
11.22471 11.11978 5.70629 0.009159 -0.007209 -0.024873
5.89465 8.38294 7.52744 -0.001642 0.001511 -0.005892
6.86864 5.69792 15.50984 -0.000976 -0.005729 -0.002793
6.46149 11.45999 9.27284 0.009077 -0.007609 0.006457
9.44408 11.94600 15.68810 -0.006409 0.006916 -0.008874
16.83720 1.09218 5.25601 0.001023 0.002615 -0.018415
15.22923 1.45141 2.70750 0.000182 -0.005812 0.006320
14.60645 3.34764 8.07043 0.007367 0.009279 -0.000767
12.36881 1.81841 6.60974 0.007069 -0.005818 0.004432
11.99573 16.72702 9.33348 0.003940 -0.012252 0.006711
15.95875 5.83349 14.56307 -0.009144 -0.001646 -0.011217
13.40688 0.90450 14.64109 0.026723 0.000718 -0.006304
13.63034 9.21222 13.09651 -0.004633 -0.006126 0.026659
11.63442 11.36080 16.51882 0.012260 -0.006565 -0.001037
15.17536 15.18436 5.91291 -0.005734 -0.004771 0.006602
12.41676 13.89108 2.08371 -0.012624 0.003992 0.001213
16.73655 13.56300 13.19343 0.008178 0.009464 0.002022
2.38117 1.04236 1.51953 0.003284 0.006296 -0.025053
1.10047 3.64908 16.09525 0.012996 -0.007246 0.005914
3.54329 5.62504 4.42599 0.014488 -0.000418 -0.005619
3.95665 2.61595 8.59420 -0.016559 0.002330 -0.003141
5.25928 4.94389 9.66220 0.017916 -0.003192 -0.004012
16.57740 8.53494 2.10566 -0.002936 0.008901 0.001243
3.28152 9.21368 1.50929 0.019453 0.000811 0.008747
3.23428 8.15496 8.13130 -0.015220 0.000212 0.004539
4.11889 11.91663 12.52985 0.022524 -0.003959 0.003418
7.20624 9.32486 12.72268 0.000970 0.003024 -0.017757
17.08660 9.60784 15.39692 -0.005052 -0.000096 0.002006
2.50380 12.22465 1.88081 0.004047 0.007064 -0.020675
4.37731 15.47852 14.75208 -0.016794 -0.010112 0.002036
3.61757 14.89626 10.46450 0.020365 0.013138 0.005088
3.73995 13.36719 17.07561 -0.010708 -0.005558 -0.000204
11.48283 5.51475 5.20512 -0.004227 -0.009713 -0.014283
11.82771 5.74672 12.48677 -0.016663 0.000048 -0.001476
8.94505 3.10290 16.65632 -0.018158 -0.002753 0.010496
9.63799 10.85563 6.35086 -0.005541 0.013459 0.006666
5.31549 6.97376 8.34293 -0.023277 0.002524 -0.005028
7.33592 7.30595 15.10419 0.001383 -0.005314 0.002469
6.05922 12.81889 10.29544 -0.004036 -0.008624 0.014428
8.32925 12.70126 14.61370 0.017702 -0.000603 0.000621
15.14010 0.65331 5.37493 0.002214 -0.006142 0.014377
16.32205 2.77783 2.41475 -0.007368 -0.003271 -0.018829
15.15047 2.46762 9.46672 -0.020810 0.002679 -0.000327
11.61600 3.12536 7.46402 -0.002500 0.003109 0.001489
12.13948 0.48393 10.80773 -0.003302 -0.005259 -0.001919
14.39319 5.97566 13.80796 0.007118 0.011632 0.018780
13.25773 16.49053 15.39090 0.004525 0.000215 0.001607
15.07073 9.01814 12.11992 0.013160 0.014863 0.003286
10.81569 12.37877 0.55963 -0.002280 -0.010439 0.018239
16.49198 14.55668 4.89921 -0.001934 -0.002058 -0.014923
13.72699 14.84563 1.49598 0.002357 -0.007681 -0.027321
0.25256 14.69786 14.29009 0.000860 0.011988 -0.018105
6.51056 4.19518 7.21616 -0.014983 -0.000041 -0.001589
7.39790 3.23958 6.03403 -0.002305 0.000928 -0.011024
7.51165 5.00213 6.00352 -0.004359 -0.001475 -0.011258
3.61972 3.12875 15.11562 -0.011318 0.006461 0.005153
2.52723 2.02665 14.22981 -0.006731 -0.001869 0.007138
3.57497 1.39964 15.52832 -0.017036 -0.003397 0.006486
3.38785 7.04392 16.30912 -0.016724 0.000314 -0.000741
2.55464 6.44585 14.83881 -0.004075 0.002897 0.005267
3.60582 5.36317 15.79554 -0.008653 0.000048 -0.002749
5.20534 8.91033 16.19860 0.000048 -0.001064 -0.008075
4.96355 10.65957 16.37920 -0.005586 0.007215 -0.000874
3.66994 9.63655 15.69535 0.014693 0.001571 0.016284
0.40858 16.21403 6.39664 0.004159 -0.000195 0.016694
2.08912 16.65669 6.75412 0.002424 0.006085 -0.009436
1.71781 15.29286 5.66868 0.014635 0.002969 0.001972
6.24477 7.42118 3.56815 -0.005607 0.008139 0.013848
7.09803 6.73581 4.96477 -0.015819 0.000471 0.004130
7.99973 7.40672 3.59923 0.001127 -0.001662 -0.011880
7.01298 9.68332 16.16451 -0.001082 0.004294 0.011633
7.81569 10.50536 14.79863 0.017316 -0.000338 -0.002991
8.67949 10.19229 16.30097 0.001911 0.002587 -0.011451
7.24434 14.79308 1.22645 0.002703 0.003130 0.006449
6.73542 16.49853 1.00650 -0.002210 0.009551 0.016009
8.46623 16.11567 1.34201 -0.000311 -0.000966 -0.026306
16.20786 15.91392 7.72124 -0.000974 0.009513 -0.007228
15.70670 16.69188 9.20865 -0.015217 0.005274 -0.002095
14.54488 16.49619 7.87728 -0.002221 0.002766 0.012036
12.25113 4.40835 2.52526 0.004291 0.006887 0.001758
13.64474 5.53399 2.41676 -0.000030 0.006291 -0.005795
12.65534 5.17685 0.97064 0.012141 0.004775 -0.003701
17.01730 15.72963 16.83679 -0.004400 0.000537 -0.023143
15.34843 15.09896 16.89543 -0.004777 -0.002980 0.006026
15.75274 16.50929 0.68816 -0.018455 -0.003212 0.000082
14.31172 2.04135 12.61181 -0.002640 0.004177 -0.015422
13.48841 3.09333 13.78577 -0.016698 0.003333 -0.002809
12.53556 1.91473 12.85702 -0.004019 -0.004324 0.014409
0.95324 7.53831 4.64828 -0.006561 0.007896 -0.001962
1.40571 6.08094 3.73585 0.003714 0.005915 -0.012597
16.95750 6.82504 3.52990 -0.003844 0.000974 0.004549
14.59047 9.90548 4.16851 0.009046 0.013644 -0.002094
15.37915 8.36340 4.57295 0.011031 0.007478 -0.003242
14.63335 9.33583 5.85097 -0.007850 0.004567 -0.005304
11.38539 14.37625 10.28146 0.011803 0.000312 -0.003613
10.42137 12.91499 10.12230 0.008357 -0.011510 0.002074
10.47419 13.75744 11.66638 -0.007618 -0.000163 0.002257
15.70704 13.91804 2.30431 0.004733 -0.004395 -0.008563
16.05576 12.31074 2.97390 0.000791 -0.007643 -0.016924
14.60514 12.55162 1.98843 -0.001794 -0.007550 -0.000453
13.44949 14.41679 12.74784 -0.004852 -0.005835 -0.008240
13.06383 16.12744 13.00109 -0.014794 -0.000165 0.000806
11.83116 15.02946 12.37886 -0.009380 -0.002491 0.012916
3.48992 11.65000 6.31212 -0.002836 0.005825 0.008846
5.26180 11.59676 6.12948 0.000048 0.004943 -0.007812
4.52480 11.45677 7.74415 -0.016270 0.000226 -0.000415
9.20138 8.06444 9.44356 -0.000692 -0.008192 -0.021346
8.11850 9.19699 8.60302 0.007082 -0.003629 -0.003142
7.52149 8.22700 9.96888 -0.004014 0.001373 -0.000442
13.36704 16.44619 4.07385 -0.020736 -0.003675 -0.009329
14.24490 17.02645 2.65120 -0.006187 -0.001540 -0.014471
12.99277 0.90667 3.41517 -0.007977 -0.004752 -0.000280
13.70086 3.95102 6.23485 -0.022515 0.001571 0.004861
13.69870 4.75770 4.66699 0.006699 -0.001329 0.001379
12.91399 3.16917 4.83508 -0.002635 -0.007862 0.012860
15.83941 6.68489 7.06133 0.001797 0.039928 0.055797
11.03273 6.33079 8.18077 -0.006972 0.010421 0.008928
0.69845 9.22789 8.95515 0.000818 -0.010143 -0.014191
16.15194 11.86373 11.14763 -0.006998 0.024996 -0.079328
10.15760 9.17289 13.43493 -0.000530 0.003727 -0.003894
9.17683 6.43738 16.43641 0.010167 -0.002414 -0.002411
15.03689 6.92144 0.67502 -0.063248 0.039993 0.018483
10.71248 7.71300 15.46455 0.004408 -0.000902 0.024767
12.08502 7.08760 14.50294 0.013400 -0.003291 0.008433
10.93192 5.94969 15.23165 0.008204 0.000415 0.022209
-----------------------------------------------------------------------------------
total drift: 0.023102 -0.032603 0.069919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.1745685553 eV
energy without entropy= -2279.1983112451 energy(sigma->0) = -2279.18248279
d Force = 0.3732691E-01[ 0.177E-03, 0.745E-01] d Energy = 0.3727268E-01 0.542E-04
d Force = 0.7404928E+00[ 0.621E+00, 0.860E+00] d Ewald = 0.7404777E+00 0.151E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3187351E-03 (-0.6466329E-01)
number of electron 1204.0000372 magnetization
augmentation part 54.0201211 magnetization
free energy = -0.227917489355E+04 energy without entropy= -0.227919877632E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1749140E-02 (-0.2400813E-02)
number of electron 1204.0000372 magnetization
augmentation part 54.0214015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
0.8842
free energy = -0.227917664269E+04 energy without entropy= -0.227920051730E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3628364E-03 (-0.1041119E-03)
number of electron 1204.0000372 magnetization
augmentation part 54.0211526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
1.0629 1.4973
free energy = -0.227917627986E+04 energy without entropy= -0.227920017035E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1130777E-03 (-0.9378648E-04)
number of electron 1204.0000372 magnetization
augmentation part 54.0208648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
1.8192 0.8656 0.8656
free energy = -0.227917616678E+04 energy without entropy= -0.227920007680E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2223109E-04 (-0.1577308E-04)
number of electron 1204.0000372 magnetization
augmentation part 54.0209440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
2.3451 0.9889 0.9889 0.7547
free energy = -0.227917614455E+04 energy without entropy= -0.227920005857E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6227376E-05 (-0.9141074E-05)
number of electron 1204.0000372 magnetization
augmentation part 54.0209440 magnetization
free energy = -0.227917613832E+04 energy without entropy= -0.227920005646E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.5092 2 -89.9792 3 -90.2998 4 -88.6734 5 -89.6432
6 -88.9070 7 -90.0198 8 -89.2659 9 -89.2545 10 -88.8424
11 -89.0596 12 -88.8663 13 -89.4149 14 -88.7365 15 -88.5781
16 -89.8789 17 -89.9242 18 -90.1594 19 -91.0313 20 -89.6056
21 -88.6470 22 -89.4885 23 -89.0161 24 -88.1988 25 -90.1186
26 -89.0539 27 -89.3004 28 -90.0654 29 -89.1185 30 -89.1715
31 -87.6869 32 -89.1490 33 -89.3289 34 -89.1647 35 -90.0082
36 -88.8457 37 -88.5573 38 -89.2901 39 -87.9667 40 -90.6549
41 -91.3662 42 -90.9327 43 -90.1140 44 -89.0103 45 -89.8697
46 -89.2081 47 -90.1217 48 -88.5599 49 -90.5034 50 -89.1539
51 -88.8952 52 -89.3236 53 -88.5630 54 -89.3542 55 -89.4610
56 -89.2768 57 -89.2294 58 -88.9706 59 -89.0395 60 -89.3994
61 -89.4712 62 -89.4797 63 -89.7122 64 -89.7704 65 -88.0703
66 -90.4194 67 -90.2084 68 -89.3120 69 -89.8244 70 -54.0497
71 -54.2570 72 -52.8441 73 -53.4111 74 -52.8466 75 -53.3237
76 -53.0894 77 -53.0653 78 -54.7467 79 -52.7289 80 -52.9618
81 -53.3732 82 -53.2348 83 -52.9041 84 -52.8597 85 -53.0831
86 -53.1952 87 -52.2501 88 -52.4813 89 -53.6598 90 -53.0950
91 -52.8138 92 -53.3850 93 -51.8824 94 -53.3866 95 -54.2120
96 -52.8623 97 -53.4281 98 -53.1093 99 -53.3606 100 -53.2681
101 -54.3944 102 -53.1401 103 -53.0878 104 -53.1459 105 -53.3658
106 -53.3423 107 -52.5761 108 -52.8717 109 -52.7187 110 -52.5321
111 -53.1364 112 -52.4129 113 -51.5829 114 -54.5207 115 -52.8388
116 -53.7397 117 -53.1822 118 -52.6551 119 -53.3480 120 -52.8747
121 -52.7851 122 -53.1494 123 -52.6509 124 -53.1214 125 -52.6345
126 -53.6033 127 -53.3852 128 -54.0753 129 -75.3039 130 -75.0344
131 -75.3140 132 -75.4311 133 -75.0699 134 -75.3786 135 -74.9178
136 -75.2458 137 -75.7101 138 -76.5061 139 -75.1798 140 -74.9205
141 -75.5745 142 -75.5605 143 -74.6232 144 -75.6768 145 -75.9742
146 -75.6558 147 -75.9788 148 -77.2879 149 -76.0940 150 -75.5327
151 -75.5328 152 -75.3371 153 -75.1282 154 -75.1999 155 -75.5489
156 -75.5367 157 -75.2871 158 -75.6113 159 -75.5841 160 -75.4303
161 -74.3841 162 -75.1616 163 -71.5420 164 -74.4275 165 -75.0000
166 -74.9897 167 -75.3309 168 -74.8429 169 -75.3902 170 -75.0243
171 -75.2345 172 -74.8896 173 -75.2560 174 -74.9255 175 -75.1381
176 -75.1391 177 -74.6683 178 -73.5249 179 -76.0514 180 -75.9893
181 -76.0814 182 -77.2342 183 -75.6382 184 -75.5407 185 -75.1899
186 -75.3982 187 -75.0870 188 -75.3952 189 -74.1713 190 -75.8330
191 -76.4968 192 -75.7163 193 -74.8930 194 -75.4894 195 -75.0292
196 -75.4100 197 -75.4725 198 -75.4145 199 -75.4958 200 -75.3544
201 -75.2742 202 -75.1315 203 -75.4733 204 -75.4069 205 -75.4346
206 -75.3485 207 -75.1836 208 -75.6141 209 -75.5883 210 -75.3770
211 -75.4216 212 -75.5122 213 -75.3641 214 -75.3303 215 -75.5260
216 -75.1817 217 -36.7807 218 -35.8172 219 -35.1482 220 -36.9775
221 -35.7644 222 -37.0714 223 -35.1610 224 -35.0475 225 -35.4430
226 -34.9175 227 -33.9774 228 -35.2776 229 -37.6370 230 -35.2275
231 -35.4329 232 -35.4217 233 -36.6477 234 -36.6414 235 -35.6061
236 -36.0102 237 -35.4102 238 -37.6557 239 -37.9897 240 -36.9247
241 -37.1756 242 -36.7142 243 -37.0825 244 -37.0166 245 -37.0279
246 -36.5741 247 -36.8095 248 -37.2240 249 -37.0828 250 -36.5688
251 -36.8944 252 -36.9169 253 -37.0837 254 -36.1945 255 -36.1395
256 -36.8626 257 -36.9944 258 -36.4481 259 -37.1349 260 -36.0830
261 -37.3448 262 -38.0757 263 -36.8631 264 -37.2375 265 -36.9767
266 -37.1122 267 -37.1564 268 -37.0029 269 -36.8411 270 -37.2096
271 -37.2941 272 -36.9535 273 -37.7308 274 -37.9447 275 -36.9647
276 -37.1864 277 -36.8239 278 -37.2278 279 -36.9496 280 -37.0501
281 -36.4972 282 -36.6163 283 -37.2374 284 -37.0803 285 -36.7404
286 -36.8147 287 -36.8311 288 -37.1072 289 -36.1668 290 -36.6181
291 -36.8799 292 -36.9931 293 -36.3528 294 -37.0661 295 -36.1176
296 -37.4003 297 -38.2298 298 -36.9081 299 -37.1065 300 -36.9176
301 -37.1215 302 -37.2683 303 -37.0070 304 -37.0024 305 -37.1695
306 -37.4040 307 -37.1625 308 -36.5708 309 -36.5466 310 -36.6596
311 -36.7786 312 -36.7169 313 -36.7997 314 -36.6016 315 -36.6136
316 -36.6617 317 -36.3272 318 -36.1941 319 -36.5151 320 -37.0617
321 -36.9662 322 -37.1494 323 -36.3308 324 -36.4382 325 -36.4068
326 -35.5420 327 -35.5227 328 -35.5097 329 -37.6861 330 -38.0576
331 -38.0277 332 -36.8636 333 -36.7197 334 -36.8320 335 -37.5668
336 -37.4344 337 -37.1844 338 -37.1309 339 -37.1265 340 -37.2955
341 -36.4961 342 -36.5815 343 -36.4556 344 -37.1588 345 -37.2151
346 -37.2409 347 -36.6515 348 -36.6759 349 -36.6334 350 -36.6804
351 -36.5826 352 -36.5382 353 -37.0028 354 -36.9434 355 -36.9116
356 -36.5372 357 -36.6356 358 -36.4878 359 -36.8402 360 -36.8674
361 -37.0034 362 -36.4313 363 -36.5242 364 -36.5104 365 -37.3910
366 -37.5997 367 -37.5238 368 -37.1363 369 -37.2044 370 -37.3186
371 -39.1859 372 -36.7023 373 -37.0072 374 -39.6985 375 -39.5559
376 -38.9503 377 -39.7804 378 -36.3337 379 -36.4981 380 -36.2053
E-fermi : 0.7816 XC(G=0): -7.1998 alpha+bet : -6.6573
Fermi energy: 0.7816049346
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6401 2.00000
2 -21.2031 2.00000
3 -20.6547 2.00000
4 -20.5134 2.00000
5 -20.5081 2.00000
6 -20.3959 2.00000
7 -20.3336 2.00000
8 -20.2622 2.00000
9 -20.2415 2.00000
10 -20.2028 2.00000
11 -20.1892 2.00000
12 -20.1578 2.00000
13 -20.1348 2.00000
14 -20.1020 2.00000
15 -20.1004 2.00000
16 -20.0709 2.00000
17 -20.0191 2.00000
18 -19.9190 2.00000
19 -19.8703 2.00000
20 -19.8268 2.00000
21 -19.8017 2.00000
22 -19.7712 2.00000
23 -19.7354 2.00000
24 -19.7193 2.00000
25 -19.6933 2.00000
26 -19.6775 2.00000
27 -19.6671 2.00000
28 -19.6336 2.00000
29 -19.6209 2.00000
30 -19.6108 2.00000
31 -19.5795 2.00000
32 -19.5604 2.00000
33 -19.5132 2.00000
34 -19.4769 2.00000
35 -19.4646 2.00000
36 -19.4470 2.00000
37 -19.4191 2.00000
38 -19.3989 2.00000
39 -19.3481 2.00000
40 -19.3247 2.00000
41 -19.3082 2.00000
42 -19.3016 2.00000
43 -19.2820 2.00000
44 -19.2762 2.00000
45 -19.2334 2.00000
46 -19.2266 2.00000
47 -19.1932 2.00000
48 -19.1879 2.00000
49 -19.1804 2.00000
50 -19.1435 2.00000
51 -19.1349 2.00000
52 -19.1212 2.00000
53 -19.1019 2.00000
54 -19.0828 2.00000
55 -19.0621 2.00000
56 -19.0488 2.00000
57 -19.0294 2.00000
58 -19.0239 2.00000
59 -19.0034 2.00000
60 -18.9798 2.00000
61 -18.9661 2.00000
62 -18.9485 2.00000
63 -18.9467 2.00000
64 -18.9334 2.00000
65 -18.9049 2.00000
66 -18.8641 2.00000
67 -18.8591 2.00000
68 -18.8545 2.00000
69 -18.8524 2.00000
70 -18.7948 2.00000
71 -18.7873 2.00000
72 -18.7777 2.00000
73 -18.7642 2.00000
74 -18.7335 2.00000
75 -18.7069 2.00000
76 -18.6659 2.00000
77 -18.6400 2.00000
78 -18.6269 2.00000
79 -18.6167 2.00000
80 -18.5728 2.00000
81 -18.4843 2.00000
82 -18.3604 2.00000
83 -18.3360 2.00000
84 -18.2891 2.00000
85 -18.0391 2.00000
86 -17.9623 2.00000
87 -17.1788 2.00000
88 -15.1628 2.00000
89 -13.6187 2.00000
90 -13.5458 2.00000
91 -13.2339 2.00000
92 -13.0444 2.00000
93 -12.9522 2.00000
94 -12.8459 2.00000
95 -12.7701 2.00000
96 -12.7363 2.00000
97 -12.7256 2.00000
98 -12.6726 2.00000
99 -12.6208 2.00000
100 -12.5582 2.00000
101 -12.5258 2.00000
102 -12.4825 2.00000
103 -12.4631 2.00000
104 -12.4236 2.00000
105 -12.4030 2.00000
106 -12.3750 2.00000
107 -12.3391 2.00000
108 -12.3140 2.00000
109 -12.2879 2.00000
110 -12.2719 2.00000
111 -12.2309 2.00000
112 -12.2192 2.00000
113 -12.1977 2.00000
114 -12.1442 2.00000
115 -12.1391 2.00000
116 -12.1090 2.00000
117 -12.0994 2.00000
118 -12.0662 2.00000
119 -12.0482 2.00000
120 -11.9973 2.00000
121 -11.9797 2.00000
122 -11.9399 2.00000
123 -11.9178 2.00000
124 -11.9113 2.00000
125 -11.8855 2.00000
126 -11.8678 2.00000
127 -11.8444 2.00000
128 -11.8306 2.00000
129 -11.8247 2.00000
130 -11.7794 2.00000
131 -11.7538 2.00000
132 -11.7299 2.00000
133 -11.7209 2.00000
134 -11.6799 2.00000
135 -11.6225 2.00000
136 -11.6041 2.00000
137 -11.5996 2.00000
138 -11.5819 2.00000
139 -11.5278 2.00000
140 -11.5129 2.00000
141 -11.4633 2.00000
142 -11.4118 2.00000
143 -11.3937 2.00000
144 -11.3140 2.00000
145 -11.1596 2.00000
146 -11.0549 2.00000
147 -11.0484 2.00000
148 -10.6253 2.00000
149 -10.4775 2.00000
150 -10.3787 2.00000
151 -10.1401 2.00000
152 -10.0904 2.00000
153 -10.0594 2.00000
154 -9.8762 2.00000
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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
19.123 26.685 0.002 0.012 -0.014 0.004 0.022 -0.027
26.685 37.242 0.003 0.016 -0.020 0.006 0.031 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.020 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.968 0.001 0.003 14.870 0.002 0.006
0.022 0.031 0.001 7.969 0.001 0.002 14.870 0.001
-0.027 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.439 -3.300 0.131 -1.002 -1.037 -0.053 0.393 0.446
-3.300 1.609 -0.114 0.567 0.844 0.041 -0.211 -0.327
0.131 -0.114 3.278 0.109 -0.267 -0.834 -0.023 0.059
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0.393 -0.211 -0.023 -0.929 -0.292 0.004 0.255 0.123
0.446 -0.327 0.059 -0.296 -1.318 -0.012 0.123 0.415
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5204.04645 -8318.71737 -5000.56229 653.25562 -1721.99476 945.71964
Hartree 12999.96702 10469.51288 12471.83080 420.23659 -1725.51144 433.28384
E(xc) -4966.41534 -4968.08635 -4965.15093 1.45964 0.60066 1.49697
Local -22748.74716-17149.14935-22345.38728 -1039.56244 3500.24129 -1300.64746
n-local -578.17766 -581.63828 -542.68251 -12.38284 -3.85286 8.17483
augment 254.61957 256.67569 245.85128 0.63575 -2.27262 -5.46293
Kinetic 19035.05529 19119.13979 18896.77765 -20.40187 -37.26092 -116.88354
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -198.1078432 -162.6261274 -229.6863938 3.2404484 9.9493435 -34.3186460
in kB -62.9249086 -51.6548666 -72.9551900 1.0292622 3.1602057 -10.9006167
external PRESSURE = -62.5116551 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.042875000 0.058309402 0.000000000 -0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.042875000 0.000000000 17.150000000 -0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.342E+02 -.171E+02 -.138E+02 -.375E+02 0.186E+02 0.182E+02 0.321E+01 -.149E+01 -.441E+01 0.335E-03 -.716E-03 0.155E-03
-.250E+02 -.359E+02 0.106E+02 0.273E+02 0.403E+02 -.128E+02 -.227E+01 -.436E+01 0.219E+01 0.971E-03 -.165E-03 -.144E-03
-.278E+02 0.264E+02 -.387E+01 0.318E+02 -.300E+02 0.496E+01 -.400E+01 0.356E+01 -.110E+01 0.621E-03 0.822E-04 -.220E-03
0.182E+02 0.288E+02 0.213E+02 -.214E+02 -.312E+02 -.250E+02 0.318E+01 0.238E+01 0.378E+01 0.649E-03 -.319E-03 -.303E-03
-.272E+02 0.291E+02 -.255E+02 0.299E+02 -.333E+02 0.276E+02 -.270E+01 0.425E+01 -.208E+01 0.903E-03 -.946E-03 0.690E-04
-.405E+01 -.432E+02 -.338E+02 0.483E+01 0.473E+02 0.371E+02 -.786E+00 -.414E+01 -.328E+01 0.879E-03 -.336E-03 0.852E-04
0.342E+02 -.354E+01 -.287E+01 -.399E+02 0.225E+01 0.315E+01 0.562E+01 0.128E+01 -.266E+00 0.591E-03 -.828E-03 -.478E-04
0.426E+02 0.300E+02 0.157E+02 -.474E+02 -.315E+02 -.180E+02 0.475E+01 0.157E+01 0.228E+01 -.139E-03 0.754E-04 -.167E-03
-.347E+02 0.280E+02 0.278E+02 0.388E+02 -.298E+02 -.310E+02 -.407E+01 0.183E+01 0.322E+01 -.361E-03 0.158E-03 0.667E-04
0.575E+01 0.471E+02 -.483E+02 -.539E+01 -.496E+02 0.530E+02 -.360E+00 0.247E+01 -.473E+01 -.124E-03 -.208E-03 -.192E-03
-.533E+02 -.842E+01 -.299E+02 0.583E+02 0.773E+01 0.317E+02 -.505E+01 0.679E+00 -.180E+01 -.117E-03 -.635E-04 0.117E-03
0.370E+01 -.533E+02 0.141E+02 -.390E+01 0.581E+02 -.165E+02 0.196E+00 -.486E+01 0.231E+01 -.199E-03 -.577E-03 0.178E-03
0.298E+02 -.137E+02 -.449E+02 -.330E+02 0.138E+02 0.493E+02 0.314E+01 -.116E+00 -.441E+01 0.416E-04 -.278E-03 -.256E-03
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0.862E+01 -.454E+02 -.188E+02 -.100E+02 0.504E+02 0.201E+02 0.137E+01 -.500E+01 -.136E+01 0.616E-03 0.536E-03 -.519E-03
0.105E+02 -.222E+02 -.430E+02 -.109E+02 0.231E+02 0.484E+02 0.373E+00 -.947E+00 -.542E+01 0.309E-03 0.982E-03 -.145E-03
0.979E+01 -.532E+02 0.197E+02 -.102E+02 0.582E+02 -.220E+02 0.388E+00 -.490E+01 0.232E+01 -.164E-04 0.788E-03 0.157E-03
0.342E+02 0.183E+02 0.168E+02 -.385E+02 -.212E+02 -.184E+02 0.425E+01 0.291E+01 0.152E+01 0.129E-03 0.869E-03 -.172E-03
0.229E+02 -.575E+02 -.646E+02 -.215E+02 0.619E+02 0.708E+02 -.148E+01 -.443E+01 -.634E+01 0.344E-03 0.871E-03 0.955E-03
0.805E+01 0.238E+02 -.406E+02 -.118E+02 -.271E+02 0.430E+02 0.377E+01 0.334E+01 -.239E+01 0.347E-04 0.869E-03 -.417E-03
-.339E+02 -.595E+02 -.102E+02 0.374E+02 0.638E+02 0.906E+01 -.343E+01 -.429E+01 0.113E+01 -.456E-03 -.253E-03 0.148E-03
-.221E+02 -.261E+01 0.903E+02 0.210E+02 0.518E+01 -.978E+02 0.116E+01 -.263E+01 0.765E+01 -.162E-03 0.180E-03 -.116E-02
0.222E+01 0.102E+03 0.409E+02 -.237E+01 -.110E+03 -.442E+02 0.155E+00 0.757E+01 0.335E+01 0.997E-04 -.555E-03 -.103E-03
-.290E+02 0.487E+02 0.638E+02 0.316E+02 -.529E+02 -.705E+02 -.259E+01 0.412E+01 0.671E+01 0.333E-03 0.521E-03 0.249E-03
-.580E+02 0.478E+02 0.104E+02 0.644E+02 -.523E+02 -.131E+02 -.633E+01 0.444E+01 0.260E+01 -.148E-02 0.959E-03 0.629E-03
0.369E+02 -.318E+02 0.122E+02 -.408E+02 0.359E+02 -.119E+02 0.387E+01 -.414E+01 -.378E+00 0.283E-03 -.255E-03 -.149E-04
-.205E+02 -.302E+01 0.601E+02 0.236E+02 0.392E+01 -.646E+02 -.308E+01 -.904E+00 0.449E+01 -.236E-03 0.228E-03 0.357E-03
0.187E+02 0.429E+02 0.103E+02 -.215E+02 -.478E+02 -.113E+02 0.282E+01 0.495E+01 0.104E+01 0.613E-04 0.652E-03 0.194E-03
-----------------------------------------------------------------------------------------------
-.202E+02 0.155E+02 0.258E+02 -.219E-11 0.711E-13 -.645E-12 0.201E+02 -.155E+02 -.257E+02 0.638E-01 -.416E-01 0.993E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72343 1.48154 17.07092 0.035001 -0.010406 -0.006017
4.53076 1.47237 6.60249 -0.016198 0.017309 0.011679
16.87710 4.72598 0.72795 0.001100 0.009230 -0.007466
5.34939 4.12208 5.06851 -0.006039 -0.004756 -0.018759
1.72132 1.81343 9.01046 0.016273 0.007281 -0.010316
4.85666 1.79524 13.46854 -0.017195 0.004386 0.006575
1.66816 4.66817 10.61706 -0.039967 0.001199 -0.013483
4.65471 4.61602 12.00449 0.021713 -0.003137 -0.013283
0.34643 7.88841 17.00204 -0.010666 -0.011642 0.006212
4.36298 7.13240 6.16036 -0.007153 0.000372 0.008267
1.17098 10.23089 2.23098 -0.002920 0.008589 0.014842
4.21463 9.48820 3.76930 0.031285 0.019563 -0.013042
1.49752 6.44424 7.94147 0.014494 0.004720 -0.011882
4.99110 6.83569 14.43968 -0.010205 -0.010348 0.011037
5.11226 9.97643 13.87168 0.010275 -0.003252 0.000797
1.38245 13.25097 0.05518 0.016948 -0.001734 -0.004543
4.51262 13.77497 7.06480 -0.043784 -0.001204 0.031194
1.69449 15.88382 2.19952 -0.035390 -0.010212 0.013553
4.14248 15.98136 4.66152 0.041611 0.001319 0.016413
1.49413 14.59267 7.98169 0.010484 0.007057 -0.001442
4.47259 13.02132 14.80067 -0.013065 0.002853 -0.011710
1.63971 16.18341 10.72754 -0.028892 0.009666 0.010328
4.67585 15.86203 12.38835 0.047260 0.006277 -0.021277
6.94214 2.10285 15.71444 0.008484 0.015714 0.026243
10.00189 1.59742 6.56390 -0.027878 -0.036215 0.017664
7.07140 5.23314 2.96019 -0.005094 0.000999 0.010540
9.75701 4.05964 4.30122 0.051343 -0.017605 0.008421
7.28776 1.45461 8.45061 0.057320 -0.015822 0.016314
9.91603 2.04007 14.64878 -0.017384 -0.012446 -0.025231
7.54857 4.33646 10.01478 -0.017316 0.005312 -0.004402
9.83357 4.37554 12.46296 0.040848 -0.052652 -0.050741
7.22603 7.00145 0.34598 0.024739 -0.010724 -0.003681
10.00603 7.34749 5.68457 -0.036867 -0.010284 -0.013984
6.99875 9.88791 2.03472 -0.042607 0.004861 0.005297
9.74995 10.16956 3.91356 0.037526 0.007137 -0.001119
7.66941 6.85612 7.92174 0.017576 -0.011802 -0.028278
7.67000 11.17484 11.33985 -0.017900 -0.016251 -0.026893
10.29917 11.37040 12.89279 0.046397 0.024594 -0.010777
7.22844 12.18840 16.62511 0.011318 -0.005986 0.003762
10.26534 13.24420 6.61352 -0.018953 0.019409 -0.010303
7.12605 15.96803 3.34926 0.233869 -0.010964 0.046176
9.99974 15.98204 4.72517 0.022866 0.005768 -0.016934
7.49154 13.64180 8.63722 0.028683 0.007372 0.005166
10.27117 13.78873 14.80194 -0.048524 -0.011125 -0.032486
7.38921 16.13969 10.62412 -0.020408 -0.010733 0.002489
9.61570 16.50441 13.04179 0.053224 0.018113 0.005569
12.37899 1.15618 16.75006 0.014919 -0.029392 0.003294
15.99136 1.31264 7.56994 -0.028092 -0.001985 -0.012122
14.07585 3.25353 1.52198 -0.009437 -0.006319 -0.009042
15.39833 2.99082 4.69215 -0.004277 0.001339 0.001212
12.93685 1.79913 8.99672 0.002919 0.002685 0.000391
15.49797 0.15207 15.61894 -0.018503 -0.003977 -0.013691
13.05653 3.86789 11.46826 -0.003658 0.003547 0.004359
15.92889 5.01574 12.30948 0.035450 0.012045 0.002263
13.30728 8.01867 16.99966 0.039273 0.018380 0.002626
17.01367 5.51712 5.62353 -0.011211 -0.006138 -0.048722
12.14296 10.55701 1.56685 -0.046354 -0.004876 -0.001877
16.80943 10.30072 5.20688 0.004638 0.028192 -0.026944
15.33365 8.17080 14.42983 -0.025308 -0.002653 0.014911
12.39101 12.14040 11.13068 -0.030589 0.001507 -0.020748
14.96086 11.26891 12.97580 0.004907 -0.016930 0.015002
12.67109 13.57329 16.86071 0.014144 0.003772 0.001912
16.05666 13.07430 6.83905 -0.033691 -0.001498 -0.003905
11.96172 16.26219 2.04829 -0.041813 -0.013881 0.008441
14.37140 13.41688 4.34812 0.007483 -0.012981 -0.009373
