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 15:40:16
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 1.48 137 1.69 71 1.95 70 2.00
2 0.263 0.086 0.384- 129 1.65 159 1.68 147 1.69 73 1.94
3 0.984 0.276 0.040- 217 1.48 229 1.63 138 1.65 71 1.89
4 0.311 0.240 0.295- 130 1.68 129 1.68 107 1.85 72 1.88
5 0.099 0.106 0.525- 132 1.65 131 1.65 134 1.67 73 1.94
6 0.281 0.105 0.785- 153 1.64 133 1.64 165 1.65 108 1.85
7 0.096 0.272 0.619- 134 1.65 142 1.65 136 1.66 194 1.69
8 0.270 0.269 0.699- 133 1.65 135 1.65 136 1.71 74 1.89
9 0.018 0.460 0.991- 221 1.49 138 1.76 81 1.90 75 1.91
10 0.253 0.416 0.359- 139 1.69 72 1.89 77 1.94 90 1.95
11 0.068 0.597 0.130- 200 1.69 76 1.94 82 1.94 75 1.95
12 0.245 0.553 0.219- 219 1.48 140 1.65 139 1.68 76 1.93
13 0.086 0.376 0.463- 142 1.64 141 1.66 144 1.68 77 1.89
14 0.289 0.399 0.841- 143 1.68 135 1.69 109 1.87 91 1.98
15 0.296 0.582 0.808- 143 1.73 110 1.91 79 1.95 80 1.98
16 0.081 0.773 0.003- 155 1.74 146 1.77 82 1.94 85 1.95
17 0.262 0.803 0.411- 150 1.70 145 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 1.71
20 0.086 0.851 0.465- 152 1.65 151 1.69 150 1.71 111 1.86
21 0.258 0.759 0.862- 189 1.66 79 1.96 83 1.99 85 2.02
22 0.094 0.944 0.625- 132 1.66 152 1.67 213 1.67 84 1.88
23 0.271 0.925 0.722- 153 1.66 154 1.68 84 1.89 83 1.95
24 0.403 0.123 0.915- 223 1.50 224 1.50 165 1.65 88 1.86
25 0.582 0.093 0.381- 158 1.66 156 1.69 180 1.71 97 1.95
26 0.412 0.305 0.172- 166 1.67 130 1.68 157 1.69 112 1.84
27 0.568 0.237 0.249- 225 1.50 157 1.66 156 1.70 86 1.91
28 0.424 0.085 0.492- 162 1.63 160 1.65 158 1.68 159 1.68
29 0.576 0.119 0.853- 161 1.65 187 1.67 196 1.73 88 1.86
30 0.439 0.253 0.583- 164 1.65 162 1.68 172 1.69 74 1.93
31 0.572 0.255 0.725- 163 1.57 161 1.75 164 1.76 87 1.96
32 0.421 0.408 0.019- 177 1.66 168 1.67 166 1.70 91 1.99
33 0.582 0.428 0.330- 202 1.66 171 1.66 167 1.67 86 1.91
34 0.408 0.577 0.118- 178 1.61 140 1.67 168 1.69 170 1.71
35 0.568 0.593 0.227- 170 1.66 167 1.68 169 1.69 89 2.16
36 0.446 0.400 0.461- 171 1.67 172 1.67 125 1.85 90 1.95
37 0.445 0.651 0.660- 226 1.48 176 1.67 80 1.95 92 1.96
38 0.599 0.663 0.750- 174 1.64 173 1.64 176 1.66 175 1.67
39 0.419 0.711 0.968- 227 1.52 189 1.76 113 1.92 178 1.93 93 2.07
40 0.597 0.772 0.384- 179 1.71 183 1.74 209 1.77 89 2.06
41 0.415 0.931 0.194- 148 1.58 182 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 1.65 184 1.74 183 1.74 92 1.95
44 0.597 0.804 0.862- 185 1.66 216 1.69 174 1.69 93 1.85
45 0.429 0.941 0.618- 154 1.65 160 1.65 188 1.65 186 1.66
46 0.559 0.962 0.759- 228 1.48 187 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 1.88
48 0.931 0.077 0.439- 131 1.68 115 1.87 96 1.87 94 1.92
49 0.821 0.190 0.087- 191 1.62 116 1.84 95 1.89
50 0.897 0.174 0.271- 192 1.66 127 1.87 94 1.88 95 1.97
51 0.753 0.105 0.523- 193 1.67 96 1.92 98 1.93 97 2.00
52 0.901 0.009 0.908- 212 1.69 137 1.70 117 1.86 100 1.90
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 1.71 99 1.99
55 0.774 0.468 0.989- 198 1.64 207 1.64 197 1.65 206 1.65
56 0.991 0.322 0.325- 192 1.65 201 1.66 141 1.66 119 1.86
57 0.708 0.615 0.090- 232 1.49 198 1.67 169 1.70 103 1.91
58 0.979 0.601 0.301- 231 1.49 199 1.66 200 1.66 120 1.87
59 0.892 0.476 0.839- 206 1.69 102 1.91 81 1.92 99 1.97
60 0.721 0.708 0.647- 175 1.66 210 1.67 205 1.69 121 1.89
61 0.871 0.657 0.754- 203 1.67 204 1.67 205 1.68 102 1.89
62 0.737 0.791 0.981- 216 1.66 215 1.73 103 1.93 105 1.93
63 0.935 0.762 0.396- 199 1.65 151 1.68 208 1.69 104 1.85
64 0.697 0.948 0.118- 190 1.69 181 1.74 126 1.87 105 1.91
65 0.837 0.782 0.251- 237 1.49 235 1.50 122 1.88 104 1.89
66 0.768 0.773 0.495- 210 1.66 208 1.68 211 1.68 209 1.75
67 0.913 0.774 0.891- 203 1.67 215 1.72 155 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 1.68 214 1.69 212 1.69 106 1.92
70 0.080 0.033 0.091- 238 1.11 273 1.12 18 1.97 1 2.00
71 0.053 0.199 0.001- 274 1.11 239 1.11 3 1.89 1 1.95
72 0.235 0.317 0.314- 275 1.10 240 1.11 4 1.88 10 1.89
73 0.188 0.125 0.459- 241 1.11 276 1.11 5 1.94 2 1.94
74 0.339 0.293 0.617- 242 1.11 277 1.11 8 1.89 30 1.93
75 0.994 0.532 0.073- 278 1.11 243 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 1.94
77 0.165 0.441 0.424- 280 1.11 245 1.11 13 1.89 10 1.94
78 1.000 0.489 0.535- 220 1.10 222 1.10 373 1.11 144 1.43
79 0.233 0.674 0.791- 281 1.10 246 1.11 15 1.95 21 1.96
80 0.376 0.590 0.726- 282 1.11 247 1.12 37 1.95 15 1.98
81 0.989 0.496 0.891- 283 1.11 248 1.11 9 1.90 59 1.92
82 0.085 0.702 0.091- 249 1.11 284 1.12 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 1.11 251 1.11 22 1.88 23 1.89
85 0.178 0.757 0.948- 252 1.11 287 1.11 16 1.95 21 2.02
86 0.612 0.336 0.275- 253 1.11 288 1.11 27 1.91 33 1.91
87 0.672 0.289 0.684- 289 1.11 254 1.11 53 1.88 31 1.96
88 0.499 0.170 0.910- 290 1.10 255 1.11 24 1.86 29 1.86
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- 257 1.11 292 1.11 10 1.95 36 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- 259 1.11 294 1.11 43 1.95 37 1.96
93 0.515 0.751 0.907- 260 1.11 295 1.11 44 1.85 39 2.07
94 0.924 0.084 0.328- 296 1.11 261 1.11 50 1.88 48 1.92
95 0.892 0.148 0.160- 262 1.10 297 1.11 49 1.89 50 1.97
96 0.856 0.135 0.491- 263 1.10 298 1.11 48 1.87 51 1.92
97 0.680 0.118 0.433- 299 1.11 264 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- 266 1.11 301 1.12 59 1.97 54 1.99
100 0.792 0.022 0.907- 267 1.10 302 1.11 47 1.88 52 1.90
101 0.686 0.408 0.449- 233 1.10 372 1.11 234 1.11 202 1.43
102 0.857 0.548 0.762- 303 1.11 268 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 1.91 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 1.10 308 1.10 309 1.10 4 1.85
108 0.203 0.123 0.857- 313 1.10 311 1.10 312 1.10 6 1.85
109 0.201 0.373 0.899- 314 1.10 316 1.10 315 1.10 14 1.87
110 0.276 0.571 0.917- 318 1.09 317 1.10 319 1.11 15 1.91
111 0.081 0.922 0.384- 320 1.10 321 1.10 322 1.10 20 1.86
112 0.414 0.398 0.225- 324 1.09 323 1.10 325 1.10 26 1.84
113 0.447 0.611 0.925- 326 1.09 327 1.10 328 1.11 39 1.92
114 0.433 0.924 0.090- 330 1.10 331 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 1.87
116 0.763 0.277 0.108- 336 1.10 337 1.10 335 1.11 49 1.84
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- 342 1.10 343 1.10 341 1.10 53 1.87
119 0.033 0.384 0.247- 344 1.10 346 1.10 345 1.10 56 1.86
120 0.886 0.548 0.285- 348 1.10 347 1.10 349 1.10 58 1.87
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 1.88
123 0.750 0.890 0.717- 358 1.09 356 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- 363 1.10 364 1.10 362 1.10 36 1.85
126 0.773 0.993 0.182- 365 1.10 367 1.10 366 1.10 64 1.87
127 0.802 0.220 0.299- 368 1.10 369 1.10 370 1.10 50 1.87
128 0.666 0.403 0.896- 380 1.10 378 1.10 379 1.11 207 1.44
129 0.273 0.153 0.316- 2 1.65 4 1.68
130 0.337 0.249 0.201- 4 1.68 26 1.68
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 1.67
135 0.291 0.327 0.773- 8 1.65 14 1.69
136 0.175 0.280 0.674- 7 1.66 8 1.71
137 0.952 0.082 0.951- 1 1.69 52 1.70
138 0.981 0.365 0.006- 3 1.65 9 1.76
139 0.253 0.482 0.286- 12 1.68 10 1.69
140 0.329 0.565 0.174- 12 1.65 34 1.67
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 1.68
145 0.250 0.855 0.328- 19 1.65 17 1.70
146 0.097 0.860 0.056- 18 1.68 16 1.77
147 0.239 0.008 0.329- 19 1.64 2 1.69
148 0.328 0.936 0.224- 41 1.58 19 1.71
149 0.176 0.928 0.197- 19 1.69 18 1.79
150 0.181 0.822 0.464- 17 1.70 20 1.71
151 0.014 0.786 0.449- 63 1.68 20 1.69
152 0.066 0.885 0.552- 20 1.65 22 1.67
153 0.267 0.019 0.745- 6 1.64 23 1.66
154 0.346 0.917 0.660- 45 1.65 23 1.68
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 1.69
158 0.504 0.079 0.437- 25 1.66 28 1.68
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 1.65 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 1.65 24 1.65
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 1.69 57 1.70
170 0.483 0.589 0.180- 35 1.66 34 1.71
171 0.506 0.407 0.384- 33 1.66 36 1.67
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 1.67
176 0.514 0.692 0.715- 38 1.66 37 1.67
177 0.516 0.404 0.003- 376 0.97 32 1.66
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 1.74
182 0.485 0.929 0.254- 41 1.59 42 1.71
183 0.515 0.780 0.442- 40 1.74 43 1.74
184 0.352 0.818 0.452- 17 1.71 43 1.74
185 0.571 0.880 0.807- 46 1.65 44 1.66
186 0.457 0.870 0.559- 43 1.65 45 1.66
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 1.67 53 1.67
194 0.012 0.298 0.664- 7 1.69 54 1.71
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 0.98 56 1.66
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 1.67
205 0.797 0.702 0.708- 61 1.68 60 1.69
206 0.824 0.487 0.910- 55 1.65 59 1.69
207 0.712 0.398 0.965- 128 1.44 55 1.64
208 0.851 0.755 0.447- 66 1.68 63 1.69
209 0.685 0.778 0.437- 66 1.75 40 1.77
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 1.67 69 1.68
214 0.884 0.933 0.665- 69 1.69 68 1.71
215 0.829 0.788 0.942- 67 1.72 62 1.73
216 0.675 0.827 0.916- 62 1.66 44 1.69
217 0.987 0.280 0.126- 3 1.48
218 0.096 0.057 0.937- 1 1.48
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 1.49
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 1.50
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 1.48
229 0.897 0.241 0.027- 3 1.63
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 1.11
235 0.768 0.834 0.240- 65 1.50
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 1.11
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 1.11
247 0.339 0.560 0.681- 80 1.12
248 0.036 0.477 0.851- 81 1.11
249 0.050 0.734 0.134- 82 1.11
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 1.11
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 1.12
274 0.062 0.213 0.938- 71 1.11
275 0.206 0.328 0.258- 72 1.10
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 1.11
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 1.12
285 0.253 0.903 0.860- 83 1.11
286 0.209 0.869 0.610- 84 1.11
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 1.11
296 0.882 0.038 0.311- 94 1.11
297 0.951 0.162 0.138- 95 1.11
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 1.12
302 0.771 0.962 0.895- 100 1.11
303 0.877 0.526 0.705- 102 1.11
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 1.10
309 0.430 0.189 0.351- 107 1.10
310 0.437 0.292 0.349- 107 1.10
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 1.10
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 1.10
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 1.10
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 1.11
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 1.11
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 1.09
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 0.98
372 0.642 0.369 0.475- 101 1.11
373 0.039 0.538 0.522- 78 1.11
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 1.11
380 0.635 0.347 0.887- 128 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 17.1500000000
C/A-ratio = 1.0050000000
Lattice vectors:
A1 = ( 0.0000000000, 17.1500000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 17.1500000000)
A3 = ( 17.2357500000, 0.0000000000, 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
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 5069.4219
direct lattice vectors reciprocal lattice vectors
17.235750000 0.000000000 0.000000000 0.058018943 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.235750000 17.150000000 17.150000000 0.058018943 0.058309038 0.058309038
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)
0.058018943 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058309038 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058309038 0.000000000 0.000000000 1.000000000
Length of vectors
0.058018943 0.058309038 0.058309038
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= 4108