13.19660 13.25580 8.52336 0.027496 0.002288 -0.003043
15.70670 13.27918 15.31429 -0.021207 0.000810 0.007340
13.66893 15.77202 10.71582 -0.031969 0.003591 0.011505
16.21608 15.95101 12.77870 0.020869 0.005824 0.014831
1.37462 0.57007 1.55812 0.005656 0.005408 0.013291
0.90866 3.41790 0.01743 -0.019118 -0.006533 -0.000479
4.05120 5.43184 5.38758 0.007757 -0.010814 0.004193
3.24700 2.14767 7.88112 -0.011475 -0.036934 -0.007671
5.84729 5.02263 10.59793 0.007058 -0.014467 0.025032
17.05334 9.11981 1.29758 -0.002585 -0.011684 -0.000824
2.79018 9.21252 2.50257 -0.001901 -0.011279 -0.024563
2.84873 7.57014 7.27607 0.008010 -0.033319 -0.003433
17.16566 8.39305 9.22688 -0.005992 -0.009021 0.000519
4.02617 11.55727 13.56882 -0.002752 0.001737 -0.004569
6.47996 10.12092 12.46055 0.011762 0.031817 0.008604
16.99182 8.50677 15.31965 0.016613 0.012350 -0.014771
1.45856 12.03103 1.55959 -0.014955 0.004992 -0.002858
4.86090 14.80665 14.01285 -0.018225 0.001720 0.008872
3.17574 15.33388 11.37902 -0.002486 -0.019995 -0.011449
3.09383 12.98231 16.25761 -0.022274 -0.000812 -0.018338
10.50538 5.76043 4.74444 -0.009742 0.015109 -0.005750
11.55677 4.95944 11.75981 -0.004183 -0.013991 0.007676
8.60409 2.92283 15.62285 0.003881 -0.017376 -0.008413
10.17540 11.45937 5.59448 0.000524 -0.003941 0.012950
5.84301 7.27786 7.41433 -0.009430 0.003776 0.022069
6.54872 6.75191 15.65389 0.012817 -0.004201 -0.013896
6.92533 12.26189 9.88405 -0.007638 0.010757 0.004706
8.86286 12.88060 15.57445 0.018131 0.022347 0.016538
15.86733 1.43984 5.65568 0.010066 -0.003737 -0.005307
15.30387 2.54563 2.77409 0.014709 -0.009484 -0.006121
14.69910 2.32250 8.46403 -0.008447 -0.014098 -0.025426
11.67777 2.01722 7.45410 0.019604 0.010013 -0.017908
12.73805 0.12803 9.94526 0.007052 0.009627 0.014019
15.44159 6.33474 13.71690 -0.003641 0.008898 -0.018360
13.62221 0.37023 15.58227 0.002134 0.009597 0.023542
11.78886 6.99152 7.72307 0.013265 -0.006515 0.028457
14.72186 9.39851 13.09741 -0.005135 0.010344 -0.009483
11.79687 11.93609 0.29144 -0.003895 0.007750 -0.003278
15.61265 14.26892 5.49329 0.015857 0.023863 0.006742
12.65351 14.64788 1.31461 -0.009991 -0.001837 0.002019
16.44279 14.38490 13.87397 -0.013457 -0.004015 -0.001679
6.82647 4.16537 6.16793 0.020621 -0.005310 0.014849
3.51704 2.11663 14.70035 0.009624 -0.003555 -0.012443
3.47972 6.39514 15.43254 0.017273 0.008420 -0.017020
4.76525 9.80125 15.73680 0.009073 0.006870 -0.006582
1.40790 15.81584 6.58559 0.006108 -0.000658 0.006233
7.11036 6.82695 3.87697 -0.008941 0.001842 -0.000613
7.69857 10.47982 15.88845 -0.003095 0.014230 -0.003203
7.42632 15.85058 1.56651 -0.011268 0.008167 -0.000485
15.59502 16.72286 8.11433 -0.004827 0.021132 -0.002879
13.08550 4.75054 1.89066 0.005059 0.000916 0.005647
15.95606 16.00284 16.87087 0.000439 -0.009060 0.006857
13.38721 2.60497 12.80390 -0.004148 -0.003957 0.002261
0.57447 6.59141 4.23971 -0.012016 -0.008734 0.019755
15.21265 9.39294 4.91824 -0.009417 0.000318 -0.002022
11.08376 13.47170 10.80882 0.016376 -0.010733 -0.006382
15.24952 13.01970 2.74188 -0.020713 -0.001424 0.020606
12.88650 15.26703 12.33707 0.005490 0.002227 -0.028605
4.44302 11.95421 6.76448 -0.008361 0.005957 -0.000385
8.17063 8.20969 9.08384 0.001157 0.006610 0.003420
13.26544 17.02571 3.14535 0.018884 0.011963 0.016526
13.77344 3.77652 5.15624 0.003044 -0.006642 0.001481
11.45550 6.90395 15.38928 -0.028076 -0.004881 -0.020872
4.68866 2.62381 5.42682 0.023631 -0.003681 0.005024
5.79734 4.27412 3.46112 0.017918 -0.007105 0.021781
0.38512 1.69936 8.05105 0.018018 0.004913 0.005028
1.85134 0.52133 10.03246 -0.007828 -0.019270 -0.000190
4.81480 3.01566 12.36867 0.001589 0.000182 0.002847
1.55817 3.14540 9.99646 -0.002308 0.001460 0.004636
5.02075 5.61582 13.27058 -0.007335 0.007750 0.006436
3.02160 4.80947 11.55909 0.004464 -0.005452 0.001857
16.37374 1.39812 16.35972 -0.003578 0.001619 0.002165
16.82556 6.26761 0.14058 0.003134 -0.000502 0.004622
4.34254 8.27311 4.91523 -0.005289 -0.010183 0.001666
5.64714 9.69479 2.99056 -0.008781 -0.001564 0.010990
0.98105 5.35838 6.79808 0.015936 -0.009124 0.023386
1.89999 5.69267 9.33916 0.009715 -0.021645 -0.001082
4.82522 8.28724 13.60488 0.010896 0.001404 0.001522
0.11821 7.35365 8.20389 -0.011789 -0.005425 -0.000254
4.30994 14.65687 5.63019 0.004217 0.024486 -0.023130
1.66320 14.75366 0.95809 0.001415 0.002401 0.003475
4.10779 0.13682 5.65923 0.002368 -0.029013 -0.013848
5.64224 16.05942 3.86135 -0.163664 0.006331 0.065997
3.02743 15.90918 3.39501 0.005674 0.000115 0.002031
3.11775 14.09703 7.96566 0.032113 -0.012955 -0.016848
0.26592 13.47448 7.69543 0.001292 0.009606 0.006792
1.15681 15.18642 9.47823 -0.005246 -0.003625 0.011287
4.61897 0.32202 12.78295 0.001169 0.002526 0.008974
5.96880 15.72058 11.32848 -0.029213 -0.000874 0.029265
17.06975 13.16079 16.38905 0.000259 -0.004697 -0.001555
9.68879 2.88616 5.52572 0.004727 0.027641 -0.012561
8.41047 4.29493 3.36170 -0.014483 0.008129 -0.005989
8.66737 1.34668 7.51444 -0.011426 0.002478 0.000647
5.96291 1.23707 7.44171 -0.016516 -0.006362 -0.002350
7.27752 0.30236 9.62826 -0.006374 0.028289 -0.010840
10.22146 2.86945 13.25990 0.005134 -0.004744 -0.002662
7.24828 2.90279 9.19908 -0.010140 0.000811 0.006554
9.21503 5.39140 13.48820 -0.040576 0.032447 0.039845
8.77758 4.11274 11.08300 0.008655 -0.000302 0.007946
6.31973 1.79448 14.21408 0.000247 -0.003307 -0.030021
6.88396 5.68273 1.36555 0.004974 0.001426 -0.003404
9.86400 8.69266 4.70495 -0.002575 0.001872 0.009939
7.04391 8.42646 1.18918 0.005240 -0.006161 -0.001478
10.93013 10.34108 2.72328 0.003032 0.006555 -0.006419
8.29972 10.10256 3.11583 -0.004017 -0.008799 0.000726
8.68581 6.97948 6.60481 -0.012956 0.003246 0.016153
7.90326 5.44202 8.78519 0.008528 -0.002616 -0.003453
10.17424 10.04863 13.85650 -0.014255 -0.032125 0.001517
10.90633 12.62372 13.75537 -0.015623 -0.004409 -0.017644
11.37403 10.95397 11.68944 -0.005222 0.006575 0.009907
8.85029 11.87081 12.28288 0.003100 0.008633 0.008288
8.85720 6.92852 0.07746 -0.041646 0.015577 0.010621
6.88504 11.19849 1.10420 0.020581 -0.001096 0.012407
10.29706 14.61447 5.59671 0.012940 -0.030685 0.027340
10.21647 0.20506 5.60008 0.007929 0.030657 0.015570
10.70585 16.02875 3.21360 0.019547 0.002163 -0.016463
8.32951 15.92984 4.38627 -0.148476 -0.000489 -0.081103
8.85940 13.37192 7.60962 -0.002558 -0.000938 -0.000228
6.04847 14.02328 7.76019 -0.006590 0.005381 -0.000646
9.83249 15.09540 13.86678 0.001037 -0.014677 0.013051
7.86017 14.92469 9.60454 0.005292 -0.003626 -0.012903
9.39275 0.52782 14.17547 0.004260 0.009864 0.004029
8.45204 16.36939 11.86639 -0.019890 -0.005708 -0.016451
5.84695 12.65305 15.64856 0.010770 0.004703 -0.001264
11.65265 0.18897 0.79021 -0.000362 0.016612 -0.002175
13.23932 2.28650 0.52361 0.006404 0.013007 0.010857
16.63072 4.08073 4.91384 0.012512 0.009159 0.004306
12.66776 3.04317 10.07125 0.000116 -0.007255 -0.004551
0.24146 5.11309 11.39292 0.010416 -0.003037 -0.000036
14.56018 4.73355 11.38283 -0.013995 -0.008428 -0.011070
11.22368 1.80385 15.75895 -0.001172 0.000417 0.000183
14.28913 7.45092 1.01171 -0.171164 0.097789 0.035003
12.46798 9.25597 0.57656 0.000480 -0.006631 0.004717
16.46160 11.67482 6.06877 0.010582 -0.009069 0.000201
0.43537 10.55383 3.71669 -0.005513 0.000837 0.007027
15.62952 6.13437 6.27359 0.011154 0.063608 0.118178
11.24919 7.79506 6.67616 0.006916 0.019327 -0.011088
15.32837 11.88550 14.47940 -0.004885 0.001665 0.010850
16.31607 11.55318 12.05383 -0.023436 0.081402 -0.206956
13.70195 12.04442 12.17932 0.013450 0.001401 0.007913
14.17437 8.35801 15.63810 0.000496 -0.004066 -0.010851
12.25410 6.83247 16.58198 -0.012583 -0.019907 0.023131
14.61275 12.93962 7.69876 -0.005953 0.006994 -0.002458
11.76745 13.33802 7.53032 0.002462 0.003746 0.002618
13.00134 11.98742 9.58017 -0.001866 0.004619 0.016358
13.55625 14.60649 9.46185 -0.001222 -0.006628 -0.014077
15.92724 17.08631 13.99811 0.001592 -0.001068 -0.004728
0.52074 16.24143 11.96237 -0.001177 -0.003916 -0.007738
15.19631 16.00704 11.44103 0.008574 -0.002172 -0.006565
14.25724 13.51749 16.19039 0.006259 0.005826 -0.002623
11.60936 14.18583 15.73721 0.018824 0.005819 0.012653
16.93355 4.80628 2.20632 -0.012736 0.003308 0.013481
1.68241 0.97120 16.06987 -0.004064 0.003426 0.003511
3.94610 10.74376 4.50060 -0.013639 -0.003603 0.008579
0.23986 8.00845 10.19196 -0.005852 -0.002053 -0.000483
1.80255 7.63797 17.04983 -0.006192 -0.000138 -0.021234
16.13424 8.77215 9.20963 0.000402 0.001491 0.012475
7.03664 0.80849 16.46805 -0.010392 -0.008365 -0.013369
5.97627 2.96743 16.46957 -0.000876 -0.005804 -0.004076
10.73462 3.42473 3.36437 -0.009795 0.011874 0.005691
8.39431 10.11208 10.60533 0.006989 0.010276 -0.013316
7.05462 13.36362 0.43363 -0.026239 0.000313 0.001966
10.83253 16.86987 12.29925 -0.022299 -0.012925 -0.010627
15.38782 4.13057 0.50585 0.000587 -0.002118 0.005694
16.15850 3.80463 13.15023 -0.016240 -0.008539 0.006121
0.62123 9.54610 6.01840 -0.001561 -0.006565 0.000512
13.35747 10.76344 2.39679 0.013951 0.009251 -0.001828
12.18199 7.65955 8.50524 -0.020853 -0.004527 -0.027107
12.62274 6.37222 7.34874 -0.007453 0.006413 -0.018149
13.18385 14.29881 4.15349 0.004493 0.003997 0.014436
0.56215 15.53680 3.10205 0.022426 0.002543 0.007631
13.82692 12.16475 4.94751 -0.005396 0.000209 0.011900
0.92209 1.01859 2.46493 -0.001770 -0.011635 -0.002889
1.87528 3.64426 0.50709 -0.000463 -0.004522 -0.005205
3.28315 4.96687 6.02739 -0.003647 0.007136 0.011521
2.83125 3.00543 7.31437 0.004329 0.010479 -0.010868
6.03474 6.10575 10.71898 0.000919 0.014188 -0.001415
16.24643 9.78511 0.94114 0.010078 0.006129 0.015376
2.43085 8.17342 2.62665 0.000255 0.009816 0.004938
2.26575 8.29947 6.68173 -0.000969 0.010890 -0.006648
2.95129 11.35493 13.73127 0.014956 0.006937 0.015274
5.84925 9.61243 11.69551 0.003338 -0.004103 -0.010802
0.64856 8.18220 14.59340 -0.000445 0.001447 -0.000212
0.86594 12.59161 2.30568 -0.005321 -0.014931 -0.001617
5.93642 14.88110 14.26963 -0.007083 0.014841 -0.022018
2.74976 14.46169 11.91238 -0.006037 0.022801 -0.005961
3.15307 11.88420 16.41112 -0.002755 -0.013107 -0.001679
10.77288 6.10300 3.72380 0.008819 -0.002742 -0.004401
11.35028 5.49354 10.81494 0.017196 0.005923 -0.015660
8.50491 3.90778 15.11783 0.010072 0.000772 -0.001745
11.22501 11.11948 5.70508 -0.005727 -0.006451 -0.023616
5.89457 8.38299 7.52717 -0.001861 -0.012033 -0.005344
6.86860 5.69764 15.50969 -0.004294 0.006681 0.002053
6.46201 11.45981 9.27327 0.011006 -0.000397 0.012589
9.44378 11.94635 15.68766 -0.000553 -0.007909 -0.001657
16.83755 1.09221 5.25501 0.006552 0.000866 -0.021502
15.22925 1.45114 2.70780 0.000280 0.006783 0.005898
14.60681 3.34802 8.07040 0.006999 0.015998 -0.005024
12.36944 1.81805 6.60958 -0.002193 -0.002607 0.015969
11.99617 16.72664 9.33403 0.008257 -0.010335 0.009133
15.95814 5.83356 14.56227 0.000162 -0.004524 -0.001261
13.40819 0.90446 14.64096 0.022671 0.002577 -0.009317
13.63014 9.21196 13.09779 0.012797 -0.006597 0.021756
11.63505 11.36060 16.51892 0.008798 -0.000681 0.003760
15.17500 15.18431 5.91330 0.003971 -0.012330 -0.000454
12.41610 13.89114 2.08391 -0.008756 0.007345 -0.003600
16.73699 13.56332 13.19342 0.009519 -0.002600 -0.006764
2.38131 1.04263 1.51833 -0.009883 0.003148 -0.018703
1.10113 3.64877 16.09539 0.006923 -0.005708 -0.002745
3.54418 5.62495 4.42611 0.020175 -0.003730 0.011760
3.95562 2.61589 8.59378 -0.000698 0.009522 0.013435
5.26038 4.94377 9.66242 0.009907 -0.003604 -0.014193
16.57709 8.53517 2.10597 0.001527 0.006674 0.001143
3.28263 9.21371 1.50933 0.015050 -0.001538 0.018850
3.23345 8.15481 8.13129 -0.010915 0.001173 0.011432
4.12000 11.91648 12.52990 0.016929 -0.006926 0.013210
7.20619 9.32512 12.72178 0.014480 -0.008825 -0.008350
17.08637 9.60782 15.39700 -0.006076 -0.017211 -0.001409
2.50373 12.22494 1.87974 -0.001405 0.006804 -0.019463
4.37636 15.47822 14.75237 -0.013161 -0.011988 0.002005
3.61869 14.89675 10.46443 0.012917 0.016975 0.017296
3.73919 13.36678 17.07529 0.002180 0.000728 0.014109
11.48230 5.51439 5.20428 0.004128 -0.013430 -0.008622
11.82688 5.74662 12.48661 -0.010003 0.005696 0.001864
8.94408 3.10270 16.65649 -0.020429 -0.004917 0.001950
9.63755 10.85608 6.35140 0.000145 0.014368 0.006642
5.31419 6.97378 8.34302 -0.016005 0.005655 -0.016214
7.33624 7.30587 15.10411 -0.006597 -0.009385 0.010810
6.05879 12.81864 10.29625 -0.005367 -0.007462 0.014936
8.33029 12.70129 14.61404 0.004142 -0.002080 -0.018682
15.14032 0.65312 5.37567 0.011756 0.003723 0.015805
16.32204 2.77775 2.41373 -0.013397 -0.004444 -0.014422
15.14931 2.46769 9.46637 -0.011371 0.005067 0.014049
11.61590 3.12547 7.46408 0.000610 -0.013848 0.000468
12.13908 0.48383 10.80797 0.000035 -0.006224 0.000279
14.39342 5.97615 13.80886 -0.003031 0.010794 0.014299
13.25795 16.49057 15.39099 0.007627 0.004653 0.001894
15.07147 9.01873 12.11982 0.007146 0.013774 0.003440
10.81538 12.37838 0.56057 -0.003869 -0.010752 0.014539
16.49228 14.55672 4.89824 -0.002823 0.001599 -0.014044
13.72691 14.84526 1.49464 0.001348 -0.012122 -0.025745
0.25230 14.69831 14.28907 0.003252 0.014216 -0.015526
6.50974 4.19518 7.21642 -0.009490 0.001112 -0.001335
7.39785 3.23956 6.03349 -0.010237 0.012739 -0.004399
7.51156 5.00217 6.00295 -0.006796 -0.001515 -0.004370
3.61920 3.12900 15.11583 -0.007959 0.015060 0.013453
2.52731 2.02659 14.23034 0.006521 -0.000178 0.009789
3.57417 1.39950 15.52858 -0.011380 -0.005958 0.015773
3.38704 7.04398 16.30914 -0.013235 0.009414 0.017369
2.55488 6.44598 14.83933 0.000415 0.002584 0.006368
3.60542 5.36326 15.79538 -0.005177 -0.013832 0.007073
5.20526 8.91042 16.19811 0.004330 -0.003093 -0.003754
4.96324 10.65982 16.37905 -0.002612 0.007516 0.002437
3.67061 9.63662 15.69613 -0.007347 -0.001205 0.013054
0.40894 16.21394 6.39750 0.003217 -0.000325 0.006978
2.08915 16.65688 6.75362 0.001017 0.000539 -0.005725
1.71861 15.29289 5.66857 0.012040 -0.004373 -0.007023
6.24471 7.42144 3.56891 0.012515 -0.004787 0.012874
7.09724 6.73582 4.96502 -0.003822 0.001905 0.003440
7.99999 7.40675 3.59857 0.010426 0.004789 -0.006091
7.01280 9.68340 16.16513 -0.011060 -0.010302 0.007782
7.81654 10.50535 14.79838 0.007019 -0.004809 -0.006469
8.67927 10.19249 16.30028 -0.010472 0.007068 -0.010440
7.24448 14.79322 1.22676 0.003518 -0.004066 0.001993
6.73555 16.49879 1.00743 0.013408 -0.005555 0.022073
8.46643 16.11568 1.34072 0.024239 0.003404 -0.022762
16.20797 15.91422 7.72079 0.012897 -0.012197 -0.012443
15.70594 16.69214 9.20844 -0.005418 0.003043 0.000161
14.54502 16.49637 7.87793 0.007595 0.004976 0.006426
12.25098 4.40854 2.52563 -0.008913 -0.000165 0.009157
13.64457 5.53406 2.41634 -0.005598 -0.009215 -0.009671
12.65606 5.17693 0.97076 0.010404 -0.005088 0.003019
17.01716 15.72962 16.83566 -0.005475 0.001618 -0.014401
15.34821 15.09881 16.89575 -0.001126 0.004566 0.000382
15.75181 16.50920 0.68827 -0.010854 -0.003888 -0.002701
14.31176 2.04145 12.61101 0.003448 -0.001704 -0.010346
13.48758 3.09345 13.78557 -0.010036 -0.000442 -0.008847
12.53536 1.91452 12.85773 0.003003 0.000256 0.006540
0.95287 7.53854 4.64814 0.001191 0.003939 -0.002562
1.40617 6.08103 3.73509 0.024400 -0.005312 -0.020390
16.95769 6.82496 3.53048 0.008588 -0.005896 0.012608
14.59114 9.90594 4.16872 0.019862 0.002752 0.014954
15.37969 8.36369 4.57279 0.008309 0.005327 0.002161
14.63270 9.33602 5.85116 -0.017972 -0.000471 0.012981
11.38602 14.37641 10.28122 0.006496 0.002549 0.004828
10.42201 12.91465 10.12268 0.022571 0.003288 0.019420
10.47353 13.75757 11.66690 -0.013800 0.009720 0.016850
15.70734 13.91797 2.30385 0.014288 0.014327 -0.015173
16.05567 12.31050 2.97306 0.010743 -0.009126 -0.011256
14.60534 12.55146 1.98875 0.006034 0.004130 0.009928
13.44913 14.41668 12.74732 -0.004212 -0.005368 -0.002451
13.06309 16.12736 13.00103 -0.010804 0.006981 0.008569
11.83069 15.02935 12.37950 -0.008569 -0.001294 0.008405
3.49012 11.65038 6.31271 0.019781 0.014618 0.011403
5.26216 11.59685 6.12883 0.020066 -0.006903 -0.018507
4.52401 11.45681 7.74406 -0.004615 0.001549 -0.002767
9.20104 8.06409 9.44242 -0.020982 -0.008317 -0.020489
8.11884 9.19681 8.60289 -0.001114 -0.006563 0.000290
7.52096 8.22707 9.96929 -0.016115 0.004657 0.018770
13.36604 16.44605 4.07337 -0.014786 0.002115 -0.022761
14.24499 17.02638 2.65030 0.005435 -0.000539 -0.015233
12.99240 0.90649 3.41517 -0.003149 -0.013316 -0.007437
13.69976 3.95109 6.23514 -0.018146 0.005304 0.016306
13.69905 4.75762 4.66707 0.002862 0.005538 0.000017
12.91409 3.16893 4.83580 0.002176 -0.002154 0.011160
15.83936 6.68645 7.06351 -0.026356 -0.050416 -0.071766
11.03224 6.33113 8.18131 -0.009073 0.003886 0.000785
0.69860 9.22751 8.95439 0.009463 0.002591 -0.014407
16.15175 11.86469 11.14453 0.037228 -0.062883 0.175382
10.15757 9.17310 13.43477 -0.000424 0.026910 0.011767
9.17744 6.43709 16.43602 0.014199 -0.023527 -0.034921
15.03447 6.92291 0.67562 0.114770 -0.087409 -0.063517
10.71267 7.71298 15.46575 0.011886 -0.005376 0.013061
12.08593 7.08751 14.50299 0.015862 -0.000439 0.006730
10.93233 5.94973 15.23272 0.014857 0.013254 0.014859
-----------------------------------------------------------------------------------
total drift: 0.005215 -0.025696 0.064031
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.1761383212 eV
energy without entropy= -2279.2000564640 energy(sigma->0) = -2279.18411104
d Force = 0.1521686E-02[-0.530E-02, 0.835E-02] d Energy = 0.1569766E-02-0.481E-04
d Force =-0.2149066E+01[-0.217E+01,-0.213E+01] d Ewald =-0.2149070E+01 0.399E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001570 1 .order -0.001522 -0.008347 0.005303
(g-gl).g = 0.989E-02 g.g = 0.961E-02 gl.gl = 0.661E-01
g(Force) = 0.961E-02 g(Stress)= 0.000E+00 ortho =-0.277E-03
gamma = 0.14950
trial = 0.87234
opt step = 0.53778 (harmonic = 0.53342) maximal distance =0.00149163
next E = -2279.177153 (d E = -0.00258)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.8020601E-03 (-0.9428808E-02)
number of electron 1204.0000376 magnetization
augmentation part 54.0213693 magnetization
free energy = -0.227917694661E+04 energy without entropy= -0.227920080554E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2461997E-03 (-0.3484090E-03)
number of electron 1204.0000376 magnetization
augmentation part 54.0208958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8637
0.8637
free energy = -0.227917719281E+04 energy without entropy= -0.227920105579E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4990674E-04 (-0.1608379E-04)
number of electron 1204.0000376 magnetization
augmentation part 54.0209587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
1.1880 1.2934
free energy = -0.227917714290E+04 energy without entropy= -0.227920100043E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1436178E-04 (-0.1413515E-04)
number of electron 1204.0000376 magnetization
augmentation part 54.0210393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
1.7903 0.8646 0.8646
free energy = -0.227917712854E+04 energy without entropy= -0.227920098031E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.3072142E-05 (-0.1477023E-05)
number of electron 1204.0000376 magnetization
augmentation part 54.0210393 magnetization
free energy = -0.227917712547E+04 energy without entropy= -0.227920097634E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.5089 2 -89.9790 3 -90.3003 4 -88.6730 5 -89.6435
6 -88.9058 7 -90.0190 8 -89.2659 9 -89.2538 10 -88.8424
11 -89.0594 12 -88.8663 13 -89.4143 14 -88.7360 15 -88.5782
16 -89.8779 17 -89.9219 18 -90.1570 19 -91.0236 20 -89.6075
21 -88.6467 22 -89.4869 23 -89.0146 24 -88.1992 25 -90.1204
26 -89.0536 27 -89.3000 28 -90.0655 29 -89.1189 30 -89.1722
31 -87.6883 32 -89.1475 33 -89.3296 34 -89.1649 35 -90.0083
36 -88.8448 37 -88.5574 38 -89.2894 39 -87.9676 40 -90.6558
41 -91.3664 42 -90.9427 43 -90.1139 44 -89.0114 45 -89.8722
46 -89.2115 47 -90.1221 48 -88.5603 49 -90.5024 50 -89.1540
51 -88.8952 52 -89.3245 53 -88.5630 54 -89.3556 55 -89.4602
56 -89.2778 57 -89.2290 58 -88.9707 59 -89.0393 60 -89.3984
61 -89.4722 62 -89.4789 63 -89.7130 64 -89.7717 65 -88.0697
66 -90.4182 67 -90.2080 68 -89.3123 69 -89.8229 70 -54.0481
71 -54.2576 72 -52.8435 73 -53.4134 74 -52.8484 75 -53.3227
76 -53.0881 77 -53.0672 78 -54.7462 79 -52.7281 80 -52.9637
81 -53.3715 82 -53.2340 83 -52.9030 84 -52.8566 85 -53.0839
86 -53.1962 87 -52.2519 88 -52.4820 89 -53.6597 90 -53.0936
91 -52.8130 92 -53.3849 93 -51.8844 94 -53.3871 95 -54.2109
96 -52.8631 97 -53.4273 98 -53.1105 99 -53.3616 100 -53.2705
101 -54.3943 102 -53.1404 103 -53.0870 104 -53.1457 105 -53.3658
106 -53.3419 107 -52.5752 108 -52.8713 109 -52.7192 110 -52.5328
111 -53.1365 112 -52.4126 113 -51.5840 114 -54.5213 115 -52.8386
116 -53.7396 117 -53.1822 118 -52.6553 119 -53.3489 120 -52.8735
121 -52.7848 122 -53.1502 123 -52.6530 124 -53.1203 125 -52.6334
126 -53.6021 127 -53.3851 128 -54.0740 129 -75.3044 130 -75.0355
131 -75.3107 132 -75.4298 133 -75.0693 134 -75.3775 135 -74.9174
136 -75.2410 137 -75.7076 138 -76.5093 139 -75.1782 140 -74.9261
141 -75.5721 142 -75.5600 143 -74.6228 144 -75.6749 145 -75.9702
146 -75.6552 147 -75.9746 148 -77.2813 149 -76.0862 150 -75.5372
151 -75.5305 152 -75.3369 153 -75.1274 154 -75.2058 155 -75.5446
156 -75.5355 157 -75.2841 158 -75.6181 159 -75.5782 160 -75.4321
161 -74.3863 162 -75.1610 163 -71.5380 164 -74.4267 165 -74.9976
166 -74.9895 167 -75.3310 168 -74.8417 169 -75.3954 170 -75.0190
171 -75.2381 172 -74.8895 173 -75.2538 174 -74.9290 175 -75.1403
176 -75.1355 177 -74.6705 178 -73.5266 179 -76.0562 180 -75.9948
181 -76.0900 182 -77.2439 183 -75.6427 184 -75.5359 185 -75.1933
186 -75.3997 187 -75.0911 188 -75.3931 189 -74.1671 190 -75.8345
191 -76.4955 192 -75.7177 193 -74.8933 194 -75.4930 195 -75.0272
196 -75.4066 197 -75.4747 198 -75.4140 199 -75.4963 200 -75.3577
201 -75.2725 202 -75.1279 203 -75.4735 204 -75.4055 205 -75.4307
206 -75.3529 207 -75.1794 208 -75.6174 209 -75.5830 210 -75.3773
211 -75.4212 212 -75.5128 213 -75.3667 214 -75.3252 215 -75.5293
216 -75.1777 217 -36.7793 218 -35.8196 219 -35.1489 220 -36.9778
221 -35.7637 222 -37.0716 223 -35.1611 224 -35.0501 225 -35.4479
226 -34.9179 227 -33.9789 228 -35.2849 229 -37.6362 230 -35.2258
231 -35.4302 232 -35.4161 233 -36.6514 234 -36.6408 235 -35.6062
236 -36.0147 237 -35.4099 238 -37.6561 239 -37.9897 240 -36.9238
241 -37.1756 242 -36.7145 243 -37.0823 244 -37.0161 245 -37.0282
246 -36.5742 247 -36.8087 248 -37.2221 249 -37.0827 250 -36.5682
251 -36.8931 252 -36.9165 253 -37.0837 254 -36.1956 255 -36.1397
256 -36.8635 257 -36.9944 258 -36.4489 259 -37.1353 260 -36.0834
261 -37.3447 262 -38.0758 263 -36.8633 264 -37.2374 265 -36.9783
266 -37.1112 267 -37.1588 268 -37.0050 269 -36.8404 270 -37.2102
271 -37.2943 272 -36.9517 273 -37.7316 274 -37.9445 275 -36.9663
276 -37.1862 277 -36.8245 278 -37.2273 279 -36.9492 280 -37.0514
281 -36.4976 282 -36.6158 283 -37.2370 284 -37.0800 285 -36.7396
286 -36.8138 287 -36.8302 288 -37.1069 289 -36.1681 290 -36.6202
291 -36.8798 292 -36.9932 293 -36.3536 294 -37.0656 295 -36.1172
296 -37.4022 297 -38.2292 298 -36.9072 299 -37.1064 300 -36.9193
301 -37.1207 302 -37.2715 303 -37.0076 304 -37.0014 305 -37.1689
306 -37.4036 307 -37.1617 308 -36.5697 309 -36.5473 310 -36.6595
311 -36.7775 312 -36.7184 313 -36.7990 314 -36.5998 315 -36.6147
316 -36.6603 317 -36.3266 318 -36.1931 319 -36.5129 320 -37.0620
321 -36.9668 322 -37.1475 323 -36.3334 324 -36.4385 325 -36.4057
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703 6.0083 -0.00000
704 6.0285 -0.00000
705 6.0467 -0.00000
706 6.0543 -0.00000
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708 6.0864 -0.00000
709 6.0908 -0.00000
710 6.1089 -0.00000
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713 6.1480 0.00000
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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
19.123 26.685 0.002 0.012 -0.014 0.004 0.022 -0.027
26.685 37.242 0.003 0.016 -0.020 0.006 0.031 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.020 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.968 0.001 0.003 14.870 0.002 0.006
0.022 0.031 0.001 7.969 0.001 0.002 14.870 0.001
-0.027 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.436 -3.298 0.131 -1.000 -1.032 -0.053 0.392 0.445
-3.298 1.608 -0.114 0.566 0.841 0.040 -0.211 -0.326
0.131 -0.114 3.278 0.109 -0.267 -0.834 -0.023 0.059
-1.000 0.566 0.109 3.602 0.602 -0.022 -0.929 -0.295
-1.032 0.841 -0.267 0.602 4.374 0.059 -0.291 -1.317
-0.053 0.040 -0.834 -0.022 0.059 0.222 0.004 -0.012
0.392 -0.211 -0.023 -0.929 -0.291 0.004 0.255 0.122
0.445 -0.326 0.059 -0.295 -1.317 -0.012 0.122 0.415
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5205.77071 -8318.55798 -4999.82685 652.80210 -1722.34257 940.63211
Hartree 12999.23338 10469.38191 12471.76678 420.01420 -1725.48778 432.62524
E(xc) -4966.41528 -4968.08937 -4965.15567 1.45950 0.60181 1.51900
Local -22746.43940-17149.14939-22345.92762 -1038.83332 3500.50601 -1295.17789
n-local -578.24233 -581.61761 -542.65224 -12.41205 -3.87944 7.75569
augment 254.62742 256.67433 245.84498 0.63615 -2.27019 -5.42767
Kinetic 19035.11819 19119.12278 18896.75499 -20.39420 -37.23153 -116.91156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -198.2518567 -162.5984496 -229.5587468 3.2723810 9.8963058 -34.9850760
in kB -62.9706516 -51.6460753 -72.9146455 1.0394050 3.1433593 -11.1122946
external PRESSURE = -62.5104574 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.042875000 0.058309402 0.000000000 -0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.042875000 0.000000000 17.150000000 -0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.197E+02 0.153E+02 0.257E+02 0.817E-13 -.113E-11 0.446E-12 0.198E+02 -.154E+02 -.256E+02 0.101E-02 -.123E-01 0.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72360 1.48168 17.07088 0.021007 -0.008968 -0.004051
4.53029 1.47263 6.60242 -0.001730 0.007465 0.008961
16.87720 4.72604 0.72769 -0.001200 0.003810 0.000345
5.34919 4.12208 5.06828 -0.001068 -0.002136 -0.010367