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 8.10, 8.14, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.20, 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. 28.11 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= -0.679E-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. = 13.34 90.03
Fermi-wavevector in a.u.,A,eV,Ry = 1.013828 1.915857 13.984704 1.027847
Thomas-Fermi vector in A = 2.147019
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 : 5069.42
direct lattice vectors reciprocal lattice vectors
17.235750000 0.000000000 0.000000000 0.058018943 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.235750000 17.150000000 17.150000000 0.058018943 0.058309038 0.058309038
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
0.20300712 0.12338978 0.85656400
0.20072960 0.37291880 0.89929762
0.27554515 0.57149270 0.91687102
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position of ions in cartesian coordinates (Angst):
0.68600819 1.48196100 17.06883814
4.53448297 1.47388764 6.59068446
16.96034822 4.72590734 0.68458444
5.36214007 4.12213370 5.05314546
1.70984259 1.81388244 9.00663600
4.84457894 1.79517213 13.45626216
1.64698450 4.66884397 10.61287911
4.65027877 4.61593073 11.99201608
0.30567206 7.88803000 17.00245649
4.36701750 7.13243633 6.15014161
1.17065197 10.23150341 2.23031102
4.22955670 9.48910323 3.75795533
1.48604120 6.44627769 7.93822016
4.97836834 6.83545698 14.42783041
5.10352023 9.97621657 13.85892992
1.39103533 13.25095453 0.05163333
4.51472081 13.77484862 7.05442063
1.69523822 15.88371706 2.19534234
4.15519427 15.98144308 4.65118427
1.48340637 14.59301217 7.97821790
4.45529970 13.02180858 14.78879315
1.61894659 16.18397034 10.72464514
4.67120401 15.86222794 12.37548733
6.93849470 2.10415957 15.69937051
10.03324876 1.59601759 6.54006486
7.09694278 5.23310006 2.94264999
9.79736201 4.05870048 4.27651079
7.30713430 1.45433972 8.43246446
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7.55940191 4.33727959 9.99512290
9.85334304 4.37585354 12.43894251
7.26316849 7.00120350 0.32775468
10.03835330 7.34624469 5.65868846
7.02501162 9.88774195 2.01692438
9.79256582 10.17000316 3.88861793
7.68957233 6.85579053 7.90046272
7.67794354 11.17305573 11.32063765
10.32159011 11.37034899 12.86666453
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12.40056955 1.15355788 16.71888038
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15.46323064 2.99032253 4.65381011
12.98012319 1.79930168 8.96475004
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1.37726138 0.57065665 1.55496134
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3.24310492 2.14684849 7.87280337
5.85032700 5.02196333 10.58417549
17.13467043 9.11863716 1.25464032
2.79782656 9.21207431 2.49446441
2.84477657 7.56916708 7.26882067
17.22855425 8.39278211 9.18371507
4.01138968 11.55738380 13.55808170
6.48069491 10.12146678 12.44489081
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1.46137926 12.03099837 1.55669915
4.85007283 14.80695722 14.00120238
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3.06690729 12.98256029 16.24988928
10.54580533 5.76083266 4.71802057
11.58421169 4.95881445 11.73175745
8.60815852 2.92251143 15.60089898
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6.54311246 6.75216046 15.63677970
6.93495810 12.26208913 9.86667660
8.86986753 12.88154353 15.55229880
15.93252151 1.43936743 5.61664935
15.37486140 2.54543490 2.73674418
14.75075093 2.32135111 8.42708194
11.71863296 2.01765840 7.42414273
12.77664723 0.12857355 9.91414026
15.48383753 6.33482378 13.67856183
13.65051458 0.37023969 15.54908317
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11.85496240 11.93582102 0.26243290
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12.71340720 14.64804412 1.28364491
16.48992083 14.38485834 13.83233662
6.84632705 4.16516305 6.15157603
3.49897997 2.11613473 14.69007260
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1.39807459 15.81564614 6.58221339
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3.00825610 4.81009634 11.55265795
16.41335963 1.39839642 16.31813068
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4.35233505 8.27322123 4.90467671
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1.88552418 5.69281285 9.33607961
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17.11363902 13.16093367 16.34660722
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6.91527642 5.68377840 1.34737809
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8.71315250 6.97970597 6.58448045
7.91984591 5.44230228 8.76615819
10.19103826 10.04815636 13.83041016
10.92608698 12.62380338 13.73026290
11.40049738 10.95517355 11.66225382
8.86406459 11.87207584 12.26111621
8.90129933 6.92856862 0.05698533
6.91561838 11.19828407 1.08593063
10.33459793 14.61366763 5.57129481
10.25359335 0.20538754 5.57515819
10.75246473 16.02900414 3.18724912
8.35911641 15.92992310 4.36467397
8.88449413 13.37182670 7.58777963
6.05929220 14.02378412 7.74452514
9.84696650 15.09514445 13.84203203
7.87507777 14.92484890 9.58581140
9.40432642 0.52809515 14.15169843
8.46442460 16.36963950 11.84504109
5.83700256 12.65257748 15.63454265
11.70971949 0.18954849 0.75940920
13.30420148 2.28672938 0.49043066
16.70110600 4.08112805 4.87245803
12.70633227 3.04296172 10.03848119
0.21391944 5.11260348 11.39245945
14.60210810 4.73298171 11.34536864
11.24033366 1.80478076 15.73107348
14.35885030 7.45125191 0.97791804
12.52926458 9.25592188 0.54487471
16.52824573 11.67453271 6.02715724
0.42783147 10.55264745 3.71605291
15.69331274 6.13475771 6.23309015
11.28901690 7.79611028 6.64821105
15.36925271 11.88555402 14.44114772
16.36600303 11.55279292 12.01262369
13.74011652 12.04501044 12.14529300
14.20673809 8.35707083 15.60299968
12.27577238 6.83211393 16.55211636
14.66650310 12.94026788 7.66220686
11.80743672 13.33795494 7.50076687
13.04104105 11.98816264 9.54933009
13.60036889 14.60589937 9.42807599
15.97162666 17.08577719 13.95920271
0.49404847 16.24103216 11.96050347
15.24309719 16.00712726 11.40263249
14.28812944 13.51666325 16.15436875
11.62893639 14.18697906 15.70861487
17.01376009 4.80600350 2.16383162
1.64915465 0.97153772 16.06718622
3.95522751 10.74345389 4.49000840
0.21650929 8.00862571 10.19231394
1.76933850 7.63810922 17.04682731
16.19172219 8.77225055 9.16797000
7.03109325 0.80891113 16.45137348
5.96583910 2.96670904 16.45396210
10.77891247 3.42486992 3.33889028
8.40890480 10.11221796 10.58582515
7.09037682 13.36336764 0.41554793
10.85461412 16.87004289 12.27449767
15.46298641 4.13048523 0.46699107
16.20769818 3.80439342 13.11015286
0.61057886 9.54543995 6.01809861
13.41996247 10.76337190 2.36513849
12.22318403 7.65944502 8.47652710
12.66726503 6.37176848 7.31889610
13.23897227 14.29868508 4.11968794
0.55814357 15.53730987 3.09840578
13.88447903 12.16547358 4.91192464
0.92176774 1.01867004 2.46138532
1.88503813 3.64476156 0.50385740
3.28562534 4.96697185 6.01775613
2.82595530 3.00621047 7.30670931
6.03811670 6.10593457 10.70426339
16.32430510 9.78521050 0.89917519
2.43659350 8.17350632 2.61995799
2.25916145 8.30015787 6.67517256
2.93189915 11.35491021 13.72257319
5.84728248 9.61170035 11.67973807
0.61394896 8.18259222 14.59309570
0.86583032 12.59180406 2.30262160
5.93129090 14.88038666 14.25656468
2.73472113 14.46150683 11.90494553
3.12796149 11.88420192 16.40355208
10.81645038 6.10297156 3.69749644
11.37852525 5.49383014 10.78647518
8.50856639 3.90809192 15.09663702
11.26679002 11.11976022 5.67869617
5.90528250 8.38297025 7.51282641
6.86405160 5.69803005 15.49285467
6.47013647 11.45961216 9.25631205
9.45202291 11.94584931 15.66478273
16.90744033 1.09241573 5.21459264
15.29864319 1.45145869 2.66934159
14.65916153 3.34766422 8.03394734
12.41318594 1.81875458 6.57981565
12.03155438 16.72665825 9.30280896
16.00268704 5.83312043 14.52415681
13.43668063 0.90468325 14.60730996
13.66567877 9.21224341 13.06207729
11.65082683 11.36060521 16.48943671
15.23678787 15.18393789 5.87470214
12.47403900 13.89135080 2.05228476
16.78691659 13.56321504 13.15194792
2.38925810 1.04231835 1.51399531
1.06524295 3.64910686 16.09289921
3.54913514 5.62525522 4.41618777
3.95580456 2.61639388 8.58516189
5.26036486 4.94387801 9.64805612
16.65563999 8.53533565 2.06349212
3.29334644 9.21366566 1.50202856
3.23056281 8.15538478 8.12382689
4.10759688 11.91658901 12.51990748
7.21058429 9.32451880 12.70515492
17.13350477 9.60787127 15.35431199
2.51226896 12.22466080 1.87513126
4.36284713 15.47817684 14.74065241
3.60867466 14.89645004 10.45630441
3.71662561 13.36767074 17.06722501
11.52822894 5.51460325 5.17711012
11.85590106 5.74699244 12.45754614
8.94854235 3.10313403 16.63479514
9.67087953 10.85593508 6.32610695
5.32203920 6.97400754 8.32883902
7.33396985 7.30555511 15.08644014
6.06443052 12.81858708 10.27977877
8.33342015 12.70109723 14.59210408
15.20203940 0.65312328 5.33674986
16.39688553 2.77769786 2.37460529
15.20331570 2.46776083 9.42982769
11.65541033 3.12541017 7.43500897
12.17382757 0.48362108 10.77653864
14.43074889 5.97564087 13.77173520
13.28535178 16.49042986 15.35779876
15.11520052 9.01822717 12.08297196
10.86903441 12.37864053 0.53212128
16.56115774 14.55635028 4.85895429
13.79243358 14.84577196 1.46219699
0.21875321 14.69800070 14.29026906
6.52557663 4.19515274 7.19902960
7.41964187 3.23973155 6.01577307
7.53390851 5.00183197 5.98503907
3.60000077 3.12879078 15.10669772
2.50313125 2.02658394 14.22294759
3.55409335 1.39965249 15.51951880
3.36410850 7.04379158 16.30061932
2.52898850 6.44583607 14.83169216
3.58429745 5.36294820 15.78674667
5.19093288 8.90995373 16.18610037
4.94744413 10.65971250 16.36718053
3.64871727 9.63653698 15.68600174
0.39403079 16.21423906 6.39522128
2.08279664 16.65688228 6.74922609
1.71165769 15.29311616 5.66495627
6.26658864 7.42140233 3.55206015
7.12142668 6.73581839 4.94683467
8.03015609 7.40643227 3.57969806
7.00787360 9.68360721 16.14671745
7.81727734 10.50532648 14.77955067
8.68280414 10.19201673 16.27995941
7.27744710 14.79305475 1.20824014
6.76599156 16.49894278 0.98893606
8.50464560 16.11554270 1.32136428
16.26918569 15.91422417 7.68118539
15.76251496 16.69177464 9.16979407
14.59725123 16.49601768 7.84057818
12.30703320 4.40863182 2.49384513
13.70745478 5.53452658 2.38315663
12.71566008 5.17719261 0.93825678
17.06003928 15.72970371 16.79478697
15.38286103 15.09900818 16.85699053
15.83029214 16.50918322 0.64851061
14.35127312 2.04154852 12.57653507
13.52164167 3.09338289 13.75235142
12.56607394 1.91482528 12.82546012
0.94657291 7.53859720 4.64608952
1.40250538 6.08137113 3.73300328
17.03255654 6.82537209 3.48644357
14.65223483 9.90580810 4.13124892
15.44442540 8.36344034 4.53459789
14.69281451 9.33584106 5.81326707
11.41617002 14.37584035 10.25332387
10.44729422 12.91456380 10.09552363
10.49825827 13.75705498 11.63906445
15.77959628 13.91770983 2.26533338
16.12901061 12.31051370 2.93416160
14.67250390 12.55118154 1.95098812
13.48520513 14.41640954 12.71475549
13.09691177 16.12766209 12.96875351
11.85948317 15.02948516 12.34910463
3.49063218 11.64963519 6.30283749
5.27171167 11.59706633 6.11727363
4.52827259 11.45666922 7.73308661
9.22459270 8.06444176 9.42126692
8.13743123 9.19704731 8.58277667
7.53510312 8.22694058 9.94895098
13.42406802 16.44615748 4.04069950
14.30858741 17.02643888 2.61640246
13.04935730 0.90662823 3.38267320
13.75418417 3.95098956 6.20041512
13.75536103 4.75778799 4.63272247
12.96590404 3.16891234 4.80234437
15.90129308 6.68520617 7.02226267
11.06797133 6.33106056 8.15277626
0.67913181 9.22777839 8.95389375
16.20449888 11.86397984 11.10666997
10.17470998 9.17273461 13.40962427
9.18098143 6.43790420 16.41437699
15.10979607 6.92202006 0.63794621
10.72723366 7.71293999 15.43743015
12.10811334 7.08746885 14.47364783
10.94817925 5.94961832 15.20405553
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 46049
maximum and minimum number of plane-waves per node : 46049 46049
maximum number of plane-waves: 46049
maximum index in each direction:
IXMAX= 28 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 120 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 625642. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 291785. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 583. kBytes
wavefun : 150685. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 57 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 172425 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 978 (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 : 1680
total energy-change (2. order) : 0.8357616E+04 (-0.5461741E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -32392.32976460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.01661169
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.03012783
eigenvalues EBANDS = -1630.60206495
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8357.61582663 eV
energy without entropy = 8357.58569881 energy(sigma->0) = 8357.60578403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) :-0.9870252E+04 (-0.9529718E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -32392.32976460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.01661169
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.03269323
eigenvalues EBANDS = -11500.85707422
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1512.63661723 eV
energy without entropy = -1512.66931046 energy(sigma->0) = -1512.64751497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1027527E+04 (-0.1021092E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -32392.32976460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.01661169
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01163707
eigenvalues EBANDS = -12528.36343629
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2540.16403546 eV
energy without entropy = -2540.17567253 energy(sigma->0) = -2540.16791449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2867335E+02 (-0.2856023E+02)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -32392.32976460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.01661169
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01165474
eigenvalues EBANDS = -12557.03680440
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2568.83738591 eV
energy without entropy = -2568.84904064 energy(sigma->0) = -2568.84127082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9153725E+00 (-0.9140785E+00)
number of electron 1204.0000344 magnetization
augmentation part 70.4346051 magnetization
Broyden mixing:
rms(total) = 0.10770E+02 rms(broyden)= 0.10765E+02
rms(prec ) = 0.11884E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -32392.32976460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.01661169
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01165435
eigenvalues EBANDS = -12557.95217654
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2569.75275844 eV
energy without entropy = -2569.76441279 energy(sigma->0) = -2569.75664322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2734757E+03 (-0.9726931E+02)
number of electron 1204.0000301 magnetization
augmentation part 55.0210306 magnetization
Broyden mixing:
rms(total) = 0.50644E+01 rms(broyden)= 0.50619E+01
rms(prec ) = 0.52731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
1.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -34844.22420890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3133.77596367
PAW double counting = 73682.22035017 -72696.39150758
entropy T*S EENTRO = 0.02477612
eigenvalues EBANDS = -9959.58081985
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2296.27705773 eV
energy without entropy = -2296.30183385 energy(sigma->0) = -2296.28531644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1285631E+02 (-0.5383562E+01)
number of electron 1204.0000301 magnetization
augmentation part 53.7749541 magnetization
Broyden mixing:
rms(total) = 0.23485E+01 rms(broyden)= 0.23482E+01
rms(prec ) = 0.24814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
1.2520 1.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35311.05201966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.50719548
PAW double counting = 103954.56229276 -102968.55922322
entropy T*S EENTRO = 0.02369407
eigenvalues EBANDS = -9514.80108051
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2283.42075243 eV
energy without entropy = -2283.44444650 energy(sigma->0) = -2283.42865045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3932885E+01 (-0.9227650E+00)
number of electron 1204.0000303 magnetization
augmentation part 54.2506541 magnetization
Broyden mixing:
rms(total) = 0.94822E+00 rms(broyden)= 0.94813E+00
rms(prec ) = 0.10265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2515 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35568.12781213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3188.34677647
PAW double counting = 118866.08763711 -117880.15114989
entropy T*S EENTRO = 0.03631852
eigenvalues EBANDS = -9273.57802603
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.48786731 eV
energy without entropy = -2279.52418582 energy(sigma->0) = -2279.49997348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9186413E+00 (-0.2072164E+00)
number of electron 1204.0000301 magnetization
augmentation part 53.8932331 magnetization
Broyden mixing:
rms(total) = 0.20868E+00 rms(broyden)= 0.20856E+00
rms(prec ) = 0.25153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
2.3064 1.3565 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35838.42042583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.42855982
PAW double counting = 128698.27131738 -127713.61668923
entropy T*S EENTRO = 0.03642994
eigenvalues EBANDS = -9020.16680673
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.56922599 eV
energy without entropy = -2278.60565594 energy(sigma->0) = -2278.58136931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3297237E-01 (-0.3685424E-01)
number of electron 1204.0000301 magnetization
augmentation part 53.9420521 magnetization
Broyden mixing:
rms(total) = 0.14386E+00 rms(broyden)= 0.14382E+00
rms(prec ) = 0.17544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
2.2518 1.6124 1.0044 1.0044 0.9208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35871.91442490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3209.00614834
PAW double counting = 128828.45803619 -127843.52342908
entropy T*S EENTRO = 0.03493323
eigenvalues EBANDS = -8988.56185079
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.60219836 eV
energy without entropy = -2278.63713159 energy(sigma->0) = -2278.61384277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4284074E-02 (-0.1376147E-01)
number of electron 1204.0000301 magnetization
augmentation part 53.9585086 magnetization
Broyden mixing:
rms(total) = 0.74471E-01 rms(broyden)= 0.74435E-01
rms(prec ) = 0.10099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
2.2309 2.2309 1.0516 1.0516 0.9028 0.9028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35896.50805361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3209.93815962
PAW double counting = 128392.04565606 -127406.97357013
entropy T*S EENTRO = 0.02867764
eigenvalues EBANDS = -8965.03574068
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.60648244 eV
energy without entropy = -2278.63516008 energy(sigma->0) = -2278.61604165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1183082E-01 (-0.2857768E-02)
number of electron 1204.0000301 magnetization
augmentation part 53.9536708 magnetization
Broyden mixing:
rms(total) = 0.34669E-01 rms(broyden)= 0.34656E-01
rms(prec ) = 0.55820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
2.5099 2.5099 1.0908 1.0908 0.9256 0.9646 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35920.39466524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3210.93676565
PAW double counting = 128206.65757578 -127221.49207738
entropy T*S EENTRO = 0.02874206
eigenvalues EBANDS = -8942.22938114
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.59465161 eV
energy without entropy = -2278.62339368 energy(sigma->0) = -2278.60423230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1081718E-01 (-0.2526019E-02)
number of electron 1204.0000301 magnetization
augmentation part 53.9432210 magnetization
Broyden mixing:
rms(total) = 0.20116E-01 rms(broyden)= 0.20097E-01
rms(prec ) = 0.32024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
2.7922 2.4527 1.0454 1.0454 1.1409 1.1409 0.8993 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35935.34343284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.48221380
PAW double counting = 128096.18549345 -127110.96096665
entropy T*S EENTRO = 0.02790815
eigenvalues EBANDS = -8927.87343898
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.58383443 eV
energy without entropy = -2278.61174258 energy(sigma->0) = -2278.59313714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3243090E-02 (-0.1776359E-02)
number of electron 1204.0000301 magnetization
augmentation part 53.9443607 magnetization
Broyden mixing:
rms(total) = 0.16341E-01 rms(broyden)= 0.16326E-01
rms(prec ) = 0.22638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
2.8246 2.4002 1.4499 1.0291 1.0291 1.1607 1.0033 1.0033 0.8310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35940.10499583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.56881941
PAW double counting = 128068.28677526 -127083.02086784
entropy T*S EENTRO = 0.02633797
eigenvalues EBANDS = -8923.23504896
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.58059134 eV
energy without entropy = -2278.60692931 energy(sigma->0) = -2278.58937066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1741242E-02 (-0.3147069E-03)
number of electron 1204.0000301 magnetization
augmentation part 53.9410804 magnetization
Broyden mixing:
rms(total) = 0.97402E-02 rms(broyden)= 0.97360E-02
rms(prec ) = 0.14722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
3.3958 2.6045 2.3157 1.0585 1.0585 1.2040 1.0131 1.0131 0.8373 0.8373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35942.67157963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.62456262
PAW double counting = 128115.42564463 -127130.15237507
entropy T*S EENTRO = 0.02583090
eigenvalues EBANDS = -8920.72932220
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.57885010 eV
energy without entropy = -2278.60468100 energy(sigma->0) = -2278.58746040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1619179E-02 (-0.1212529E-03)
number of electron 1204.0000301 magnetization
augmentation part 53.9404452 magnetization
Broyden mixing:
rms(total) = 0.49431E-02 rms(broyden)= 0.49375E-02
rms(prec ) = 0.76584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
3.8800 2.5682 2.3494 1.0292 1.0292 1.1092 1.1092 1.0137 1.0137 0.8834
0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35944.97952270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.62203514
PAW double counting = 128142.94263918 -127157.65344141
entropy T*S EENTRO = 0.02465072
eigenvalues EBANDS = -8918.43198050
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.57723092 eV
energy without entropy = -2278.60188164 energy(sigma->0) = -2278.58544782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1567711E-03 (-0.1780515E-03)
number of electron 1204.0000301 magnetization
augmentation part 53.9401049 magnetization
Broyden mixing:
rms(total) = 0.43258E-02 rms(broyden)= 0.43217E-02
rms(prec ) = 0.56650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4560
4.0786 2.5578 2.3607 1.0073 1.0073 1.1261 1.1261 1.0525 1.0525 0.8693
0.8693 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35945.59737830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.62202728
PAW double counting = 128143.65774706 -127158.36988047
entropy T*S EENTRO = 0.02426594
eigenvalues EBANDS = -8917.81224431
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.57707415 eV
energy without entropy = -2278.60134008 energy(sigma->0) = -2278.58516279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6728760E-04 (-0.3603244E-04)
number of electron 1204.0000301 magnetization
augmentation part 53.9404087 magnetization
Broyden mixing:
rms(total) = 0.35333E-02 rms(broyden)= 0.35317E-02
rms(prec ) = 0.45414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
4.3615 2.6126 2.4124 1.4208 1.1142 1.1142 1.0026 1.0026 1.0502 0.8695
0.8695 0.8310 0.8310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35945.65356700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.61117057
PAW double counting = 128143.09825480 -127157.81183320
entropy T*S EENTRO = 0.02411942
eigenvalues EBANDS = -8917.74354009
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.57700686 eV
energy without entropy = -2278.60112627 energy(sigma->0) = -2278.58504666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8569570E-04 (-0.7990528E-05)
number of electron 1204.0000301 magnetization
augmentation part 53.9404582 magnetization
Broyden mixing:
rms(total) = 0.17372E-02 rms(broyden)= 0.17363E-02
rms(prec ) = 0.25132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6003
5.2160 2.9392 2.5112 2.0817 0.9347 0.9347 1.1215 1.1215 1.0703 0.8156
0.9222 0.9222 0.9067 0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35945.68486853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.59523578
PAW double counting = 128148.76034697 -127163.47637237
entropy T*S EENTRO = 0.02396045
eigenvalues EBANDS = -8917.69361211
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.57692116 eV
energy without entropy = -2278.60088162 energy(sigma->0) = -2278.58490798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4212493E-04 (-0.6740249E-05)
number of electron 1204.0000301 magnetization
augmentation part 53.9406718 magnetization
Broyden mixing:
rms(total) = 0.14638E-02 rms(broyden)= 0.14630E-02
rms(prec ) = 0.17686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5911
5.3338 2.9940 2.4943 1.9005 1.5266 1.0855 1.0855 1.1469 1.0353 1.0353
0.8794 0.8794 0.7955 0.8375 0.8375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35945.51617084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.57879315
PAW double counting = 128149.36319785 -127164.08317746
entropy T*S EENTRO = 0.02386183
eigenvalues EBANDS = -8917.84177223
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.57687904 eV
energy without entropy = -2278.60074087 energy(sigma->0) = -2278.58483298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2483546E-05 (-0.8993435E-05)
number of electron 1204.0000301 magnetization
augmentation part 53.9406718 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18494.40884978
-Hartree energ DENC = -35945.46781291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.57892199
PAW double counting = 128148.07726132 -127162.79722315
entropy T*S EENTRO = 0.02382951
eigenvalues EBANDS = -8917.89024197
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.57687655 eV
energy without entropy = -2278.60070607 energy(sigma->0) = -2278.58481972
--------------------------------------------------------------------------------------------------------
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 -89.5469 2 -90.0218 3 -90.3375 4 -88.7218 5 -89.6888
6 -88.9567 7 -90.0647 8 -89.3196 9 -89.2921 10 -88.8857
11 -89.1148 12 -88.9191 13 -89.4533 14 -88.7825 15 -88.6242
16 -89.9273 17 -89.9579 18 -90.1901 19 -91.0524 20 -89.6491
21 -88.6945 22 -89.5308 23 -89.0549 24 -88.2336 25 -90.1774
26 -89.0998 27 -89.3407 28 -90.1127 29 -89.1536 30 -89.2261
31 -87.7293 32 -89.1923 33 -89.3856 34 -89.2128 35 -90.0560
36 -88.8984 37 -88.5898 38 -89.3311 39 -88.0175 40 -90.7035
41 -91.4080 42 -90.9989 43 -90.1582 44 -89.0437 45 -89.9183
46 -89.2400 47 -90.1632 48 -88.5988 49 -90.5383 50 -89.1984
51 -88.9324 52 -89.3646 53 -88.6070 54 -89.4156 55 -89.5150
56 -89.3203 57 -89.2787 58 -89.0243 59 -89.0915 60 -89.4498
61 -89.5161 62 -89.5249 63 -89.7661 64 -89.8316 65 -88.1140
66 -90.4670 67 -90.2568 68 -89.3501 69 -89.8683 70 -54.0842
71 -54.2984 72 -52.8875 73 -53.4683 74 -52.9066 75 -53.3654
76 -53.1334 77 -53.1190 78 -54.7705 79 -52.7685 80 -53.0124
81 -53.4093 82 -53.2875 83 -52.9403 84 -52.8877 85 -53.1358
86 -53.2440 87 -52.2979 88 -52.5216 89 -53.7077 90 -53.1324
91 -52.8518 92 -53.4193 93 -51.9212 94 -53.4247 95 -54.2500
96 -52.9023 97 -53.4622 98 -53.1466 99 -53.4106 100 -53.3149
101 -54.4230 102 -53.1862 103 -53.1269 104 -53.1822 105 -53.4133
106 -53.3828 107 -52.6052 108 -52.9199 109 -52.7652 110 -52.5671
111 -53.1707 112 -52.4515 113 -51.6383 114 -54.5639 115 -52.8707
116 -53.7788 117 -53.2153 118 -52.6949 119 -53.3946 120 -52.9096
121 -52.8227 122 -53.1939 123 -52.6936 124 -53.1599 125 -52.6746
126 -53.6411 127 -53.4237 128 -54.1025 129 -75.3357 130 -75.0653
131 -75.3022 132 -75.4562 133 -75.1090 134 -75.4083 135 -74.9562
136 -75.2324 137 -75.7142 138 -76.5374 139 -75.2149 140 -74.9421
141 -75.5866 142 -75.5872 143 -74.6542 144 -75.6846 145 -75.9983
146 -75.6897 147 -76.0027 148 -77.2679 149 -76.0986 150 -75.5333
151 -75.5265 152 -75.3652 153 -75.1612 154 -75.2159 155 -75.5528
156 -75.5698 157 -75.2897 158 -75.6312 159 -75.5733 160 -75.4652
161 -74.4186 162 -75.1970 163 -71.5643 164 -74.4435 165 -75.0065
166 -75.0252 167 -75.3656 168 -74.8786 169 -75.4093 170 -75.0230
171 -75.2611 172 -74.9291 173 -75.2860 174 -74.9599 175 -75.1671
176 -75.1318 177 -74.6829 178 -73.5605 179 -76.0953 180 -76.0342
181 -76.1242 182 -77.2471 183 -75.6404 184 -75.5249 185 -75.2193
186 -75.4331 187 -75.1171 188 -75.3938 189 -74.1824 190 -75.8641
191 -76.5182 192 -75.7407 193 -74.9281 194 -75.5002 195 -75.0285
196 -75.4130 197 -75.4958 198 -75.4459 199 -75.5282 200 -75.3924
201 -75.2892 202 -75.1404 203 -75.5114 204 -75.4279 205 -75.4420
206 -75.3824 207 -75.1946 208 -75.6235 209 -75.5864 210 -75.4155
211 -75.4581 212 -75.5461 213 -75.3788 214 -75.3392 215 -75.5251
216 -75.1780 217 -36.8045 218 -35.8442 219 -35.1893 220 -36.9885
221 -35.7685 222 -37.0489 223 -35.1867 224 -35.0742 225 -35.4748
226 -34.9430 227 -34.0228 228 -35.3015 229 -37.6232 230 -35.2713
231 -35.4514 232 -35.4310 233 -36.6726 234 -36.6429 235 -35.6241
236 -36.0321 237 -35.4402 238 -37.6808 239 -37.9849 240 -36.9298
241 -37.1891 242 -36.7387 243 -37.0921 244 -37.0413 245 -37.0425
246 -36.5682 247 -36.8147 248 -37.2305 249 -37.1140 250 -36.5526
251 -36.9039 252 -36.9333 253 -37.1130 254 -36.2139 255 -36.1577
256 -36.8642 257 -37.0151 258 -36.4777 259 -37.1531 260 -36.0822
261 -37.3413 262 -38.1084 263 -36.8735 264 -37.2443 265 -36.9877
266 -37.1353 267 -37.1774 268 -37.0039 269 -36.8648 270 -37.2312
271 -37.3290 272 -36.9712 273 -37.7297 274 -37.9679 275 -36.9907
276 -37.1896 277 -36.8395 278 -37.2481 279 -36.9735 280 -37.0686
281 -36.5277 282 -36.6184 283 -37.2652 284 -37.0848 285 -36.7605
286 -36.8255 287 -36.8342 288 -37.1063 289 -36.1910 290 -36.6326
291 -36.9065 292 -37.0088 293 -36.3668 294 -37.0620 295 -36.1135
296 -37.4175 297 -38.2243 298 -36.9107 299 -37.1286 300 -36.9350
301 -37.1154 302 -37.2842 303 -37.0413 304 -36.9930 305 -37.1722
306 -37.3961 307 -37.1548 308 -36.5863 309 -36.5555 310 -36.6663
311 -36.8023 312 -36.7151 313 -36.8252 314 -36.6216 315 -36.6111
316 -36.6808 317 -36.3423 318 -36.2104 319 -36.4950 320 -37.0483
321 -36.9699 322 -37.1561 323 -36.3393 324 -36.4636 325 -36.4104
326 -35.5621 327 -35.5554 328 -35.5173 329 -37.7149 330 -38.0738
331 -38.0198 332 -36.8614 333 -36.7310 334 -36.8193 335 -37.5704
336 -37.4493 337 -37.2021 338 -37.1206 339 -37.1376 340 -37.3175
341 -36.4991 342 -36.6106 343 -36.4644 344 -37.1851 345 -37.2214
346 -37.2560 347 -36.6618 348 -36.6929 349 -36.6408 350 -36.7002
351 -36.5950 352 -36.5527 353 -37.0197 354 -36.9506 355 -36.9287
356 -36.5490 357 -36.6564 358 -36.4797 359 -36.8444 360 -36.8689
361 -37.0288 362 -36.4306 363 -36.5542 364 -36.5222 365 -37.4185
366 -37.5925 367 -37.5465 368 -37.1522 369 -37.2209 370 -37.3153
371 -39.2155 372 -36.7067 373 -37.0024 374 -39.7589 375 -39.5872
376 -38.9491 377 -39.7308 378 -36.3427 379 -36.5084 380 -36.2226
E-fermi : 0.7660 XC(G=0): -7.1841 alpha+bet : -6.6242
Fermi energy: 0.7659558229
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6014 2.00000
2 -21.1786 2.00000
3 -20.6500 2.00000
4 -20.5275 2.00000
5 -20.5036 2.00000
6 -20.4029 2.00000
7 -20.3352 2.00000
8 -20.2831 2.00000
9 -20.2476 2.00000
10 -20.2224 2.00000
11 -20.1922 2.00000
12 -20.1605 2.00000
13 -20.1429 2.00000
14 -20.1033 2.00000
15 -20.0941 2.00000
16 -20.0697 2.00000
17 -20.0198 2.00000
18 -19.9221 2.00000
19 -19.8786 2.00000
20 -19.8421 2.00000
21 -19.8080 2.00000
22 -19.7810 2.00000
23 -19.7447 2.00000
24 -19.7232 2.00000
25 -19.6982 2.00000
26 -19.6745 2.00000
27 -19.6645 2.00000
28 -19.6349 2.00000
29 -19.6100 2.00000
30 -19.6095 2.00000
31 -19.5879 2.00000
32 -19.5693 2.00000
33 -19.5192 2.00000
34 -19.4863 2.00000
35 -19.4670 2.00000
36 -19.4472 2.00000
37 -19.4269 2.00000
38 -19.4022 2.00000
39 -19.3655 2.00000
40 -19.3401 2.00000
41 -19.3171 2.00000
42 -19.3082 2.00000
43 -19.2925 2.00000
44 -19.2838 2.00000
45 -19.2446 2.00000
46 -19.2227 2.00000
47 -19.1939 2.00000
48 -19.1857 2.00000
49 -19.1754 2.00000
50 -19.1460 2.00000
51 -19.1450 2.00000
52 -19.1266 2.00000
53 -19.0976 2.00000
54 -19.0910 2.00000
55 -19.0562 2.00000
56 -19.0440 2.00000
57 -19.0352 2.00000
58 -19.0313 2.00000
59 -19.0091 2.00000
60 -18.9766 2.00000
61 -18.9638 2.00000
62 -18.9607 2.00000
63 -18.9547 2.00000
64 -18.9292 2.00000
65 -18.9059 2.00000
66 -18.8720 2.00000
67 -18.8655 2.00000
68 -18.8601 2.00000
69 -18.8541 2.00000
70 -18.8157 2.00000
71 -18.7811 2.00000
72 -18.7777 2.00000
73 -18.7598 2.00000
74 -18.7370 2.00000
75 -18.7051 2.00000
76 -18.6720 2.00000
77 -18.6617 2.00000
78 -18.6398 2.00000
79 -18.6042 2.00000
80 -18.6025 2.00000
81 -18.4767 2.00000
82 -18.3822 2.00000
83 -18.3647 2.00000
84 -18.3146 2.00000
85 -18.0255 2.00000
86 -17.9786 2.00000
87 -17.2095 2.00000
88 -15.1689 2.00000
89 -13.6272 2.00000
90 -13.5582 2.00000
91 -13.2442 2.00000
92 -13.0550 2.00000
93 -12.9574 2.00000
94 -12.8601 2.00000
95 -12.7778 2.00000
96 -12.7446 2.00000
97 -12.7300 2.00000
98 -12.6836 2.00000
99 -12.6321 2.00000
100 -12.5716 2.00000
101 -12.5342 2.00000
102 -12.4933 2.00000
103 -12.4737 2.00000
104 -12.4308 2.00000
105 -12.4080 2.00000
106 -12.3818 2.00000
107 -12.3485 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
19.127 26.690 0.002 0.012 -0.014 0.004 0.022 -0.026
26.690 37.249 0.003 0.016 -0.019 0.006 0.030 -0.037
0.002 0.003 4.273 0.000 0.002 7.969 0.001 0.003
0.012 0.016 0.000 4.273 0.000 0.001 7.969 0.000
-0.014 -0.019 0.002 0.000 4.277 0.003 0.000 7.975
0.004 0.006 7.969 0.001 0.003 14.871 0.002 0.006
0.022 0.030 0.001 7.969 0.000 0.002 14.871 0.001
-0.026 -0.037 0.003 0.000 7.975 0.006 0.001 14.883
total augmentation occupancy for first ion, spin component: 1
7.364 -3.255 0.136 -0.952 -0.986 -0.055 0.373 0.426
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0.373 -0.200 -0.020 -0.918 -0.281 0.003 0.251 0.119
0.426 -0.315 0.060 -0.286 -1.298 -0.012 0.119 0.408
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5248.02059 -8229.42629 -5017.60078 652.85354 -1717.15968 950.83966
Hartree 12957.26597 10522.26054 12465.87472 419.98980 -1717.93777 463.15104
E(xc) -4962.63373 -4964.79178 -4961.77821 1.46077 0.60488 1.40066
Local -22658.53089-17283.47740-22317.88606 -1039.10462 3487.44287 -1339.77171
n-local -579.79277 -580.38087 -544.20861 -12.39207 -3.99869 6.51490
augment 254.35904 256.61216 246.08011 0.63771 -2.24666 -5.05889
Kinetic 19003.63617 19107.28404 18887.71032 -20.18516 -37.17587 -104.58902
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -229.1092699 -167.3120538 -237.2009704 3.2599627 9.5290891 -27.5133597
in kB -72.4093767 -52.8785305 -74.9667371 1.0303025 3.0116433 -8.6955243