1.72166 1.81346 9.01037 0.005828 0.004475 -0.003004
4.85645 1.79511 13.46844 -0.010536 0.006029 0.006860
1.66775 4.66827 10.61715 -0.021137 -0.000426 -0.010896
4.65526 4.61605 12.00443 0.004376 -0.002977 -0.008702
0.34651 7.88828 17.00230 -0.008436 -0.005033 -0.000748
4.36244 7.13237 6.16051 0.005328 0.001737 0.001795
1.17086 10.23099 2.23143 -0.000049 0.003605 0.001517
4.21527 9.48836 3.76915 0.009574 0.010396 -0.006448
1.49778 6.44451 7.94162 0.004223 -0.000108 -0.011274
4.99091 6.83574 14.43973 -0.004695 -0.008105 0.007387
5.11236 9.97640 13.87164 0.005042 -0.001487 0.001888
1.38283 13.25099 0.05516 0.004197 -0.002153 -0.002700
4.51214 13.77490 7.06497 -0.019253 0.000557 0.017835
1.69404 15.88384 2.19947 -0.015514 -0.006995 0.009519
4.14319 15.98126 4.66148 0.015287 0.003717 0.012085
1.49463 14.59272 7.98155 -0.003345 0.003755 0.004070
4.47209 13.02141 14.80054 0.000558 0.000427 -0.005595
1.63939 16.18338 10.72755 -0.014176 0.008420 0.009537
4.67649 15.86200 12.38806 0.019980 0.005118 -0.008460
6.94239 2.10309 15.71480 0.001625 0.006114 0.011360
10.00153 1.59710 6.56408 -0.012087 -0.018452 0.009116
7.07094 5.23322 2.96007 0.004458 -0.002094 0.010117
9.75731 4.05946 4.30104 0.030182 -0.009586 0.010252
7.28859 1.45446 8.45064 0.024625 -0.007195 0.010024
9.91545 2.04005 14.64870 -0.000917 -0.006265 -0.015061
7.54838 4.33653 10.01479 -0.009634 0.002477 -0.005276
9.83420 4.37522 12.46277 0.011560 -0.022981 -0.023062
7.22641 7.00142 0.34591 0.008806 -0.005652 -0.000806
10.00551 7.34734 5.68437 -0.016951 -0.005463 -0.005897
6.99803 9.88794 2.03452 -0.014831 0.002169 0.008357
9.75061 10.16967 3.91346 0.013557 0.003495 0.001011
7.66971 6.85604 7.92142 0.006693 -0.006057 -0.013755
7.66960 11.17456 11.33998 -0.004581 -0.006033 -0.020969
10.29965 11.37074 12.89291 0.023122 0.006051 -0.011623
7.22907 12.18824 16.62532 -0.004422 -0.000288 -0.001581
10.26474 13.24431 6.61346 -0.001723 0.011438 -0.005580
7.12703 15.96801 3.34952 0.112879 -0.005949 0.019087
10.00019 15.98206 4.72496 0.006659 0.003990 -0.009148
7.49205 13.64172 8.63733 0.010313 0.005573 0.001122
10.27074 13.78859 14.80162 -0.023672 -0.005120 -0.014727
7.38878 16.13963 10.62416 -0.006736 -0.007389 -0.000773
9.61622 16.50458 13.04205 0.025656 0.009567 -0.000580
12.37929 1.15572 16.74978 0.004206 -0.012144 0.009656
15.99076 1.31256 7.56992 -0.007903 0.000982 -0.006740
14.07581 3.25363 1.52194 -0.005262 -0.003347 -0.003338
15.39837 2.99062 4.69217 -0.005103 0.005114 0.000413
12.93713 1.79911 8.99677 -0.004035 0.002371 -0.000675
15.49751 0.15192 15.61883 -0.003800 0.000352 -0.008849
13.05613 3.86790 11.46829 0.004664 0.002611 0.002637
15.92916 5.01591 12.30930 0.018813 0.004552 0.005455
13.30803 8.01906 16.99981 0.007431 0.008356 -0.005714
17.01377 5.51714 5.62310 -0.014308 -0.001184 -0.023740
12.14249 10.55660 1.56709 -0.021881 0.004740 -0.005596
16.80962 10.30090 5.20665 0.000042 0.015712 -0.014458
15.33320 8.17077 14.43019 -0.008318 -0.001872 0.004110
12.39048 12.14035 11.13045 -0.011227 0.000989 -0.010704
14.96104 11.26862 12.97581 0.003112 -0.004424 0.006241
12.67149 13.57318 16.86080 0.002158 0.004307 0.001474
16.05641 13.07414 6.83912 -0.019472 0.000112 -0.003865
11.96113 16.26211 2.04818 -0.017132 -0.008432 0.008420
14.37134 13.41681 4.34760 0.005396 -0.008244 0.002563
13.19713 13.25566 8.52353 0.007991 0.003769 -0.006021
15.70619 13.27944 15.31421 -0.004857 -0.003165 0.006742
13.66817 15.77201 10.71597 -0.006664 0.002475 0.004976
16.21665 15.95126 12.77877 0.003629 -0.000446 0.008794
1.37465 0.57015 1.55798 0.001662 0.002588 0.013886
0.90889 3.41807 0.01756 -0.019842 -0.007816 -0.005501
4.05118 5.43189 5.38709 0.004355 -0.010435 0.019249
3.24706 2.14769 7.88117 -0.010069 -0.025905 -0.007305
5.84724 5.02249 10.59779 0.007254 -0.006393 0.022642
17.05310 9.11982 1.29730 0.003814 -0.010820 0.007911
2.79011 9.21245 2.50259 0.001314 -0.005989 -0.019455
2.84872 7.57020 7.27612 0.005091 -0.025463 -0.004188
17.16557 8.39288 9.22696 -0.000037 -0.000799 -0.003480
4.02604 11.55729 13.56868 -0.000314 0.000880 -0.000787
6.47977 10.12086 12.46055 0.012144 0.023071 0.006631
16.99182 8.50700 15.31982 0.014106 0.001663 -0.016157
1.45874 12.03093 1.55970 -0.017210 0.006768 -0.002836
4.86119 14.80663 14.01285 -0.020829 0.002819 0.006970
3.17567 15.33370 11.37901 0.000304 -0.011694 -0.008981
3.09360 12.98249 16.25780 -0.011365 -0.005646 -0.017502
10.50549 5.76039 4.74463 -0.010605 0.012174 -0.010513
11.55651 4.95946 11.75999 0.002913 -0.011142 0.001271
8.60415 2.92292 15.62302 0.000741 -0.014528 -0.012793
10.17546 11.45927 5.59429 -0.003949 -0.001220 0.013868
5.84307 7.27804 7.41430 -0.008827 -0.002384 0.017670
6.54878 6.75186 15.65381 0.008980 -0.000089 -0.008756
6.92539 12.26165 9.88385 -0.007042 0.015250 0.009049
8.86308 12.88072 15.57430 0.009600 0.012551 0.014939
15.86698 1.43973 5.65588 0.017864 -0.000107 -0.007830
15.30395 2.54555 2.77440 0.010548 -0.003613 -0.010973
14.69899 2.32231 8.46420 -0.003463 -0.006341 -0.022386
11.67781 2.01742 7.45414 0.014307 0.001088 -0.014728
12.73797 0.12792 9.94505 0.006808 0.011574 0.017935
15.44162 6.33469 13.71713 -0.005477 0.007275 -0.018313
13.62205 0.37018 15.58228 0.004841 0.007654 0.016788
11.78921 6.99173 7.72356 0.001037 -0.013193 0.006641
14.72174 9.39856 13.09739 0.000594 0.005192 -0.008278
11.79693 11.93579 0.29147 -0.004879 0.013626 -0.001281
15.61241 14.26878 5.49349 0.018432 0.021774 -0.001557
12.65364 14.64799 1.31473 -0.010770 -0.004444 -0.000857
16.44291 14.38512 13.87398 -0.013233 -0.010212 -0.003401
6.82658 4.16525 6.16776 0.012691 -0.000176 0.016850
3.51688 2.11652 14.69998 0.014906 -0.000224 -0.000505
3.47964 6.39515 15.43216 0.017656 0.006312 -0.000877
4.76527 9.80118 15.73679 0.003889 0.006010 -0.005904
1.40772 15.81598 6.58577 0.008395 -0.005734 -0.001726
7.11000 6.82689 3.87687 0.005968 0.002040 0.002398
7.69892 10.47999 15.88867 -0.013530 0.005116 -0.008179
7.42575 15.85072 1.56645 0.008952 0.001022 0.003270
15.59472 16.72301 8.11444 0.007268 0.008977 -0.005475
13.08563 4.75098 1.89050 -0.002436 -0.014430 0.010068
15.95611 16.00279 16.87086 0.000195 -0.004392 0.005784
13.38715 2.60511 12.80403 0.000249 -0.006656 -0.001965
0.57385 6.59165 4.23977 0.010495 -0.015361 0.013469
15.21267 9.39307 4.91769 -0.007261 -0.005596 0.016920
11.08382 13.47122 10.80829 0.009372 0.008477 0.012659
15.24916 13.01941 2.74189 -0.003766 0.009934 0.016221
12.88672 15.26699 12.33697 -0.001654 0.003295 -0.018594
4.44236 11.95421 6.76463 0.015091 0.003543 -0.005231
8.17126 8.20970 9.08359 -0.018263 0.005141 0.011187
13.26526 17.02573 3.14577 0.020056 0.008406 0.000107
13.77347 3.77635 5.15597 0.004316 0.000465 0.007656
11.45510 6.90379 15.38928 -0.008406 0.001358 -0.018001
4.68832 2.62406 5.42662 0.022372 -0.008797 0.008412
5.79698 4.27433 3.46120 0.019901 -0.009293 0.012344
0.38526 1.69945 8.05109 0.006018 0.000475 0.001164
1.85153 0.52129 10.03279 -0.009217 -0.010795 -0.007978
4.81463 3.01565 12.36866 0.004859 0.000472 0.001989
1.55823 3.14555 9.99648 -0.002510 -0.003221 0.001935
5.02081 5.61586 13.27076 -0.005735 0.004566 0.000625
3.02158 4.80963 11.55925 0.005165 -0.006860 -0.001805
16.37356 1.39819 16.35954 0.001273 -0.000976 0.005113
16.82566 6.26762 0.14050 -0.000966 0.000759 0.004495
4.34266 8.27318 4.91528 -0.006132 -0.008532 0.000778
5.64716 9.69479 2.99039 -0.006479 -0.000919 0.011198
0.98118 5.35849 6.79841 0.008373 -0.007906 0.009045
1.89981 5.69287 9.33944 0.010398 -0.019358 -0.005080
4.82495 8.28731 13.60476 0.012943 -0.000402 0.003440
0.11813 7.35375 8.20373 -0.005103 -0.005871 0.003659
4.30984 14.65696 5.63005 0.004683 0.012824 -0.011113
1.66325 14.75362 0.95806 0.000016 0.002972 0.003248
4.10776 0.13674 5.65899 0.001468 -0.017550 -0.004214
5.64137 16.05939 3.86166 -0.075413 0.004230 0.031621
3.02737 15.90919 3.39482 0.003794 -0.000017 0.004838
3.11820 14.09691 7.96536 0.010997 -0.005572 -0.003720
0.26614 13.47430 7.69561 -0.001812 0.011623 0.001091
1.15683 15.18659 9.47815 -0.003983 -0.008553 0.004826
4.61884 0.32196 12.78281 0.003506 0.001831 0.008347
5.96850 15.72067 11.32863 -0.011331 -0.002664 0.014561
17.06965 13.16085 16.38908 0.002552 -0.004207 -0.001763
9.68858 2.88619 5.52554 0.007344 0.018033 -0.005242
8.41012 4.29479 3.36143 -0.003545 0.009669 0.001468
8.66745 1.34691 7.51445 -0.009733 -0.003627 0.000175
5.96287 1.23700 7.44150 -0.010513 -0.002125 0.002769
7.27757 0.30240 9.62796 -0.005606 0.016871 -0.000040
10.22123 2.86969 13.26024 0.008488 -0.008811 -0.008787
7.24833 2.90284 9.19891 -0.007787 -0.000976 0.007633
9.21515 5.39180 13.48842 -0.025756 0.008220 0.015959
8.77758 4.11274 11.08305 0.007023 -0.000233 0.005139
6.31956 1.79442 14.21412 0.004873 -0.000563 -0.019268
6.88401 5.68296 1.36541 0.002127 -0.003844 -0.000132
9.86406 8.69255 4.70484 -0.003010 0.003888 0.008344
7.04394 8.42641 1.18917 0.002730 -0.003289 -0.001020
10.93030 10.34109 2.72322 -0.002330 0.003865 -0.002311
8.29972 10.10270 3.11596 -0.002971 -0.008818 -0.003048
8.68589 6.97951 6.60515 -0.009795 0.001255 0.001833
7.90301 5.44222 8.78526 0.010496 -0.007007 -0.002660
10.17446 10.04841 13.85630 -0.013799 -0.014718 0.004945
10.90628 12.62346 13.75572 -0.007683 0.005857 -0.016819
11.37391 10.95416 11.68956 -0.002115 -0.000010 0.005461
8.85045 11.87100 12.28292 -0.002356 0.001023 0.004183
8.85722 6.92865 0.07809 -0.025790 0.005601 -0.009754
6.88470 11.19836 1.10397 0.020764 0.003017 0.012463
10.29708 14.61432 5.59673 0.007210 -0.016916 0.017410
10.21649 0.20511 5.60021 0.004061 0.018362 0.006803
10.70623 16.02882 3.21355 0.001879 -0.000468 -0.008148
8.32858 15.92988 4.38556 -0.062383 -0.001479 -0.027199
8.85935 13.37188 7.60972 -0.000285 0.000140 -0.002598
6.04851 14.02339 7.76006 -0.006260 0.000582 0.001863
9.83255 15.09521 13.86678 -0.001013 -0.004563 0.007642
7.86007 14.92454 9.60463 0.005195 0.003072 -0.008479
9.39280 0.52809 14.17550 0.000690 -0.001658 0.001350
8.45193 16.36944 11.86621 -0.009439 -0.004633 -0.005304
5.84681 12.65296 15.64861 0.011071 0.004475 -0.001179
11.65279 0.18889 0.78999 -0.002860 0.014787 0.000905
13.23942 2.28670 0.52372 0.000393 0.002163 0.002691
16.63058 4.08092 4.91390 0.011191 0.001249 0.001500
12.66788 3.04325 10.07108 -0.002619 -0.007177 0.000020
0.24137 5.11299 11.39296 0.009522 0.000470 -0.001481
14.55981 4.73349 11.38264 -0.001957 -0.004530 -0.002989
11.22375 1.80406 15.75902 -0.002598 -0.003923 -0.001894
14.28862 7.45152 1.01217 -0.084411 0.039949 0.011622
12.46802 9.25606 0.57647 0.000074 -0.007870 0.004081
16.46145 11.67469 6.06860 0.010024 -0.002439 0.004259
0.43527 10.55354 3.71679 -0.001533 0.007255 0.002809
15.62968 6.13491 6.27370 0.005191 0.022482 0.064684
11.24908 7.79520 6.67609 0.008715 0.009416 -0.003332
15.32851 11.88551 14.47935 -0.006122 0.000985 0.007610
16.31592 11.55332 12.05293 -0.013252 0.044562 -0.099408
13.70192 12.04453 12.17926 0.010527 -0.002092 0.007320
14.17456 8.35782 15.63811 -0.004601 0.001384 -0.006292
12.25454 6.83244 16.58194 -0.016730 -0.011247 0.016790
14.61276 12.93973 7.69874 -0.003524 0.001877 -0.001103
11.76751 13.33797 7.53031 -0.000011 0.003448 0.001750
13.00104 11.98756 9.58047 0.005426 -0.000490 0.004738
13.55625 14.60624 9.46182 -0.000604 0.001886 -0.007684
15.92726 17.08612 13.99818 0.000208 0.004042 -0.003221
0.52085 16.24135 11.96232 -0.001653 -0.000679 -0.004877
15.19635 16.00708 11.44107 0.002921 -0.002427 -0.005698
14.25727 13.51727 16.19030 0.004343 0.008553 -0.000312
11.60970 14.18605 15.73742 0.003227 -0.001278 0.002320
16.93383 4.80620 2.20623 -0.013642 0.003849 0.010689
1.68215 0.97125 16.07017 0.001582 0.001447 -0.002809
3.94630 10.74369 4.50039 -0.012854 -0.000793 0.009698
0.24013 8.00854 10.19208 -0.008867 -0.003549 -0.001469
1.80272 7.63801 17.05023 -0.007235 -0.000806 -0.021384
16.13426 8.77216 9.20925 -0.000870 0.001038 0.015675
7.03681 0.80862 16.46830 -0.010220 -0.007682 -0.013714
5.97651 2.96728 16.46941 -0.005152 -0.001291 0.000004
10.73442 3.42473 3.36467 -0.002888 0.008081 -0.001899
8.39412 10.11206 10.60568 0.008097 0.007413 -0.014958
7.05506 13.36357 0.43353 -0.025467 0.000895 0.002985
10.83233 16.86996 12.29981 -0.011083 -0.010289 -0.017323
15.38766 4.13055 0.50574 0.003962 -0.000939 0.005610
16.15888 3.80459 13.15028 -0.017958 -0.004730 0.003088
0.62157 9.54597 6.01869 -0.007567 -0.002002 -0.004872
13.35783 10.76339 2.39721 0.002580 0.007076 -0.009123
12.18238 7.65939 8.50562 -0.020440 0.001951 -0.023570
12.62283 6.37197 7.34914 -0.008299 0.010543 -0.018692
13.18375 14.29874 4.15324 0.004787 0.004011 0.014148
0.56232 15.53691 3.10149 0.011755 -0.000320 0.015431
13.82712 12.16491 4.94723 -0.007418 -0.002652 0.013187
0.92234 1.01871 2.46475 -0.005039 -0.010879 -0.000418
1.87551 3.64436 0.50738 -0.002075 -0.004333 -0.007713
3.28325 4.96676 6.02717 -0.001647 0.008490 0.009387
2.83097 3.00556 7.31426 0.008140 0.004776 -0.005098
6.03476 6.10577 10.71907 -0.000069 0.008636 -0.002889
16.24627 9.78501 0.94083 0.007876 0.007476 0.015130
2.43090 8.17343 2.62647 -0.000909 0.006121 0.006780
2.26552 8.29954 6.68156 0.003023 0.006798 -0.001751
2.95127 11.35490 13.73089 0.010742 0.005240 0.017182
5.84884 9.61232 11.69532 0.009213 -0.001169 -0.004470
0.64847 8.18222 14.59354 -0.001358 0.001680 -0.000257
0.86618 12.59180 2.30559 -0.006665 -0.014792 -0.001122
5.93654 14.88088 14.27007 -0.005057 0.014003 -0.022503
2.75004 14.46153 11.91227 -0.008881 0.018975 -0.002150
3.15316 11.88418 16.41118 -0.003502 -0.007391 -0.002220
10.77264 6.10305 3.72383 0.010016 -0.003341 -0.001673
11.34990 5.49356 10.81500 0.018071 0.004320 -0.012422
8.50465 3.90784 15.11783 0.011644 -0.000149 -0.001149
11.22490 11.11960 5.70555 0.000108 -0.006857 -0.024168
5.89460 8.38297 7.52727 -0.001841 -0.007015 -0.005611
6.86862 5.69775 15.50975 -0.003037 0.001957 0.000221
6.46181 11.45988 9.27310 0.010128 -0.003323 0.010188
9.44389 11.94622 15.68783 -0.002859 -0.002526 -0.004372
16.83741 1.09220 5.25539 0.004490 0.001568 -0.020440
15.22924 1.45125 2.70768 0.000076 0.001897 0.006074
14.60667 3.34788 8.07041 0.007085 0.013709 -0.003564
12.36919 1.81819 6.60964 0.001306 -0.003876 0.011541
11.99600 16.72678 9.33382 0.006376 -0.011176 0.008067
15.95837 5.83353 14.56258 -0.003501 -0.003321 -0.005125
13.40769 0.90447 14.64101 0.024111 0.002100 -0.008618
13.63022 9.21206 13.09730 0.006099 -0.006360 0.023645
11.63481 11.36067 16.51888 0.010060 -0.002854 0.001933
15.17514 15.18433 5.91315 0.000295 -0.009567 0.002162
12.41635 13.89112 2.08383 -0.010401 0.006087 -0.001681
16.73682 13.56320 13.19342 0.009009 0.002242 -0.003275
2.38126 1.04253 1.51879 -0.004864 0.004428 -0.021195
1.10088 3.64889 16.09533 0.009232 -0.006310 0.000587
3.54383 5.62498 4.42607 0.017908 -0.002402 0.005072
3.95602 2.61591 8.59394 -0.006676 0.006789 0.007066
5.25996 4.94381 9.66233 0.012866 -0.003420 -0.010507
16.57721 8.53508 2.10585 -0.000078 0.007615 0.001068
3.28220 9.21370 1.50931 0.016694 -0.000600 0.015223
3.23377 8.15487 8.13129 -0.012494 0.000932 0.008906
4.11957 11.91654 12.52988 0.019159 -0.005733 0.009476
7.20621 9.32502 12.72212 0.009318 -0.004352 -0.011874
17.08646 9.60783 15.39697 -0.005705 -0.010789 -0.000143
2.50375 12.22483 1.88015 0.000672 0.006921 -0.020000
4.37673 15.47834 14.75226 -0.014578 -0.011318 0.002042
3.61826 14.89656 10.46446 0.015727 0.015775 0.012979
3.73948 13.36694 17.07541 -0.002642 -0.001658 0.008708
11.48251 5.51452 5.20460 0.000930 -0.012159 -0.010857
11.82720 5.74666 12.48667 -0.012470 0.003868 0.000810
8.94445 3.10278 16.65642 -0.019540 -0.004033 0.005612
9.63772 10.85591 6.35119 -0.002099 0.014042 0.006702
5.31469 6.97377 8.34298 -0.018690 0.004557 -0.012193
7.33612 7.30590 15.10414 -0.003667 -0.007812 0.007710
6.05896 12.81874 10.29594 -0.004808 -0.007893 0.014858
8.32990 12.70128 14.61391 0.009242 -0.001500 -0.011497
15.14024 0.65319 5.37538 0.007872 -0.000193 0.015224
16.32204 2.77778 2.41412 -0.011152 -0.003886 -0.016137
15.14976 2.46766 9.46650 -0.014939 0.004237 0.008899
11.61594 3.12542 7.46406 -0.000556 -0.007117 0.000882
12.13924 0.48387 10.80788 -0.001311 -0.005886 -0.000444
14.39334 5.97596 13.80851 0.001024 0.011150 0.015934
13.25786 16.49055 15.39096 0.006216 0.002588 0.001683
15.07119 9.01851 12.11986 0.009390 0.014212 0.003438
10.81550 12.37853 0.56021 -0.003092 -0.010659 0.015942
16.49217 14.55670 4.89861 -0.002750 0.000176 -0.014265
13.72694 14.84540 1.49515 0.001873 -0.010386 -0.026411
0.25240 14.69814 14.28947 0.002342 0.013336 -0.016604
6.51005 4.19518 7.21632 -0.011489 0.000656 -0.001663
7.39787 3.23957 6.03370 -0.007224 0.008407 -0.006849
7.51159 5.00216 6.00317 -0.006044 -0.001662 -0.006957
3.61940 3.12890 15.11575 -0.009279 0.011716 0.010329
2.52728 2.02661 14.23014 0.001191 -0.000821 0.008772
3.57448 1.39955 15.52848 -0.013540 -0.004892 0.012181
3.38735 7.04396 16.30913 -0.014597 0.005914 0.010407
2.55479 6.44593 14.83913 -0.001513 0.002758 0.005929
3.60557 5.36322 15.79544 -0.006535 -0.008539 0.003405
5.20529 8.91039 16.19830 0.002669 -0.002242 -0.005444
4.96336 10.65972 16.37911 -0.003745 0.007379 0.001143
3.67035 9.63659 15.69583 0.001114 -0.000114 0.014299
0.40880 16.21398 6.39717 0.003569 -0.000228 0.010712
2.08914 16.65681 6.75381 0.001439 0.002634 -0.007094
1.71830 15.29288 5.66861 0.012960 -0.001534 -0.003416
6.24474 7.42134 3.56862 0.005526 0.000305 0.013186
7.09754 6.73582 4.96492 -0.008339 0.001424 0.003717
7.99989 7.40674 3.59882 0.006781 0.002274 -0.008259
7.01287 9.68337 16.16489 -0.007405 -0.004858 0.009250
7.81621 10.50536 14.79847 0.010918 -0.003041 -0.005318
8.67936 10.19242 16.30054 -0.005563 0.005401 -0.010730
7.24443 14.79316 1.22664 0.003217 -0.001363 0.003649
6.73550 16.49869 1.00707 0.007332 0.000398 0.019474
8.46635 16.11567 1.34122 0.014686 0.001715 -0.023927
16.20793 15.91410 7.72096 0.007570 -0.003852 -0.010475
15.70623 16.69204 9.20852 -0.009229 0.003920 -0.000658
14.54496 16.49630 7.87768 0.003729 0.004236 0.008568
12.25103 4.40847 2.52549 -0.003776 0.002511 0.006251
13.64464 5.53403 2.41650 -0.003453 -0.003249 -0.008071
12.65578 5.17690 0.97071 0.011011 -0.001437 0.000449
17.01721 15.72962 16.83609 -0.005100 0.001231 -0.017763
15.34830 15.09887 16.89563 -0.002696 0.001744 0.002514
15.75217 16.50923 0.68823 -0.013908 -0.003636 -0.001752
14.31175 2.04141 12.61132 0.001163 0.000468 -0.012376
13.48790 3.09340 13.78565 -0.012640 0.001054 -0.006325
12.53544 1.91460 12.85746 0.000187 -0.001484 0.009489
0.95301 7.53845 4.64819 -0.001604 0.005694 -0.002324
1.40600 6.08099 3.73538 0.016384 -0.000989 -0.017375
16.95762 6.82499 3.53026 0.003647 -0.003288 0.009292
14.59089 9.90576 4.16864 0.015761 0.006923 0.008592
15.37948 8.36358 4.57286 0.009281 0.006378 0.000214
14.63295 9.33595 5.85108 -0.014017 0.001498 0.005720
11.38578 14.37635 10.28131 0.008475 0.001894 0.001671
10.42177 12.91478 10.12253 0.016838 -0.002536 0.012505
10.47378 13.75752 11.66670 -0.011386 0.006119 0.011347
15.70722 13.91800 2.30403 0.010546 0.007185 -0.012623
16.05570 12.31059 2.97338 0.007081 -0.008592 -0.013430
14.60526 12.55152 1.98863 0.002887 -0.000328 0.005759
13.44927 14.41672 12.74752 -0.004339 -0.005806 -0.004419
13.06337 16.12739 13.00105 -0.012455 0.004481 0.005709
11.83087 15.02939 12.37926 -0.009199 -0.001636 0.010154
3.49004 11.65024 6.31248 0.011081 0.011238 0.010334
5.26202 11.59681 6.12908 0.012297 -0.002279 -0.014290
4.52431 11.45679 7.74410 -0.008983 0.001197 -0.001878
9.20117 8.06422 9.44286 -0.013337 -0.008267 -0.020822
8.11871 9.19688 8.60294 0.001950 -0.005523 -0.000881
7.52116 8.22704 9.96913 -0.011316 0.003475 0.011147
13.36642 16.44610 4.07355 -0.017187 -0.000020 -0.017629
14.24496 17.02641 2.65065 0.000885 -0.000831 -0.014931
12.99254 0.90656 3.41517 -0.005077 -0.010157 -0.004755
13.70018 3.95107 6.23503 -0.019893 0.003786 0.012001
13.69891 4.75765 4.66704 0.004289 0.003054 0.000451
12.91405 3.16902 4.83553 0.000234 -0.004418 0.011873
15.83938 6.68585 7.06267 -0.015903 -0.015979 -0.023052
11.03243 6.33100 8.18111 -0.008139 0.006512 0.003739
0.69854 9.22765 8.95468 0.005981 -0.002348 -0.014252
16.15182 11.86432 11.14572 0.020351 -0.029160 0.077974
10.15758 9.17302 13.43483 -0.000619 0.018182 0.005749
9.17721 6.43720 16.43617 0.012439 -0.015576 -0.022532
15.03540 6.92235 0.67539 0.045503 -0.037907 -0.031586
10.71260 7.71299 15.46529 0.009088 -0.003673 0.017636
12.08558 7.08755 14.50297 0.014871 -0.001567 0.007540
10.93217 5.94972 15.23231 0.012403 0.008448 0.017725
-----------------------------------------------------------------------------------
total drift: 0.022770 -0.037873 0.068059
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.1771254677 eV
energy without entropy= -2279.2009763404 energy(sigma->0) = -2279.18507576
d Force = 0.1017960E-02[ 0.203E-05, 0.203E-02] d Energy = 0.9871465E-03 0.308E-04
d Force = 0.8294048E+00[ 0.826E+00, 0.833E+00] d Ewald = 0.8294047E+00 0.138E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2193910E-02 (-0.4168278E-01)
number of electron 1204.0000373 magnetization
augmentation part 54.0209290 magnetization
free energy = -0.227917932245E+04 energy without entropy= -0.227920314888E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7723415E-03 (-0.9713192E-03)
number of electron 1204.0000373 magnetization
augmentation part 54.0212998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8685
0.8685
free energy = -0.227918009479E+04 energy without entropy= -0.227920392351E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1135386E-03 (-0.2555425E-04)
number of electron 1204.0000373 magnetization
augmentation part 54.0211043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
1.0308 1.8253
free energy = -0.227917998125E+04 energy without entropy= -0.227920381300E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3522103E-04 (-0.3195359E-04)
number of electron 1204.0000373 magnetization
augmentation part 54.0210057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
1.9286 0.9511 0.7568
free energy = -0.227917994603E+04 energy without entropy= -0.227920377724E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1340741E-05 (-0.7272160E-05)
number of electron 1204.0000373 magnetization
augmentation part 54.0210057 magnetization
free energy = -0.227917994469E+04 energy without entropy= -0.227920377512E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.5092 2 -89.9758 3 -90.3019 4 -88.6726 5 -89.6418
6 -88.9042 7 -90.0190 8 -89.2637 9 -89.2565 10 -88.8407
11 -89.0616 12 -88.8667 13 -89.4125 14 -88.7337 15 -88.5769
16 -89.8797 17 -89.9196 18 -90.1564 19 -91.0113 20 -89.6032
21 -88.6468 22 -89.4864 23 -89.0135 24 -88.1979 25 -90.1238
26 -89.0519 27 -89.3007 28 -90.0654 29 -89.1175 30 -89.1722
31 -87.6882 32 -89.1456 33 -89.3309 34 -89.1641 35 -90.0094
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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
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total augmentation occupancy for first ion, spin component: 1
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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
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5204.46539 -8318.75269 -4998.84271 653.87090 -1722.43814 939.96008
Hartree 13000.81424 10469.41143 12472.26446 420.66032 -1725.55624 432.32988
E(xc) -4966.40848 -4968.08367 -4965.15269 1.45929 0.60098 1.48355
Local -22749.43680-17148.96500-22347.28254 -1040.53196 3500.63962 -1294.82926
n-local -578.28174 -581.65247 -542.65211 -12.39198 -3.85109 7.96586
augment 254.63290 256.67642 245.84121 0.63528 -2.27198 -5.43126
Kinetic 19035.15305 19119.07419 18896.67701 -20.39207 -37.28115 -115.51086
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -198.3553440 -162.6549021 -229.5104898 3.3097842 9.8419844 -34.0320015
in kB -63.0035222 -51.6640062 -72.8993177 1.0512853 3.1261053 -10.8095699
external PRESSURE = -62.5222820 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.042875000 0.058309402 0.000000000 -0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.042875000 0.000000000 17.150000000 -0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.190E+02 0.153E+02 0.259E+02 0.419E-12 0.597E-12 0.242E-12 0.190E+02 -.153E+02 -.259E+02 0.783E-02 0.433E-02 0.953E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72397 1.48120 17.07082 0.018114 -0.008608 0.000748
4.53092 1.47248 6.60279 -0.023309 -0.003224 0.000977
16.87702 4.72607 0.72808 0.000519 0.001752 -0.003940
5.34945 4.12202 5.06831 0.003417 -0.009488 0.001656
1.72133 1.81355 9.01042 0.013124 -0.000638 -0.011534
4.85643 1.79548 13.46880 -0.001515 -0.001643 -0.001960
1.66771 4.66811 10.61670 -0.016230 -0.001033 -0.006062
4.65459 4.61592 12.00426 0.021031 -0.000594 -0.001625
0.34614 7.88832 17.00190 -0.004975 -0.007276 0.004227
4.36338 7.13247 6.16034 -0.012260 -0.005730 0.011211
1.17103 10.23095 2.23081 -0.000974 0.008054 0.016678
4.21463 9.48844 3.76917 0.019190 0.012253 -0.002081
1.49753 6.44411 7.94107 0.011865 0.000025 0.000070
4.99105 6.83542 14.43988 0.002849 -0.002855 0.003826
5.11237 9.97641 13.87176 0.011929 -0.002613 -0.002533
1.38241 13.25090 0.05511 0.017775 0.002282 -0.005272
4.51227 13.77501 7.06526 -0.034626 0.005708 0.008062
1.69423 15.88361 2.19983 -0.019632 -0.005364 0.019299
4.14261 15.98152 4.66191 0.033045 -0.005731 0.003692
1.49381 14.59275 7.98187 0.021122 0.006632 -0.004206
4.47283 13.02129 14.80057 -0.013997 0.002913 -0.011949
1.63943 16.18368 10.72783 -0.018822 -0.003310 -0.002207
4.67615 15.86220 12.38823 0.025403 0.005246 -0.012032
6.94207 2.10292 15.71462 0.002811 0.011909 0.006496
10.00169 1.59701 6.56410 -0.023442 -0.011058 0.018291
7.07174 5.23304 2.96055 -0.005387 0.008321 0.000077
9.75778 4.05943 4.30160 0.026166 -0.002593 -0.008298
7.28813 1.45446 8.45089 0.034024 -0.005979 0.009563
9.91627 2.03989 14.64837 -0.019097 -0.011673 -0.016578
7.54837 4.33651 10.01462 -0.005632 0.002977 0.006910
9.83363 4.37499 12.46236 0.018888 -0.013934 -0.010829
7.22613 7.00130 0.34599 0.005746 -0.010720 -0.003638
10.00577 7.34739 5.68449 -0.024835 -0.001818 -0.007869
6.99863 9.88796 2.03506 -0.039574 -0.002014 -0.001593