external PRESSURE = -66.7515481 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.235750000 0.000000000 0.000000000 0.058018943 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.235750000 17.150000000 17.150000000 0.058018943 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.127E+03 -.230E+02 -.331E+02 0.131E+03 0.222E+02 0.281E+02 -.477E+01 0.787E+00 0.492E+01 -.472E-03 -.618E-03 0.276E-03
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-.409E+02 0.227E+02 0.434E+02 0.449E+02 -.251E+02 -.458E+02 -.407E+01 0.245E+01 0.245E+01 -.782E-04 0.392E-04 0.419E-03
0.285E+02 -.113E+02 0.392E+02 -.321E+02 0.124E+02 -.428E+02 0.373E+01 -.116E+01 0.366E+01 0.171E-04 -.792E-04 0.383E-03
0.361E+02 -.933E+01 0.251E+02 -.391E+02 0.118E+02 -.287E+02 0.311E+01 -.246E+01 0.365E+01 -.380E-05 -.428E-04 0.216E-03
0.894E+01 0.401E+02 0.129E+02 -.821E+01 -.452E+02 -.146E+02 -.736E+00 0.512E+01 0.166E+01 0.464E-04 -.437E-05 0.363E-03
0.361E+02 0.969E+01 -.463E+02 -.390E+02 -.999E+01 0.508E+02 0.292E+01 0.306E+00 -.452E+01 0.186E-03 -.477E-04 0.248E-03
0.844E+01 -.407E+02 0.302E+02 -.698E+01 0.454E+02 -.329E+02 -.147E+01 -.466E+01 0.270E+01 0.560E-04 -.259E-03 0.319E-03
0.398E+02 0.330E+02 0.434E+02 -.430E+02 -.355E+02 -.467E+02 0.330E+01 0.258E+01 0.330E+01 -.170E-05 -.139E-03 0.377E-03
0.341E+02 -.171E+02 -.136E+02 -.373E+02 0.185E+02 0.180E+02 0.321E+01 -.148E+01 -.437E+01 -.117E-03 -.215E-03 0.577E-03
-.252E+02 -.358E+02 0.106E+02 0.274E+02 0.401E+02 -.128E+02 -.228E+01 -.433E+01 0.219E+01 -.136E-03 0.911E-04 -.183E-03
-.279E+02 0.262E+02 -.368E+01 0.318E+02 -.296E+02 0.474E+01 -.398E+01 0.351E+01 -.108E+01 -.116E-03 0.120E-03 -.325E-04
0.181E+02 0.288E+02 0.212E+02 -.212E+02 -.311E+02 -.249E+02 0.317E+01 0.237E+01 0.376E+01 -.296E-03 0.132E-03 -.304E-03
-.271E+02 0.289E+02 -.255E+02 0.297E+02 -.330E+02 0.276E+02 -.270E+01 0.423E+01 -.207E+01 -.234E-03 -.535E-03 0.179E-03
-.408E+01 -.431E+02 -.337E+02 0.486E+01 0.472E+02 0.369E+02 -.782E+00 -.413E+01 -.328E+01 -.141E-03 -.593E-03 0.157E-03
0.340E+02 -.371E+01 -.299E+01 -.394E+02 0.248E+01 0.325E+01 0.554E+01 0.126E+01 -.281E+00 -.300E-03 -.629E-03 0.244E-03
0.427E+02 0.298E+02 0.156E+02 -.472E+02 -.314E+02 -.178E+02 0.471E+01 0.156E+01 0.224E+01 -.124E-03 -.754E-04 0.150E-03
-.347E+02 0.278E+02 0.277E+02 0.386E+02 -.296E+02 -.308E+02 -.404E+01 0.181E+01 0.317E+01 0.601E-04 0.423E-04 -.142E-03
0.583E+01 0.470E+02 -.482E+02 -.547E+01 -.495E+02 0.529E+02 -.357E+00 0.247E+01 -.473E+01 -.200E-03 -.542E-04 0.352E-03
-.532E+02 -.837E+01 -.296E+02 0.580E+02 0.771E+01 0.313E+02 -.500E+01 0.669E+00 -.176E+01 -.203E-03 0.693E-03 -.311E-03
0.366E+01 -.532E+02 0.143E+02 -.385E+01 0.581E+02 -.166E+02 0.197E+00 -.486E+01 0.231E+01 -.817E-04 0.366E-03 0.107E-03
0.299E+02 -.136E+02 -.447E+02 -.330E+02 0.138E+02 0.490E+02 0.313E+01 -.114E+00 -.437E+01 -.303E-03 0.753E-03 -.642E-04
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-.524E+02 0.312E+01 0.938E+01 0.570E+02 -.319E+01 -.117E+02 -.474E+01 0.723E-01 0.237E+01 -.786E-04 -.107E-03 -.658E-04
0.885E+01 -.454E+02 -.188E+02 -.102E+02 0.504E+02 0.202E+02 0.138E+01 -.500E+01 -.136E+01 0.350E-04 -.155E-03 0.126E-05
0.106E+02 -.221E+02 -.430E+02 -.110E+02 0.231E+02 0.484E+02 0.389E+00 -.947E+00 -.541E+01 0.174E-03 0.101E-03 -.236E-03
0.993E+01 -.532E+02 0.195E+02 -.103E+02 0.581E+02 -.218E+02 0.390E+00 -.490E+01 0.232E+01 0.905E-04 -.865E-04 0.261E-03
0.343E+02 0.182E+02 0.166E+02 -.384E+02 -.210E+02 -.181E+02 0.422E+01 0.287E+01 0.149E+01 0.153E-03 0.122E-03 0.794E-04
0.229E+02 -.574E+02 -.649E+02 -.215E+02 0.619E+02 0.712E+02 -.148E+01 -.445E+01 -.639E+01 0.182E-03 0.320E-04 0.410E-04
0.822E+01 0.237E+02 -.404E+02 -.119E+02 -.270E+02 0.427E+02 0.377E+01 0.330E+01 -.236E+01 0.264E-03 0.233E-03 -.818E-03
-.340E+02 -.593E+02 -.103E+02 0.373E+02 0.635E+02 0.913E+01 -.342E+01 -.425E+01 0.113E+01 -.578E-04 0.271E-04 0.299E-03
-.220E+02 -.293E+01 0.907E+02 0.209E+02 0.560E+01 -.984E+02 0.115E+01 -.267E+01 0.775E+01 0.108E-04 -.271E-03 0.140E-03
0.228E+01 0.102E+03 0.408E+02 -.244E+01 -.110E+03 -.441E+02 0.155E+00 0.759E+01 0.335E+01 -.297E-03 0.161E-02 0.241E-03
-.292E+02 0.484E+02 0.636E+02 0.318E+02 -.525E+02 -.703E+02 -.260E+01 0.409E+01 0.668E+01 -.671E-03 0.953E-03 0.965E-03
-.576E+02 0.473E+02 0.105E+02 0.637E+02 -.515E+02 -.130E+02 -.619E+01 0.432E+01 0.255E+01 -.181E-03 0.253E-03 0.331E-03
0.370E+02 -.315E+02 0.119E+02 -.408E+02 0.356E+02 -.115E+02 0.386E+01 -.411E+01 -.386E+00 -.252E-03 0.120E-02 0.530E-03
-.207E+02 -.303E+01 0.599E+02 0.237E+02 0.391E+01 -.643E+02 -.309E+01 -.896E+00 0.445E+01 0.306E-03 0.818E-03 0.459E-03
0.188E+02 0.427E+02 0.999E+01 -.216E+02 -.476E+02 -.110E+02 0.283E+01 0.495E+01 0.103E+01 0.323E-03 0.657E-03 0.801E-03
-----------------------------------------------------------------------------------------------
-.193E+02 0.144E+02 0.252E+02 -.171E-12 0.739E-12 0.462E-13 0.194E+02 -.144E+02 -.251E+02 -.184E-01 -.154E-01 -.606E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68601 1.48196 17.06884 -0.073349 -0.030965 -0.082139
4.53448 1.47389 6.59068 0.072722 -0.014484 0.060329
16.96035 4.72591 0.68458 -0.007729 -0.035422 -0.014047
5.36214 4.12213 5.05315 0.041115 0.013477 0.042767
1.70984 1.81388 9.00664 -0.074822 -0.007538 -0.085098
4.84458 1.79517 13.45626 0.063838 -0.001710 0.108113
1.64698 4.66884 10.61288 0.009242 0.027907 0.099675
4.65028 4.61593 11.99202 -0.083832 0.023855 -0.048042
0.30567 7.88803 17.00246 0.068355 -0.030304 0.006076
4.36702 7.13244 6.15014 -0.010593 0.010064 0.031841
1.17065 10.23150 2.23031 0.002845 -0.024904 0.016035
4.22956 9.48910 3.75796 0.097738 0.008608 -0.075435
1.48604 6.44628 7.93822 -0.060669 0.063821 -0.004603
4.97837 6.83546 14.42783 -0.049287 0.002212 0.046290
5.10352 9.97622 13.85893 -0.003686 0.008407 0.000847
1.39104 13.25095 0.05163 -0.018468 0.003604 -0.047971
4.51472 13.77485 7.05442 0.003381 0.040756 0.086670
1.69524 15.88372 2.19534 -0.007907 -0.013812 0.052327
4.15519 15.98144 4.65118 0.055467 -0.003474 -0.087918
1.48341 14.59301 7.97822 0.048095 -0.080414 -0.017734
4.45530 13.02181 14.78879 0.094162 -0.022699 0.056730
1.61895 16.18397 10.72465 -0.001159 -0.021221 0.063531
4.67120 15.86223 12.37549 0.027801 -0.025018 -0.081496
6.93849 2.10416 15.69937 0.057934 0.045028 -0.021719
10.03325 1.59602 6.54006 -0.057711 -0.001619 0.067117
7.09694 5.23310 2.94265 0.020162 -0.093754 0.065926
9.79736 4.05870 4.27651 -0.069162 0.003814 -0.079295
7.30713 1.45434 8.43246 0.008524 -0.016857 -0.117850
9.92612 2.04098 14.62359 -0.007292 -0.005423 0.051678
7.55940 4.33728 9.99512 0.025388 0.001768 0.066673
9.85334 4.37585 12.43894 0.008181 0.027640 -0.000771
7.26317 7.00120 0.32775 0.160944 -0.015530 -0.031567
10.03835 7.34624 5.65869 -0.007048 0.002775 0.132675
7.02501 9.88774 2.01692 -0.028394 -0.005561 0.099784
9.79257 10.17000 3.88862 -0.056799 0.005836 -0.116834
7.68957 6.85579 7.90046 -0.006485 0.015645 -0.052252
7.67794 11.17306 11.32064 0.057602 0.011788 0.044317
10.32159 11.37035 12.86666 -0.070896 0.041318 -0.104105
7.22528 12.18774 16.60809 -0.037662 0.009564 -0.027502
10.29757 13.24454 6.58779 -0.014507 0.010947 0.072439
7.15271 15.96811 3.33091 -0.099272 0.006085 0.192108
10.04012 15.98228 4.69847 -0.101181 -0.005695 -0.050868
7.50964 13.64098 8.61889 -0.025241 0.005453 -0.071258
10.28324 13.78718 14.77503 0.018592 -0.013245 0.056305
7.39638 16.13875 10.60506 -0.069093 -0.033590 0.117357
9.63403 16.50548 13.01926 -0.007785 0.006103 -0.088571
12.40057 1.15356 16.71888 -0.022706 0.023915 -0.041232
16.04971 1.31247 7.53012 0.068862 0.049742 0.074053
14.14232 3.25485 1.48712 -0.027881 -0.010473 -0.009647
15.46323 2.99032 4.65381 -0.023314 0.092283 0.038698
12.98012 1.79930 8.96475 0.055573 0.011833 -0.023769
15.53458 0.15136 15.57904 -0.036342 0.035142 0.018730
13.09159 3.86861 11.43612 0.029801 0.054710 0.003839
15.97990 5.01664 12.26929 -0.024131 -0.019312 -0.102900
13.33321 8.02158 16.96553 0.008148 -0.057906 -0.012004
17.08344 5.51851 5.57912 -0.046209 0.030377 0.096734
12.19742 10.55515 1.53742 -0.016771 0.002092 0.080376
16.88138 10.30187 5.16334 -0.047772 -0.035622 -0.013723
15.37173 8.17050 14.39343 0.007810 0.015065 0.063485
12.42257 12.13961 11.09811 -0.012607 -0.023766 0.062825
15.00532 11.26779 12.93741 0.017648 0.061857 -0.090972
12.69446 13.57243 16.83021 0.008696 0.009872 -0.093233
16.11785 13.07286 6.79927 -0.010695 0.024474 0.097501
12.01363 16.26116 2.01809 0.032693 0.020833 0.051144
14.43222 13.41590 4.30960 0.021204 0.034081 0.003820
13.24412 13.25468 8.49082 0.044555 -0.012234 -0.083006
15.74463 13.28047 15.27491 -0.021112 0.012720 0.069497
13.70734 15.77171 10.68256 0.053952 0.011714 0.051974
16.26835 15.95208 12.73898 0.048945 0.014452 -0.098240
1.37726 0.57066 1.55496 0.098071 0.045485 0.013690
0.91295 3.41851 0.01495 0.055115 0.035151 0.049644
4.05771 5.43116 5.37747 -0.022393 -0.058555 0.010589
3.24310 2.14685 7.87280 0.014082 0.012221 0.027216
5.85033 5.02196 10.58418 0.005451 -0.023570 -0.020689
17.13467 9.11864 1.25464 -0.035596 0.033346 0.010917
2.79783 9.21207 2.49446 -0.009917 0.020654 -0.003260
2.84478 7.56917 7.26882 -0.010726 -0.011329 -0.013764
17.22855 8.39278 9.18372 -0.065232 0.072025 -0.015888
4.01139 11.55738 13.55808 -0.090843 -0.044201 0.016808
6.48069 10.12147 12.44489 0.016049 -0.036072 -0.004025
17.03962 8.50732 15.27697 -0.016517 -0.032034 -0.056078
1.46138 12.03100 1.55670 0.092828 0.031509 0.052331
4.85007 14.80696 14.00120 0.113859 0.014304 0.046566
3.16303 15.33222 11.37053 -0.008748 0.037953 0.008375
3.06691 12.98256 16.24989 0.031795 0.013418 0.033526
10.54581 5.76083 4.71802 0.080679 -0.025304 0.038190
11.58421 4.95881 11.73176 0.002654 -0.045064 0.007055
8.60816 2.92251 15.60090 -0.026665 -0.069024 -0.017846
10.21165 11.45864 5.56896 0.107032 -0.051638 0.038495
5.85338 7.27820 7.40065 -0.011300 -0.012147 0.008938
6.54311 6.75216 15.63678 0.039991 0.014314 -0.033300
6.93496 12.26209 9.86668 -0.072329 0.023909 0.019993
8.86987 12.88154 15.55230 0.052293 -0.007661 -0.038807
15.93252 1.43937 5.61665 0.060991 -0.056677 -0.059824
15.37486 2.54543 2.73674 0.086105 0.044527 -0.056588
14.75075 2.32135 8.42708 -0.024986 -0.032179 0.013820
11.71863 2.01766 7.42414 0.011954 -0.012811 -0.041525
12.77665 0.12857 9.91414 -0.058629 -0.019170 0.000694
15.48384 6.33482 13.67856 -0.099942 -0.041501 0.029787
13.65051 0.37024 15.54908 0.046063 -0.001354 0.017519
11.82981 6.99071 7.69526 -0.014009 -0.058918 -0.011828
14.76255 9.39865 13.05975 -0.123440 -0.026105 -0.001245
11.85496 11.93582 0.26243 -0.092085 0.043331 0.016238
15.67727 14.26971 5.45454 0.028128 0.018412 -0.048203
12.71341 14.64804 1.28364 0.127928 0.019860 0.022207
16.48992 14.38486 13.83234 0.101616 0.020413 0.036433
6.84633 4.16516 6.15158 -0.025663 0.007018 -0.038294
3.49898 2.11613 14.69007 -0.041711 -0.015404 -0.078883
3.45973 6.39556 15.42295 -0.000903 0.019487 -0.086291
4.74923 9.80110 15.72434 -0.092972 -0.027415 0.012122
1.39807 15.81565 6.58221 -0.057469 0.074366 -0.030028
7.13603 6.82667 3.85899 0.005385 0.095920 -0.033933
7.69727 10.48039 15.86961 0.061682 -0.054575 0.042001
7.45877 15.85070 1.54847 0.071769 0.056271 -0.061875
15.65270 16.72319 8.07537 -0.083426 -0.054369 -0.038620
13.14600 4.75045 1.85838 -0.027416 -0.017499 0.047387
15.99395 16.00264 16.83152 0.087946 -0.067357 -0.004417
13.42230 2.60502 12.77076 0.014405 -0.094928 -0.008647
0.56591 6.59079 4.23923 0.012575 -0.011668 -0.062690
15.27628 9.39252 4.88017 0.037680 0.058191 0.005291
11.11235 13.47136 10.78086 -0.014638 -0.029115 -0.011372
15.31799 13.02002 2.70500 0.022141 -0.042518 -0.010821
12.92067 15.26728 12.30376 -0.074932 -0.038341 0.000782
4.44776 11.95417 6.75350 -0.022832 -0.055564 -0.080268
8.18933 8.21012 9.06370 0.065382 -0.020830 0.068188
13.32478 17.02623 3.11350 0.041245 -0.013703 -0.073420
13.83045 3.77612 5.12118 0.015658 -0.075985 -0.038663
11.47293 6.90374 15.35907 0.011155 0.036574 -0.004865
4.69734 2.62454 5.41468 0.026434 0.026620 0.009834
5.81677 4.27509 3.44725 0.090331 0.051615 -0.017492
0.36646 1.69957 8.04966 -0.021667 -0.014897 0.018329
1.83607 0.52108 10.02904 -0.011383 -0.007128 -0.000429
4.80727 3.01561 12.35676 -0.006052 0.008975 -0.000215
1.54107 3.14566 9.99245 0.010465 -0.000710 -0.006062
5.01280 5.61633 13.25916 -0.012454 -0.005557 -0.006865
3.00826 4.81010 11.55266 0.033148 -0.023066 -0.030233
16.41336 1.39840 16.31813 0.113297 -0.010191 0.039834
16.90972 6.26784 0.09821 0.008660 0.020782 0.000910
4.35234 8.27322 4.90468 -0.002986 -0.001373 -0.003918
5.66781 9.69475 2.97591 -0.037002 -0.007724 0.005475
0.96992 5.35844 6.79733 -0.059380 0.012893 -0.052595
1.88552 5.69281 9.33608 -0.016727 -0.001533 0.005391
4.81425 8.28763 13.59239 0.025048 0.003095 -0.005595
0.09803 7.35374 8.20298 0.123618 -0.055636 -0.022640
4.31693 14.65710 5.61916 -0.002031 0.010649 -0.002355
1.66930 14.75355 0.95387 -0.005217 -0.005279 -0.000759
4.11392 0.13599 5.64793 0.007343 0.008500 0.007594
5.65911 16.05922 3.84797 0.128170 -0.019249 -0.032269
3.03346 15.90918 3.38653 0.021213 -0.001395 0.022991
3.11558 14.09643 7.95642 -0.043187 0.016743 -0.035091
0.24941 13.47429 7.69584 -0.035401 0.024088 -0.039722
1.13877 15.18632 9.47390 0.031598 -0.004154 0.007754
4.60959 0.32140 12.77087 0.010178 0.021017 0.009984
5.96944 15.72108 11.31421 0.057205 0.045821 -0.007418
17.11364 13.16093 16.34661 0.022369 -0.000636 0.007907
9.72266 2.88654 5.50061 0.004025 -0.002720 0.018335
8.44213 4.29460 3.33927 0.014210 0.028540 0.053926
8.69214 1.34756 7.49285 -0.001131 0.019438 -0.005845
5.97398 1.23667 7.42616 -0.020581 0.030406 0.007315
7.29000 0.30245 9.60917 0.001418 0.003226 0.000977
10.23845 2.86976 13.23611 0.001969 0.001548 0.002308
7.26157 2.90268 9.18031 0.005924 0.009341 0.009178
9.22829 5.39171 13.46491 0.045574 -0.038492 -0.044348
8.79441 4.11255 11.06194 -0.057157 0.015202 -0.053215
6.31573 1.79413 14.19839 -0.149120 0.006359 -0.059802
6.91528 5.68378 1.34738 0.018204 -0.001445 -0.006321
9.90177 8.69248 4.67986 -0.009478 -0.004106 0.004478
7.07637 8.42612 1.17141 0.004157 -0.009712 -0.001027
10.97844 10.34116 2.69593 -0.007666 -0.002325 -0.000727
8.33317 10.10307 3.09549 0.066118 -0.010030 0.012960
8.71315 6.97971 6.58448 0.064792 0.020386 -0.029295
7.91985 5.44230 8.76616 -0.023664 -0.012493 0.022345
10.19104 10.04816 13.83041 0.000428 0.011787 -0.006786
10.92609 12.62380 13.73026 -0.052216 -0.001856 -0.002123
11.40050 10.95517 11.66225 0.003214 0.060288 0.038621
8.86406 11.87208 12.26112 0.084946 -0.075261 0.001836
8.90130 6.92857 0.05699 -0.210088 0.006120 0.029151
6.91562 11.19828 1.08593 0.004555 -0.008848 0.003549
10.33460 14.61367 5.57129 -0.011868 0.009402 -0.002179
10.25359 0.20539 5.57516 -0.019363 0.008470 0.004961
10.75246 16.02900 3.18725 0.040536 0.010887 -0.012103
8.35912 15.92992 4.36467 0.027081 0.007141 -0.062052
8.88449 13.37183 7.58778 0.009578 0.007009 -0.003432
6.05929 14.02378 7.74453 -0.027885 -0.025246 -0.004362
9.84697 15.09514 13.84203 0.014775 -0.010339 0.005130
7.87508 14.92485 9.58581 -0.028426 0.009330 0.011857
9.40433 0.52810 14.15170 0.020120 0.013812 -0.004243
8.46442 16.36964 11.84504 -0.010591 -0.010073 -0.004247
5.83700 12.65258 15.63454 -0.058368 0.008499 -0.022618
11.70972 0.18955 0.75941 0.024366 0.010137 -0.008801
13.30420 2.28673 0.49043 0.007950 -0.004413 0.017772
16.70111 4.08113 4.87246 -0.088958 -0.046985 -0.008850
12.70633 3.04296 10.03848 0.025269 0.001060 -0.013644
0.21392 5.11260 11.39246 0.013653 -0.036233 -0.000748
14.60211 4.73298 11.34537 0.023870 -0.017875 0.058125
11.24033 1.80478 15.73107 0.017172 -0.030028 0.004003
14.35885 7.45125 0.97792 0.031308 -0.038790 -0.079903
12.52926 9.25592 0.54487 0.038290 -0.038759 -0.014685
16.52825 11.67453 6.02716 -0.002020 0.007268 0.006002
0.42783 10.55265 3.71605 -0.004477 -0.007838 0.004983
15.69331 6.13476 6.23309 0.149302 -0.046724 -0.035835
11.28902 7.79611 6.64821 -0.087155 -0.038294 -0.041529
15.36925 11.88555 14.44115 0.001376 0.014854 0.003703
16.36600 11.55279 12.01262 -0.142757 -0.010789 0.070175
13.74012 12.04501 12.14529 0.003116 -0.043541 -0.006018
14.20674 8.35707 15.60300 0.028001 -0.021964 -0.015278
12.27577 6.83211 16.55212 0.021748 0.066092 -0.009979
14.66650 12.94027 7.66221 -0.013877 0.019927 0.009820
11.80744 13.33795 7.50077 0.002697 -0.003514 0.003101
13.04104 11.98816 9.54933 -0.012471 0.016821 0.015221
13.60037 14.60590 9.42808 -0.013885 0.002642 0.001380
15.97163 17.08578 13.95920 -0.016194 0.000692 -0.001282
0.49405 16.24103 11.96050 -0.070350 -0.028972 -0.004552
15.24310 16.00713 11.40263 -0.059305 -0.018535 0.015890
14.28813 13.51666 16.15437 -0.012961 -0.000041 -0.001852
11.62894 14.18698 15.70861 -0.024558 -0.042825 -0.003718
17.01376 4.80600 2.16383 -0.005479 -0.004654 0.001528
1.64915 0.97154 16.06719 -0.045788 0.025550 0.019351
3.95523 10.74345 4.49001 0.017786 -0.004774 -0.004046
0.21651 8.00863 10.19231 -0.006068 -0.003604 -0.009757
1.76934 7.63811 17.04683 -0.122532 0.011043 -0.011082
16.19172 8.77225 9.16797 0.155960 -0.045862 -0.002061
7.03109 0.80891 16.45137 -0.000604 -0.004659 -0.003792
5.96584 2.96671 16.45396 0.054153 -0.016617 -0.021407
10.77891 3.42487 3.33889 -0.050709 0.026570 0.024433
8.40890 10.11222 10.58583 -0.033673 0.017332 0.010624
7.09038 13.36337 0.41555 0.004340 -0.004526 -0.009699
10.85461 16.87004 12.27450 -0.082286 -0.027193 0.023273
15.46299 4.13049 0.46699 0.044625 0.013266 0.012181
16.20770 3.80439 13.11015 -0.004038 0.006555 -0.006793
0.61058 9.54544 6.01810 -0.041185 0.023704 -0.026522
13.41996 10.76337 2.36514 -0.083047 -0.009012 -0.026147
12.22318 7.65945 8.47653 -0.024101 -0.009203 -0.018638
12.66727 6.37177 7.31890 -0.094100 0.044405 0.017814
13.23897 14.29869 4.11969 0.072465 -0.034691 0.009787
0.55814 15.53731 3.09841 0.078275 0.011133 -0.025522
13.88448 12.16547 4.91192 0.013672 0.006686 -0.002312
0.92177 1.01867 2.46139 0.023825 -0.011903 -0.019973
1.88504 3.64476 0.50386 -0.129917 -0.020531 -0.041840
3.28563 4.96697 6.01776 0.068616 0.021521 -0.034073
2.82596 3.00621 7.30671 0.027989 -0.021703 0.001383
6.03812 6.10593 10.70426 -0.006967 -0.007667 0.001326
16.32431 9.78521 0.89918 0.089845 -0.042901 0.025007
2.43659 8.17351 2.61996 0.021571 0.013436 0.002696
2.25916 8.30016 6.67517 0.044176 -0.024149 0.013638
2.93190 11.35491 13.72257 0.162240 0.015282 -0.021843
5.84728 9.61170 11.67974 0.048188 0.025383 0.024349
0.61395 8.18259 14.59310 -0.089921 0.017836 0.038514
0.86583 12.59180 2.30262 0.034572 -0.019680 -0.032779
5.93129 14.88039 14.25656 -0.165448 -0.000900 -0.027493
2.73472 14.46151 11.90495 0.027923 0.019883 -0.005513
3.12796 11.88420 16.40355 -0.008907 -0.003668 -0.006558
10.81645 6.10297 3.69750 -0.017222 0.000897 0.008097
11.37853 5.49383 10.78648 0.010235 -0.005157 -0.000749
8.50857 3.90809 15.09664 0.011408 -0.008765 -0.001263
11.26679 11.11976 5.67870 -0.147654 0.037279 -0.011135
5.90528 8.38297 7.51283 0.000649 -0.001729 -0.001927
6.86405 5.69803 15.49285 -0.016450 0.005894 0.001047
6.47014 11.45961 9.25631 0.025085 0.017076 0.010791
9.45202 11.94585 15.66478 -0.044376 0.022598 0.001214
16.90744 1.09242 5.21459 -0.119983 0.031535 0.034697
15.29864 1.45146 2.66934 -0.001785 -0.007306 0.005155
14.65916 3.34766 8.03395 0.000675 0.003576 -0.000347
12.41319 1.81875 6.57982 -0.066343 -0.000348 0.033807
12.03155 16.72666 9.30281 0.065218 0.024378 0.032287
16.00269 5.83312 14.52416 -0.029241 0.015368 -0.029491
13.43668 0.90468 14.60731 0.011057 0.000764 0.003627
13.66568 9.21224 13.06208 0.163769 0.026036 0.000915
11.65083 11.36061 16.48944 0.007049 0.002072 0.006548
15.23679 15.18394 5.87470 0.022498 -0.014000 -0.004903
12.47404 13.89135 2.05228 0.010185 -0.001572 -0.004630
16.78692 13.56322 13.15195 -0.017036 0.002686 0.009861
2.38926 1.04232 1.51400 -0.132592 -0.044860 0.002431
1.06524 3.64911 16.09290 -0.012237 -0.000754 0.004810
3.54914 5.62526 4.41619 0.033402 -0.007102 0.020509
3.95580 2.61639 8.58516 -0.070348 -0.025839 -0.026794
5.26036 4.94388 9.64806 0.050805 -0.002515 0.027632
16.65564 8.53534 2.06349 0.028574 0.012281 -0.014785
3.29335 9.21367 1.50203 -0.031569 0.003731 0.022630
3.23056 8.15538 8.12383 -0.020844 -0.013665 -0.007409
4.10760 11.91659 12.51991 0.000061 0.005481 -0.001361
7.21058 9.32452 12.70515 -0.063112 0.044398 -0.008925
17.13350 9.60787 15.35431 -0.003653 -0.001133 0.002553
2.51227 12.22466 1.87513 -0.144652 -0.017422 -0.032550
4.36285 15.47818 14.74065 0.018591 -0.014718 -0.022055
3.60867 14.89645 10.45630 -0.029520 0.016280 0.008231
3.71663 13.36767 17.06723 -0.058267 -0.016938 -0.026397
11.52823 5.51460 5.17711 -0.125451 0.022047 -0.040605
11.85590 5.74699 12.45755 -0.014998 -0.004433 0.000061
8.94854 3.10313 16.63480 -0.013040 -0.006728 -0.009896
9.67088 10.85594 6.32611 0.036299 0.022650 -0.024831
5.32204 6.97401 8.32884 0.034416 0.005102 -0.021548
7.33397 7.30556 15.08644 -0.078686 -0.033039 0.030737
6.06443 12.81859 10.27978 0.088795 -0.036318 -0.031229
8.33342 12.70110 14.59210 0.038678 0.011518 0.020627
15.20204 0.65312 5.33675 0.061351 0.038503 0.016750
16.39689 2.77770 2.37461 -0.135011 -0.026167 0.031433
15.20332 2.46776 9.42983 -0.034376 -0.004153 -0.017076
11.65541 3.12541 7.43501 0.000461 -0.002765 -0.001771
12.17383 0.48362 10.77654 0.042541 -0.013062 -0.028120
14.43075 5.97564 13.77174 0.145583 0.033958 -0.014407
13.28535 16.49043 15.35780 0.021277 0.010475 -0.002548
15.11520 9.01823 12.08297 -0.014895 0.008534 0.017097
10.86903 12.37864 0.53212 0.121018 -0.037402 -0.026233
16.56116 14.55635 4.85895 -0.096047 -0.022755 0.044534
13.79243 14.84577 1.46220 -0.162438 -0.019843 -0.019451
0.21875 14.69800 14.29027 -0.115615 -0.028528 -0.038422
6.52558 4.19515 7.19903 0.016446 -0.001175 -0.004624
7.41964 3.23973 6.01577 -0.037002 0.023449 0.001730
7.53391 5.00183 5.98504 -0.056215 -0.032990 0.005244
3.60000 3.12879 15.10670 -0.003729 0.002472 0.003821
2.50313 2.02658 14.22295 0.140095 0.007011 0.037283
3.55409 1.39965 15.51952 -0.001418 -0.006872 0.008582
3.36411 7.04379 16.30062 0.002663 0.005988 0.003400
2.52899 6.44584 14.83169 0.120283 -0.000244 0.045237
3.58430 5.36295 15.78675 -0.004866 0.007483 -0.002726
5.19093 8.90995 16.18610 -0.015890 0.021053 -0.010799
4.94744 10.65971 16.36718 0.000295 0.003638 -0.002972
3.64872 9.63654 15.68600 0.169341 0.017840 0.001049
0.39403 16.21424 6.39522 0.141369 -0.044824 0.027572
2.08280 16.65688 6.74923 -0.051326 -0.038772 -0.008033
1.71166 15.29312 5.66496 -0.010346 0.005500 0.010421
6.26659 7.42140 3.55206 0.093161 -0.038805 0.024340
7.12143 6.73582 4.94683 0.002831 -0.000799 0.009363
8.03016 7.40643 3.57970 -0.099872 -0.045076 0.021222
7.00787 9.68361 16.14672 0.045952 0.042892 -0.012307
7.81728 10.50533 14.77955 -0.004319 0.003743 -0.003551
8.68280 10.19202 16.27996 -0.133159 0.029596 -0.034513
7.27745 14.79305 1.20824 0.003138 0.006490 0.006461
6.76599 16.49894 0.98894 0.054447 -0.031360 0.032320
8.50465 16.11554 1.32136 -0.151544 -0.026858 0.031670
16.26919 15.91422 7.68119 -0.039297 0.033862 0.011475
15.76251 16.69177 9.16979 -0.002136 0.003009 -0.002434
14.59725 16.49602 7.84058 0.158967 0.029569 0.021775
12.30703 4.40863 2.49385 0.090067 0.020337 -0.044881
13.70745 5.53453 2.38316 -0.037029 -0.029683 -0.020748
12.71566 5.17719 0.93826 0.026849 -0.010867 0.013117
17.06004 15.72970 16.79479 -0.159945 0.029789 -0.002616
15.38286 15.09901 16.85699 0.036483 0.024158 -0.004634
15.83029 16.50918 0.64851 0.001898 -0.000311 -0.004165
14.35127 2.04155 12.57654 -0.112853 0.046033 0.014211
13.52164 3.09338 13.75235 -0.003506 0.002140 -0.000742
12.56607 1.91483 12.82546 0.090393 0.050376 -0.004069
0.94657 7.53860 4.64609 -0.021764 -0.013418 -0.000687
1.40251 6.08137 3.73300 -0.088202 0.028212 0.039785