9.75006 10.16962 3.91364 0.026791 0.005939 -0.002581
7.66947 6.85597 7.92148 0.007293 -0.010397 -0.012170
7.67005 11.17479 11.33917 -0.011774 -0.007598 -0.011940
10.29964 11.37043 12.89239 0.019325 0.012608 0.007235
7.22802 12.18847 16.62497 0.018823 -0.006273 0.007612
10.26556 13.24449 6.61338 -0.024268 0.001224 0.003422
7.12899 15.96787 3.34972 -0.054478 0.002277 0.016723
9.99974 15.98215 4.72500 0.022089 -0.001563 0.003214
7.49161 13.64201 8.63720 0.021684 0.002403 0.000067
10.27066 13.78864 14.80164 -0.031288 -0.010514 -0.023456
7.38921 16.13949 10.62408 -0.025771 -0.002595 0.002707
9.61624 16.50462 13.04165 0.032162 0.006148 0.006526
12.37899 1.15603 16.75048 0.011023 -0.020384 -0.012266
15.99139 1.31271 7.56975 -0.017327 0.000107 -0.013908
14.07571 3.25338 1.52189 -0.003835 -0.008716 -0.005247
15.39817 2.99106 4.69214 0.006083 -0.007557 -0.001459
12.93661 1.79921 8.99667 0.009049 0.001201 -0.000923
15.49807 0.15215 15.61872 -0.017937 -0.005403 -0.000049
13.05685 3.86796 11.46832 -0.006996 -0.003198 0.001945
15.92934 5.01580 12.30972 0.022149 0.010673 -0.008086
13.30716 8.01875 16.99942 0.006022 0.018596 -0.012878
17.01319 5.51708 5.62301 -0.001106 0.000514 -0.006375
12.14251 10.55734 1.56658 -0.035129 -0.013799 -0.003705
16.80935 10.30110 5.20655 0.002954 0.018158 -0.014920
15.33361 8.17075 14.42980 -0.020558 0.001532 0.010732
12.39091 12.14044 11.13047 -0.016975 0.001181 -0.009299
14.96087 11.26891 12.97599 0.033193 -0.006343 -0.010716
12.67097 13.57348 16.86071 0.011825 0.003389 -0.003230
16.05620 13.07437 6.83890 -0.014994 0.002259 -0.003243
11.96148 16.26198 2.04860 -0.024187 -0.000554 -0.008967
14.37159 13.41667 4.34844 0.006767 -0.004895 -0.004085
13.19659 13.25599 8.52311 0.024587 -0.000657 0.006337
15.70679 13.27896 15.31452 -0.021623 0.007196 0.006855
13.66908 15.77209 10.71590 -0.033003 0.005964 0.005493
16.21594 15.95089 12.77893 0.021136 0.005343 0.005543
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16.05586 12.31020 2.97251 0.003344 0.000048 -0.009914
14.60546 12.55143 1.98898 0.009262 0.010005 0.016874
13.44894 14.41649 12.74710 -0.008114 0.002554 -0.005845
13.06259 16.12747 13.00120 -0.009744 -0.000453 0.001345
11.83034 15.02928 12.37992 0.000536 0.000683 0.004295
3.49049 11.65078 6.31312 0.019745 0.014022 0.007214
5.26260 11.59680 6.12829 0.019625 -0.006175 -0.015510
4.52360 11.45685 7.74399 0.000890 0.001918 -0.005344
9.20058 8.06378 9.44160 -0.021438 -0.007939 -0.015092
8.11895 9.19662 8.60284 -0.005344 -0.002234 0.000024
7.52053 8.22719 9.96969 -0.019224 0.005244 0.023528
13.36535 16.44602 4.07275 -0.007375 -0.002721 -0.013248
14.24503 17.02635 2.64970 0.015028 -0.000267 -0.017130
12.99218 0.90615 3.41503 -0.002154 -0.002934 -0.006106
13.69898 3.95122 6.23555 -0.013974 0.005269 0.012065
13.69924 4.75769 4.66710 0.001381 0.002249 0.002215
12.91412 3.16875 4.83628 0.006736 0.001470 0.010044
15.83888 6.68625 7.06320 -0.004887 0.001256 0.004084
11.03191 6.33139 8.18152 -0.011506 -0.002648 0.000395
0.69880 9.22737 8.95384 0.007241 0.001966 -0.011444
16.15232 11.86399 11.14632 -0.003937 0.013327 -0.043766
10.15754 9.17368 13.43491 -0.001281 -0.010536 -0.004953
9.17791 6.43657 16.43528 -0.001360 -0.002601 -0.001158
15.03541 6.92204 0.67478 -0.019991 0.008198 -0.001801
10.71298 7.71287 15.46649 0.004871 0.001732 0.005284
12.08654 7.08745 14.50323 0.016190 0.001360 0.000492
10.93277 5.94999 15.23343 0.005330 0.001063 0.004627
-----------------------------------------------------------------------------------
total drift: 0.021684 -0.033453 0.069238
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.1799446910 eV
energy without entropy= -2279.2037751203 energy(sigma->0) = -2279.18788817
d Force = 0.2831166E-02[ 0.994E-03, 0.467E-02] d Energy = 0.2819223E-02 0.119E-04
d Force =-0.2094705E+01[-0.209E+01,-0.209E+01] d Ewald =-0.2094704E+01-0.264E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002819 1 .order -0.002831 -0.004668 -0.000994
(g-gl).g = 0.754E-02 g.g = 0.753E-02 gl.gl = 0.961E-02
g(Force) = 0.753E-02 g(Stress)= 0.000E+00 ortho =-0.606E-05
gamma = 0.78431
trial = 0.62019
opt step = 0.78803 (harmonic = 0.78803) maximal distance =0.00248081
next E = -2279.180091 (d E = -0.00297)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.7848715E-04 (-0.3038684E-02)
number of electron 1204.0000372 magnetization
augmentation part 54.0209547 magnetization
free energy = -0.227918002452E+04 energy without entropy= -0.227920384891E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6270246E-04 (-0.7731210E-04)
number of electron 1204.0000372 magnetization
augmentation part 54.0210746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8753
0.8753
free energy = -0.227918008722E+04 energy without entropy= -0.227920391180E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.9879775E-05 (-0.1770326E-05)
number of electron 1204.0000372 magnetization
augmentation part 54.0210746 magnetization
free energy = -0.227918007734E+04 energy without entropy= -0.227920390251E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.5092 2 -89.9750 3 -90.3024 4 -88.6723 5 -89.6415
6 -88.9039 7 -90.0190 8 -89.2633 9 -89.2573 10 -88.8404
11 -89.0622 12 -88.8667 13 -89.4122 14 -88.7331 15 -88.5765
16 -89.8802 17 -89.9189 18 -90.1561 19 -91.0088 20 -89.6020
21 -88.6469 22 -89.4862 23 -89.0132 24 -88.1974 25 -90.1247
26 -89.0514 27 -89.3010 28 -90.0654 29 -89.1169 30 -89.1721
31 -87.6879 32 -89.1449 33 -89.3312 34 -89.1638 35 -90.0097
36 -88.8470 37 -88.5553 38 -89.2900 39 -87.9664 40 -90.6554
41 -91.3697 42 -90.9551 43 -90.1136 44 -89.0095 45 -89.8719
46 -89.2095 47 -90.1209 48 -88.5589 49 -90.5034 50 -89.1572
51 -88.8949 52 -89.3236 53 -88.5625 54 -89.3579 55 -89.4555
56 -89.2809 57 -89.2300 58 -88.9702 59 -89.0426 60 -89.4032
61 -89.4753 62 -89.4798 63 -89.7138 64 -89.7764 65 -88.0738
66 -90.4222 67 -90.2102 68 -89.3121 69 -89.8274 70 -54.0483
71 -54.2577 72 -52.8425 73 -53.4096 74 -52.8468 75 -53.3264
76 -53.0897 77 -53.0635 78 -54.7461 79 -52.7269 80 -52.9599
81 -53.3751 82 -53.2368 83 -52.9022 84 -52.8551 85 -53.0844
86 -53.1971 87 -52.2498 88 -52.4786 89 -53.6608 90 -53.0936
91 -52.8083 92 -53.3838 93 -51.8833 94 -53.3859 95 -54.2119
96 -52.8632 97 -53.4296 98 -53.1089 99 -53.3640 100 -53.2672
101 -54.3938 102 -53.1426 103 -53.0887 104 -53.1467 105 -53.3689
106 -53.3446 107 -52.5733 108 -52.8742 109 -52.7197 110 -52.5308
111 -53.1324 112 -52.4126 113 -51.5814 114 -54.5236 115 -52.8388
116 -53.7401 117 -53.1816 118 -52.6544 119 -53.3519 120 -52.8760
121 -52.7880 122 -53.1524 123 -52.6519 124 -53.1182 125 -52.6347
126 -53.6060 127 -53.3900 128 -54.0740 129 -75.3021 130 -75.0359
131 -75.3112 132 -75.4299 133 -75.0678 134 -75.3796 135 -74.9140
136 -75.2431 137 -75.7084 138 -76.5127 139 -75.1790 140 -74.9224
141 -75.5689 142 -75.5579 143 -74.6203 144 -75.6741 145 -75.9607
146 -75.6550 147 -75.9676 148 -77.2576 149 -76.0811 150 -75.5292
151 -75.5300 152 -75.3326 153 -75.1251 154 -75.2010 155 -75.5523
156 -75.5406 157 -75.2837 158 -75.6174 159 -75.5816 160 -75.4311
161 -74.3840 162 -75.1617 163 -71.5362 164 -74.4267 165 -74.9938
166 -74.9854 167 -75.3319 168 -74.8393 169 -75.3916 170 -75.0247
171 -75.2390 172 -74.8899 173 -75.2533 174 -74.9254 175 -75.1435
176 -75.1341 177 -74.6679 178 -73.5230 179 -76.0619 180 -76.0023
181 -76.0974 182 -77.2624 183 -75.6368 184 -75.5376 185 -75.1895
186 -75.4008 187 -75.0865 188 -75.3935 189 -74.1744 190 -75.8343
191 -76.4983 192 -75.7213 193 -74.8922 194 -75.4940 195 -75.0294
196 -75.4070 197 -75.4730 198 -75.4101 199 -75.4967 200 -75.3569
201 -75.2765 202 -75.1303 203 -75.4783 204 -75.4013 205 -75.4339
206 -75.3518 207 -75.1787 208 -75.6185 209 -75.5929 210 -75.3788
211 -75.4225 212 -75.5158 213 -75.3651 214 -75.3321 215 -75.5265
216 -75.1794 217 -36.7822 218 -35.8227 219 -35.1475 220 -36.9763
221 -35.7650 222 -37.0706 223 -35.1605 224 -35.0473 225 -35.4470
226 -34.9196 227 -33.9760 228 -35.2831 229 -37.6384 230 -35.2324
231 -35.4300 232 -35.4209 233 -36.6515 234 -36.6478 235 -35.6073
236 -36.0098 237 -35.4139 238 -37.6589 239 -37.9851 240 -36.9274
241 -37.1716 242 -36.7122 243 -37.0821 244 -37.0186 245 -37.0215
246 -36.5747 247 -36.8025 248 -37.2325 249 -37.0892 250 -36.5643
251 -36.8943 252 -36.9179 253 -37.0884 254 -36.1902 255 -36.1342
256 -36.8621 257 -36.9945 258 -36.4447 259 -37.1313 260 -36.0825
261 -37.3468 262 -38.0765 263 -36.8606 264 -37.2459 265 -36.9710
266 -37.1115 267 -37.1513 268 -37.0056 269 -36.8409 270 -37.2149
271 -37.2989 272 -36.9571 273 -37.7304 274 -37.9464 275 -36.9594
276 -37.1797 277 -36.8173 278 -37.2343 279 -36.9563 280 -37.0436
281 -36.4976 282 -36.6113 283 -37.2415 284 -37.0781 285 -36.7430
286 -36.8163 287 -36.8257 288 -37.1055 289 -36.1642 290 -36.6109
291 -36.8848 292 -36.9979 293 -36.3533 294 -37.0689 295 -36.1125
296 -37.3977 297 -38.2346 298 -36.9017 299 -37.1085 300 -36.9216
301 -37.1261 302 -37.2651 303 -37.0124 304 -37.0061 305 -37.1757
306 -37.4040 307 -37.1603 308 -36.5731 309 -36.5479 310 -36.6608
311 -36.7783 312 -36.7143 313 -36.7996 314 -36.6007 315 -36.6088
316 -36.6603 317 -36.3236 318 -36.1933 319 -36.5142 320 -37.0571
321 -36.9608 322 -37.1468 323 -36.3286 324 -36.4384 325 -36.4077
326 -35.5402 327 -35.5215 328 -35.5033 329 -37.6874 330 -38.0581
331 -38.0303 332 -36.8630 333 -36.7185 334 -36.8301 335 -37.5723
336 -37.4337 337 -37.1814 338 -37.1324 339 -37.1266 340 -37.2964
341 -36.4975 342 -36.5803 343 -36.4550 344 -37.1580 345 -37.2182
346 -37.2381 347 -36.6504 348 -36.6791 349 -36.6400 350 -36.6828
351 -36.5811 352 -36.5401 353 -37.0032 354 -36.9422 355 -36.9086
356 -36.5338 357 -36.6327 358 -36.4860 359 -36.8356 360 -36.8675
361 -36.9998 362 -36.4299 363 -36.5257 364 -36.5157 365 -37.3959
366 -37.6077 367 -37.5290 368 -37.1391 369 -37.2075 370 -37.3201
371 -39.2145 372 -36.7077 373 -37.0076 374 -39.7621 375 -39.5648
376 -38.9396 377 -39.7303 378 -36.3377 379 -36.5051 380 -36.2115
E-fermi : 0.7898 XC(G=0): -7.1998 alpha+bet : -6.6573
Fermi energy: 0.7898409369
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6380 2.00000
2 -21.2030 2.00000
3 -20.6529 2.00000
4 -20.5150 2.00000
5 -20.5032 2.00000
6 -20.3956 2.00000
7 -20.3356 2.00000
8 -20.2663 2.00000
9 -20.2358 2.00000
10 -20.2111 2.00000
11 -20.1888 2.00000
12 -20.1597 2.00000
13 -20.1413 2.00000
14 -20.1034 2.00000
15 -20.0996 2.00000
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17 -20.0189 2.00000
18 -19.9190 2.00000
19 -19.8720 2.00000
20 -19.8302 2.00000
21 -19.8023 2.00000
22 -19.7722 2.00000
23 -19.7354 2.00000
24 -19.7171 2.00000
25 -19.6942 2.00000
26 -19.6681 2.00000
27 -19.6648 2.00000
28 -19.6325 2.00000
29 -19.6208 2.00000
30 -19.6101 2.00000
31 -19.5807 2.00000
32 -19.5593 2.00000
33 -19.5174 2.00000
34 -19.4797 2.00000
35 -19.4649 2.00000
36 -19.4457 2.00000
37 -19.4205 2.00000
38 -19.4000 2.00000
39 -19.3487 2.00000
40 -19.3278 2.00000
41 -19.3065 2.00000
42 -19.3018 2.00000
43 -19.2802 2.00000
44 -19.2738 2.00000
45 -19.2313 2.00000
46 -19.2252 2.00000
47 -19.1913 2.00000
48 -19.1871 2.00000
49 -19.1802 2.00000
50 -19.1431 2.00000
51 -19.1359 2.00000
52 -19.1234 2.00000
53 -19.1037 2.00000
54 -19.0834 2.00000
55 -19.0613 2.00000
56 -19.0477 2.00000
57 -19.0307 2.00000
58 -19.0230 2.00000
59 -19.0058 2.00000
60 -18.9802 2.00000
61 -18.9664 2.00000
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63 -18.9464 2.00000
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83 -18.3324 2.00000
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88 -15.1504 2.00000
89 -13.6200 2.00000
90 -13.5478 2.00000
91 -13.2343 2.00000
92 -13.0478 2.00000
93 -12.9525 2.00000
94 -12.8488 2.00000
95 -12.7699 2.00000
96 -12.7364 2.00000
97 -12.7250 2.00000
98 -12.6743 2.00000
99 -12.6218 2.00000
100 -12.5589 2.00000
101 -12.5269 2.00000
102 -12.4823 2.00000
103 -12.4650 2.00000
104 -12.4255 2.00000
105 -12.4017 2.00000
106 -12.3758 2.00000
107 -12.3389 2.00000
108 -12.3132 2.00000
109 -12.2880 2.00000
110 -12.2728 2.00000
111 -12.2290 2.00000
112 -12.2196 2.00000
113 -12.1962 2.00000
114 -12.1433 2.00000
115 -12.1385 2.00000
116 -12.1095 2.00000
117 -12.0997 2.00000
118 -12.0661 2.00000
119 -12.0487 2.00000
120 -11.9969 2.00000
121 -11.9810 2.00000
122 -11.9410 2.00000
123 -11.9193 2.00000
124 -11.9108 2.00000
125 -11.8880 2.00000
126 -11.8682 2.00000
127 -11.8450 2.00000
128 -11.8306 2.00000
129 -11.8236 2.00000
130 -11.7800 2.00000
131 -11.7531 2.00000
132 -11.7280 2.00000
133 -11.7198 2.00000
134 -11.6829 2.00000
135 -11.6211 2.00000
136 -11.6039 2.00000
137 -11.5993 2.00000
138 -11.5807 2.00000
139 -11.5263 2.00000
140 -11.5113 2.00000
141 -11.4628 2.00000
142 -11.4113 2.00000
143 -11.3935 2.00000
144 -11.3115 2.00000
145 -11.1558 2.00000
146 -11.0530 2.00000
147 -11.0474 2.00000
148 -10.6262 2.00000
149 -10.4774 2.00000
150 -10.3787 2.00000
151 -10.1418 2.00000
152 -10.0920 2.00000
153 -10.0595 2.00000
154 -9.8786 2.00000
155 -9.8304 2.00000
156 -9.8143 2.00000
157 -9.7741 2.00000
158 -9.6476 2.00000
159 -9.5916 2.00000
160 -9.4811 2.00000
161 -9.4725 2.00000
162 -9.3982 2.00000
163 -9.3742 2.00000
164 -9.3293 2.00000
165 -9.3043 2.00000
166 -9.1942 2.00000
167 -9.1803 2.00000
168 -9.1607 2.00000
169 -9.0733 2.00000
170 -8.9842 2.00000
171 -8.9664 2.00000
172 -8.9174 2.00000
173 -8.8777 2.00000
174 -8.8317 2.00000
175 -8.7985 2.00000
176 -8.7278 2.00000
177 -8.6930 2.00000
178 -8.6457 2.00000
179 -8.5834 2.00000
180 -8.4438 2.00000
181 -8.3976 2.00000
182 -8.3229 2.00000
183 -8.2729 2.00000
184 -8.2152 2.00000
185 -8.1840 2.00000
186 -8.1657 2.00000
187 -8.0911 2.00000
188 -8.0786 2.00000
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190 -7.9775 2.00000
191 -7.9543 2.00000
192 -7.9104 2.00000
193 -7.8390 2.00000
194 -7.7794 2.00000
195 -7.7347 2.00000
196 -7.6993 2.00000
197 -7.6588 2.00000
198 -7.6251 2.00000
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200 -7.5674 2.00000
201 -7.5341 2.00000
202 -7.5126 2.00000
203 -7.4775 2.00000
204 -7.4278 2.00000
205 -7.4042 2.00000
206 -7.3333 2.00000
207 -7.3307 2.00000
208 -7.2834 2.00000
209 -7.2610 2.00000
210 -7.2380 2.00000
211 -7.2007 2.00000
212 -7.1800 2.00000
213 -7.1335 2.00000
214 -7.1194 2.00000
215 -7.0820 2.00000
216 -7.0475 2.00000
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218 -6.9858 2.00000
219 -6.9615 2.00000
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240 -6.1654 2.00000
241 -6.1520 2.00000
242 -6.1193 2.00000
243 -6.0902 2.00000
244 -6.0644 2.00000
245 -6.0405 2.00000
246 -6.0320 2.00000
247 -6.0018 2.00000
248 -5.9966 2.00000
249 -5.9548 2.00000
250 -5.9053 2.00000
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253 -5.8201 2.00000
254 -5.7796 2.00000
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257 -5.7372 2.00000
258 -5.7288 2.00000
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260 -5.7028 2.00000
261 -5.6866 2.00000
262 -5.6530 2.00000
263 -5.6365 2.00000
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280 -5.3562 2.00000
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290 -5.2144 2.00000
291 -5.2011 2.00000
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294 -5.1704 2.00000
295 -5.1519 2.00000
296 -5.1458 2.00000
297 -5.1390 2.00000
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305 -5.0253 2.00000
306 -5.0153 2.00000
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310 -4.9550 2.00000
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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
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5204.11120 -8318.80718 -4998.57545 654.16016 -1722.46381 939.77808
Hartree 13001.26827 10469.43728 12472.39800 420.84191 -1725.57031 432.35397
E(xc) -4966.40621 -4968.08179 -4965.15166 1.45933 0.60085 1.47511
Local -22750.26351-17148.92520-22347.64133 -1041.00214 3500.66860 -1294.90174
n-local -578.29628 -581.66499 -542.65467 -12.38796 -3.84476 8.00335
augment 254.63652 256.67892 245.84183 0.63489 -2.27245 -5.43419
Kinetic 19035.17234 19119.06637 18896.65920 -20.39278 -37.29313 -115.14613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -198.3631827 -162.6597149 -229.4871947 3.3134165 9.8249751 -33.8715477
in kB -63.0060120 -51.6655349 -72.8919185 1.0524391 3.1207026 -10.7586050
external PRESSURE = -62.5211551 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.187E+02 0.152E+02 0.260E+02 0.863E-12 -.156E-12 -.824E-12 0.187E+02 -.153E+02 -.259E+02 0.166E-01 0.317E-01 -.173E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72407 1.48107 17.07080 0.017319 -0.008503 0.002035
4.53109 1.47244 6.60289 -0.028987 -0.006075 -0.001195
16.87697 4.72608 0.72818 0.001054 0.001269 -0.005047
5.34952 4.12201 5.06832 0.004640 -0.011308 0.004962
1.72124 1.81357 9.01043 0.014937 -0.002009 -0.013900
4.85643 1.79558 13.46889 0.001422 -0.003694 -0.004342
1.66769 4.66807 10.61658 -0.014868 -0.001265 -0.004770
4.65441 4.61588 12.00422 0.025530 0.000046 0.000337
0.34604 7.88832 17.00179 -0.004163 -0.007977 0.005595
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7.33620 7.30554 15.10438 0.005853 -0.000225 0.000973
6.05846 12.81826 10.29708 -0.013955 -0.000173 0.017127
8.33098 12.70124 14.61371 0.007840 0.002648 -0.002220
15.14070 0.65305 5.37648 0.015342 0.007300 0.012920
16.32161 2.77757 2.41279 0.003702 -0.001823 -0.017958
15.14837 2.46787 9.46659 -0.015719 -0.000252 -0.006654
11.61584 3.12523 7.46414 0.001886 -0.011861 -0.001736
12.13890 0.48357 10.80804 -0.006421 0.000662 0.014539
14.39354 5.97674 13.80976 -0.011077 0.007144 0.007242
13.25825 16.49068 15.39108 0.010196 0.011430 0.003789
15.07207 9.01947 12.11992 0.005453 0.007872 -0.006693
10.81516 12.37785 0.56148 -0.010623 -0.004926 0.009742
16.49228 14.55674 4.89738 0.010689 0.009521 -0.018862
13.72696 14.84475 1.49320 -0.007924 -0.012150 -0.021457
0.25230 14.69897 14.28811 -0.009771 0.008410 -0.016932
6.50903 4.19521 7.21644 -0.007293 0.001583 0.009790
7.39756 3.23987 6.03306 -0.002847 0.003117 -0.000520
7.51130 5.00212 6.00250 0.000151 0.005510 0.000021
3.61868 3.12953 15.11629 -0.005363 0.003598 0.010212
2.52738 2.02654 14.23085 0.019079 0.001453 0.011744
3.57339 1.39927 15.52913 -0.005531 0.002035 0.008290
3.38622 7.04422 16.30954 -0.006411 0.004035 0.012485
2.55490 6.44612 14.83972 0.014367 0.002309 0.010958
3.60504 5.36296 15.79546 -0.002965 -0.004137 0.006442
5.20533 8.91037 16.19775 0.004004 0.003471 -0.004534
4.96300 10.66018 16.37905 -0.000603 0.003356 0.000385
3.67087 9.63664 15.69693 -0.011565 -0.001233 0.008955
0.40919 16.21391 6.39819 0.007728 -0.003874 0.002521
2.08922 16.65704 6.75319 0.000704 -0.003626 -0.004323
1.71936 15.29284 5.66841 0.008993 -0.005961 -0.007984
6.24490 7.42153 3.56966 0.015117 -0.006321 0.009104
7.09667 6.73588 4.96524 0.003495 0.002788 0.001159
8.00033 7.40685 3.59804 0.009768 0.004511 -0.001065
7.01245 9.68324 16.16568 -0.008274 -0.007208 0.001336
7.81724 10.50524 14.79809 -0.001376 -0.005781 -0.008230
8.67899 10.19277 16.29965 -0.020038 0.009982 -0.009869
7.24465 14.79321 1.22700 0.004108 -0.004881 0.001819
6.73587 16.49888 1.00848 0.011817 -0.004964 0.022950
8.46705 16.11574 1.33940 0.020364 0.000989 -0.021844
16.20829 15.91416 7.72024 0.009278 -0.007677 -0.007655
15.70534 16.69238 9.20835 0.001486 0.003062 -0.003193
14.54520 16.49659 7.87847 0.011318 0.005638 0.001642
12.25079 4.40870 2.52598 -0.017554 -0.004623 0.014145
13.64438 5.53396 2.41589 -0.005712 -0.014444 -0.007295
12.65671 5.17691 0.97081 0.009747 -0.013075 0.011484
17.01693 15.72967 16.83462 0.000134 0.000025 -0.007420
15.34804 15.09883 16.89594 -0.000898 0.002901 -0.002064
15.75098 16.50903 0.68823 -0.005276 -0.001483 -0.000233
14.31182 2.04151 12.61028 0.005863 -0.004675 -0.006346
13.48683 3.09353 13.78527 -0.004374 -0.001491 -0.008421
12.53531 1.91439 12.85832 0.003497 -0.001077 0.001526
0.95269 7.53883 4.64800 0.002326 -0.007822 -0.002489
1.40695 6.08102 3.73418 0.019666 -0.004576 -0.012281
16.95789 6.82481 3.53103 0.019368 -0.011046 0.019829
14.59196 9.90635 4.16911 0.018128 -0.002051 0.018869
15.38022 8.36403 4.57275 0.005579 0.000591 0.004887
14.63196 9.33614 5.85144 -0.022433 -0.003698 0.023735
11.38655 14.37653 10.28120 0.004488 0.003918 0.008616
10.42286 12.91445 10.12327 0.024667 0.009548 0.023660
10.47289 13.75785 11.66750 -0.007409 0.010381 0.011789
15.70784 13.91823 2.30322 0.008849 0.007791 -0.006993
16.05591 12.31010 2.97227 0.002916 0.001977 -0.008732
14.60551 12.55140 1.98907 0.010386 0.012401 0.019158
13.44885 14.41642 12.74699 -0.008902 0.004437 -0.006055
13.06237 16.12750 13.00123 -0.008985 -0.001476 0.000395
11.83019 15.02925 12.38009 0.002958 0.001296 0.002658
3.49061 11.65093 6.31329 0.021877 0.014725 0.006197
5.26275 11.59680 6.12807 0.021459 -0.007167 -0.015691
4.52341 11.45687 7.74396 0.003660 0.002062 -0.006166
9.20042 8.06366 9.44126 -0.023410 -0.007906 -0.013363
8.11902 9.19655 8.60281 -0.007457 -0.001364 0.000358
7.52036 8.22723 9.96984 -0.021150 0.005779 0.026541
13.36506 16.44600 4.07254 -0.004698 -0.003319 -0.012317
14.24505 17.02633 2.64944 0.018267 -0.000076 -0.017403
12.99208 0.90604 3.41499 -0.001196 -0.001332 -0.006600
13.69865 3.95126 6.23569 -0.012354 0.005698 0.012219
13.69932 4.75770 4.66711 0.000578 0.002444 0.002567
12.91414 3.16868 4.83648 0.008097 0.002789 0.009455
15.83874 6.68635 7.06334 -0.001900 0.005767 0.011187
11.03177 6.33149 8.18163 -0.012118 -0.004744 -0.000819
0.69887 9.22729 8.95361 0.007561 0.003066 -0.010670
16.15246 11.86389 11.14649 -0.010505 0.024612 -0.076291
10.15753 9.17386 13.43493 -0.001441 -0.017665 -0.007519
9.17811 6.43640 16.43504 -0.004764 0.000005 0.003260
15.03541 6.92195 0.67461 -0.035528 0.019041 0.005146
10.71308 7.71284 15.46681 0.004060 0.002882 0.002120
12.08680 7.08742 14.50330 0.016442 0.002066 -0.000963
10.93294 5.95007 15.23374 0.003646 -0.000595 0.001260
-----------------------------------------------------------------------------------
total drift: 0.020781 -0.032206 0.067930
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.1800773416 eV
energy without entropy= -2279.2039025072 energy(sigma->0) = -2279.18801906
d Force = 0.1427378E-03[ 0.164E-04, 0.269E-03] d Energy = 0.1326506E-03 0.101E-04
d Force =-0.5669443E+00[-0.567E+00,-0.567E+00] d Ewald =-0.5669441E+00-0.190E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1861143E-02 (-0.2545392E-01)
number of electron 1204.0000369 magnetization
augmentation part 54.0204229 magnetization
free energy = -0.227918194836E+04 energy without entropy= -0.227920572154E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4813463E-03 (-0.5927492E-03)
number of electron 1204.0000369 magnetization
augmentation part 54.0202830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9012
0.9012
free energy = -0.227918242971E+04 energy without entropy= -0.227920620116E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4905839E-04 (-0.1562347E-04)
number of electron 1204.0000369 magnetization
augmentation part 54.0204782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
1.0231 1.8743
free energy = -0.227918238065E+04 energy without entropy= -0.227920615602E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1648163E-04 (-0.1321941E-04)
number of electron 1204.0000369 magnetization
augmentation part 54.0203329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
2.1104 0.8706 0.8706
free energy = -0.227918236417E+04 energy without entropy= -0.227920614005E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.6831979E-06 (-0.2382813E-05)
number of electron 1204.0000369 magnetization
augmentation part 54.0203329 magnetization
free energy = -0.227918236349E+04 energy without entropy= -0.227920613858E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.5092 2 -89.9739 3 -90.3028 4 -88.6695 5 -89.6401
6 -88.9022 7 -90.0187 8 -89.2630 9 -89.2572 10 -88.8392
11 -89.0636 12 -88.8678 13 -89.4117 14 -88.7318 15 -88.5763
16 -89.8802 17 -89.9176 18 -90.1562 19 -91.0132 20 -89.6051
21 -88.6464 22 -89.4843 23 -89.0122 24 -88.1969 25 -90.1270
26 -89.0508 27 -89.2990 28 -90.0652 29 -89.1167 30 -89.1722
31 -87.6890 32 -89.1450 33 -89.3311 34 -89.1628 35 -90.0094
36 -88.8466 37 -88.5536 38 -89.2877 39 -87.9665 40 -90.6556
41 -91.3670 42 -90.9560 43 -90.1131 44 -89.0101 45 -89.8736
46 -89.2122 47 -90.1217 48 -88.5596 49 -90.5012 50 -89.1592
51 -88.8950 52 -89.3237 53 -88.5617 54 -89.3595 55 -89.4581
56 -89.2820 57 -89.2285 58 -88.9702 59 -89.0429 60 -89.4025
61 -89.4721 62 -89.4783 63 -89.7144 64 -89.7764 65 -88.0763
66 -90.4217 67 -90.2092 68 -89.3128 69 -89.8258 70 -54.0488
71 -54.2573 72 -52.8413 73 -53.4098 74 -52.8474 75 -53.3268
76 -53.0901 77 -53.0635 78 -54.7465 79 -52.7259 80 -52.9592
81 -53.3746 82 -53.2374 83 -52.9007 84 -52.8531 85 -53.0858
86 -53.1961 87 -52.2502 88 -52.4778 89 -53.6612 90 -53.0919
91 -52.8057 92 -53.3831 93 -51.8847 94 -53.3869 95 -54.2113
96 -52.8644 97 -53.4296 98 -53.1097 99 -53.3647 100 -53.2686
101 -54.3929 102 -53.1414 103 -53.0869 104 -53.1482 105 -53.3685
106 -53.3439 107 -52.5702 108 -52.8747 109 -52.7197 110 -52.5301
111 -53.1342 112 -52.4128 113 -51.5813 114 -54.5217 115 -52.8398
116 -53.7380 117 -53.1816 118 -52.6536 119 -53.3537 120 -52.8771
121 -52.7886 122 -53.1547 123 -52.6532 124 -53.1172 125 -52.6347
126 -53.6058 127 -53.3920 128 -54.0742 129 -75.3017 130 -75.0359
131 -75.3088 132 -75.4284 133 -75.0672 134 -75.3787 135 -74.9136
136 -75.2406 137 -75.7067 138 -76.5133 139 -75.1775 140 -74.9270
141 -75.5654 142 -75.5579 143 -74.6199 144 -75.6734 145 -75.9635
146 -75.6545 147 -75.9704 148 -77.2652 149 -76.0818 150 -75.5336
151 -75.5294 152 -75.3319 153 -75.1244 154 -75.2055 155 -75.5512
156 -75.5399 157 -75.2806 158 -75.6238 159 -75.5769 160 -75.4320
161 -74.3843 162 -75.1609 163 -71.5336 164 -74.4263 165 -74.9899
166 -74.9860 167 -75.3311 168 -74.8384 169 -75.3935 170 -75.0200
171 -75.2409 172 -74.8888 173 -75.2525 174 -74.9268 175 -75.1437
176 -75.1291 177 -74.6690 178 -73.5227 179 -76.0630 180 -76.0035
181 -76.0987 182 -77.2565 183 -75.6390 184 -75.5334 185 -75.1915
186 -75.4016 187 -75.0895 188 -75.3912 189 -74.1727 190 -75.8345