17.03256 6.82537 3.48644 0.070577 -0.016168 0.046293
14.65223 9.90581 4.13125 0.050920 -0.014397 0.026425
15.44443 8.36344 4.53460 -0.001589 0.004235 0.000174
14.69281 9.33584 5.81327 0.046634 0.008389 -0.026833
11.41617 14.37584 10.25332 -0.001962 0.002682 0.000719
10.44729 12.91456 10.09552 0.060181 0.021147 0.027196
10.49826 13.75705 11.63906 0.047966 -0.007820 -0.021959
15.77960 13.91771 2.26533 -0.030633 -0.015751 0.010919
16.12901 12.31051 2.93416 -0.080513 0.042950 -0.013253
14.67250 12.55118 1.95099 0.048124 0.021027 0.031261
13.48521 14.41641 12.71476 -0.039834 0.029008 -0.014610
13.09691 16.12766 12.96875 -0.004532 -0.002752 -0.004385
11.85948 15.02949 12.34910 0.166384 0.034416 -0.016491
3.49063 11.64964 6.30284 0.123592 0.037451 0.039376
5.27171 11.59707 6.11727 -0.084881 0.033108 0.043868
4.52827 11.45667 7.73309 -0.001035 0.002232 -0.002487
9.22459 8.06444 9.42127 -0.153238 0.007652 -0.044247
8.13743 9.19705 8.58278 -0.002006 -0.000674 -0.002905
7.53510 8.22694 9.94895 0.050067 -0.000955 -0.038070
13.42407 16.44616 4.04070 -0.004266 -0.001581 -0.001538
14.30859 17.02644 2.61640 -0.141239 -0.004947 0.040559
13.04936 0.90663 3.38267 0.011442 -0.009775 -0.004937
13.75418 3.95099 6.20042 0.005087 -0.001652 0.002318
13.75536 4.75779 4.63272 0.004009 -0.000025 0.001269
12.96590 3.16891 4.80234 0.100820 0.039323 0.022955
15.90129 6.68521 7.02226 0.005161 -0.006229 -0.011613
11.06797 6.33106 8.15278 0.078139 0.039710 -0.025466
0.67913 9.22778 8.95389 -0.060500 -0.039590 0.009617
16.20450 11.86398 11.10667 -0.002789 -0.004420 0.005716
10.17471 9.17273 13.40962 0.000143 0.003168 -0.000091
9.18098 6.43790 16.41438 -0.025661 0.003072 0.009800
15.10980 6.92202 0.63795 -0.110179 0.082079 0.025120
10.72723 7.71294 15.43743 0.071189 -0.042718 0.006518
12.10811 7.08747 14.47365 -0.053027 -0.007912 0.042437
10.94818 5.94962 15.20406 0.035946 0.022289 0.014117
-----------------------------------------------------------------------------------
total drift: 0.017110 -0.033491 0.067178
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.5768765537 eV
energy without entropy= -2278.6007060658 energy(sigma->0) = -2278.58481972
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3844977E-01 (-0.9092483E+00)
number of electron 1204.0000305 magnetization
augmentation part 54.0011770 magnetization
free energy = -0.227853842927E+04 energy without entropy= -0.227856254538E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2042899E-01 (-0.3425123E-01)
number of electron 1204.0000306 magnetization
augmentation part 53.9927466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9353
0.9353
free energy = -0.227855885826E+04 energy without entropy= -0.227858299608E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6681538E-02 (-0.1535444E-02)
number of electron 1204.0000306 magnetization
augmentation part 53.9949520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
1.0166 1.8096
free energy = -0.227855217672E+04 energy without entropy= -0.227857648013E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1781758E-02 (-0.1437517E-02)
number of electron 1204.0000306 magnetization
augmentation part 53.9938037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
1.9244 0.8804 0.8804
free energy = -0.227855039496E+04 energy without entropy= -0.227857483039E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.2670470E-03 (-0.2569222E-03)
number of electron 1204.0000306 magnetization
augmentation part 53.9945331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
2.3281 1.0750 1.0750 0.7502
free energy = -0.227855012792E+04 energy without entropy= -0.227857460864E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4759649E-04 (-0.1476994E-03)
number of electron 1204.0000306 magnetization
augmentation part 53.9935520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2333
2.3564 1.0516 1.0516 0.8534 0.8534
free energy = -0.227855008032E+04 energy without entropy= -0.227857461452E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3687256E-04 (-0.1986268E-04)
number of electron 1204.0000306 magnetization
augmentation part 53.9944666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
2.3949 1.0123 1.0123 1.2305 1.2305 0.6690
free energy = -0.227855004345E+04 energy without entropy= -0.227857461244E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3018780E-04 (-0.1201418E-04)
number of electron 1204.0000306 magnetization
augmentation part 53.9941014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
2.4951 1.6129 0.9377 0.9377 1.3496 1.0198 0.7368
free energy = -0.227855001326E+04 energy without entropy= -0.227857462195E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1729070E-04 (-0.1434466E-05)
number of electron 1204.0000306 magnetization
augmentation part 53.9942244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
2.7007 2.0464 0.9643 0.9643 1.2003 1.0417 1.0417 0.7082
free energy = -0.227854999597E+04 energy without entropy= -0.227857466120E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.6640636E-05 (-0.1464701E-05)
number of electron 1204.0000306 magnetization
augmentation part 53.9942244 magnetization
free energy = -0.227854998933E+04 energy without entropy= -0.227857468846E+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 -89.5208 2 -90.0280 3 -90.3114 4 -88.7279 5 -89.6922
6 -88.9119 7 -90.0681 8 -89.2914 9 -89.2760 10 -88.8868
11 -89.0947 12 -88.9150 13 -89.4541 14 -88.7674 15 -88.6154
16 -89.9103 17 -89.9878 18 -90.1786 19 -91.0798 20 -89.6710
21 -88.6774 22 -89.5525 23 -89.0710 24 -88.2628 25 -90.1648
26 -89.0888 27 -89.3240 28 -90.1175 29 -89.1718 30 -89.1923
31 -87.7460 32 -89.1555 33 -89.3492 34 -89.2348 35 -90.0347
36 -88.9131 37 -88.6059 38 -89.3156 39 -88.0232 40 -90.6900
41 -91.4030 42 -90.9937 43 -90.1757 44 -89.0249 45 -89.9124
46 -89.2435 47 -90.1678 48 -88.6034 49 -90.5257 50 -89.1644
51 -88.9269 52 -89.3822 53 -88.6288 54 -89.4170 55 -89.4984
56 -89.3072 57 -89.2734 58 -89.0150 59 -89.0600 60 -89.4412
61 -89.4927 62 -89.5180 63 -89.7750 64 -89.8121 65 -88.0969
66 -90.4598 67 -90.2513 68 -89.3405 69 -89.8721 70 -54.0444
71 -54.2638 72 -52.8774 73 -53.4612 74 -52.8796 75 -53.3438
76 -53.1202 77 -53.1188 78 -54.8018 79 -52.7494 80 -53.0052
81 -53.3911 82 -53.2478 83 -52.9179 84 -52.9169 85 -53.1165
86 -53.2043 87 -52.3236 88 -52.5590 89 -53.6703 90 -53.1395
91 -52.8258 92 -53.4184 93 -51.9001 94 -53.3819 95 -54.2126
96 -52.9157 97 -53.4476 98 -53.1247 99 -53.3728 100 -53.3316
101 -54.4354 102 -53.1430 103 -53.1006 104 -53.1635 105 -53.3780
106 -53.3618 107 -52.6133 108 -52.8924 109 -52.7606 110 -52.5428
111 -53.1523 112 -52.4247 113 -51.6211 114 -54.5308 115 -52.8487
116 -53.7684 117 -53.2045 118 -52.6837 119 -53.3601 120 -52.9161
121 -52.8049 122 -53.1698 123 -52.6787 124 -53.1510 125 -52.6641
126 -53.6197 127 -53.4180 128 -54.1144 129 -75.3294 130 -75.0823
131 -75.3605 132 -75.4408 133 -75.0465 134 -75.3807 135 -74.9217
136 -75.2647 137 -75.7438 138 -76.5051 139 -75.1974 140 -74.9985
141 -75.5909 142 -75.5628 143 -74.6397 144 -75.7271 145 -75.9988
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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
19.125 26.687 0.002 0.011 -0.014 0.004 0.021 -0.027
26.687 37.245 0.003 0.016 -0.020 0.005 0.029 -0.038
0.002 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.969 0.001
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0.004 0.005 7.969 0.001 0.003 14.871 0.002 0.006
0.021 0.029 0.001 7.969 0.001 0.002 14.871 0.001
-0.027 -0.038 0.003 0.001 7.976 0.006 0.001 14.883
total augmentation occupancy for first ion, spin component: 1
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0.463 -0.337 0.058 -0.299 -1.339 -0.011 0.124 0.423
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5135.30796 -8276.73073 -5032.83388 655.71228 -1716.40939 954.62775
Hartree 12980.10426 10528.93765 12479.77211 421.79141 -1721.10634 464.31330
E(xc) -4964.78327 -4966.47264 -4963.52648 1.45732 0.59577 1.39343
Local -22777.71801-17250.07935-22320.66955 -1043.75503 3490.48871 -1344.56896
n-local -576.65936 -587.01204 -548.74475 -12.34937 -3.70591 6.67031
augment 253.80334 257.02578 246.29445 0.64210 -2.25945 -5.04330
Kinetic 19009.94321 19121.10235 18898.87925 -20.06770 -37.61294 -104.54146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -206.0102578 -168.6214498 -236.2213263 3.4310233 9.9904484 -27.1489290
in kB -65.1089952 -53.2923617 -74.6571232 1.0843658 3.1574547 -8.5803469
external PRESSURE = -64.3528267 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.235750000 0.000000000 0.000000000 0.058018943 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.235750000 17.150000000 17.150000000 0.058018943 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.192E+02 0.132E+02 0.277E+02 0.277E-12 0.213E-12 -.888E-12 0.193E+02 -.132E+02 -.276E+02 -.747E-02 -.139E-02 0.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68247 1.48047 17.06488 0.124393 0.048244 0.103464
4.53799 1.47319 6.59359 -0.063077 0.038563 -0.063174
16.95998 4.72420 0.68391 0.006086 0.041718 0.005096
5.36412 4.12278 5.05521 -0.037337 0.009895 -0.052528
1.70623 1.81352 9.00253 0.080450 0.012238 0.108379
4.84766 1.79509 13.46148 -0.217669 0.049129 -0.189167
1.64743 4.67019 10.61769 0.004903 -0.048310 -0.109667
4.64623 4.61708 11.98970 0.079271 -0.053300 0.035999
0.30897 7.88657 17.00275 -0.151740 0.023322 -0.010246
4.36651 7.13292 6.15168 -0.009674 -0.018801 -0.039822
1.17079 10.23030 2.23108 -0.000220 0.026846 0.001618
4.23427 9.48952 3.75432 -0.132372 -0.017238 0.087605
1.48311 6.44936 7.93800 0.133671 -0.140983 -0.001147
4.97599 6.83556 14.43006 0.061797 -0.000222 -0.057621
5.10334 9.97662 13.85897 -0.022111 -0.011108 0.008709
1.39014 13.25113 0.04932 0.028790 -0.006294 0.027432
4.51488 13.77681 7.05860 -0.022849 -0.078336 -0.084190
1.69486 15.88305 2.19787 0.054129 0.024738 -0.090986
4.15787 15.98128 4.64694 -0.002656 0.025465 0.073955
1.48573 14.58913 7.97736 -0.074543 0.106783 -0.017204
4.45984 13.02071 14.79153 -0.104765 0.016128 -0.064862
1.61889 16.18295 10.72771 -0.012059 0.048685 -0.066364
4.67255 15.86102 12.37156 0.009402 0.090933 0.090572
6.94129 2.10633 15.69832 -0.081926 -0.083766 -0.090555
10.03046 1.59594 6.54330 0.064379 0.015071 -0.076521
7.09792 5.22858 2.94583 0.035675 0.199539 -0.094312
9.79403 4.05888 4.27269 0.088050 -0.001477 0.128299
7.30755 1.45353 8.42678 -0.000659 0.042601 0.176199
9.92577 2.04072 14.62608 0.031306 -0.022743 -0.070492
7.56063 4.33736 9.99834 -0.112164 -0.010556 -0.087817
9.85374 4.37719 12.43891 0.047890 -0.134920 -0.115214
7.27093 7.00045 0.32623 -0.371873 0.007130 0.104048
10.03801 7.34638 5.66509 -0.014531 0.004798 -0.218255
7.02364 9.88747 2.02174 0.030499 -0.003634 -0.095822
9.78983 10.17028 3.88298 0.099271 -0.074232 0.112793
7.68926 6.85655 7.89794 0.028720 -0.024547 0.049621
7.68072 11.17362 11.32278 -0.053620 0.000342 -0.014285
10.31817 11.37234 12.86164 0.132807 -0.061070 0.166999
7.22346 12.18820 16.60676 0.026636 -0.011131 -0.013441
10.29687 13.24507 6.59128 0.040501 0.007296 -0.033886
7.14792 15.96840 3.34018 0.376042 -0.028364 -0.376155
10.03524 15.98201 4.69602 0.071431 0.025732 0.034494
7.50842 13.64124 8.61545 0.023494 0.039978 0.065128
10.28414 13.78654 14.77775 -0.025638 0.003101 -0.072835
7.39304 16.13713 10.61072 0.107290 0.083643 -0.182887
9.63365 16.50577 13.01499 -0.041399 -0.052499 0.122588
12.39947 1.15471 16.71689 0.046114 -0.038767 0.067450
16.05304 1.31487 7.53369 -0.091549 -0.088809 -0.085310
14.14098 3.25434 1.48665 0.036141 0.004847 0.049425
15.46211 2.99477 4.65568 -0.001419 -0.138077 -0.040567
12.98280 1.79987 8.96360 -0.035318 -0.034444 0.005105
15.53283 0.15306 15.57995 0.080764 -0.045209 0.004440
13.09303 3.87125 11.43630 0.006029 -0.097746 0.006232
15.97874 5.01571 12.26433 0.057047 0.002438 0.091064