191 -76.4986 192 -75.7224 193 -74.8919 194 -75.4983 195 -75.0279
196 -75.4051 197 -75.4734 198 -75.4108 199 -75.4975 200 -75.3601
201 -75.2771 202 -75.1272 203 -75.4755 204 -75.4060 205 -75.4288
206 -75.3571 207 -75.1774 208 -75.6217 209 -75.5918 210 -75.3793
211 -75.4227 212 -75.5158 213 -75.3652 214 -75.3294 215 -75.5274
216 -75.1758 217 -36.7810 218 -35.8266 219 -35.1489 220 -36.9780
221 -35.7652 222 -37.0710 223 -35.1585 224 -35.0488 225 -35.4508
226 -34.9200 227 -33.9739 228 -35.2909 229 -37.6374 230 -35.2325
231 -35.4272 232 -35.4141 233 -36.6597 234 -36.6479 235 -35.6072
236 -36.0149 237 -35.4154 238 -37.6582 239 -37.9872 240 -36.9222
241 -37.1703 242 -36.7105 243 -37.0862 244 -37.0206 245 -37.0201
246 -36.5754 247 -36.8011 248 -37.2301 249 -37.0887 250 -36.5661
251 -36.8939 252 -36.9164 253 -37.0863 254 -36.1890 255 -36.1307
256 -36.8653 257 -36.9965 258 -36.4452 259 -37.1343 260 -36.0819
261 -37.3442 262 -38.0777 263 -36.8587 264 -37.2456 265 -36.9752
266 -37.1140 267 -37.1523 268 -37.0069 269 -36.8428 270 -37.2173
271 -37.2987 272 -36.9537 273 -37.7327 274 -37.9443 275 -36.9636
276 -37.1798 277 -36.8194 278 -37.2332 279 -36.9562 280 -37.0439
281 -36.4985 282 -36.6083 283 -37.2446 284 -37.0820 285 -36.7404
286 -36.8149 287 -36.8267 288 -37.1075 289 -36.1635 290 -36.6120
291 -36.8836 292 -36.9970 293 -36.3512 294 -37.0659 295 -36.1130
296 -37.4012 297 -38.2335 298 -36.9016 299 -37.1117 300 -36.9199
301 -37.1253 302 -37.2667 303 -37.0112 304 -37.0035 305 -37.1742
306 -37.4055 307 -37.1624 308 -36.5696 309 -36.5481 310 -36.6589
311 -36.7768 312 -36.7186 313 -36.7984 314 -36.5970 315 -36.6118
316 -36.6581 317 -36.3237 318 -36.1938 319 -36.5110 320 -37.0592
321 -36.9627 322 -37.1447 323 -36.3325 324 -36.4382 325 -36.4045
326 -35.5359 327 -35.5184 328 -35.5060 329 -37.6839 330 -38.0601
331 -38.0239 332 -36.8594 333 -36.7188 334 -36.8333 335 -37.5667
336 -37.4367 337 -37.1836 338 -37.1323 339 -37.1277 340 -37.2960
341 -36.4953 342 -36.5814 343 -36.4553 344 -37.1590 345 -37.2121
346 -37.2445 347 -36.6570 348 -36.6802 349 -36.6348 350 -36.6818
351 -36.5881 352 -36.5341 353 -36.9992 354 -36.9427 355 -36.9132
356 -36.5341 357 -36.6321 358 -36.4861 359 -36.8403 360 -36.8598
361 -36.9993 362 -36.4350 363 -36.5263 364 -36.5089 365 -37.3997
366 -37.6044 367 -37.5315 368 -37.1376 369 -37.2077 370 -37.3230
371 -39.2181 372 -36.7075 373 -37.0042 374 -39.7452 375 -39.5565
376 -38.9431 377 -39.7341 378 -36.3416 379 -36.5034 380 -36.2169
E-fermi : 0.7936 XC(G=0): -7.1998 alpha+bet : -6.6573
Fermi energy: 0.7936031726
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6394 2.00000
2 -21.2042 2.00000
3 -20.6517 2.00000
4 -20.5162 2.00000
5 -20.5037 2.00000
6 -20.3972 2.00000
7 -20.3348 2.00000
8 -20.2671 2.00000
9 -20.2380 2.00000
10 -20.2119 2.00000
11 -20.1893 2.00000
12 -20.1600 2.00000
13 -20.1402 2.00000
14 -20.1034 2.00000
15 -20.0967 2.00000
16 -20.0726 2.00000
17 -20.0195 2.00000
18 -19.9197 2.00000
19 -19.8727 2.00000
20 -19.8308 2.00000
21 -19.8019 2.00000
22 -19.7720 2.00000
23 -19.7349 2.00000
24 -19.7164 2.00000
25 -19.6938 2.00000
26 -19.6685 2.00000
27 -19.6646 2.00000
28 -19.6322 2.00000
29 -19.6194 2.00000
30 -19.6099 2.00000
31 -19.5808 2.00000
32 -19.5593 2.00000
33 -19.5180 2.00000
34 -19.4790 2.00000
35 -19.4645 2.00000
36 -19.4459 2.00000
37 -19.4201 2.00000
38 -19.3998 2.00000
39 -19.3490 2.00000
40 -19.3284 2.00000
41 -19.3072 2.00000
42 -19.3023 2.00000
43 -19.2802 2.00000
44 -19.2731 2.00000
45 -19.2318 2.00000
46 -19.2256 2.00000
47 -19.1900 2.00000
48 -19.1851 2.00000
49 -19.1804 2.00000
50 -19.1431 2.00000
51 -19.1399 2.00000
52 -19.1224 2.00000
53 -19.1047 2.00000
54 -19.0834 2.00000
55 -19.0624 2.00000
56 -19.0476 2.00000
57 -19.0306 2.00000
58 -19.0228 2.00000
59 -19.0062 2.00000
60 -18.9803 2.00000
61 -18.9662 2.00000
62 -18.9480 2.00000
63 -18.9455 2.00000
64 -18.9341 2.00000
65 -18.9043 2.00000
66 -18.8629 2.00000
67 -18.8571 2.00000
68 -18.8550 2.00000
69 -18.8503 2.00000
70 -18.7906 2.00000
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73 -18.7644 2.00000
74 -18.7317 2.00000
75 -18.7034 2.00000
76 -18.6644 2.00000
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78 -18.6272 2.00000
79 -18.6160 2.00000
80 -18.5725 2.00000
81 -18.4841 2.00000
82 -18.3571 2.00000
83 -18.3316 2.00000
84 -18.2890 2.00000
85 -18.0423 2.00000
86 -17.9619 2.00000
87 -17.1761 2.00000
88 -15.1446 2.00000
89 -13.6197 2.00000
90 -13.5439 2.00000
91 -13.2345 2.00000
92 -13.0475 2.00000
93 -12.9528 2.00000
94 -12.8492 2.00000
95 -12.7704 2.00000
96 -12.7368 2.00000
97 -12.7250 2.00000
98 -12.6749 2.00000
99 -12.6226 2.00000
100 -12.5592 2.00000
101 -12.5274 2.00000
102 -12.4832 2.00000
103 -12.4656 2.00000
104 -12.4256 2.00000
105 -12.4024 2.00000
106 -12.3760 2.00000
107 -12.3394 2.00000
108 -12.3134 2.00000
109 -12.2882 2.00000
110 -12.2729 2.00000
111 -12.2288 2.00000
112 -12.2196 2.00000
113 -12.1956 2.00000
114 -12.1430 2.00000
115 -12.1380 2.00000
116 -12.1096 2.00000
117 -12.0989 2.00000
118 -12.0659 2.00000
119 -12.0490 2.00000
120 -11.9965 2.00000
121 -11.9810 2.00000
122 -11.9418 2.00000
123 -11.9195 2.00000
124 -11.9102 2.00000
125 -11.8884 2.00000
126 -11.8686 2.00000
127 -11.8452 2.00000
128 -11.8311 2.00000
129 -11.8245 2.00000
130 -11.7803 2.00000
131 -11.7532 2.00000
132 -11.7278 2.00000
133 -11.7194 2.00000
134 -11.6834 2.00000
135 -11.6210 2.00000
136 -11.6036 2.00000
137 -11.5990 2.00000
138 -11.5807 2.00000
139 -11.5260 2.00000
140 -11.5120 2.00000
141 -11.4624 2.00000
142 -11.4110 2.00000
143 -11.3932 2.00000
144 -11.3109 2.00000
145 -11.1569 2.00000
146 -11.0526 2.00000
147 -11.0475 2.00000
148 -10.6277 2.00000
149 -10.4776 2.00000
150 -10.3791 2.00000
151 -10.1422 2.00000
152 -10.0925 2.00000
153 -10.0595 2.00000
154 -9.8793 2.00000
155 -9.8310 2.00000
156 -9.8144 2.00000
157 -9.7737 2.00000
158 -9.6474 2.00000
159 -9.5922 2.00000
160 -9.4811 2.00000
161 -9.4728 2.00000
162 -9.3985 2.00000
163 -9.3741 2.00000
164 -9.3292 2.00000
165 -9.3040 2.00000
166 -9.1944 2.00000
167 -9.1803 2.00000
168 -9.1607 2.00000
169 -9.0727 2.00000
170 -8.9837 2.00000
171 -8.9659 2.00000
172 -8.9175 2.00000
173 -8.8784 2.00000
174 -8.8318 2.00000
175 -8.7983 2.00000
176 -8.7274 2.00000
177 -8.6926 2.00000
178 -8.6457 2.00000
179 -8.5827 2.00000
180 -8.4439 2.00000
181 -8.3977 2.00000
182 -8.3234 2.00000
183 -8.2729 2.00000
184 -8.2157 2.00000
185 -8.1832 2.00000
186 -8.1659 2.00000
187 -8.0913 2.00000
188 -8.0787 2.00000
189 -8.0304 2.00000
190 -7.9774 2.00000
191 -7.9545 2.00000
192 -7.9105 2.00000
193 -7.8389 2.00000
194 -7.7787 2.00000
195 -7.7346 2.00000
196 -7.6993 2.00000
197 -7.6583 2.00000
198 -7.6249 2.00000
199 -7.5889 2.00000
200 -7.5696 2.00000
201 -7.5346 2.00000
202 -7.5118 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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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
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5202.21328 -8318.71834 -4998.09475 654.87244 -1723.43185 932.26425
Hartree 13002.90632 10469.40141 12473.24386 421.37756 -1726.40765 430.54709
E(xc) -4966.40566 -4968.08032 -4965.15072 1.45860 0.60168 1.46623
Local -22753.76182-17148.96081-22349.13752 -1042.24200 3502.50927 -1286.42954
n-local -578.25892 -581.61202 -542.58454 -12.37574 -3.87617 7.58275
augment 254.63140 256.67236 245.83813 0.63613 -2.27312 -5.38774
Kinetic 19035.23638 19119.00082 18896.60413 -20.35124 -37.30725 -113.37953
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -198.2287074 -162.6600079 -229.6445304 3.3757612 9.8149007 -33.3364746
in kB -62.9632987 -51.6656280 -72.9418929 1.0722416 3.1175027 -10.5886500
external PRESSURE = -62.5236065 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.042875000 0.058309402 0.000000000 -0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.042875000 0.000000000 17.150000000 -0.000145774 0.000000000 0.058309402
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.342E+02 -.354E+01 -.296E+01 -.398E+02 0.225E+01 0.324E+01 0.561E+01 0.128E+01 -.279E+00 -.115E-03 0.198E-03 -.155E-03
0.427E+02 0.300E+02 0.157E+02 -.475E+02 -.316E+02 -.180E+02 0.476E+01 0.157E+01 0.227E+01 -.269E-03 0.194E-03 -.827E-04
-.347E+02 0.279E+02 0.278E+02 0.387E+02 -.298E+02 -.310E+02 -.405E+01 0.183E+01 0.321E+01 -.195E-03 0.638E-04 -.149E-03
0.584E+01 0.471E+02 -.483E+02 -.548E+01 -.496E+02 0.530E+02 -.345E+00 0.247E+01 -.473E+01 -.265E-03 0.151E-03 0.263E-04
-.533E+02 -.842E+01 -.298E+02 0.584E+02 0.773E+01 0.316E+02 -.506E+01 0.685E+00 -.178E+01 0.376E-03 0.258E-04 -.157E-04
0.362E+01 -.533E+02 0.142E+02 -.382E+01 0.581E+02 -.165E+02 0.184E+00 -.486E+01 0.231E+01 0.144E-03 0.168E-03 -.117E-03
0.298E+02 -.137E+02 -.448E+02 -.329E+02 0.138E+02 0.492E+02 0.313E+01 -.117E+00 -.441E+01 0.483E-04 0.301E-04 -.920E-05
-.160E+02 0.203E+02 -.437E+02 0.165E+02 -.232E+02 0.483E+02 -.497E+00 0.290E+01 -.461E+01 -.567E-04 -.138E-03 0.236E-03
-.527E+02 0.309E+01 0.946E+01 0.575E+02 -.317E+01 -.119E+02 -.479E+01 0.737E-01 0.241E+01 0.433E-04 -.831E-04 0.416E-05
0.868E+01 -.454E+02 -.188E+02 -.101E+02 0.504E+02 0.202E+02 0.138E+01 -.500E+01 -.136E+01 -.893E-04 -.769E-04 0.937E-04
0.106E+02 -.222E+02 -.430E+02 -.110E+02 0.231E+02 0.484E+02 0.385E+00 -.946E+00 -.541E+01 -.169E-03 -.121E-03 0.267E-03
0.974E+01 -.532E+02 0.197E+02 -.101E+02 0.581E+02 -.220E+02 0.385E+00 -.490E+01 0.232E+01 -.110E-03 0.202E-03 0.961E-05
0.342E+02 0.184E+02 0.168E+02 -.384E+02 -.213E+02 -.184E+02 0.424E+01 0.291E+01 0.151E+01 -.288E-03 -.243E-03 0.115E-03
0.229E+02 -.578E+02 -.647E+02 -.214E+02 0.623E+02 0.712E+02 -.149E+01 -.449E+01 -.640E+01 -.106E-03 0.177E-03 0.160E-03
0.807E+01 0.237E+02 -.406E+02 -.118E+02 -.271E+02 0.430E+02 0.378E+01 0.334E+01 -.239E+01 0.586E-04 0.509E-04 0.943E-04
-.339E+02 -.595E+02 -.102E+02 0.374E+02 0.638E+02 0.901E+01 -.343E+01 -.428E+01 0.114E+01 -.614E-04 0.253E-03 0.197E-03
-.221E+02 -.264E+01 0.908E+02 0.210E+02 0.530E+01 -.986E+02 0.117E+01 -.266E+01 0.777E+01 0.107E-03 -.290E-03 0.209E-03
0.210E+01 0.102E+03 0.409E+02 -.225E+01 -.110E+03 -.443E+02 0.146E+00 0.758E+01 0.336E+01 0.269E-03 -.782E-04 0.444E-04
-.291E+02 0.487E+02 0.636E+02 0.317E+02 -.529E+02 -.703E+02 -.260E+01 0.411E+01 0.668E+01 0.445E-03 -.321E-03 -.648E-03
-.576E+02 0.474E+02 0.103E+02 0.639E+02 -.518E+02 -.128E+02 -.624E+01 0.437E+01 0.256E+01 0.658E-03 -.370E-03 -.592E-03
0.369E+02 -.318E+02 0.122E+02 -.408E+02 0.360E+02 -.118E+02 0.388E+01 -.415E+01 -.397E+00 0.381E-03 -.108E-03 0.784E-04
-.206E+02 -.298E+01 0.601E+02 0.237E+02 0.388E+01 -.646E+02 -.309E+01 -.901E+00 0.448E+01 0.180E-03 0.639E-04 0.219E-03
0.188E+02 0.430E+02 0.103E+02 -.216E+02 -.480E+02 -.113E+02 0.282E+01 0.498E+01 0.103E+01 0.297E-03 0.232E-03 0.181E-03
-----------------------------------------------------------------------------------------------
-.189E+02 0.151E+02 0.261E+02 0.885E-12 0.298E-12 0.190E-12 0.190E+02 -.151E+02 -.260E+02 0.990E-02 -.136E-01 0.226E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72469 1.48057 17.07080 0.000455 -0.004368 0.004184
4.53092 1.47221 6.60312 -0.014699 -0.000734 0.003808
16.87687 4.72613 0.72835 -0.000679 -0.000465 -0.001172
5.34980 4.12173 5.06845 0.008541 -0.008293 0.011868
1.72133 1.81359 9.01017 0.010824 -0.006744 -0.006330
4.85645 1.79575 13.46904 0.003448 -0.003674 -0.001311
1.66735 4.66794 10.61617 0.000802 -0.002607 -0.000378
4.65447 4.61579 12.00411 0.017940 0.001497 0.003125
0.34570 7.88818 17.00162 -0.002971 -0.005319 0.003953
4.36392 7.13240 6.16046 -0.017966 -0.008764 0.008359
1.17116 10.23111 2.23066 0.001181 0.005049 0.013301
4.21446 9.48879 3.76918 0.009051 0.003139 0.008243
1.49757 6.44372 7.94061 0.006023 -0.002011 0.002458
4.99129 6.83509 14.44008 0.005047 0.003364 0.001868
5.11266 9.97635 13.87179 0.015567 -0.001532 -0.001956
1.38245 13.25090 0.05495 0.013893 0.005284 -0.006209
4.51159 13.77527 7.06564 -0.008737 -0.001692 0.001486
1.69399 15.88329 2.20063 -0.008855 -0.001699 0.007292
4.14284 15.98159 4.66235 0.030971 -0.005963 -0.007694
1.49360 14.59294 7.98204 0.021389 0.003723 0.003250
4.47317 13.02126 14.80031 -0.013476 0.003384 -0.009269
1.63905 16.18384 10.72797 -0.012509 -0.007955 -0.002807
4.67637 15.86249 12.38812 0.003565 0.004377 0.000237
6.94183 2.10305 15.71455 0.001565 0.006326 -0.008154
10.00129 1.59674 6.56455 -0.009335 0.001722 0.004738
7.07233 5.23309 2.96095 -0.006523 0.005341 -0.000810
9.75875 4.05938 4.30186 0.007425 0.007382 -0.013296
7.28844 1.45435 8.45133 0.012699 0.000990 0.004354
9.91655 2.03946 14.64770 -0.019810 -0.003827 -0.004528
7.54826 4.33655 10.01467 0.002093 0.002112 0.008291
9.83351 4.37454 12.46182 0.008686 0.008447 0.012365
7.22596 7.00094 0.34597 0.000933 -0.007059 -0.005535
10.00546 7.34742 5.68442 -0.019908 0.001218 -0.006005
6.99824 9.88792 2.03549 -0.024225 -0.006691 -0.005423
9.75016 10.16972 3.91373 0.014538 0.003931 -0.004142
7.66939 6.85568 7.92130 -0.002453 -0.009166 0.000065
7.67019 11.17484 11.33819 -0.000457 0.000258 0.005886
10.30001 11.37044 12.89215 0.000983 0.007611 0.002735
7.22754 12.18853 16.62484 0.025919 -0.001805 0.012641
10.26572 13.24464 6.61343 -0.024110 -0.002617 0.006206
7.12886 15.96782 3.35024 -0.016601 0.000229 -0.003595
9.99985 15.98217 4.72516 0.012858 -0.001816 0.002603
7.49171 13.64232 8.63708 0.012638 -0.001655 -0.001471
10.26988 13.78845 14.80113 -0.006581 -0.007359 -0.010770
7.38899 16.13934 10.62409 -0.020655 0.002154 0.001656
9.61696 16.50477 13.04145 0.005180 -0.004598 0.002214
12.37896 1.15585 16.75077 0.005868 -0.014115 -0.016928
15.99158 1.31284 7.56926 -0.008231 0.005562 -0.009243
14.07555 3.25294 1.52173 0.001488 0.001362 0.005213
15.39817 2.99126 4.69208 0.009053 -0.010012 -0.002466
12.93637 1.79933 8.99655 0.012383 0.000418 -0.001988
15.49816 0.15223 15.61867 -0.014599 -0.005960 0.005250
13.05732 3.86792 11.46839 -0.012831 -0.005547 0.001063
15.92998 5.01596 12.30988 0.004219 0.005561 -0.013248
13.30646 8.01889 16.99875 0.002280 0.013474 -0.000077
17.01270 5.51704 5.62289 0.009734 0.003349 0.014854
12.14173 10.55766 1.56602 -0.017818 -0.011326 0.006381
16.80917 10.30169 5.20615 0.003909 0.009171 -0.002702
15.33351 8.17079 14.42968 -0.009867 0.005345 0.001301
12.39093 12.14056 11.13031 -0.003363 -0.000777 0.003203
14.96157 11.26905 12.97584 0.003842 -0.005286 0.002736
12.67077 13.57382 16.86052 0.008100 0.000303 -0.003318
16.05571 13.07464 6.83862 -0.000074 0.000363 0.000340
11.96127 16.26189 2.04871 -0.018109 0.004545 -0.012080
14.37197 13.41646 4.34912 0.002312 -0.001672 -0.005836
13.19668 13.25626 8.52290 0.018222 -0.005092 0.013142
15.70682 13.27872 15.31496 -0.021531 0.008878 -0.001636
13.66913 15.77232 10.71595 -0.028650 0.004414 0.002732
16.21579 15.95067 12.77917 0.016207 0.005010 -0.000762
1.37482 0.57003 1.55900 -0.002140 -0.007405 -0.010066
0.90722 3.41716 0.01711 0.009548 0.002136 0.002319
4.05176 5.43113 5.38908 0.009965 -0.007998 -0.004313
3.24633 2.14595 7.88068 0.003766 0.009747 0.003194
5.84784 5.02240 10.59929 0.005700 0.006764 -0.015475
17.05381 9.11924 1.29816 -0.004874 -0.003226 -0.008209
2.79027 9.21228 2.50151 0.001959 0.008274 0.011268
2.84915 7.56855 7.27578 -0.002213 0.011243 0.001710
17.16567 8.39301 9.22663 0.000706 -0.005408 -0.000325
4.02658 11.55726 13.56910 0.012136 -0.003455 0.006014
6.48111 10.12255 12.46082 0.003209 -0.006523 -0.009245
16.99242 8.50662 15.31852 -0.010331 -0.005167 0.006058
1.45743 12.03147 1.55901 0.003456 -0.008606 -0.005687
4.85927 14.80673 14.01318 -0.000194 -0.000134 -0.008333
3.17579 15.33378 11.37859 -0.001828 0.022242 0.005341
3.09335 12.98181 16.25639 -0.007671 0.000455 0.012904
10.50477 5.76121 4.74370 0.010996 -0.002897 0.001497
11.55721 4.95881 11.75953 -0.010723 0.008101 -0.001426
8.60420 2.92171 15.62199 0.003608 0.002092 0.001703
10.17535 11.45959 5.59554 0.002167 0.004015 -0.008360
5.84244 7.27755 7.41539 0.001470 -0.001112 -0.007228
6.54900 6.75173 15.65347 -0.010064 -0.006529 0.000862
6.92488 12.26307 9.88478 0.003145 -0.000628 -0.000661
8.86311 12.88138 15.57549 0.001019 -0.000629 -0.010212
15.86883 1.44001 5.65485 0.002904 0.001120 0.000024
15.30421 2.54542 2.77307 -0.003442 0.001078 0.014107
14.69887 2.32252 8.46241 -0.010681 0.008834 0.005848
11.67844 2.01712 7.45328 -0.008028 -0.003205 0.009123
12.73861 0.12870 9.94638 0.000486 -0.003850 -0.006176
15.44141 6.33533 13.71545 0.001941 0.002843 0.008411
13.62276 0.37090 15.58330 0.000820 0.001653 -0.003481
11.78839 6.99070 7.72291 -0.008056 0.008344 -0.012114
14.72208 9.39898 13.09716 0.007294 0.007206 0.008655
11.79655 11.93719 0.29122 -0.000808 -0.013173 0.006486
15.61402 14.27022 5.49309 -0.004309 -0.014994 0.001354
12.65262 14.64765 1.31436 -0.003433 0.009493 0.000025
16.44186 14.38418 13.87391 0.005907 0.007256 -0.003662
6.82692 4.16550 6.16897 -0.011164 0.003762 -0.008723
3.51775 2.11684 14.70105 -0.009977 0.004817 0.013886
3.48057 6.39552 15.43296 -0.010634 -0.001701 0.008601
4.76569 9.80178 15.73658 -0.001482 -0.000351 0.004716
1.40874 15.81544 6.58542 0.004758 0.002245 0.002519
7.11099 6.82721 3.87730 0.000157 0.000548 0.002292
7.69739 10.48006 15.88775 -0.001662 0.002719 0.002565
7.42783 15.85059 1.56675 0.009208 -0.000101 0.009125
15.59571 16.72339 8.11381 0.000832 -0.000760 -0.002256
13.08533 4.74941 1.89130 -0.003102 0.006053 -0.000657
15.95582 16.00259 16.87109 -0.005637 0.001173 -0.008072
13.38714 2.60438 12.80363 -0.001338 0.000533 -0.002150
0.57567 6.59040 4.24033 0.001527 0.004797 -0.005585
15.21221 9.39274 4.91969 0.006086 0.009573 0.001527
11.08441 13.47259 10.81018 0.005628 -0.002940 0.006476
15.24968 13.02045 2.74276 0.007868 -0.002612 -0.004555
12.88599 15.26723 12.33605 -0.005139 -0.000321 0.008028
4.44459 11.95453 6.76405 0.003474 0.004860 -0.000236
8.16880 8.20981 9.08456 -0.007506 -0.010214 -0.008861
13.26660 17.02615 3.14473 -0.013493 -0.007895 -0.013564
13.77346 3.77675 5.15721 -0.001684 0.000701 0.006531
11.45541 6.90420 15.38859 0.005147 -0.001900 0.017889
4.69104 2.62296 5.42763 0.011414 -0.000820 -0.002309
5.79935 4.27302 3.46209 0.005278 -0.003908 0.012132
0.38548 1.69935 8.05111 -0.001450 0.004661 -0.004703
1.85030 0.52053 10.03137 -0.004651 -0.002516 -0.001004
4.81536 3.01572 12.36886 -0.004901 0.002057 0.001079
1.55784 3.14496 9.99667 -0.004055 -0.004045 0.002913
5.02010 5.61608 13.27036 -0.009946 0.000637 0.002202
3.02171 4.80867 11.55853 -0.009857 -0.004810 -0.007028
16.37414 1.39789 16.36030 0.001635 -0.007162 -0.004202
16.82525 6.26771 0.14109 -0.003077 0.001530 0.002664
4.34188 8.27248 4.91503 -0.002130 0.002118 -0.007935
5.64682 9.69479 2.99157 0.005774 0.004053 -0.000789
0.98124 5.35748 6.79805 -0.004157 -0.006729 -0.000111
1.90103 5.69096 9.33807 0.001307 -0.006362 -0.012433
4.82667 8.28713 13.60535 0.008317 0.002133 0.001137
0.11789 7.35302 8.20438 -0.004199 -0.008655 -0.002751
4.31043 14.65732 5.63002 0.000102 -0.003242 0.008220
1.66310 14.75383 0.95833 -0.001866 -0.003322 0.003145
4.10791 0.13618 5.65975 -0.000322 0.003016 0.007664
5.64089 16.05969 3.86207 0.004075 0.001085 -0.001671
3.02746 15.90916 3.39545 -0.002582 -0.000379 0.001913
3.11796 14.09669 7.96578 0.002066 -0.006879 -0.003160
0.26518 13.47550 7.69522 -0.005720 0.003955 0.004755
1.15643 15.18569 9.47909 -0.004507 -0.004276 0.002808
4.61939 0.32227 12.78386 -0.002438 -0.002519 0.004132
5.96851 15.72026 11.32936 0.001001 -0.000994 0.003414
17.06998 13.16034 16.38882 -0.004502 -0.002941 -0.001582
9.68972 2.88725 5.52589 0.006021 -0.005397 0.013726
8.41112 4.29571 3.36240 0.010172 -0.002945 0.003652
8.66668 1.34611 7.51427 0.001333 0.002061 -0.003293
5.96242 1.23693 7.44246 0.006464 -0.006433 0.011738
7.27701 0.30340 9.62889 -0.001807 -0.007580 0.012001
10.22248 2.86840 13.25870 0.001988 -0.002777 -0.001111
7.24757 2.90259 9.19990 -0.003839 -0.000364 0.001592
9.21302 5.39097 13.48876 0.001896 -0.028084 -0.017721
8.77793 4.11267 11.08303 -0.003943 -0.003927 -0.010489
6.32040 1.79459 14.21264 0.006149 0.004792 0.001928
6.88414 5.68213 1.36585 0.008291 0.004421 0.001898
9.86367 8.69314 4.70580 -0.001718 0.005091 0.003494
7.04408 8.42637 1.18922 0.000791 -0.005489 0.001751
10.92976 10.34147 2.72311 0.000984 0.007508 -0.003669
8.29969 10.10162 3.11564 0.007002 -0.006944 0.013885
8.68496 6.97958 6.60456 0.000647 0.005640 0.008843
7.90446 5.44133 8.78478 0.002935 0.002704 -0.002299
10.17287 10.04880 13.85728 -0.003909 0.000835 -0.008767
10.90568 12.62448 13.75350 -0.009344 0.007839 0.003092
11.37430 10.95374 11.68947 0.005244 0.003451 -0.003667
8.85009 11.87058 12.28313 0.008400 -0.001189 -0.004837
8.85564 6.92845 0.07515 0.003429 -0.000185 -0.010613
6.88722 11.19889 1.10554 0.010408 0.001220 0.003172
10.29750 14.61411 5.59755 0.004293 0.016204 -0.006731
10.21667 0.20594 5.60006 -0.000559 -0.005396 -0.006795
10.70535 16.02862 3.21323 0.006921 0.001103 0.003595
8.32778 15.92962 4.38652 0.004033 -0.002112 0.016787
8.85944 13.37200 7.60930 -0.002401 0.000111 0.001409
6.04807 14.02327 7.76065 -0.001176 0.008781 0.003223
9.83230 15.09546 13.86727 -0.001489 0.006362 -0.004074
7.86074 14.92522 9.60370 0.001803 0.010189 -0.002403
9.39287 0.52741 14.17548 0.009488 0.000796 -0.007082
8.45149 16.36895 11.86624 0.003351 -0.002415 0.002620
5.84784 12.65364 15.64824 -0.008623 0.008391 -0.010914
11.65214 0.18997 0.79099 -0.002311 0.000748 0.007688
13.23927 2.28655 0.52377 -0.004066 0.000865 -0.001115
16.63161 4.08058 4.91383 -0.009688 0.002960 -0.001732
12.66743 3.04259 10.07154 0.003923 0.002305 -0.002099
0.24212 5.11327 11.39294 -0.004351 -0.000413 0.007381
14.56065 4.73325 11.38284 -0.000808 -0.005745 -0.006038
11.22354 1.80319 15.75880 0.007637 -0.003041 0.003503
14.28558 7.45152 1.01147 0.014874 -0.020992 -0.006459
12.46767 9.25566 0.57714 -0.009998 0.006510 -0.004170
16.46256 11.67491 6.06936 0.000089 0.005847 0.001112
0.43539 10.55478 3.71658 -0.002841 -0.000941 -0.007863
15.62959 6.13454 6.27740 0.002340 -0.021723 -0.016559
11.24961 7.79556 6.67563 -0.019286 0.001575 -0.015900
15.32773 11.88544 14.47997 0.001771 -0.003851 0.002770
16.31531 11.55513 12.05148 0.003048 0.008752 -0.003845
13.70247 12.04420 12.17979 -0.010804 0.004818 -0.006368
14.17387 8.35829 15.63737 -0.003660 -0.008526 -0.007134
12.25229 6.83172 16.58326 0.012254 0.005027 0.008378
14.61240 12.93970 7.69858 -0.000968 0.006790 -0.011957
11.76743 13.33842 7.53049 0.004609 0.003938 0.002523
13.00208 11.98739 9.58019 -0.008130 0.015908 0.010063
13.55616 14.60691 9.46116 -0.000672 0.000316 -0.007279
15.92726 17.08680 13.99764 -0.000415 -0.002968 0.002329
0.52018 16.24142 11.96227 -0.003337 -0.003867 0.003942
15.19667 16.00680 11.44062 0.002632 -0.003641 -0.001310
14.25750 13.51848 16.19053 -0.001050 0.001669 0.002745
11.60921 14.18549 15.73710 -0.000171 0.004101 -0.007335
16.93202 4.80672 2.20729 -0.008741 0.002058 0.002955
1.68296 0.97121 16.06921 0.001576 -0.000494 0.001815
3.94470 10.74371 4.50168 -0.011313 -0.007481 0.004436
0.23885 8.00810 10.19164 0.005769 0.001141 0.004951
1.80171 7.63784 17.04745 -0.003640 -0.000385 -0.016742
16.13420 8.77225 9.21138 0.001482 0.002237 0.000051
7.03551 0.80764 16.46656 -0.010153 -0.005681 -0.010356
5.97557 2.96745 16.46974 0.002751 -0.007267 -0.006251
10.73469 3.42542 3.36381 -0.000249 0.006145 0.002061
8.39528 10.11276 10.60350 0.005073 0.010578 -0.013773
7.05182 13.36373 0.43398 -0.021431 -0.004149 -0.002902
10.83191 16.86888 12.29697 -0.008872 -0.007530 -0.012807
15.38828 4.13051 0.50647 -0.006032 -0.001789 0.003596
16.15650 3.80422 13.15050 -0.007637 -0.005824 0.006206
0.62020 9.54608 6.01761 0.003001 -0.006324 -0.000040
13.35726 10.76415 2.39547 0.006183 0.008472 -0.003447
12.17988 7.65991 8.50292 0.003445 0.009977 0.009041
12.62212 6.37315 7.34659 -0.001868 -0.008158 -0.006947
13.18445 14.29919 4.15507 0.007311 -0.000531 0.013187
0.56295 15.53663 3.10410 0.013140 0.000505 0.007742
13.82608 12.16440 4.94901 0.002403 0.008524 0.006759
0.92128 1.01767 2.46535 0.002326 -0.000512 0.000652
1.87447 3.64367 0.50595 -0.004864 -0.004501 -0.000005
3.28262 4.96758 6.02873 0.000769 0.005119 0.006527
2.83230 3.00547 7.31410 0.001581 -0.007089 -0.005778
6.03469 6.10634 10.71867 -0.000143 -0.001826 0.002439
16.24751 9.78574 0.94292 0.005084 0.006412 0.008510
2.43070 8.17387 2.62741 -0.000800 0.000380 -0.000354
2.26647 8.29967 6.68192 0.006955 -0.008339 -0.000880
2.95212 11.35544 13.73321 0.007780 0.006209 0.006586
5.85069 9.61267 11.69557 0.004284 0.006434 -0.000840
0.64899 8.18218 14.59285 0.008618 -0.001345 -0.008013
0.86487 12.59032 2.30595 -0.005212 -0.003793 0.001241
5.93551 14.88261 14.26712 -0.012100 0.011900 -0.009838
2.74859 14.46329 11.91242 -0.004679 0.003392 -0.001551
3.15263 11.88351 16.41081 -0.004438 -0.005169 -0.005476
10.77405 6.10276 3.72334 0.002188 0.002109 -0.008614
11.35239 5.49372 10.81403 0.015138 -0.004895 -0.000810
8.50624 3.90759 15.11770 0.005782 -0.008451 -0.001663
11.22497 11.11878 5.70246 -0.005880 -0.004484 -0.009534
5.89437 8.38241 7.52661 -0.000453 -0.001195 0.001269
6.86835 5.69765 15.50963 0.000925 -0.004027 0.000653
6.46322 11.45967 9.27448 0.005079 0.003844 0.007665
9.44343 11.94628 15.68715 0.000852 -0.001256 0.005452
16.83837 1.09227 5.25262 0.005394 0.000914 -0.016695
15.22929 1.45117 2.70846 0.000603 -0.001787 0.003353
14.60761 3.34922 8.07009 0.004789 -0.000796 -0.003176
12.37019 1.81745 6.61008 0.007909 -0.004703 -0.003517
11.99728 16.72572 9.33528 0.012739 -0.002925 0.010398
15.95746 5.83348 14.56121 0.002695 0.003320 -0.005956
13.41095 0.90452 14.64048 0.015125 -0.000453 0.009060
13.63066 9.21131 13.10038 0.010927 -0.001553 0.008066
11.63620 11.36040 16.51926 0.000439 0.004491 0.000363
15.17482 15.18380 5.91376 0.003074 0.007946 0.001408
12.41488 13.89156 2.08396 -0.004109 0.001412 -0.001793
16.73798 13.56347 13.19296 0.001755 -0.002427 -0.004523
2.38093 1.04312 1.51604 -0.004464 0.001446 -0.002687
1.10215 3.64809 16.09535 -0.004726 -0.005331 -0.002651
3.54632 5.62462 4.42700 0.011549 -0.002798 0.009259
3.95429 2.61619 8.59394 -0.007912 -0.006864 0.000924
5.26230 4.94341 9.66209 0.013262 -0.004081 0.004530
16.57680 8.53571 2.10651 0.000862 -0.001985 0.007071
3.28482 9.21362 1.51018 0.015172 -0.005393 -0.003719
3.23186 8.15454 8.13179 -0.009529 -0.012497 0.000436
4.12215 11.91595 12.53060 0.007229 -0.002526 0.001995
7.20695 9.32504 12.72033 0.008730 0.007022 -0.003914
17.08581 9.60700 15.39698 -0.001271 0.003333 -0.003012
2.50338 12.22564 1.87741 -0.011073 0.004630 -0.013098
4.37448 15.47730 14.75292 -0.012544 -0.004059 0.006061
3.62070 14.89813 10.46515 0.009070 0.002754 -0.000934
3.73832 13.36628 17.07552 -0.007617 -0.006179 -0.005068
11.48183 5.51330 5.20284 0.000313 -0.002836 -0.003010
11.82538 5.74679 12.48653 -0.006618 -0.001059 -0.000948
8.94183 3.10212 16.65665 -0.012602 -0.009839 -0.007195
9.63704 10.85733 6.35250 0.002960 0.005583 0.009929
5.31174 6.97408 8.34238 -0.016114 0.001611 0.001602
7.33637 7.30535 15.10453 0.005306 -0.000105 0.000435
6.05791 12.81800 10.29806 -0.006648 -0.002682 0.010825
8.33173 12.70128 14.61356 0.004463 0.003784 0.002058
15.14126 0.65312 5.37735 0.008895 0.001215 0.006799
16.32145 2.77742 2.41169 0.001887 -0.002953 -0.014564
15.14729 2.46797 9.46650 -0.013117 -0.002467 -0.011329
11.61583 3.12488 7.46415 0.002146 -0.001833 -0.002996
12.13859 0.48342 10.80842 -0.000058 -0.000296 0.007654
14.39342 5.97730 13.81059 -0.006545 0.006574 0.000313
13.25868 16.49099 15.39123 0.009767 0.011363 0.003604
15.07266 9.02015 12.11982 -0.000372 0.006305 -0.002289
10.81475 12.37737 0.56237 -0.004929 -0.004493 0.002141
16.49256 14.55695 4.89633 0.001447 0.007478 -0.008372
13.72680 14.84414 1.49169 -0.006155 -0.009328 -0.014870
0.25204 14.69959 14.28703 -0.004798 0.007951 -0.009094
6.50833 4.19526 7.21671 -0.001301 0.001082 0.002714
7.39733 3.24010 6.03270 0.001825 -0.003052 0.001983
7.51114 5.00222 6.00214 0.000659 0.005447 0.003401
3.61817 3.12994 15.11679 -0.004424 -0.004040 0.007835
2.52783 2.02653 14.23147 0.005868 0.001014 0.003671
3.57269 1.39915 15.52965 -0.001844 0.007271 0.003336
3.38548 7.04445 16.31002 -0.001209 -0.004041 0.002470
2.55526 6.44628 14.84027 0.003738 0.002763 0.001640
3.60469 5.36273 15.79560 -0.002540 0.004803 0.004432
5.20544 8.91043 16.19736 0.006753 0.002760 -0.000939
4.96279 10.66050 16.37903 0.002759 0.003461 0.001613
3.67091 9.63664 15.69771 -0.005061 -0.000129 0.005557
0.40956 16.21379 6.39879 0.004442 -0.003723 -0.001248
2.08927 16.65709 6.75276 0.005021 0.000494 -0.001364
1.72012 15.29270 5.66813 0.002188 -0.000756 0.002966
6.24531 7.42151 3.57042 0.002724 0.002218 0.001550
7.09627 6.73598 4.96544 0.008018 0.002902 -0.000901
8.00077 7.40700 3.59760 -0.001542 -0.001986 0.005526
7.01206 9.68302 16.16614 0.002317 0.004494 -0.005492
7.81776 10.50505 14.79771 -0.008214 -0.005222 -0.000193
8.67838 10.19316 16.29896 -0.008129 0.006331 -0.001311
7.24486 14.79313 1.22723 0.004414 0.001266 0.002659
6.73632 16.49888 1.00971 0.002247 0.002696 0.011847
8.46785 16.11580 1.33796 0.006691 -0.001854 -0.012740
16.20868 15.91404 7.71970 -0.002233 0.006393 0.001300
15.70489 16.69262 9.20818 0.006343 0.003455 -0.003427
14.54557 16.49686 7.87893 0.001548 0.003174 -0.004354
12.25029 4.40873 2.52654 -0.003637 0.000221 0.002170
13.64413 5.53362 2.41541 0.003970 -0.003468 0.002528
12.65742 5.17663 0.97110 0.001872 -0.009339 0.001071
17.01677 15.72969 16.83366 -0.001616 0.000416 -0.002274
15.34789 15.09888 16.89607 -0.002879 -0.002020 -0.003825
15.75023 16.50889 0.68823 -0.000289 -0.001858 -0.002462
14.31198 2.04146 12.60959 -0.000844 -0.001174 -0.001109
13.48616 3.09356 13.78489 0.000665 0.000311 -0.002856
12.53531 1.91425 12.85882 0.001098 -0.003809 -0.001983
0.95257 7.53887 4.64785 0.004180 -0.008553 -0.000643
1.40787 6.08094 3.73328 -0.002564 0.006682 0.004361
16.95844 6.82448 3.53185 0.005081 -0.006728 0.003729
14.59292 9.90662 4.16976 0.001461 0.005953 0.002351
15.38074 8.36429 4.57280 0.002974 0.002674 0.006386
14.63095 9.33617 5.85212 -0.007763 -0.002769 0.004047
11.38706 14.37671 10.28132 0.001101 -0.002538 0.012722
10.42397 12.91447 10.12416 0.010397 0.001243 0.009563
10.47225 13.75824 11.66818 0.009229 0.003372 -0.009124
15.70835 13.91851 2.30264 -0.001546 -0.008065 0.004121
16.05608 12.30987 2.97149 0.000053 0.005716 -0.006032
14.60586 12.55159 1.98971 -0.000979 0.007220 0.008827
13.44844 14.41635 12.74658 -0.007584 0.005311 -0.005630
13.06164 16.12753 13.00134 -0.006177 -0.005944 -0.003978
11.82989 15.02920 12.38060 0.006170 0.001333 -0.001665
3.49136 11.65161 6.31386 0.003313 0.007191 -0.006302
5.26359 11.59664 6.12720 0.001538 0.002612 0.002240
4.52300 11.45695 7.74376 0.008685 0.000715 -0.003871
9.19952 8.06320 9.44012 -0.006475 -0.009521 -0.002289
8.11903 9.19634 8.60275 -0.010417 0.001165 -0.000485
7.51948 8.22745 9.97078 -0.004084 0.004383 0.004166
13.36423 16.44587 4.07174 0.002304 -0.009095 -0.001194
14.24548 17.02629 2.64843 0.003901 -0.000307 -0.006974
12.99181 0.90573 3.41475 -0.000549 0.007043 -0.005225
13.69757 3.95149 6.23630 -0.007167 0.004867 0.004086
13.69956 4.75778 4.66720 -0.001407 -0.002317 0.005068
12.91435 3.16856 4.83720 0.002546 0.000250 0.004247
15.83836 6.68674 7.06393 0.005397 0.013710 0.024869
11.03116 6.33166 8.18190 -0.006467 -0.003447 -0.005861
0.69921 9.22716 8.95281 -0.001493 -0.005735 -0.004238
16.15259 11.86418 11.14531 0.001327 -0.000682 -0.001581
10.15748 9.17395 13.43483 -0.001075 0.009016 0.006478
9.17849 6.43597 16.43450 -0.005532 -0.006223 -0.006830
15.03468 6.92213 0.67430 -0.027147 0.012744 0.002160
10.71343 7.71282 15.46767 -0.003167 0.008851 -0.004749
12.08779 7.08740 14.50346 0.004070 0.000338 0.009393
10.93343 5.95025 15.23453 -0.005773 -0.011199 -0.007382
-----------------------------------------------------------------------------------
total drift: 0.020365 -0.032128 0.065667
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.1823634878 eV
energy without entropy= -2279.2061385766 energy(sigma->0) = -2279.19028852
d Force = 0.2271093E-02[ 0.124E-02, 0.330E-02] d Energy = 0.2286146E-02-0.151E-04
d Force =-0.2467481E+01[-0.247E+01,-0.247E+01] d Ewald =-0.2467482E+01 0.464E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002286 1 .order -0.002271 -0.003299 -0.001244
(g-gl).g = 0.744E-02 g.g = 0.756E-02 gl.gl = 0.753E-02
g(Force) = 0.756E-02 g(Stress)= 0.000E+00 ortho = 0.978E-04
gamma = 0.98768
trial = 0.43059
opt step = 0.69120 (harmonic = 0.69120) maximal distance =0.00232213
next E = -2279.182725 (d E = -0.00265)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 9 -------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2317541E-03 (-0.9366726E-02)
number of electron 1204.0000367 magnetization
augmentation part 54.0200463 magnetization
free energy = -0.227918259593E+04 energy without entropy= -0.227920634335E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1847748E-03 (-0.2237074E-03)
number of electron 1204.0000367 magnetization
augmentation part 54.0200000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9062
0.9062
free energy = -0.227918278070E+04 energy without entropy= -0.227920652728E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1778932E-04 (-0.5251345E-05)
number of electron 1204.0000367 magnetization
augmentation part 54.0201002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
1.0063 2.0099
free energy = -0.227918276291E+04 energy without entropy= -0.227920651213E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.5239970E-05 (-0.6107534E-05)
number of electron 1204.0000367 magnetization
augmentation part 54.0201002 magnetization
free energy = -0.227918275767E+04 energy without entropy= -0.227920650757E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.5091 2 -89.9737 3 -90.3027 4 -88.6678 5 -89.6395
6 -88.9012 7 -90.0185 8 -89.2628 9 -89.2568 10 -88.8386
11 -89.0642 12 -88.8684 13 -89.4115 14 -88.7311 15 -88.5762
16 -89.8801 17 -89.9175 18 -90.1565 19 -91.0170 20 -89.6076
21 -88.6461 22 -89.4833 23 -89.0117 24 -88.1968 25 -90.1280
26 -89.0504 27 -89.2975 28 -90.0653 29 -89.1169 30 -89.1723
31 -87.6899 32 -89.1452 33 -89.3307 34 -89.1622 35 -90.0091
36 -88.8462 37 -88.5527 38 -89.2863 39 -87.9665 40 -90.6555
41 -91.3654 42 -90.9557 43 -90.1130 44 -89.0107 45 -89.8749
46 -89.2142 47 -90.1221 48 -88.5601 49 -90.4998 50 -89.1601
51 -88.8950 52 -89.3237 53 -88.5615 54 -89.3603 55 -89.4598
56 -89.2824 57 -89.2275 58 -88.9702 59 -89.0429 60 -89.4018
61 -89.4702 62 -89.4772 63 -89.7150 64 -89.7759 65 -88.0775
66 -90.4213 67 -90.2083 68 -89.3133 69 -89.8246 70 -54.0492
71 -54.2568 72 -52.8404 73 -53.4101 74 -52.8477 75 -53.3267
76 -53.0903 77 -53.0633 78 -54.7467 79 -52.7253 80 -52.9587
81 -53.3742 82 -53.2376 83 -52.9000 84 -52.8521 85 -53.0864
86 -53.1954 87 -52.2504 88 -52.4772 89 -53.6612 90 -53.0912
91 -52.8046 92 -53.3827 93 -51.8854 94 -53.3875 95 -54.2109
96 -52.8650 97 -53.4295 98 -53.1101 99 -53.3648 100 -53.2691
101 -54.3923 102 -53.1406 103 -53.0860 104 -53.1494 105 -53.3679
106 -53.3433 107 -52.5688 108 -52.8751 109 -52.7197 110 -52.5297
111 -53.1358 112 -52.4128 113 -51.5813 114 -54.5206 115 -52.8402
116 -53.7367 117 -53.1815 118 -52.6533 119 -53.3542 120 -52.8775
121 -52.7889 122 -53.1556 123 -52.6538 124 -53.1170 125 -52.6344
126 -53.6053 127 -53.3927 128 -54.0746 129 -75.3015 130 -75.0357
131 -75.3078 132 -75.4278 133 -75.0669 134 -75.3784 135 -74.9133
136 -75.2394 137 -75.7057 138 -76.5133 139 -75.1768 140 -74.9292
141 -75.5636 142 -75.5580 143 -74.6198 144 -75.6731 145 -75.9657
146 -75.6543 147 -75.9727 148 -77.2690 149 -76.0829 150 -75.5363
151 -75.5296 152 -75.3319 153 -75.1240 154 -75.2078 155 -75.5506
156 -75.5395 157 -75.2788 158 -75.6270 159 -75.5749 160 -75.4327
161 -74.3846 162 -75.1607 163 -71.5324 164 -74.4262 165 -74.9881
166 -74.9864 167 -75.3305 168 -74.8381 169 -75.3942 170 -75.0177
171 -75.2417 172 -74.8883 173 -75.2523 174 -74.9274 175 -75.1437
176 -75.1264 177 -74.6695 178 -73.5226 179 -76.0632 180 -76.0037
181 -76.0989 182 -77.2535 183 -75.6397 184 -75.5318 185 -75.1928
186 -75.4023 187 -75.0914 188 -75.3905 189 -74.1719 190 -75.8344
191 -76.4987 192 -75.7231 193 -74.8917 194 -75.5004 195 -75.0273
196 -75.4043 197 -75.4731 198 -75.4112 199 -75.4980 200 -75.3616
201 -75.2773 202 -75.1255 203 -75.4739 204 -75.4088 205 -75.4260
206 -75.3598 207 -75.1769 208 -75.6232 209 -75.5912 210 -75.3794
211 -75.4227 212 -75.5157 213 -75.3651 214 -75.3282 215 -75.5274
216 -75.1740 217 -36.7799 218 -35.8288 219 -35.1499 220 -36.9791
221 -35.7649 222 -37.0714 223 -35.1574 224 -35.0498 225 -35.4527
226 -34.9203 227 -33.9725 228 -35.2961 229 -37.6366 230 -35.2324
231 -35.4256 232 -35.4099 233 -36.6643 234 -36.6478 235 -35.6068
236 -36.0184 237 -35.4160 238 -37.6580 239 -37.9879 240 -36.9192
241 -37.1698 242 -36.7095 243 -37.0880 244 -37.0216 245 -37.0191
246 -36.5757 247 -36.8001 248 -37.2286 249 -37.0883 250 -36.5669
251 -36.8936 252 -36.9155 253 -37.0849 254 -36.1885 255 -36.1288
256 -36.8669 257 -36.9975 258 -36.4459 259 -37.1359 260 -36.0816
261 -37.3431 262 -38.0783 263 -36.8577 264 -37.2455 265 -36.9776
266 -37.1150 267 -37.1530 268 -37.0074 269 -36.8437 270 -37.2189
271 -37.2981 272 -36.9514 273 -37.7343 274 -37.9427 275 -36.9656
276 -37.1799 277 -36.8205 278 -37.2322 279 -36.9562 280 -37.0440
281 -36.4990 282 -36.6065 283 -37.2461 284 -37.0838 285 -36.7390
286 -36.8143 287 -36.8270 288 -37.1081 289 -36.1632 290 -36.6126
291 -36.8827 292 -36.9966 293 -36.3504 294 -37.0645 295 -36.1131
296 -37.4032 297 -38.2327 298 -36.9012 299 -37.1133 300 -36.9192
301 -37.1246 302 -37.2676 303 -37.0103 304 -37.0019 305 -37.1739
306 -37.4057 307 -37.1630 308 -36.5676 309 -36.5481 310 -36.6578
311 -36.7759 312 -36.7208 313 -36.7977 314 -36.5948 315 -36.6133
316 -36.6567 317 -36.3237 318 -36.1942 319 -36.5090 320 -37.0611
321 -36.9648 322 -37.1445 323 -36.3348 324 -36.4381 325 -36.4026
326 -35.5337 327 -35.5169 328 -35.5075 329 -37.6816 330 -38.0607
331 -38.0201 332 -36.8575 333 -36.7189 334 -36.8351 335 -37.5633
336 -37.4380 337 -37.1844 338 -37.1321 339 -37.1284 340 -37.2957
341 -36.4942 342 -36.5820 343 -36.4557 344 -37.1592 345 -37.2084
346 -37.2476 347 -36.6605 348 -36.6805 349 -36.6319 350 -36.6812
351 -36.5918 352 -36.5307 353 -36.9967 354 -36.9429 355 -36.9155
356 -36.5343 357 -36.6318 358 -36.4865 359 -36.8432 360 -36.8559
361 -36.9994 362 -36.4374 363 -36.5264 364 -36.5049 365 -37.4013
366 -37.6021 367 -37.5324 368 -37.1366 369 -37.2074 370 -37.3242
371 -39.2206 372 -36.7074 373 -37.0023 374 -39.7366 375 -39.5517
376 -38.9455 377 -39.7356 378 -36.3441 379 -36.5027 380 -36.2203
E-fermi : 0.7956 XC(G=0): -7.1998 alpha+bet : -6.6573
Fermi energy: 0.7956403640
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6404 2.00000
2 -21.2048 2.00000
3 -20.6511 2.00000
4 -20.5167 2.00000
5 -20.5039 2.00000
6 -20.3983 2.00000
7 -20.3343 2.00000
8 -20.2673 2.00000
9 -20.2398 2.00000
10 -20.2121 2.00000
11 -20.1897 2.00000
12 -20.1601 2.00000
13 -20.1397 2.00000
14 -20.1034 2.00000
15 -20.0948 2.00000
16 -20.0732 2.00000
17 -20.0199 2.00000
18 -19.9202 2.00000
19 -19.8730 2.00000
20 -19.8310 2.00000
21 -19.8016 2.00000
22 -19.7719 2.00000
23 -19.7347 2.00000
24 -19.7161 2.00000
25 -19.6937 2.00000
26 -19.6688 2.00000
27 -19.6644 2.00000
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776 7.0232 0.00000
777 7.0344 0.00000
778 7.0517 0.00000
779 7.0595 0.00000
780 7.0867 0.00000
781 7.0937 0.00000
782 7.1104 0.00000
783 7.1147 0.00000
784 7.1350 0.00000
785 7.1401 0.00000
786 7.1507 0.00000
787 7.1556 0.00000
788 7.1899 0.00000
789 7.1962 0.00000
790 7.2066 0.00000
791 7.2092 0.00000
792 7.2297 0.00000
793 7.2446 0.00000
794 7.2528 0.00000
795 7.2647 0.00000
796 7.2803 0.00000
--------------------------------------------------------------------------------------------------------
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
19.123 26.685 0.002 0.012 -0.014 0.004 0.022 -0.026
26.685 37.242 0.003 0.016 -0.020 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.020 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.968 0.001 0.003 14.870 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.435 -3.298 0.134 -1.000 -1.032 -0.054 0.392 0.445
-3.298 1.608 -0.116 0.566 0.841 0.041 -0.211 -0.326
0.134 -0.116 3.277 0.108 -0.269 -0.834 -0.023 0.060
-1.000 0.566 0.108 3.603 0.599 -0.022 -0.929 -0.294
-1.032 0.841 -0.269 0.599 4.373 0.060 -0.290 -1.316
-0.054 0.041 -0.834 -0.022 0.060 0.221 0.004 -0.012
0.392 -0.211 -0.023 -0.929 -0.290 0.004 0.255 0.122
0.445 -0.326 0.060 -0.294 -1.316 -0.012 0.122 0.415
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5201.06344 -8318.66460 -4997.80483 655.30336 -1724.01771 927.71722
Hartree 13003.91847 10469.38904 12473.75499 421.69798 -1726.90248 429.45998
E(xc) -4966.40559 -4968.07973 -4965.15042 1.45826 0.60222 1.46083
Local -22755.89344-17148.98371-22350.03674 -1042.98942 3503.61030 -1281.30349
n-local -578.23785 -581.58165 -542.54327 -12.36888 -3.89504 7.32490
augment 254.62941 256.66949 245.83680 0.63683 -2.27349 -5.35965
Kinetic 19035.28111 19118.96389 18896.57150 -20.32701 -37.31457 -112.29619
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -198.1344366 -162.6504002 -229.7351006 3.4111076 9.8092326 -32.9964058
in kB -62.9333555 -51.6625763 -72.9706607 1.0834686 3.1157023 -10.4806341
external PRESSURE = -62.5221975 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.042875000 0.058309402 0.000000000 -0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.042875000 0.000000000 17.150000000 -0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.916E+01 0.213E+02 -.225E+02 -.124E+02 -.259E+02 0.227E+02 0.321E+01 0.465E+01 -.227E+00 -.913E-04 -.409E-04 0.267E-04
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0.287E+02 -.113E+02 0.394E+02 -.324E+02 0.125E+02 -.431E+02 0.375E+01 -.117E+01 0.369E+01 -.112E-03 0.224E-03 -.161E-03
0.361E+02 -.940E+01 0.254E+02 -.392E+02 0.119E+02 -.291E+02 0.311E+01 -.249E+01 0.369E+01 0.143E-03 0.256E-03 0.530E-05
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0.870E+01 -.406E+02 0.302E+02 -.724E+01 0.453E+02 -.329E+02 -.146E+01 -.466E+01 0.270E+01 0.104E-04 0.900E-04 0.385E-04
0.399E+02 0.332E+02 0.436E+02 -.432E+02 -.358E+02 -.469E+02 0.329E+01 0.261E+01 0.333E+01 0.747E-04 0.797E-04 -.408E-04
0.343E+02 -.171E+02 -.137E+02 -.375E+02 0.185E+02 0.180E+02 0.321E+01 -.148E+01 -.439E+01 0.205E-03 0.115E-03 -.181E-04
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0.182E+02 0.288E+02 0.213E+02 -.214E+02 -.312E+02 -.251E+02 0.318E+01 0.239E+01 0.378E+01 0.184E-03 -.736E-04 -.351E-04
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0.585E+01 0.471E+02 -.483E+02 -.550E+01 -.496E+02 0.530E+02 -.342E+00 0.247E+01 -.473E+01 -.319E-03 0.262E-03 -.124E-04
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0.361E+01 -.533E+02 0.142E+02 -.380E+01 0.581E+02 -.165E+02 0.182E+00 -.486E+01 0.231E+01 0.893E-04 0.187E-03 -.896E-04
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0.369E+02 -.318E+02 0.122E+02 -.408E+02 0.360E+02 -.118E+02 0.388E+01 -.415E+01 -.401E+00 0.314E-03 -.206E-03 0.112E-03
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0.188E+02 0.431E+02 0.103E+02 -.216E+02 -.481E+02 -.113E+02 0.282E+01 0.498E+01 0.103E+01 0.215E-03 0.261E-03 0.231E-03
-----------------------------------------------------------------------------------------------
-.191E+02 0.150E+02 0.262E+02 -.134E-11 0.142E-11 -.327E-11 0.191E+02 -.150E+02 -.261E+02 0.761E-02 -.190E-01 -.555E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72506 1.48027 17.07080 -0.009731 -0.001676 0.005218
4.53081 1.47207 6.60326 -0.005651 0.003278 0.007232
16.87681 4.72616 0.72845 -0.001648 -0.001354 0.001250
5.34996 4.12157 5.06852 0.010897 -0.005957 0.015999
1.72138 1.81361 9.01001 0.008191 -0.009326 -0.001362
4.85646 1.79586 13.46914 0.004341 -0.003547 0.000608
1.66715 4.66786 10.61593 0.010047 -0.003387 0.002412
4.65452 4.61574 12.00404 0.013171 0.002301 0.004755
0.34549 7.88809 17.00152 -0.002342 -0.003740 0.003021
4.36410 7.13235 6.16056 -0.018401 -0.009457 0.005148
1.17121 10.23121 2.23066 0.002428 0.002477 0.008664
4.21447 9.48899 3.76918 0.001374 -0.002810 0.013507
1.49764 6.44356 7.94043 0.001133 -0.003244 0.001997
4.99141 6.83494 14.44018 0.004693 0.006190 0.001219
5.11283 9.97632 13.87180 0.016552 -0.000583 -0.000938
1.38254 13.25091 0.05485 0.008984 0.006059 -0.006646
4.51116 13.77540 7.06583 0.010035 -0.007326 -0.000423
1.69381 15.88313 2.20105 -0.002121 0.000116 -0.002290
4.14307 15.98160 4.66255 0.027057 -0.004326 -0.013672
1.49361 14.59305 7.98209 0.017175 0.001459 0.009503
4.47325 13.02125 14.80015 -0.010931 0.003270 -0.006445
1.63881 16.18388 10.72801 -0.008124 -0.008389 -0.000409
4.67657 15.86264 12.38803 -0.010574 0.003930 0.008504
6.94174 2.10315 15.71453 0.000513 0.002009 -0.015979
10.00103 1.59659 6.56482 0.001101 0.007935 -0.005458
7.07256 5.23316 2.96111 -0.005307 0.001727 0.000705
9.75926 4.05935 4.30193 -0.002925 0.012028 -0.013058
7.28871 1.45428 8.45155 -0.001075 0.005185 0.000973
9.91659 2.03923 14.64734 -0.016971 0.002031 0.003298
7.54820 4.33658 10.01472 0.006020 0.001731 0.006831
9.83354 4.37430 12.46156 0.001400 0.020653 0.024201
7.22591 7.00075 0.34595 -0.001565 -0.004060 -0.005944
10.00523 7.34743 5.68436 -0.015605 0.002312 -0.004378
6.99791 9.88789 2.03567 -0.010923 -0.008752 -0.005710
9.75031 10.16978 3.91376 0.005200 0.002383 -0.004088
7.66939 6.85551 7.92118 -0.008189 -0.007611 0.006993
7.67020 11.17484 11.33773 0.007672 0.005067 0.015039
10.30023 11.37049 12.89209 -0.009045 0.003398 -0.003374
7.22743 12.18852 16.62482 0.026234 0.002090 0.014120
10.26568 13.24470 6.61347 -0.019764 -0.002933 0.005976
7.12846 15.96781 3.35053 0.034279 -0.002358 -0.015606
9.99998 15.98216 4.72525 0.005183 -0.001050 0.000117
7.49184 13.64246 8.63702 0.005875 -0.003900 -0.002289
10.26943 13.78832 14.80082 0.009913 -0.005082 -0.001486
7.38878 16.13926 10.62411 -0.014917 0.004027 0.000060
9.61739 16.50485 13.04139 -0.011996 -0.010701 -0.001351
12.37899 1.15569 16.75083 0.001917 -0.009188 -0.015384
15.99160 1.31290 7.56899 -0.001484 0.009064 -0.005271
14.07546 3.25271 1.52163 0.004486 0.008435 0.011978
15.39820 2.99131 4.69204 0.008753 -0.009136 -0.002951
12.93631 1.79938 8.99649 0.012171 0.000143 -0.002862
15.49811 0.15224 15.61865 -0.010008 -0.005393 0.006898
13.05749 3.86789 11.46843 -0.014135 -0.005933 0.000550
15.93034 5.01607 12.30990 -0.006911 0.001492 -0.013863
13.30617 8.01902 16.99840 0.000705 0.008748 0.008637
17.01249 5.51702 5.62283 0.013751 0.005030 0.024537
12.14125 10.55773 1.56577 -0.005323 -0.006569 0.012373
16.80910 10.30201 5.20592 0.003918 0.003112 0.004324
15.33338 8.17081 14.42968 -0.001200 0.007091 -0.005392
12.39087 12.14061 11.13020 0.005888 -0.002218 0.010344
14.96201 11.26908 12.97572 -0.019256 -0.004432 0.014401
12.67073 13.57398 16.86043 0.004750 -0.001427 -0.002160
16.05545 13.07477 6.83848 0.007414 -0.001438 0.002131
11.96108 16.26186 2.04871 -0.013440 0.006173 -0.010604
14.37216 13.41635 4.34940 -0.000900 -0.000409 -0.006057
13.19682 13.25638 8.52285 0.011055 -0.007143 0.015075
15.70674 13.27865 15.31518 -0.018556 0.008008 -0.006682
13.66901 15.77244 10.71599 -0.021422 0.002709 0.000935
16.21582 15.95060 12.77930 0.010372 0.003742 -0.003805
1.37492 0.56998 1.55914 -0.007924 -0.010583 -0.010123
0.90692 3.41697 0.01712 0.010974 0.002688 -0.003723
4.05200 5.43096 5.38929 0.007781 -0.012323 0.009437
3.24620 2.14553 7.88061 0.004870 0.019958 0.002286
5.84797 5.02235 10.59951 0.008594 0.013838 -0.017924
17.05389 9.11915 1.29819 -0.001794 -0.007157 -0.001398
2.79025 9.21224 2.50133 0.007312 0.013903 0.014733
2.84928 7.56820 7.27573 -0.006552 0.017730 0.001246
17.16563 8.39292 9.22660 0.006077 0.000333 -0.003798
4.02677 11.55724 13.56922 0.013569 -0.004739 0.007146
6.48144 10.12298 12.46083 0.001971 -0.016017 -0.011544
16.99246 8.50662 15.31830 -0.010183 -0.014181 0.005450
1.45724 12.03152 1.55878 -0.000939 -0.009190 -0.002874
4.85891 14.80670 14.01322 -0.003698 0.003415 -0.011253
3.17578 15.33389 11.37853 -0.000126 0.028417 0.005759
3.09320 12.98172 16.25615 -0.005104 -0.004107 0.016278
10.50470 5.76139 4.74359 0.011306 -0.004532 -0.004242
11.55728 4.95870 11.75943 -0.011431 0.010822 -0.001875
8.60429 2.92141 15.62186 0.000182 0.006340 -0.003850
10.17544 11.45970 5.59576 -0.005391 0.003582 -0.010014
5.84232 7.27750 7.41560 0.000747 -0.006510 -0.010219
6.54900 6.75159 15.65338 -0.011972 -0.002427 0.002725
6.92479 12.26330 9.88492 0.003451 0.004219 0.003425
8.86316 12.88162 15.57570 -0.001403 -0.009035 -0.013540
15.86915 1.44006 5.65463 0.010676 0.002084 0.000113
15.30421 2.54533 2.77286 -0.001901 0.006012 0.017280
14.69875 2.32258 8.46203 -0.010346 0.012880 0.008935
11.67854 2.01714 7.45314 -0.010014 -0.011093 0.011896
12.73876 0.12879 9.94654 -0.000059 0.000386 -0.000206
15.44145 6.33550 13.71511 -0.003010 0.002406 0.011918
13.62290 0.37111 15.58355 0.002087 -0.001378 -0.008023
11.78826 6.99061 7.72290 -0.016124 0.003964 -0.029517
14.72214 9.39917 13.09718 0.013003 0.003992 0.008355
11.79650 11.93739 0.29114 -0.003361 -0.013825 0.012915
15.61431 14.27042 5.49310 -0.002646 -0.016771 -0.005169
12.65239 14.64767 1.31429 -0.004665 0.008247 -0.000619
16.44167 14.38409 13.87396 0.006993 0.003258 -0.010495
6.82697 4.16553 6.16912 -0.015419 0.007962 -0.006081
3.51777 2.11693 14.70130 -0.002782 0.006655 0.020586
3.48064 6.39560 15.43304 -0.007221 -0.003124 0.020817
4.76586 9.80192 15.73658 -0.009081 -0.001944 0.004489
1.40896 15.81541 6.58545 0.007345 -0.002456 -0.003544
7.11104 6.82729 3.87739 0.011976 -0.000312 0.003728
7.69716 10.48017 15.88763 -0.010424 -0.002792 -0.001319
7.42825 15.85065 1.56679 0.017138 -0.006144 0.016325
15.59580 16.72359 8.11368 0.010138 -0.009667 -0.004038
13.08536 4.74929 1.89138 -0.012031 -0.006401 0.006012
15.95569 16.00251 16.87109 -0.004295 0.004532 -0.009231
13.38707 2.60425 12.80357 0.003485 -0.001101 -0.005332
0.57584 6.59026 4.24043 0.018776 -0.002270 -0.007087
15.21212 9.39282 4.91990 0.009281 0.004488 0.018929
11.08462 13.47268 10.81044 0.003175 0.010641 0.020937
15.24968 13.02053 2.74293 0.021191 0.007002 -0.005809
12.88583 15.26726 12.33582 -0.008183 0.001373 0.015869
4.44486 11.95465 6.76398 0.020917 0.004697 -0.004696
8.16843 8.20977 9.08462 -0.023898 -0.011837 -0.002953
13.26675 17.02622 3.14457 -0.011638 -0.011572 -0.026599
13.77338 3.77678 5.15749 0.003099 0.004609 0.009684
11.45535 6.90424 15.38858 0.017854 0.000405 0.018123
4.69180 2.62277 5.42782 0.003210 -0.005241 -0.002477
5.79993 4.27267 3.46243 0.001397 -0.001386 0.006856
0.38563 1.69937 8.05115 -0.010154 0.003622 -0.009592
1.84998 0.52028 10.03107 -0.002467 0.003341 -0.001034
4.81550 3.01574 12.36893 -0.006869 0.002805 0.000126
1.55773 3.14485 9.99676 -0.003859 -0.007016 0.000414
5.01986 5.61615 13.27031 -0.009166 -0.001124 0.001521
3.02165 4.80842 11.55832 -0.008771 -0.003441 -0.006357
16.37426 1.39781 16.36045 0.002593 -0.009467 -0.006063
16.82513 6.26775 0.14124 -0.002784 0.000602 0.001545
4.34168 8.27232 4.91491 -0.000487 0.004288 -0.008023
5.64678 9.69480 2.99183 0.006080 0.005463 -0.003008
0.98123 5.35718 6.79799 -0.005503 -0.003359 -0.001121
1.90133 5.69047 9.33766 -0.001759 -0.002696 -0.010532
4.82711 8.28711 13.60549 0.006563 0.002139 0.000065
0.11777 7.35282 8.20450 -0.001712 -0.010270 -0.003911
4.31056 14.65735 5.63011 -0.000773 -0.001813 0.006027
1.66306 14.75384 0.95838 -0.002285 -0.002756 0.005610
4.10795 0.13615 5.66005 -0.000685 -0.002655 0.001195
5.64136 16.05975 3.86194 -0.039381 0.002403 0.014549
3.02736 15.90915 3.39552 0.005531 -0.000343 0.008483
3.11807 14.09654 7.96578 -0.009165 -0.003130 0.001351
0.26488 13.47576 7.69516 -0.000914 0.005009 0.006861
1.15631 15.18553 9.47946 -0.003639 -0.009296 -0.009361
4.61950 0.32236 12.78415 -0.003364 -0.005794 0.000704
5.96844 15.72017 11.32963 0.007563 -0.001092 -0.004117
17.07002 13.16020 16.38874 -0.004448 -0.001566 -0.000298
9.69001 2.88752 5.52601 0.005220 -0.012230 0.018038
8.41141 4.29588 3.36265 0.009763 -0.003291 0.001959
8.66652 1.34595 7.51417 0.001566 0.002163 -0.000257
5.96235 1.23687 7.44275 0.008678 -0.006640 0.011851
7.27686 0.30366 9.62913 -0.000065 -0.016473 0.016011
10.22278 2.86810 13.25834 -0.000400 -0.001431 0.001088
7.24735 2.90252 9.20014 -0.000721 0.000442 0.000085
9.21246 5.39073 13.48884 0.012164 -0.039939 -0.029245
8.77799 4.11263 11.08296 -0.004621 -0.004844 -0.011921
6.32060 1.79463 14.21223 0.007272 0.007073 0.011371
6.88422 5.68197 1.36596 0.008922 0.006110 0.000955
9.86356 8.69329 4.70607 -0.001014 0.006530 -0.000120
7.04412 8.42636 1.18927 -0.000723 -0.008687 0.000493
10.92967 10.34162 2.72304 0.000032 0.006635 -0.001955
8.29974 10.10133 3.11566 0.006623 -0.005880 0.015203
8.68470 6.97964 6.60455 0.005372 0.006027 0.005855
7.90482 5.44117 8.78463 -0.000242 0.002098 0.000692
10.17247 10.04914 13.85753 -0.000167 -0.018416 -0.017979
10.90543 12.62467 13.75294 -0.005719 0.014185 0.013241
11.37445 10.95370 11.68942 0.003209 0.002328 -0.003155
8.85010 11.87052 12.28320 0.006897 -0.003620 -0.010138
8.85530 6.92835 0.07430 0.007115 0.005325 0.002251
6.88789 11.19899 1.10595 0.004829 0.001852 -0.001327
10.29761 14.61420 5.59768 0.004726 0.015236 -0.006618
10.21670 0.20608 5.59996 -0.000876 -0.005959 -0.005014
10.70520 16.02859 3.21317 0.008919 0.001145 0.005350
8.32769 15.92953 4.38693 -0.000517 -0.001412 0.010181
8.85944 13.37203 7.60922 -0.002810 -0.000180 0.002504
6.04799 14.02330 7.76081 -0.003173 0.009593 0.001707
9.83224 15.09551 13.86740 -0.001654 0.011306 -0.008721
7.86093 14.92539 9.60343 -0.000608 0.014249 0.002546
9.39296 0.52734 14.17547 0.010334 -0.004186 -0.011253
8.45133 16.36880 11.86617 0.011182 -0.000688 0.009589
5.84804 12.65385 15.64809 -0.013480 0.007847 -0.012415
11.65197 0.19020 0.79133 -0.000691 0.001132 0.001775
13.23928 2.28663 0.52387 -0.009839 -0.007117 -0.008630
16.63182 4.08055 4.91383 -0.015273 0.001459 -0.002950
12.66735 3.04245 10.07162 0.005215 0.004370 -0.002161
0.24226 5.11331 11.39300 -0.005421 0.000359 0.006703
14.56079 4.73314 11.38282 0.001681 -0.004918 -0.005034
11.22355 1.80299 15.75879 0.007844 -0.002884 0.002213
14.28511 7.45126 1.01128 0.009736 -0.012953 -0.005738
12.46749 9.25570 0.57735 -0.008393 0.000546 -0.012322
16.46283 11.67496 6.06953 -0.003380 0.009801 0.000488
0.43539 10.55504 3.71649 -0.002878 -0.001619 -0.009391
15.62959 6.13440 6.27827 0.001757 -0.029443 -0.034025
11.24960 7.79571 6.67535 -0.022332 -0.004179 -0.011030
15.32756 11.88538 14.48012 0.003811 -0.002430 0.002453
16.31508 11.55535 12.05188 0.013778 0.025945 -0.061885
13.70252 12.04417 12.17989 -0.012029 0.004864 -0.008930
14.17377 8.35834 15.63707 -0.009394 -0.009805 -0.000559
12.25180 6.83151 16.58363 0.020767 0.013043 0.005757
14.61228 12.93975 7.69849 0.002844 0.006144 -0.014620
11.76746 13.33856 7.53055 0.004265 0.003124 0.002413
13.00224 11.98746 9.58025 -0.008999 0.017511 0.007046
13.55613 14.60700 9.46090 0.000361 0.004853 -0.002120
15.92728 17.08691 13.99747 -0.002214 -0.002519 0.008494
0.51993 16.24140 11.96230 0.002971 -0.003528 0.002974
15.19683 16.00672 11.44052 -0.003753 -0.004303 -0.001534
14.25757 13.51876 16.19058 -0.003655 -0.000065 0.004409
11.60921 14.18542 15.73708 -0.008962 0.003650 -0.016328
16.93154 4.80686 2.20759 -0.007529 0.001562 -0.000558
1.68312 0.97122 16.06902 0.002983 -0.001644 0.001556
3.94426 10.74365 4.50201 -0.010202 -0.007572 0.003519
0.23858 8.00802 10.19154 0.009258 0.000813 0.008403
1.80145 7.63780 17.04670 -0.002482 -0.000427 -0.015110
16.13421 8.77228 9.21188 0.000635 0.002366 -0.003261
7.03515 0.80736 16.46609 -0.010017 -0.003836 -0.009986
5.97538 2.96743 16.46976 0.003352 -0.007061 -0.006585
10.73469 3.42565 3.36366 0.003522 0.003730 0.000202
8.39558 10.11299 10.60291 0.004132 0.010854 -0.013306
7.05094 13.36375 0.43408 -0.019540 -0.006096 -0.004558
10.83168 16.86857 12.29628 -0.003973 -0.005621 -0.013578
15.38838 4.13048 0.50667 -0.007276 -0.001845 0.002860
16.15590 3.80406 13.15061 -0.005297 -0.003434 0.005097
0.61992 9.54604 6.01739 0.003733 -0.005720 -0.000730
13.35725 10.76439 2.39510 0.001642 0.007553 -0.005263
12.17927 7.66000 8.50226 0.011326 0.017232 0.021308
12.62199 6.37334 7.34592 -0.003834 -0.008779 -0.001961
13.18464 14.29930 4.15558 0.008160 -0.001647 0.012630
0.56324 15.53658 3.10470 0.009017 -0.000575 0.009285
13.82584 12.16432 4.94947 0.004770 0.010952 0.005200
0.92104 1.01743 2.46552 0.005347 0.000816 -0.002441
1.87414 3.64347 0.50559 0.000481 -0.002914 0.004614
3.28239 4.96776 6.02921 0.008257 0.007984 -0.000546
2.83261 3.00545 7.31400 0.000761 -0.011513 -0.004254
6.03468 6.10652 10.71859 -0.000554 -0.006926 0.002939
16.24790 9.78590 0.94349 -0.001055 0.010175 0.004155
2.43066 8.17400 2.62762 -0.001174 -0.002605 -0.001347
2.26672 8.29967 6.68199 0.007487 -0.011378 -0.000752
2.95238 11.35561 13.73379 0.007057 0.005832 0.003828
5.85113 9.61278 11.69561 0.002837 0.007682 -0.000281
0.64923 8.18214 14.59260 0.003861 0.000427 -0.004350
0.86449 12.58998 2.30609 -0.001407 -0.003890 -0.002696
5.93513 14.88308 14.26634 -0.007791 0.010930 -0.004767
2.74823 14.46374 11.91244 -0.003240 -0.000091 -0.001049
3.15249 11.88326 16.41071 -0.005124 0.000044 -0.006727
10.77441 6.10271 3.72312 -0.000596 0.001973 -0.004890
11.35306 5.49373 10.81379 0.013545 -0.006194 0.000751
8.50664 3.90751 15.11765 0.004843 -0.011225 -0.001085
11.22487 11.11858 5.70166 -0.001551 -0.004690 -0.004768
5.89431 8.38221 7.52645 0.000145 0.003869 0.003109
6.86828 5.69767 15.50962 0.002734 -0.008809 0.000070
6.46361 11.45969 9.27490 0.001133 0.000820 0.002978
9.44335 11.94623 15.68704 0.000370 0.002805 0.006847
16.83870 1.09227 5.25184 -0.000764 0.002870 -0.012520
15.22930 1.45119 2.70866 0.000359 -0.005662 0.002682
14.60787 3.34955 8.06998 0.003769 -0.004820 -0.002557
12.37050 1.81724 6.61015 0.005696 -0.004203 -0.003554
11.99772 16.72550 9.33574 0.007899 -0.005036 0.005432
15.95724 5.83350 14.56083 0.005782 0.003245 -0.003401
13.41181 0.90451 14.64042 0.012079 0.000492 0.010795
13.63088 9.21112 13.10115 0.008623 -0.000077 0.004169
11.63654 11.36039 16.51940 -0.002599 0.003786 -0.003832
15.17476 15.18372 5.91390 0.003774 0.010035 0.000725
12.41451 13.89166 2.08399 -0.002263 0.001892 -0.003125
16.73830 13.56345 13.19276 -0.001858 0.002088 0.000218
2.38078 1.04325 1.51538 -0.001197 0.001545 0.001563
1.10242 3.64788 16.09528 -0.008136 -0.005920 0.000819
3.54703 5.62450 4.42740 0.004703 -0.000932 -0.000404
3.95384 2.61622 8.59396 -0.006482 -0.009388 0.000279
5.26294 4.94329 9.66208 0.010113 -0.004594 0.003232
16.57669 8.53582 2.10675 0.003089 -0.001325 0.004122
3.28554 9.21357 1.51033 0.011709 -0.006094 -0.003901
3.23134 8.15437 8.13189 -0.007144 -0.013257 0.001198
4.12279 11.91579 12.53080 0.004427 -0.001607 -0.000187
7.20720 9.32505 12.71990 0.007093 0.011186 -0.002815
17.08564 9.60675 15.39696 -0.000067 0.010474 -0.002993
2.50317 12.22585 1.87667 -0.007651 0.004873 -0.009301
4.37386 15.47706 14.75315 -0.009628 -0.005291 0.003006
3.62133 14.89850 10.46529 0.005755 0.001111 -0.001509
3.73801 13.36609 17.07553 -0.006930 -0.006245 -0.006438
11.48163 5.51299 5.20238 0.004746 -0.001028 0.001302
11.82493 5.74682 12.48649 -0.005238 -0.001827 -0.000931
8.94110 3.10190 16.65658 -0.007650 -0.009861 -0.002595
9.63687 10.85767 6.35290 0.006783 0.005992 0.006294
5.31095 6.97415 8.34225 -0.012954 0.002022 0.001958
7.33647 7.30523 15.10462 0.004715 -0.000220 0.000324
6.05757 12.81784 10.29864 -0.002054 -0.004288 0.006956
8.33219 12.70130 14.61346 0.002374 0.004442 0.004603
15.14160 0.65317 5.37787 0.004894 -0.002587 0.003037
16.32135 2.77733 2.41103 0.000662 -0.003646 -0.012419
15.14664 2.46804 9.46645 -0.011306 -0.003768 -0.013729
11.61582 3.12467 7.46415 0.002322 0.004179 -0.003722
12.13840 0.48333 10.80866 0.003904 -0.000930 0.003370
14.39335 5.97765 13.81109 -0.003760 0.006227 -0.003904
13.25893 16.49118 15.39132 0.009452 0.011069 0.003486
15.07301 9.02056 12.11975 -0.003894 0.005282 0.000376
10.81451 12.37709 0.56291 -0.001212 -0.004362 -0.002505
16.49273 14.55708 4.89569 -0.004403 0.006183 -0.001797
13.72671 14.84377 1.49079 -0.004903 -0.007611 -0.010818
0.25189 14.69996 14.28637 -0.001611 0.007696 -0.004249
6.50790 4.19529 7.21687 0.002480 0.000779 -0.001941
7.39720 3.24024 6.03249 0.004532 -0.006507 0.003579
7.51105 5.00228 6.00192 0.000715 0.005096 0.005540
3.61787 3.13019 15.11709 -0.003823 -0.008705 0.006414
2.52810 2.02653 14.23185 -0.002269 0.000720 -0.001295
3.57227 1.39908 15.52997 0.000423 0.010464 0.000340
3.38504 7.04459 16.31031 0.001980 -0.008937 -0.003540
2.55548 6.44637 14.84060 -0.002857 0.003032 -0.004119
3.60448 5.36259 15.79569 -0.002233 0.010064 0.003313
5.20550 8.91047 16.19712 0.008400 0.002332 0.001256
4.96267 10.66069 16.37901 0.004770 0.003428 0.002333
3.67094 9.63664 15.69818 -0.001086 0.000537 0.003498
0.40979 16.21372 6.39916 0.002200 -0.003552 -0.003566
2.08931 16.65712 6.75251 0.007640 0.002984 0.000430
1.72058 15.29261 5.66796 -0.001893 0.002315 0.009484
6.24555 7.42149 3.57087 -0.004804 0.007408 -0.003015
7.09602 6.73603 4.96556 0.010795 0.002976 -0.002252
8.00103 7.40710 3.59733 -0.008430 -0.005977 0.009594
7.01182 9.68289 16.16641 0.008680 0.011514 -0.009601
7.81807 10.50494 14.79748 -0.012368 -0.004907 0.004704
8.67801 10.19341 16.29854 -0.000629 0.004029 0.004001
7.24498 14.79309 1.22737 0.004575 0.004890 0.003163
6.73659 16.49889 1.01046 -0.003682 0.007428 0.005023
8.46834 16.11584 1.33709 -0.001734 -0.003635 -0.007048
16.20892 15.91396 7.71937 -0.009045 0.014651 0.006631
15.70462 16.69277 9.20809 0.009343 0.003653 -0.003350
14.54579 16.49703 7.87920 -0.004586 0.001600 -0.008067
12.24998 4.40874 2.52688 0.004965 0.003173 -0.005188
13.64397 5.53342 2.41512 0.009812 0.003077 0.008501
12.65785 5.17647 0.97128 -0.002900 -0.007194 -0.005164
17.01668 15.72971 16.83309 -0.002620 0.000639 0.000831
15.34779 15.09890 16.89615 -0.003962 -0.004877 -0.004843
15.74978 16.50880 0.68823 0.002733 -0.002090 -0.003773
14.31207 2.04143 12.60917 -0.005025 0.000998 0.002104
13.48576 3.09358 13.78466 0.003733 0.001368 0.000498
12.53531 1.91417 12.85912 -0.000172 -0.005377 -0.004091
0.95250 7.53890 4.64776 0.005470 -0.008752 0.000616
1.40843 6.08089 3.73273 -0.015787 0.013367 0.014365
16.95877 6.82428 3.53235 -0.003911 -0.004055 -0.006329
14.59350 9.90679 4.17015 -0.008741 0.010906 -0.007744
15.38105 8.36445 4.57282 0.001450 0.003662 0.007296
14.63035 9.33618 5.85253 0.001201 -0.002233 -0.007919
11.38737 14.37682 10.28140 -0.000945 -0.006395 0.015229
10.42463 12.91448 10.12470 0.001556 -0.003949 0.000823
10.47186 13.75848 11.66859 0.019327 -0.000852 -0.021760
15.70866 13.91868 2.30229 -0.007679 -0.017371 0.010730
16.05618 12.30973 2.97101 -0.001427 0.007796 -0.004294
14.60608 12.55170 1.99010 -0.008095 0.003933 0.002290
13.44820 14.41631 12.74633 -0.006708 0.005733 -0.005293
13.06120 16.12754 13.00140 -0.004448 -0.008489 -0.006467
11.82970 15.02917 12.38091 0.008163 0.001373 -0.004265
3.49182 11.65202 6.31420 -0.008154 0.002517 -0.013988
5.26410 11.59654 6.12667 -0.010548 0.008529 0.013138
4.52276 11.45700 7.74364 0.011778 -0.000127 -0.002359
9.19899 8.06291 9.43943 0.004131 -0.010561 0.004577
8.11904 9.19621 8.60271 -0.012244 0.002792 -0.001003
7.51896 8.22759 9.97134 0.006250 0.003541 -0.009365
13.36373 16.44580 4.07125 0.006532 -0.012680 0.005629
14.24574 17.02626 2.64782 -0.004840 -0.000454 -0.000597
12.99164 0.90555 3.41461 -0.000129 0.012086 -0.004383
13.69692 3.95162 6.23667 -0.004011 0.004394 -0.000780
13.69970 4.75783 4.66726 -0.002589 -0.004854 0.006451
12.91448 3.16848 4.83763 -0.001058 -0.001476 0.001017
15.83813 6.68698 7.06428 0.009755 0.018413 0.032879
11.03079 6.33176 8.18206 -0.003029 -0.002671 -0.008916
0.69941 9.22708 8.95232 -0.006817 -0.010892 -0.000355
16.15266 11.86435 11.14461 0.008475 -0.016131 0.044001
10.15745 9.17400 13.43477 -0.000777 0.025235 0.014964
9.17873 6.43571 16.43417 -0.005710 -0.010479 -0.013567
15.03424 6.92224 0.67411 -0.020806 0.008100 -0.000139
10.71364 7.71280 15.46820 -0.007442 0.012422 -0.008871
12.08839 7.08738 14.50355 -0.003407 -0.000707 0.015691
10.93372 5.95035 15.23502 -0.011375 -0.017542 -0.012560
-----------------------------------------------------------------------------------
total drift: 0.017661 -0.028393 0.056408
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.1827576706 eV
energy without entropy= -2279.2065075733 energy(sigma->0) = -2279.19067430
d Force = 0.3581606E-03[-0.364E-04, 0.753E-03] d Energy = 0.3941828E-03-0.360E-04
d Force =-0.1493513E+01[-0.149E+01,-0.149E+01] d Ewald =-0.1493513E+01-0.493E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 10 -------------------------------------------
--------------------------------------- Iteration 10( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.9043154E-03 (-0.1860410E-01)
number of electron 1204.0000364 magnetization
augmentation part 54.0213254 magnetization
free energy = -0.227918366723E+04 energy without entropy= -0.227920745748E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3611964E-03 (-0.4693384E-03)
number of electron 1204.0000364 magnetization
augmentation part 54.0207469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
0.9024
free energy = -0.227918402842E+04 energy without entropy= -0.227920779328E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5014826E-04 (-0.1492736E-04)
number of electron 1204.0000364 magnetization
augmentation part 54.0208827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
1.0470 1.6970
free energy = -0.227918397827E+04 energy without entropy= -0.227920775020E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1626868E-04 (-0.1277433E-04)
number of electron 1204.0000364 magnetization
augmentation part 54.0209469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
1.9739 0.8761 0.8761
free energy = -0.227918396201E+04 energy without entropy= -0.227920774058E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.8304050E-06 (-0.2463959E-05)
number of electron 1204.0000364 magnetization
augmentation part 54.0209469 magnetization
free energy = -0.227918396118E+04 energy without entropy= -0.227920773710E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.5086 2 -89.9738 3 -90.3027 4 -88.6667 5 -89.6392
6 -88.9041 7 -90.0186 8 -89.2652 9 -89.2553 10 -88.8397
11 -89.0635 12 -88.8688 13 -89.4130 14 -88.7329 15 -88.5773
16 -89.8788 17 -89.9167 18 -90.1561 19 -91.0146 20 -89.6069
21 -88.6446 22 -89.4842 23 -89.0121 24 -88.1972 25 -90.1257
26 -89.0524 27 -89.2967 28 -90.0648 29 -89.1175 30 -89.1708
31 -87.6882 32 -89.1474 33 -89.3299 34 -89.1635 35 -90.0079
36 -88.8459 37 -88.5533 38 -89.2893 39 -87.9682 40 -90.6564
41 -91.3703 42 -90.9528 43 -90.1140 44 -89.0108 45 -89.8722
46 -89.2109 47 -90.1205 48 -88.5591 49 -90.4988 50 -89.1576
51 -88.8942 52 -89.3226 53 -88.5612 54 -89.3593 55 -89.4608
56 -89.2799 57 -89.2274 58 -88.9713 59 -89.0428 60 -89.4006
61 -89.4740 62 -89.4785 63 -89.7124 64 -89.7735 65 -88.0765
66 -90.4190 67 -90.2090 68 -89.3124 69 -89.8225 70 -54.0497
71 -54.2561 72 -52.8408 73 -53.4107 74 -52.8481 75 -53.3258
76 -53.0907 77 -53.0642 78 -54.7486 79 -52.7253 80 -52.9593
81 -53.3742 82 -53.2360 83 -52.8999 84 -52.8533 85 -53.0860
86 -53.1950 87 -52.2502 88 -52.4784 89 -53.6617 90 -53.0919
91 -52.8075 92 -53.3833 93 -51.8875 94 -53.3862 95 -54.2107
96 -52.8635 97 -53.4282 98 -53.1094 99 -53.3638 100 -53.2684
101 -54.3938 102 -53.1435 103 -53.0862 104 -53.1480 105 -53.3671
106 -53.3425 107 -52.5694 108 -52.8752 109 -52.7189 110 -52.5298
111 -53.1337 112 -52.4140 113 -51.5824 114 -54.5241 115 -52.8377
116 -53.7357 117 -53.1815 118 -52.6527 119 -53.3516 120 -52.8785
121 -52.7874 122 -53.1539 123 -52.6523 124 -53.1171 125 -52.6349
126 -53.6042 127 -53.3900 128 -54.0780 129 -75.3015 130 -75.0363
131 -75.3050 132 -75.4278 133 -75.0696 134 -75.3775 135 -74.9162
136 -75.2380 137 -75.7035 138 -76.5123 139 -75.1764 140 -74.9340
141 -75.5645 142 -75.5598 143 -74.6211 144 -75.6750 145 -75.9642
146 -75.6534 147 -75.9706 148 -77.2733 149 -76.0791 150 -75.5396
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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
19.123 26.685 0.002 0.012 -0.014 0.004 0.022 -0.026
26.685 37.242 0.003 0.016 -0.019 0.006 0.030 -0.037
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total augmentation occupancy for first ion, spin component: 1
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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
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5199.50129 -8318.32901 -4996.11998 655.77620 -1725.10016 922.94219
Hartree 13005.72510 10469.75773 12475.12863 422.26726 -1727.81996 428.38825
E(xc) -4966.43785 -4968.11236 -4965.18395 1.45995 0.60126 1.45706
Local -22759.28588-17149.68370-22353.06385 -1044.07526 3505.59476 -1275.95883
n-local -578.25634 -581.59004 -542.50508 -12.38879 -3.87605 7.06650
augment 254.62905 256.67076 245.83522 0.63768 -2.27259 -5.32811
Kinetic 19035.50352 19119.15101 18896.67615 -20.30561 -37.32147 -111.22943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -197.9867979 -162.4987241 -229.5959732 3.3714444 9.8057910 -32.6623773
in kB -62.8864611 -51.6143995 -72.9264697 1.0708704 3.1146091 -10.3745368
external PRESSURE = -62.4757768 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.042875000 0.058309402 0.000000000 -0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.042875000 0.000000000 17.150000000 -0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.189E+02 0.150E+02 0.266E+02 0.959E-12 0.102E-11 0.792E-12 0.189E+02 -.151E+02 -.265E+02 -.185E-01 -.982E-02 0.499E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72521 1.47992 17.07092 -0.013291 -0.000014 0.000607
4.53058 1.47201 6.60357 0.009642 -0.001995 0.006649
16.87671 4.72616 0.72858 -0.000975 -0.000321 0.001981
5.35039 4.12126 5.06898 0.002840 -0.003755 0.008255
1.72162 1.81340 9.00982 -0.006876 -0.005269 -0.002578
4.85657 1.79588 13.46925 0.000478 -0.000071 0.007487
1.66717 4.66769 10.61573 0.006152 -0.005650 0.000434
4.65487 4.61574 12.00409 0.001117 0.003518 -0.003575
0.34522 7.88792 17.00149 -0.002477 -0.002130 0.000928
4.36385 7.13207 6.16078 -0.010629 -0.003385 -0.002623
1.17132 10.23137 2.23087 0.004877 -0.003368 -0.004284
4.21451 9.48912 3.76950 -0.003334 -0.004883 0.009066
1.49774 6.44331 7.94028 -0.003109 -0.003346 -0.003503
4.99164 6.83493 14.44031 -0.005783 0.005122 0.004741
5.11340 9.97627 13.87178 0.012900 0.001978 0.004796
1.38285 13.25106 0.05461 -0.005853 0.002079 -0.002313
4.51095 13.77537 7.06601 0.021338 -0.003262 -0.003129
1.69357 15.88297 2.20143 0.009028 0.001230 -0.006233
4.14394 15.98150 4.66244 0.000528 -0.000921 -0.001771
1.49401 14.59319 7.98237 0.001121 -0.004021 -0.000154
4.47308 13.02133 14.79984 -0.004114 0.002559 -0.000626
1.63838 16.18373 10.72805 -0.001869 -0.003154 -0.005022
4.67652 15.86288 12.38814 -0.013857 -0.000879 0.008182
6.94166 2.10330 15.71415 0.003731 -0.003047 -0.007224
10.00078 1.59662 6.56497 0.012460 0.002872 -0.009988
7.07267 5.23326 2.96129 0.000606 -0.004284 0.004112
9.75971 4.05961 4.30169 -0.004645 0.003572 0.002485
7.28895 1.45434 8.45180 -0.009304 -0.001937 0.005840
9.91623 2.03904 14.64706 -0.000962 0.000956 0.005290
7.54828 4.33665 10.01494 0.006745 -0.000096 -0.001919
9.83360 4.37453 12.46185 0.016807 -0.019921 -0.018065
7.22581 7.00045 0.34579 -0.000022 0.000796 -0.005039
10.00463 7.34750 5.68420 -0.008509 0.000919 -0.009887
6.99732 9.88765 2.03571 0.015261 -0.005502 -0.001587
9.75058 10.16990 3.91369 -0.008186 0.000643 0.001113
7.66919 6.85516 7.92122 -0.012492 -0.005329 0.005846
7.67039 11.17495 11.33762 0.008211 0.003716 0.009659
10.30025 11.37062 12.89195 -0.005402 -0.002627 -0.002206
7.22792 12.18857 16.62513 0.010363 0.004531 0.002695
10.26518 13.24470 6.61365 0.000297 0.003408 -0.000013
7.12884 15.96775 3.35045 0.014928 -0.000585 0.008460
10.00025 15.98214 4.72535 0.000029 0.004934 -0.002881
7.49211 13.64251 8.63692 -0.006055 0.005957 0.006284
10.26919 13.78807 14.80046 0.012307 0.012400 0.005198
7.38823 16.13928 10.62413 0.009608 0.002012 0.009134
9.61756 16.50469 13.04130 -0.015440 -0.007027 -0.011574
12.37907 1.15532 16.75054 -0.001545 -0.000657 -0.003946
15.99158 1.31317 7.56859 0.000770 0.005595 0.002073
14.07548 3.25268 1.52182 -0.003474 0.000285 0.005099
15.39844 2.99114 4.69194 0.001367 -0.000391 0.002865
12.93653 1.79943 8.99637 0.002783 0.000055 -0.001813
15.49784 0.15212 15.61879 -0.000594 -0.001307 0.002405
13.05733 3.86771 11.46848 -0.010672 -0.002039 0.000219
15.93054 5.01621 12.30960 -0.016306 -0.006300 -0.003896
13.30589 8.01936 16.99825 0.009361 0.003267 0.016154
17.01260 5.51712 5.62334 0.014378 -0.007446 -0.000825
12.14064 10.55765 1.56580 0.011514 -0.001650 0.010247
16.80913 10.30241 5.20579 0.005774 0.000915 0.010661
15.33323 8.17100 14.42954 0.006821 0.001321 -0.003072
12.39095 12.14062 11.13034 0.004018 0.004765 0.010311
14.96202 11.26901 12.97593 -0.006835 0.010757 -0.004747
12.67080 13.57412 16.86028 -0.011029 -0.001503 -0.000386
16.05535 13.07487 6.83840 0.015190 0.004465 0.005540
11.96058 16.26197 2.04847 -0.005235 0.003640 -0.006675
14.37234 13.41623 4.34954 0.001298 0.000475 -0.006413
13.19723 13.25633 8.52314 0.001647 0.001231 0.002532
15.70623 13.27876 15.31524 -0.001412 0.008819 -0.008383
13.66838 15.77263 10.71605 -0.003601 -0.000862 0.002961
16.21609 15.95062 12.77933 -0.008003 0.002662 -0.005791
1.37483 0.56969 1.55904 -0.008084 -0.006155 -0.004076
0.90687 3.41685 0.01704 0.001879 -0.000271 -0.004169
4.05242 5.43050 5.38973 0.005331 -0.006697 0.011024
3.24617 2.14555 7.88059 0.000787 0.009308 -0.001236
5.84831 5.02261 10.59933 0.009279 0.005249 -0.002223
17.05392 9.11888 1.29819 0.000500 -0.004369 0.006843
2.79040 9.21252 2.50148 0.013035 0.005320 0.004592
2.84926 7.56826 7.27570 -0.007790 0.000674 0.000649
17.16573 8.39284 9.22649 0.000695 -0.005440 0.001227
4.02728 11.55711 13.56952 0.010056 -0.003076 0.001191
6.48182 10.12305 12.46058 0.004375 -0.008715 -0.005482
16.99227 8.50628 15.31820 -0.000443 -0.004550 -0.001492
1.45702 12.03136 1.55848 -0.009706 -0.004092 -0.002170
4.85845 14.80675 14.01300 -0.012497 0.008467 -0.008617
3.17576 15.33467 11.37861 -0.000969 0.011727 -0.001060
3.09292 12.98155 16.25629 -0.005888 -0.007029 0.002371
10.50489 5.76146 4.74337 0.004659 -0.000950 -0.009363
11.55709 4.95884 11.75928 -0.006548 0.002196 0.003573
8.60438 2.92125 15.62163 -0.006302 -0.000056 -0.004826
10.17541 11.45989 5.59575 -0.009706 0.000400 -0.007301
5.84222 7.27731 7.41559 -0.008515 -0.006347 -0.003919
6.54872 6.75139 15.65335 -0.000199 -0.000273 -0.000866
6.92478 12.26364 9.88514 0.001923 0.006466 0.008776
8.86317 12.88166 15.57560 0.000922 -0.009100 -0.003197
15.86973 1.44016 5.65440 0.010656 -0.000428 -0.001952
15.30418 2.54538 2.77305 0.005442 0.001133 0.009637
14.69839 2.32294 8.46185 -0.005762 0.002092 -0.005320
11.67841 2.01690 7.45327 0.000666 -0.010108 0.003331
12.73891 0.12888 9.94669 0.001964 0.007107 0.008703
15.44141 6.33572 13.71504 -0.009425 0.004585 0.005216
13.62310 0.37129 15.58362 0.007773 -0.001435 0.000091
11.78775 6.99061 7.72221 -0.005970 0.013403 -0.011277
14.72250 9.39946 13.09740 0.011640 0.000754 0.002825
11.79637 11.93728 0.29135 -0.004471 -0.007868 0.010268
15.61455 14.27025 5.49300 -0.002141 0.002065 -0.006013
12.65204 14.64788 1.31420 -0.009238 0.000412 -0.005603
16.44163 14.38408 13.87376 0.001545 0.000885 -0.012484
6.82665 4.16574 6.16913 0.004392 0.001214 0.002626
3.51771 2.11717 14.70204 0.003952 0.000964 0.002285
3.48055 6.39561 15.43360 -0.000920 0.000047 0.004061
4.76584 9.80202 15.73669 -0.005757 -0.000353 0.004615
1.40936 15.81532 6.58539 0.005466 0.000437 0.002055
7.11137 6.82737 3.87757 0.000266 -0.000942 0.000458
7.69669 10.48022 15.88747 -0.001323 0.004066 -0.003223
7.42907 15.85056 1.56722 0.005217 -0.000401 0.000808
15.59614 16.72356 8.11346 -0.003238 0.005933 -0.000372
13.08511 4.74901 1.89160 -0.002797 -0.001656 0.007065
15.95546 16.00253 16.87088 -0.003998 -0.002396 -0.004556
13.38707 2.60409 12.80339 -0.001292 -0.001286 -0.001567
0.57645 6.59007 4.24036 0.001501 -0.001964 0.004163
15.21225 9.39300 4.92056 0.002746 0.005873 0.007205
11.08490 13.47303 10.81120 0.010270 -0.002744 0.003847
15.25018 13.02077 2.74297 0.003312 -0.001778 -0.002052
12.88547 15.26732 12.33595 -0.003654 0.000981 0.006064
4.44562 11.95487 6.76380 -0.000639 0.001169 -0.000864
8.16750 8.20945 9.08461 -0.009615 -0.003067 -0.002093
13.26663 17.02603 3.14378 -0.008677 -0.005041 -0.009109
13.77337 3.77693 5.15800 0.004814 -0.003864 0.003692
11.45570 6.90429 15.38900 0.001590 -0.004839 0.014864
4.69264 2.62245 5.42796 0.000981 -0.009331 0.001015
5.80055 4.27229 3.46294 0.002651 0.000429 0.005509
0.38554 1.69949 8.05096 -0.002759 0.005299 -0.006078
1.84960 0.52010 10.03073 -0.003071 -0.002276 0.000532
4.81548 3.01582 12.36900 -0.005368 -0.000875 0.002279
1.55752 3.14456 9.99687 -0.003278 -0.007804 -0.001411
5.01941 5.61620 13.27029 -0.007349 0.001115 0.003727
3.02137 4.80808 11.55796 0.007205 -0.003085 -0.000377
16.37445 1.39750 16.36046 0.002441 -0.009758 -0.004953
16.82495 6.26781 0.14144 -0.002370 -0.003318 0.002170
4.34147 8.27226 4.91461 -0.000249 -0.006426 0.002637
5.64689 9.69495 2.99204 -0.002098 0.005209 0.002060
0.98110 5.35680 6.79790 0.005425 -0.002356 0.010500
1.90160 5.68990 9.33700 -0.001105 -0.006686 -0.003331
4.82772 8.28713 13.60564 0.008125 0.000181 -0.000200
0.11761 7.35237 8.20454 -0.002994 -0.008212 -0.002245
4.31068 14.65734 5.63033 -0.000102 -0.001322 0.005384
1.66297 14.75379 0.95856 -0.002411 -0.002360 0.006021
4.10797 0.13607 5.66038 0.000440 -0.004899 0.000361
5.64092 16.05986 3.86214 0.013241 0.001253 -0.008778
3.02738 15.90913 3.39578 0.006079 -0.000550 0.008253
3.11796 14.09632 7.96581 -0.004202 -0.005887 0.003970
0.26456 13.47615 7.69525 0.004019 0.009022 0.007266
1.15610 15.18516 9.47962 -0.002854 -0.006446 -0.002324
4.61954 0.32231 12.78446 -0.001598 0.002342 0.003033
5.96855 15.72006 11.32982 -0.005864 -0.003704 0.003618
17.06995 13.16002 16.38865 -0.005629 0.000460 -0.002423
9.69044 2.88751 5.52656 0.004233 0.002434 0.003316
8.41194 4.29598 3.36295 -0.002482 0.001993 -0.004614
8.66640 1.34585 7.51407 -0.001911 0.000628 0.004036
5.96248 1.23664 7.44332 -0.000644 -0.005013 0.007701
7.27670 0.30354 9.62974 -0.000848 0.001386 0.003486
10.22308 2.86775 13.25801 -0.002069 0.000768 0.002608
7.24711 2.90246 9.20039 -0.000161 0.003388 0.001795
9.21217 5.38956 13.48825 -0.008536 -0.005129 0.006507
8.77793 4.11248 11.08262 0.004562 -0.003898 -0.001179
6.32098 1.79484 14.21208 -0.000266 0.005739 -0.002636
6.88451 5.68195 1.36610 0.008191 0.003450 0.001792
9.86343 8.69359 4.70635 -0.000300 0.006352 -0.001897
7.04416 8.42614 1.18932 -0.002349 -0.009632 -0.001312
10.92958 10.34193 2.72291 -0.002577 0.004822 0.001309
8.29994 10.10089 3.11604 -0.004320 -0.006298 0.005687
8.68457 6.97984 6.60468 -0.000444 0.003987 0.007288
7.90519 5.44106 8.78449 -0.000616 -0.002745 0.002657
10.17206 10.04905 13.85738 0.001071 0.027498 -0.002130
10.90504 12.62519 13.75268 -0.003373 0.001177 0.003280
11.37467 10.95372 11.68930 -0.003279 -0.000716 0.002518
8.85027 11.87037 12.28305 0.006114 -0.000196 -0.008487
8.85512 6.92836 0.07348 0.008437 -0.000523 -0.007251
6.88869 11.19914 1.10633 0.004959 0.000632 -0.001818
10.29784 14.61465 5.59765 0.004845 -0.001303 0.004106
10.21672 0.20609 5.59974 -0.001172 0.001009 -0.000769
10.70525 16.02858 3.21323 0.005555 0.000622 0.003168
8.32759 15.92942 4.38759 -0.005527 -0.001281 0.005759
8.85937 13.37206 7.60919 -0.004228 -0.000460 0.002396
6.04784 14.02357 7.76102 0.000202 0.008055 0.003640
9.83214 15.09582 13.86732 0.000836 -0.003897 0.000651
7.86110 14.92590 9.60320 -0.001659 0.004887 -0.003316
9.39328 0.52717 14.17519 0.008386 -0.001483 -0.007439
8.45142 16.36864 11.86633 -0.000462 -0.002675 0.000186
5.84794 12.65425 15.64765 -0.004370 0.005683 -0.006386
11.65179 0.19045 0.79172 -0.002714 0.005413 -0.008673
13.23906 2.28654 0.52377 -0.003181 -0.001789 -0.002660
16.63168 4.08055 4.91375 -0.008152 0.009321 0.000133
12.66739 3.04240 10.07165 0.004072 0.003355 -0.002878
0.24227 5.11337 11.39322 0.003251 0.000488 -0.000384
14.56097 4.73292 11.38268 -0.002417 -0.005595 -0.005751
11.22375 1.80271 15.75883 -0.001971 -0.001760 -0.005668
14.28486 7.45070 1.01096 -0.030477 0.016830 0.005161
12.46712 9.25576 0.57728 -0.008766 0.000448 -0.010828
16.46304 11.67523 6.06972 -0.000081 0.001746 -0.004074
0.43533 10.55526 3.71619 -0.007669 -0.000206 -0.000184
15.62963 6.13356 6.27838 0.006656 0.018790 0.030864
11.24907 7.79578 6.67481 -0.016883 -0.004306 -0.005351
15.32747 11.88526 14.48033 0.001984 -0.002021 -0.000274
16.31517 11.55618 12.05085 0.006720 -0.005761 0.032239
13.70229 12.04425 12.17978 0.000880 -0.000384 0.002047
14.17344 8.35816 15.63676 -0.010926 -0.006737 0.000110
12.25179 6.83161 16.58413 0.015186 0.008686 0.003227
14.61222 12.93996 7.69805 -0.000237 0.004166 -0.009963
11.76758 13.33877 7.53067 -0.000493 0.001555 0.001612
13.00220 11.98794 9.58047 -0.006676 0.009570 0.007927
13.55610 14.60720 9.46058 0.000652 0.009012 0.002963
15.92724 17.08697 13.99749 -0.002577 -0.003415 0.009595
0.51975 16.24130 11.96240 0.010171 -0.001478 -0.000280
15.19692 16.00654 11.44038 -0.009737 -0.004857 -0.000366
14.25756 13.51905 16.19074 -0.006100 -0.000330 0.003705
11.60901 14.18544 15.73668 -0.002745 -0.000458 -0.010193
16.93088 4.80703 2.20788 -0.006261 0.000731 -0.003387
1.68336 0.97118 16.06887 0.001540 -0.001384 0.004057
3.94356 10.74342 4.50242 -0.008039 -0.004990 0.004229
0.23852 8.00796 10.19163 0.010671 0.002674 0.003624
1.80112 7.63775 17.04558 -0.001110 -0.000338 -0.012899
16.13424 8.77238 9.21231 0.004017 0.000449 -0.006280
7.03455 0.80699 16.46539 -0.008765 0.000013 -0.010513
5.97527 2.96724 16.46963 0.003486 -0.005566 -0.006432
10.73478 3.42597 3.36352 0.006910 0.000470 -0.001384
8.39598 10.11348 10.60201 0.002079 0.012544 -0.010543
7.04957 13.36364 0.43407 -0.016547 -0.003898 -0.003477
10.83136 16.86811 12.29525 -0.002675 -0.004662 -0.011376
15.38831 4.13042 0.50693 -0.008455 -0.002326 0.002318
16.15516 3.80381 13.15084 -0.003926 0.003174 0.001070
0.61973 9.54587 6.01715 0.004569 -0.003651 -0.001897
13.35728 10.76481 2.39459 -0.002576 0.005401 -0.006414
12.17891 7.66050 8.50207 0.004975 0.003327 0.005351
12.62175 6.37333 7.34520 -0.009997 -0.004856 0.001019
13.18504 14.29937 4.15639 0.005991 -0.000816 0.010131
0.56376 15.53653 3.10553 0.004106 -0.001600 0.010511
13.82571 12.16450 4.95006 0.005977 0.010483 0.003222
0.92091 1.01721 2.46564 0.008487 -0.000260 -0.008169
1.87381 3.64319 0.50533 0.009712 -0.000234 0.009724
3.28235 4.96813 6.02969 0.008761 0.005069 -0.002197
2.83294 3.00516 7.31380 -0.003880 -0.004886 -0.007310
6.03466 6.10653 10.71859 0.001384 0.001134 0.002651
16.24827 9.78630 0.94418 -0.003227 0.009671 0.001102
2.43058 8.17408 2.62780 0.002012 0.004816 -0.001978
2.26715 8.29941 6.68204 -0.000697 -0.002008 -0.007970
2.95280 11.35592 13.73448 0.009021 0.003999 0.000520
5.85165 9.61307 11.69564 -0.003552 0.002719 -0.007560
0.64956 8.18210 14.59223 -0.007371 0.003205 0.004526
0.86408 12.58954 2.30616 0.003376 -0.004977 -0.008599
5.93457 14.88383 14.26544 -0.002154 0.008867 0.000459
2.74778 14.46419 11.91242 0.003094 0.007544 -0.005669
3.15223 11.88300 16.41044 -0.005837 0.001394 -0.006529
10.77476 6.10271 3.72279 -0.002208 0.001587 -0.001216
11.35407 5.49360 10.81357 0.008393 -0.001927 -0.005728
8.50716 3.90717 15.11758 0.002697 -0.004279 -0.004076
11.22474 11.11826 5.70073 -0.000513 -0.001503 -0.000258
5.89426 8.38209 7.52636 0.000578 0.001568 0.002919
6.86827 5.69748 15.50961 0.001604 -0.007689 0.000113
6.46404 11.45973 9.27540 -0.001251 -0.000977 -0.000047
9.44327 11.94624 15.68708 0.001673 0.002624 0.006582
16.83901 1.09234 5.25075 -0.002927 0.003306 -0.008050
15.22933 1.45108 2.70893 -0.000335 -0.001388 0.002581
14.60821 3.34977 8.06982 0.000737 0.000276 -0.004231
12.37094 1.81694 6.61014 -0.005014 -0.002285 0.006095
11.99836 16.72515 9.33634 -0.000340 -0.007574 -0.002223
15.95716 5.83359 14.56037 0.009686 0.001499 0.002739
13.41297 0.90452 14.64061 0.006358 0.006311 0.001816
13.63130 9.21093 13.10204 0.008692 0.002175 0.000888
11.63683 11.36047 16.51945 -0.004882 0.002853 -0.004544
15.17480 15.18387 5.91407 0.009175 -0.001868 -0.005323
12.41407 13.89181 2.08394 -0.000660 0.003630 -0.005525
16.73857 13.56348 13.19256 -0.003583 0.002872 0.001407
2.38059 1.04343 1.51474 -0.003747 -0.002065 0.004334
1.10252 3.64753 16.09523 -0.009315 -0.005083 -0.000559
3.54787 5.62435 4.42781 0.001661 -0.001625 -0.003519
3.95322 2.61604 8.59398 0.003135 -0.003939 0.007383
5.26384 4.94307 9.66216 0.001269 -0.004338 -0.007705
16.57665 8.53590 2.10709 0.004643 -0.001014 0.000923
3.28656 9.21337 1.51040 0.002524 -0.004824 0.007277
3.23065 8.15390 8.13202 -0.000895 -0.006568 0.009169
4.12355 11.91559 12.53100 0.001641 -0.002088 0.001844
7.20762 9.32532 12.71940 0.010169 0.007109 -0.000820
17.08547 9.60675 15.39687 -0.000514 0.001365 -0.002854
2.50277 12.22617 1.87570 -0.000392 0.004651 -0.003845
4.37301 15.47669 14.75345 -0.005210 -0.008130 -0.003574
3.62212 14.89891 10.46541 -0.002239 0.006345 0.007836
3.73753 13.36575 17.07539 0.000744 -0.002974 0.000886
11.48154 5.51266 5.20194 0.011326 0.000487 0.006051
11.82434 5.74681 12.48644 -0.001863 0.001780 0.001166
8.94018 3.10145 16.65645 -0.001606 -0.008584 0.004160
9.63686 10.85816 6.35347 0.010443 0.006647 -0.000468
5.30983 6.97428 8.34217 -0.004763 0.003944 -0.004730
7.33668 7.30510 15.10472 -0.002630 -0.004475 0.004432
6.05718 12.81757 10.29941 0.003863 -0.005161 0.001865
8.33271 12.70143 14.61348 -0.005699 0.001609 -0.002644
15.14207 0.65315 5.37847 0.003383 -0.003496 0.000099
16.32127 2.77715 2.41006 -0.006172 -0.005128 -0.006615
15.14571 2.46801 9.46607 -0.003315 -0.001954 -0.002528
11.61586 3.12455 7.46407 0.002350 0.000878 -0.003548
12.13830 0.48322 10.80898 0.007266 -0.001007 -0.001925
14.39318 5.97814 13.81151 -0.001077 0.005081 -0.006715
13.25942 16.49163 15.39149 0.005352 0.000856 -0.000181
15.07329 9.02111 12.11970 -0.006242 0.005162 0.004238
10.81423 12.37670 0.56340 0.001511 -0.003582 -0.005939
16.49280 14.55736 4.89500 -0.011286 0.002599 0.005323
13.72650 14.84322 1.48960 -0.001246 -0.003490 -0.005462
0.25169 14.70053 14.28560 0.003521 0.006674 0.002207
6.50752 4.19534 7.21699 0.004740 0.000794 -0.004932
7.39716 3.24023 6.03235 -0.000477 0.002282 0.006013
7.51097 5.00246 6.00183 -0.002529 0.002170 0.007114
3.61747 3.13024 15.11755 -0.002127 -0.000607 0.010191
2.52833 2.02654 14.23221 -0.005053 0.001132 -0.002604
3.57185 1.39926 15.53030 0.002507 0.005659 0.007187
3.38462 7.04452 16.31053 0.002745 -0.004001 0.004168
2.55564 6.44654 14.84084 -0.004348 0.002778 -0.004882
3.60421 5.36268 15.79586 -0.001184 0.004051 0.006282
5.20576 8.91056 16.19690 0.007992 0.002691 0.003375
4.96265 10.66097 16.37905 0.005395 0.000615 0.000545
3.67094 9.63665 15.69874 -0.001221 0.000165 0.001185
0.41007 16.21356 6.39945 0.003309 -0.004432 -0.004378
2.08952 16.65722 6.75225 0.007862 0.002511 0.000425
1.72100 15.29258 5.66801 -0.001943 0.000976 0.007693
6.24569 7.42165 3.57127 -0.001568 0.005072 -0.003215
7.09603 6.73616 4.96563 0.012605 0.002323 0.001143
8.00111 7.40705 3.59728 -0.002954 -0.002102 0.008889
7.01178 9.68302 16.16647 0.002567 0.005452 -0.007664
7.81811 10.50471 14.79736 -0.015134 -0.003533 0.004883
8.67761 10.19375 16.29820 0.001947 0.002019 0.006184
7.24522 14.79315 1.22758 0.004369 0.004651 0.003133
6.73678 16.49906 1.01134 0.001773 0.001609 0.007673
8.46879 16.11579 1.33603 -0.000688 -0.003513 -0.002268
16.20895 15.91422 7.71918 -0.002178 0.005219 0.002762
15.70456 16.69300 9.20791 0.011327 0.003316 -0.003713
14.54591 16.49723 7.87930 -0.002035 0.000935 -0.009143
12.24979 4.40883 2.52711 0.002245 0.001943 -0.003757
13.64405 5.53328 2.41502 0.007693 0.000735 0.008027
12.65822 5.17613 0.97134 -0.006326 -0.005851 -0.007950
17.01653 15.72973 16.83252 -0.005266 0.001463 0.002473
15.34760 15.09881 16.89612 -0.001975 -0.002753 -0.005532
15.74938 16.50866 0.68814 0.004710 -0.002572 -0.005451
14.31205 2.04142 12.60879 -0.003559 0.000418 0.003214
13.48543 3.09364 13.78443 0.005903 0.000478 -0.000142
12.53531 1.91396 12.85934 0.001232 -0.004559 -0.005837
0.95255 7.53872 4.64768 0.008992 -0.003414 0.002249
1.40863 6.08115 3.73251 -0.005788 0.006414 0.009840
16.95902 6.82399 3.53272 -0.005354 -0.003554 -0.008682
14.59389 9.90721 4.17037 -0.006004 0.006403 -0.002720
15.38140 8.36469 4.57302 0.000438 0.006996 0.009030
14.62975 9.33615 5.85277 0.004551 -0.001346 -0.008736
11.38766 14.37679 10.28182 0.000284 -0.002206 0.013129
10.42536 12.91440 10.12527 0.000900 -0.002129 0.000843
10.47191 13.75870 11.66851 0.010583 0.003758 -0.007100
15.70881 13.91845 2.30218 -0.002094 -0.005350 0.006248
16.05625 12.30978 2.97043 0.005675 0.002747 -0.000852
14.60611 12.55191 1.99055 -0.008382 0.004072 0.000738
13.44779 14.41640 12.74595 -0.002070 0.000843 -0.001802
13.06065 16.12736 13.00132 -0.001213 -0.000559 0.000208
11.82970 15.02917 12.38112 -0.002815 -0.000814 -0.004510
3.49211 11.65251 6.31422 -0.001008 0.003702 -0.012609
5.26437 11.59664 6.12644 -0.003778 0.006750 0.009187
4.52278 11.45705 7.74346 0.014380 -0.000027 -0.003169
9.19853 8.06238 9.43883 -0.003832 -0.009258 0.004186
8.11876 9.19615 8.60265 -0.013861 -0.003620 0.001129
7.51856 8.22781 9.97171 0.006164 0.002147 -0.010523
13.36337 16.44543 4.07089 0.007240 -0.005882 -0.005895
14.24590 17.02623 2.64718 -0.010979 -0.001217 0.001890
12.99147 0.90564 3.41436 0.003305 0.000585 -0.008262
13.69615 3.95187 6.23703 -0.000850 0.004545 0.001174
13.69978 4.75777 4.66747 -0.003053 -0.003421 0.005884
12.91458 3.16837 4.83810 -0.000388 0.000093 0.000265
15.83812 6.68765 7.06542 -0.002099 -0.022935 -0.024727
11.03035 6.33180 8.18202 0.000758 0.000422 -0.014013
0.69946 9.22674 8.95181 -0.004681 -0.008517 -0.000116
16.15294 11.86414 11.14490 -0.006053 0.009385 -0.028593
10.15740 9.17464 13.43506 -0.001089 -0.012480 -0.003071
9.17884 6.43520 16.43351 -0.010327 -0.004776 -0.004771
15.03330 6.92254 0.67391 0.015026 -0.017264 -0.015421
10.71368 7.71308 15.46853 0.000190 0.003987 -0.010658
12.08893 7.08735 14.50401 -0.005081 -0.000949 0.017265
10.93376 5.95006 15.23522 -0.003987 -0.004481 -0.010280
-----------------------------------------------------------------------------------
total drift: 0.020775 -0.031420 0.068602
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.1839611750 eV
energy without entropy= -2279.2077371005 energy(sigma->0) = -2279.19188648
d Force = 0.1173299E-02[ 0.431E-03, 0.192E-02] d Energy = 0.1203504E-02-0.302E-04
d Force =-0.3582563E+01[-0.358E+01,-0.358E+01] d Ewald =-0.3582563E+01 0.543E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001204 1 .order -0.001173 -0.001916 -0.000431
(g-gl).g = 0.418E-02 g.g = 0.405E-02 gl.gl = 0.756E-02
g(Force) = 0.405E-02 g(Stress)= 0.000E+00 ortho =-0.140E-03
gamma = 0.55326
trial = 0.48271
opt step = 0.62267 (harmonic = 0.62267) maximal distance =0.00149522
next E = -2279.183993 (d E = -0.00124)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 11 -------------------------------------------
--------------------------------------- Iteration 11( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3666287E-04 (-0.1558262E-02)
number of electron 1204.0000363 magnetization
augmentation part 54.0212801 magnetization
free energy = -0.227918399867E+04 energy without entropy= -0.227920778627E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3330558E-04 (-0.4093340E-04)
number of electron 1204.0000363 magnetization
augmentation part 54.0211062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
0.9115
free energy = -0.227918403197E+04 energy without entropy= -0.227920781197E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.4772519E-05 (-0.9530415E-06)
number of electron 1204.0000363 magnetization
augmentation part 54.0211062 magnetization
free energy = -0.227918402720E+04 energy without entropy= -0.227920780988E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.5084 2 -89.9737 3 -90.3025 4 -88.6665 5 -89.6391
6 -88.9048 7 -90.0187 8 -89.2657 9 -89.2549 10 -88.8401
11 -89.0633 12 -88.8690 13 -89.4136 14 -88.7335 15 -88.5777
16 -89.8785 17 -89.9166 18 -90.1558 19 -91.0141 20 -89.6067
21 -88.6444 22 -89.4844 23 -89.0123 24 -88.1976 25 -90.1251
26 -89.0529 27 -89.2964 28 -90.0646 29 -89.1177 30 -89.1706
31 -87.6881 32 -89.1481 33 -89.3298 34 -89.1639 35 -90.0077
36 -88.8460 37 -88.5535 38 -89.2902 39 -87.9688 40 -90.6565
41 -91.3713 42 -90.9523 43 -90.1142 44 -89.0110 45 -89.8715
46 -89.2102 47 -90.1201 48 -88.5587 49 -90.4983 50 -89.1568
51 -88.8938 52 -89.3223 53 -88.5610 54 -89.3590 55 -89.4613
56 -89.2792 57 -89.2276 58 -88.9715 59 -89.0428 60 -89.4005
61 -89.4748 62 -89.4788 63 -89.7116 64 -89.7731 65 -88.0761
66 -90.4184 67 -90.2092 68 -89.3120 69 -89.8220 70 -54.0496
71 -54.2558 72 -52.8408 73 -53.4114 74 -52.8486 75 -53.3253
76 -53.0903 77 -53.0650 78 -54.7487 79 -52.7251 80 -52.9598
81 -53.3737 82 -53.2356 83 -52.9001 84 -52.8530 85 -53.0863
86 -53.1951 87 -52.2504 88 -52.4790 89 -53.6618 90 -53.0920
91 -52.8082 92 -53.3833 93 -51.8883 94 -53.3861 95 -54.2104
96 -52.8635 97 -53.4276 98 -53.1094 99 -53.3634 100 -53.2691
101 -54.3930 102 -53.1442 103 -53.0861 104 -53.1475 105 -53.3668
106 -53.3422 107 -52.5699 108 -52.8755 109 -52.7190 110 -52.5298
111 -53.1331 112 -52.4145 113 -51.5828 114 -54.5248 115 -52.8368
116 -53.7354 117 -53.1815 118 -52.6526 119 -53.3511 120 -52.8782
121 -52.7878 122 -53.1538 123 -52.6527 124 -53.1172 125 -52.6347
126 -53.6031 127 -53.3891 128 -54.0781 129 -75.3014 130 -75.0357
131 -75.3041 132 -75.4275 133 -75.0698 134 -75.3773 135 -74.9166
136 -75.2368 137 -75.7026 138 -76.5118 139 -75.1761 140 -74.9356
141 -75.5658 142 -75.5604 143 -74.6213 144 -75.6759 145 -75.9637
146 -75.6530 147 -75.9699 148 -77.2743 149 -76.0777 150 -75.5410
151 -75.5230 152 -75.3338 153 -75.1270 154 -75.2119 155 -75.5464
156 -75.5358 157 -75.2781 158 -75.6299 159 -75.5699 160 -75.4319
161 -74.3850 162 -75.1600 163 -71.5388 164 -74.4245 165 -74.9913
166 -74.9896 167 -75.3296 168 -74.8391 169 -75.4003 170 -75.0115
171 -75.2443 172 -74.8886 173 -75.2550 174 -74.9329 175 -75.1462
176 -75.1284 177 -74.6700 178 -73.5248 179 -76.0620 180 -76.0001
181 -76.0994 182 -77.2521 183 -75.6468 184 -75.5280 185 -75.1929
186 -75.3999 187 -75.0930 188 -75.3827 189 -74.1661 190 -75.8343
191 -76.4942 192 -75.7173 193 -74.8906 194 -75.5029 195 -75.0239
196 -75.4002 197 -75.4713 198 -75.4140 199 -75.4983 200 -75.3654
201 -75.2757 202 -75.1253 203 -75.4775 204 -75.4071 205 -75.4252
206 -75.3630 207 -75.1799 208 -75.6240 209 -75.5841 210 -75.3811
211 -75.4212 212 -75.5137 213 -75.3690 214 -75.3214 215 -75.5335
216 -75.1712 217 -36.7781 218 -35.8279 219 -35.1523 220 -36.9792
221 -35.7638 222 -37.0718 223 -35.1555 224 -35.0516 225 -35.4553
226 -34.9197 227 -33.9760 228 -35.2942 229 -37.6362 230 -35.2271
231 -35.4244 232 -35.4061 233 -36.6552 234 -36.6448 235 -35.6056
236 -36.0217 237 -35.4155 238 -37.6560 239 -37.9902 240 -36.9205
241 -37.1747 242 -36.7141 243 -37.0875 244 -37.0184 245 -37.0255
246 -36.5753 247 -36.8051 248 -37.2233 249 -37.0848 250 -36.5688
251 -36.8904 252 -36.9161 253 -37.0838 254 -36.1919 255 -36.1345
256 -36.8674 257 -36.9966 258 -36.4490 259 -37.1373 260 -36.0849
261 -37.3417 262 -38.0760 263 -36.8589 264 -37.2384 265 -36.9809
266 -37.1160 267 -37.1580 268 -37.0112 269 -36.8445 270 -37.2122
271 -37.2962 272 -36.9495 273 -37.7338 274 -37.9421 275 -36.9666
276 -37.1862 277 -36.8265 278 -37.2295 279 -36.9514 280 -37.0504
281 -36.4982 282 -36.6103 283 -37.2419 284 -37.0854 285 -36.7370
286 -36.8107 287 -36.8314 288 -37.1097 289 -36.1655 290 -36.6174
291 -36.8809 292 -36.9941 293 -36.3503 294 -37.0625 295 -36.1192
296 -37.4023 297 -38.2293 298 -36.9047 299 -37.1100 300 -36.9171
301 -37.1223 302 -37.2729 303 -37.0125 304 -37.0010 305 -37.1694
306 -37.4060 307 -37.1644 308 -36.5679 309 -36.5449 310 -36.6576
311 -36.7798 312 -36.7214 313 -36.8010 314 -36.5978 315 -36.6126
316 -36.6588 317 -36.3241 318 -36.1932 319 -36.5085 320 -37.0583
321 -36.9629 322 -37.1432 323 -36.3348 324 -36.4408 325 -36.4064
326 -35.5391 327 -35.5189 328 -35.5095 329 -37.6855 330 -38.0608
331 -38.0242 332 -36.8594 333 -36.7156 334 -36.8312 335 -37.5637
336 -37.4353 337 -37.1845 338 -37.1312 339 -37.1284 340 -37.2951
341 -36.4943 342 -36.5807 343 -36.4543 344 -37.1592 345 -37.2112
346 -37.2454 347 -36.6580 348 -36.6796 349 -36.6325 350 -36.6824
351 -36.5908 352 -36.5369 353 -37.0011 354 -36.9457 355 -36.9142
356 -36.5361 357 -36.6349 358 -36.4899 359 -36.8405 360 -36.8603
361 -36.9995 362 -36.4342 363 -36.5242 364 -36.5060 365 -37.3937
366 -37.5984 367 -37.5253 368 -37.1346 369 -37.2047 370 -37.3198
371 -39.1958 372 -36.7047 373 -37.0059 374 -39.7605 375 -39.5676
376 -38.9445 377 -39.7509 378 -36.3422 379 -36.5044 380 -36.2183
E-fermi : 0.7862 XC(G=0): -7.1997 alpha+bet : -6.6573
Fermi energy: 0.7862270494
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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160 -9.4802 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5199.04794 -8318.23172 -4995.63121 655.91316 -1725.41400 921.55766
Hartree 13006.26020 10469.87155 12475.54078 422.43031 -1728.09678 428.04010
E(xc) -4966.44714 -4968.12176 -4965.19355 1.46048 0.60100 1.45538
Local -22760.27747-17149.89131-22353.95593 -1044.38615 3506.18322 -1274.35042
n-local -578.26320 -581.59459 -542.49665 -12.39432 -3.87045 6.99488
augment 254.62914 256.67113 245.83471 0.63798 -2.27222 -5.31855
Kinetic 19035.57580 19119.21154 18896.70923 -20.29878 -37.32206 -110.91172
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -197.9337217 -162.4482712 -229.5557397 3.3626787 9.8087028 -32.5326619
in kB -62.8696025 -51.5983742 -72.9136904 1.0680862 3.1155340 -10.3333353
external PRESSURE = -62.4605557 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.042875000 0.058309402 0.000000000 -0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
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length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.188E+02 0.151E+02 0.267E+02 -.124E-12 0.853E-12 0.192E-11 0.188E+02 -.151E+02 -.266E+02 -.242E-01 0.675E-02 0.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72526 1.47981 17.07095 -0.014159 0.000491 -0.000605
4.53051 1.47199 6.60366 0.013789 -0.003499 0.006441
16.87668 4.72616 0.72862 -0.000778 -0.000070 0.002270
5.35051 4.12117 5.06911 0.000380 -0.003062 0.006135
1.72169 1.81334 9.00976 -0.011087 -0.004025 -0.002947
4.85660 1.79589 13.46928 -0.000607 0.000910 0.009446
1.66718 4.66765 10.61567 0.004898 -0.006365 0.000036
4.65497 4.61573 12.00410 -0.002127 0.003895 -0.005978
0.34515 7.88786 17.00148 -0.002553 -0.001764 0.000435
4.36378 7.13199 6.16085 -0.008417 -0.001764 -0.004767
1.17136 10.23142 2.23093 0.005429 -0.004931 -0.007877
4.21452 9.48916 3.76959 -0.004598 -0.005442 0.007681
1.49777 6.44324 7.94024 -0.004413 -0.003474 -0.005107
4.99171 6.83493 14.44035 -0.008869 0.004783 0.005763
5.11356 9.97626 13.87177 0.011717 0.002789 0.006380
1.38294 13.25111 0.05453 -0.010013 0.000973 -0.000929
4.51089 13.77536 7.06607 0.024425 -0.002058 -0.003886
1.69350 15.88293 2.20154 0.012155 0.001573 -0.007386
4.14420 15.98147 4.66241 -0.006902 0.000076 0.001430
1.49413 14.59323 7.98245 -0.003329 -0.005480 -0.002803
4.47304 13.02135 14.79975 -0.002283 0.002307 0.001059
1.63826 16.18368 10.72806 -0.000240 -0.001793 -0.006236
4.67651 15.86295 12.38817 -0.014710 -0.002272 0.008052
6.94163 2.10334 15.71403 0.004725 -0.004521 -0.005032
10.00071 1.59663 6.56501 0.015582 0.001546 -0.011100
7.07270 5.23329 2.96135 0.002358 -0.005803 0.005104
9.75984 4.05968 4.30162 -0.005167 0.001236 0.006740
7.28903 1.45435 8.45188 -0.011406 -0.004033 0.006989
9.91613 2.03898 14.64698 0.003581 0.000654 0.005759
7.54830 4.33667 10.01500 0.006984 -0.000674 -0.004461
9.83361 4.37460 12.46194 0.021593 -0.031792 -0.030306
7.22579 7.00036 0.34574 0.000128 0.002147 -0.004667
10.00445 7.34752 5.68415 -0.006131 0.000675 -0.011112
6.99715 9.88759 2.03572 0.022317 -0.004604 -0.000385
9.75066 10.16994 3.91367 -0.011817 0.000179 0.002664
7.66913 6.85505 7.92123 -0.013555 -0.004681 0.005517
7.67044 11.17498 11.33758 0.008337 0.003315 0.008094
10.30026 11.37066 12.89191 -0.004363 -0.004341 -0.001893
7.22806 12.18858 16.62522 0.005916 0.005086 -0.000438
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8.00113 7.40704 3.59726 -0.001559 -0.001123 0.008829
7.01176 9.68306 16.16649 0.000910 0.003865 -0.007164
7.81812 10.50465 14.79732 -0.015993 -0.003159 0.005110
8.67750 10.19384 16.29811 0.002640 0.001413 0.006802
7.24528 14.79317 1.22765 0.004328 0.004478 0.003137
6.73684 16.49911 1.01160 0.003164 0.000099 0.008306
8.46892 16.11577 1.33573 -0.000544 -0.003556 -0.000807
16.20896 15.91430 7.71913 -0.000194 0.002502 0.001657
15.70455 16.69307 9.20786 0.011967 0.003176 -0.003662
14.54594 16.49729 7.87933 -0.001403 0.000680 -0.009518
12.24973 4.40886 2.52717 0.001614 0.001626 -0.003451
13.64407 5.53324 2.41500 0.007049 0.000023 0.007944
12.65832 5.17604 0.97136 -0.007317 -0.005564 -0.008670
17.01648 15.72974 16.83235 -0.005921 0.001678 0.002909
15.34755 15.09879 16.89611 -0.001341 -0.002030 -0.005738
15.74926 16.50862 0.68811 0.005256 -0.002675 -0.005903
14.31205 2.04142 12.60868 -0.003131 0.000220 0.003515
13.48534 3.09366 13.78437 0.006560 0.000271 -0.000225
12.53531 1.91390 12.85940 0.001674 -0.004341 -0.006366
0.95256 7.53867 4.64765 0.010016 -0.002072 0.002617
1.40869 6.08123 3.73244 -0.003173 0.004605 0.008735
16.95909 6.82390 3.53282 -0.005693 -0.003456 -0.009310
14.59400 9.90734 4.17043 -0.005438 0.005334 -0.001477
15.38150 8.36476 4.57308 0.000233 0.007504 0.009464
14.62958 9.33614 5.85284 0.005461 -0.001091 -0.008757
11.38775 14.37677 10.28195 0.000509 -0.001434 0.012912
10.42557 12.91438 10.12544 0.000845 -0.001454 0.001054
10.47193 13.75877 11.66848 0.008533 0.004949 -0.003378
15.70885 13.91839 2.30215 -0.000605 -0.002270 0.005144
16.05627 12.30979 2.97026 0.007497 0.001593 0.000064
14.60611 12.55197 1.99068 -0.008294 0.004202 0.000402
13.44767 14.41643 12.74584 -0.000980 -0.000263 -0.000908
13.06049 16.12731 13.00129 -0.000429 0.001312 0.001866
11.82970 15.02917 12.38119 -0.005335 -0.001283 -0.004548
3.49219 11.65265 6.31423 0.000978 0.004003 -0.012300
5.26445 11.59667 6.12637 -0.001972 0.006340 0.008219
4.52278 11.45707 7.74341 0.015234 0.000014 -0.003389
9.19840 8.06222 9.43866 -0.005684 -0.009014 0.004281
8.11868 9.19613 8.60263 -0.014456 -0.005207 0.001593
7.51844 8.22787 9.97181 0.006024 0.001700 -0.010808
13.36326 16.44532 4.07078 0.007491 -0.004412 -0.008575
14.24594 17.02622 2.64700 -0.012297 -0.001484 0.002289
12.99142 0.90567 3.41429 0.004098 -0.002067 -0.009284
13.69593 3.95194 6.23713 0.000068 0.004584 0.001731
13.69981 4.75775 4.66753 -0.003184 -0.002771 0.005660
12.91461 3.16834 4.83823 -0.000358 0.000416 0.000039
15.83811 6.68785 7.06574 -0.005303 -0.034158 -0.040364
11.03022 6.33181 8.18201 0.001242 0.000883 -0.015314
0.69948 9.22665 8.95167 -0.003918 -0.007690 -0.000113
16.15302 11.86409 11.14499 -0.010223 0.016565 -0.049169
10.15738 9.17483 13.43514 -0.001134 -0.023187 -0.008182
9.17887 6.43505 16.43332 -0.011445 -0.003562 -0.002869
15.03303 6.92263 0.67385 0.025614 -0.024742 -0.019940
10.71369 7.71316 15.46862 0.002113 0.002012 -0.010976
12.08909 7.08734 14.50415 -0.005117 -0.000937 0.017439
10.93377 5.94997 15.23528 -0.002017 -0.001269 -0.009552
-----------------------------------------------------------------------------------
total drift: 0.019648 -0.028945 0.067680
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.1840272014 eV
energy without entropy= -2279.2078098751 energy(sigma->0) = -2279.19195476
d Force = 0.6757320E-04[ 0.103E-04, 0.125E-03] d Energy = 0.6602633E-04 0.155E-05
d Force =-0.1039388E+01[-0.104E+01,-0.104E+01] d Ewald =-0.1039388E+01 0.300E-06
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--------------------------------------- Ionic step 12 -------------------------------------------
--------------------------------------- Iteration 12( 1) ---------------------------------------