13.33361 8.01878 16.96495 0.063958 0.092037 -0.014653
17.08121 5.51997 5.58378 0.161727 -0.133407 -0.265506
12.19661 10.55525 1.54130 -0.040772 -0.040272 -0.123488
16.87907 10.30015 5.16267 0.035083 0.081567 -0.002566
15.37210 8.17123 14.39649 -0.021436 -0.005665 -0.053948
12.42196 12.13847 11.10114 0.041423 0.065704 -0.062832
15.00617 11.27078 12.93302 -0.165505 -0.095929 0.195122
12.69488 13.57291 16.82571 0.011904 -0.006857 0.073849
16.11733 13.07404 6.80397 -0.025006 -0.016093 -0.124829
12.01521 16.26216 2.02056 0.007969 -0.009601 -0.047978
14.43324 13.41754 4.30979 0.055041 -0.042815 -0.008858
13.24627 13.25409 8.48682 -0.072379 0.017034 0.106349
15.74361 13.28109 15.27827 0.014008 -0.018297 -0.038999
13.70994 15.77228 10.68507 -0.085705 -0.028661 -0.039052
16.27071 15.95278 12.73424 -0.081491 -0.011947 0.115964
1.38199 0.57285 1.55562 -0.225310 -0.143812 -0.004966
0.91561 3.42021 0.01734 -0.219947 -0.071686 -0.147938
4.05663 5.42833 5.37798 0.134649 0.071937 -0.042371
3.24378 2.14744 7.87412 -0.067938 -0.078657 -0.076248
5.85059 5.02083 10.58318 0.020570 0.022420 0.080897
17.13295 9.12025 1.25517 0.166929 -0.093456 0.011512
2.79735 9.21307 2.49431 0.011913 0.002658 0.038463
2.84426 7.56862 7.26816 0.019696 -0.044759 0.031460
17.22541 8.39626 9.18295 0.287425 -0.264822 0.032262
4.00701 11.55525 13.55889 0.322721 0.065839 -0.083122
6.48147 10.11973 12.44470 -0.022329 0.133000 0.026266
17.03882 8.50578 15.27426 -0.075247 0.074568 0.128819
1.46586 12.03252 1.55922 -0.230921 -0.085611 -0.118838
4.85557 14.80765 14.00345 -0.287718 -0.036806 -0.118900
3.16261 15.33405 11.37093 0.016910 0.003004 0.007094
3.06844 12.98321 16.25151 -0.056505 -0.050576 -0.091340
10.54970 5.75961 4.71986 -0.251820 0.053985 -0.098333
11.58434 4.95664 11.73210 0.002421 0.037881 -0.013045
8.60687 2.91918 15.60004 0.045416 0.071435 -0.005281
10.21681 11.45615 5.57082 -0.257748 0.135153 -0.040343
5.85283 7.27762 7.40108 0.032185 0.034442 -0.049920
6.54504 6.75285 15.63517 -0.117371 -0.068463 0.085256
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12.97077 3.17081 4.80345 -0.067949 -0.083343 -0.039297
15.90154 6.68491 7.02170 -0.001843 -0.028566 -0.041891
11.07174 6.33298 8.15155 -0.050487 -0.071198 0.041703
0.67621 9.22587 8.95436 0.007492 0.052398 -0.020424
16.20436 11.86377 11.10695 0.016965 -0.036487 0.100714
10.17472 9.17289 13.40962 0.000546 0.016980 0.001305
9.17974 6.43805 16.41485 -0.064709 0.095933 0.152811
15.10448 6.92598 0.63916 0.256694 -0.173249 -0.128883
10.73067 7.71088 15.43774 -0.028251 0.065134 0.013557
12.10556 7.08709 14.47570 0.018698 0.017001 -0.047742
10.94991 5.95069 15.20474 0.030518 0.016230 0.018686
-----------------------------------------------------------------------------------
total drift: 0.016597 -0.036324 0.072103
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.5499893285 eV
energy without entropy= -2278.5746884624 energy(sigma->0) = -2278.55822237
d Force =-0.2806108E-01[-0.171E+00, 0.114E+00] d Energy =-0.2688723E-01-0.117E-02
d Force =-0.5017658E+02[-0.506E+02,-0.497E+02] d Ewald =-0.5017492E+02-0.166E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.026887 1 .order 0.028061 -0.114476 0.170599
(g-gl).g = 0.114E+00 g.g = 0.114E+00 gl.gl = 0.000E+00
g(Force) = 0.114E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.40753 (harmonic = 0.40157) maximal distance =0.00377691
next E = -2278.600282 (d E = -0.02341)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4624874E-01 (-0.3195744E+00)
number of electron 1204.0000304 magnetization
augmentation part 53.9589438 magnetization
free energy = -0.227859624470E+04 energy without entropy= -0.227862062902E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7160222E-02 (-0.1211215E-01)
number of electron 1204.0000304 magnetization
augmentation part 53.9644202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9351
0.9351
free energy = -0.227860340493E+04 energy without entropy= -0.227862774737E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2331532E-02 (-0.5444042E-03)
number of electron 1204.0000304 magnetization
augmentation part 53.9624157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
1.0280 1.7796
free energy = -0.227860107339E+04 energy without entropy= -0.227862529567E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6477429E-03 (-0.4890346E-03)
number of electron 1204.0000304 magnetization
augmentation part 53.9624426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
1.9235 0.8951 0.8951
free energy = -0.227860042565E+04 energy without entropy= -0.227862456848E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.9235922E-04 (-0.8667931E-04)
number of electron 1204.0000304 magnetization
augmentation part 53.9622663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
2.3686 1.0895 1.0895 0.7581
free energy = -0.227860033329E+04 energy without entropy= -0.227862445087E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1550380E-04 (-0.4979057E-04)
number of electron 1204.0000304 magnetization
augmentation part 53.9628021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
2.3705 1.0670 1.0670 0.8603 0.8603
free energy = -0.227860031779E+04 energy without entropy= -0.227862441089E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1177160E-04 (-0.6845668E-05)
number of electron 1204.0000304 magnetization
augmentation part 53.9623411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
2.4081 1.0187 1.0187 1.2419 1.2419 0.6743
free energy = -0.227860030602E+04 energy without entropy= -0.227862438497E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.8661140E-05 (-0.4408157E-05)
number of electron 1204.0000304 magnetization
augmentation part 53.9623411 magnetization
free energy = -0.227860029736E+04 energy without entropy= -0.227862436264E+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 -89.5349 2 -90.0248 3 -90.3252 4 -88.7244 5 -89.6902
6 -88.9371 7 -90.0660 8 -89.3064 9 -89.2840 10 -88.8861
11 -89.1055 12 -88.9171 13 -89.4550 14 -88.7755 15 -88.6204
16 -89.9196 17 -89.9719 18 -90.1847 19 -91.0650 20 -89.6594
21 -88.6875 22 -89.5404 23 -89.0615 24 -88.2458 25 -90.1714
26 -89.0955 27 -89.3334 28 -90.1141 29 -89.1616 30 -89.2109
31 -87.7359 32 -89.1779 33 -89.3704 34 -89.2221 35 -90.0468
36 -88.9035 37 -88.5965 38 -89.3247 39 -88.0207 40 -90.6975
41 -91.4073 42 -90.9963 43 -90.1660 44 -89.0362 45 -89.9161
46 -89.2418 47 -90.1649 48 -88.6002 49 -90.5322 50 -89.1837
51 -88.9297 52 -89.3714 53 -88.6161 54 -89.4161 55 -89.5073
56 -89.3155 57 -89.2758 58 -89.0208 59 -89.0778 60 -89.4461
61 -89.5067 62 -89.5215 63 -89.7699 64 -89.8227 65 -88.1061
66 -90.4637 67 -90.2543 68 -89.3459 69 -89.8700 70 -54.0669
71 -54.2828 72 -52.8833 73 -53.4656 74 -52.8943 75 -53.3555
76 -53.1274 77 -53.1194 78 -54.7864 79 -52.7608 80 -53.0092
81 -53.4009 82 -53.2706 83 -52.9310 84 -52.9000 85 -53.1275
86 -53.2276 87 -52.3085 88 -52.5373 89 -53.6919 90 -53.1347
91 -52.8413 92 -53.4192 93 -51.9134 94 -53.4067 95 -54.2339
96 -52.9075 97 -53.4555 98 -53.1372 99 -53.3949 100 -53.3214
101 -54.4288 102 -53.1685 103 -53.1155 104 -53.1741 105 -53.3981
106 -53.3741 107 -52.6080 108 -52.9074 109 -52.7621 110 -52.5567
111 -53.1639 112 -52.4405 113 -51.6313 114 -54.5513 115 -52.8614
116 -53.7739 117 -53.2102 118 -52.6906 119 -53.3805 120 -52.9126
121 -52.8150 122 -53.1832 123 -52.6872 124 -53.1576 125 -52.6694
126 -53.6312 127 -53.4208 128 -54.1074 129 -75.3331 130 -75.0721
131 -75.3265 132 -75.4500 133 -75.0821 134 -75.3970 135 -74.9409
136 -75.2454 137 -75.7257 138 -76.5223 139 -75.2070 140 -74.9654
141 -75.5892 142 -75.5776 143 -74.6478 144 -75.7047 145 -75.9996
146 -75.6793 147 -76.0017 148 -77.3071 149 -76.1078 150 -75.5580
151 -75.5412 152 -75.3644 153 -75.1450 154 -75.2395 155 -75.5558
156 -75.5561 157 -75.3077 158 -75.6478 159 -75.5942 160 -75.4472
161 -74.4193 162 -75.1792 163 -71.5783 164 -74.4482 165 -75.0170
166 -75.0059 167 -75.3430 168 -74.8657 169 -75.4156 170 -75.0398
171 -75.2702 172 -74.9174 173 -75.2731 174 -74.9462 175 -75.1723
176 -75.1524 177 -74.7132 178 -73.5568 179 -76.0847 180 -76.0213
181 -76.1207 182 -77.2635 183 -75.6513 184 -75.5466 185 -75.2070
186 -75.4260 187 -75.1156 188 -75.4058 189 -74.1957 190 -75.8554
191 -76.5188 192 -75.7348 193 -74.9260 194 -75.5120 195 -75.0483
196 -75.4276 197 -75.4968 198 -75.4327 199 -75.5186 200 -75.3859
201 -75.3137 202 -75.1485 203 -75.4974 204 -75.4486 205 -75.4449
206 -75.3775 207 -75.2021 208 -75.6402 209 -75.5859 210 -75.4032
211 -75.4440 212 -75.5381 213 -75.3999 214 -75.3526 215 -75.5319
216 -75.1863 217 -36.7891 218 -35.8407 219 -35.1801 220 -37.0008
221 -35.7862 222 -37.1153 223 -35.1867 224 -35.0832 225 -35.4753
226 -34.9512 227 -34.0229 228 -35.3175 229 -37.6187 230 -35.2635
231 -35.4532 232 -35.4416 233 -36.6788 234 -36.6770 235 -35.6249
236 -36.0438 237 -35.4311 238 -37.6702 239 -38.0035 240 -36.9448
241 -37.1909 242 -36.7253 243 -37.1049 244 -37.0361 245 -37.0523
246 -36.6029 247 -36.8237 248 -37.2432 249 -37.1087 250 -36.5893
251 -36.9181 252 -36.9264 253 -37.0987 254 -36.2202 255 -36.1693
256 -36.8916 257 -37.0170 258 -36.4742 259 -37.1589 260 -36.0888
261 -37.3577 262 -38.0871 263 -36.8758 264 -37.2536 265 -36.9964
266 -37.1284 267 -37.1816 268 -37.0302 269 -36.8535 270 -37.2262
271 -37.3143 272 -36.9672 273 -37.7498 274 -37.9534 275 -36.9909
276 -37.2021 277 -36.8377 278 -37.2456 279 -36.9739 280 -37.0723
281 -36.5187 282 -36.6339 283 -37.2531 284 -37.1082 285 -36.7577
286 -36.8416 287 -36.8442 288 -37.1260 289 -36.1979 290 -36.6481
291 -36.9022 292 -37.0184 293 -36.3813 294 -37.0900 295 -36.1189
296 -37.4134 297 -38.2444 298 -36.9230 299 -37.1217 300 -36.9389
301 -37.1413 302 -37.2915 303 -37.0288 304 -37.0164 305 -37.1906
306 -37.4263 307 -37.1814 308 -36.5875 309 -36.5668 310 -36.6811
311 -36.7856 312 -36.7385 313 -36.8061 314 -36.6108 315 -36.6378
316 -36.6741 317 -36.3390 318 -36.2018 319 -36.5311 320 -37.0812
321 -36.9793 322 -37.1507 323 -36.3571 324 -36.4493 325 -36.4274
326 -35.5706 327 -35.5473 328 -35.5502 329 -37.6978 330 -38.0742
331 -38.0436 332 -36.8654 333 -36.7208 334 -36.8524 335 -37.5908
336 -37.4537 337 -37.2007 338 -37.1579 339 -37.1451 340 -37.3088
341 -36.5263 342 -36.6028 343 -36.4867 344 -37.1741 345 -37.2317
346 -37.2625 347 -36.6759 348 -36.6924 349 -36.6531 350 -36.6894
351 -36.6067 352 -36.5541 353 -37.0140 354 -36.9628 355 -36.9326
356 -36.5539 357 -36.6502 358 -36.5185 359 -36.8760 360 -36.8931
361 -37.0239 362 -36.4668 363 -36.5442 364 -36.5320 365 -37.4046
366 -37.6195 367 -37.5361 368 -37.1465 369 -37.2144 370 -37.3369
371 -39.2403 372 -36.7381 373 -37.0391 374 -39.7720 375 -39.5764
376 -38.9634 377 -39.7769 378 -36.3670 379 -36.5279 380 -36.2326
E-fermi : 0.7499 XC(G=0): -7.1827 alpha+bet : -6.6242
Fermi energy: 0.7498620686
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6366 2.00000
2 -21.2051 2.00000
3 -20.6637 2.00000
4 -20.5280 2.00000
5 -20.5102 2.00000
6 -20.4050 2.00000
7 -20.3384 2.00000
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9 -20.2511 2.00000
10 -20.2215 2.00000
11 -20.1952 2.00000
12 -20.1638 2.00000
13 -20.1533 2.00000
14 -20.1096 2.00000
15 -20.1006 2.00000
16 -20.0755 2.00000
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19 -19.8786 2.00000
20 -19.8388 2.00000
21 -19.8079 2.00000
22 -19.7803 2.00000
23 -19.7411 2.00000
24 -19.7265 2.00000
25 -19.6993 2.00000
26 -19.6816 2.00000
27 -19.6761 2.00000
28 -19.6398 2.00000
29 -19.6238 2.00000
30 -19.6143 2.00000
31 -19.5882 2.00000
32 -19.5712 2.00000
33 -19.5273 2.00000
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35 -19.4727 2.00000
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100 -12.5687 2.00000
101 -12.5346 2.00000
102 -12.4947 2.00000
103 -12.4741 2.00000
104 -12.4312 2.00000
105 -12.4124 2.00000
106 -12.3827 2.00000
107 -12.3515 2.00000
108 -12.3260 2.00000
109 -12.3001 2.00000
110 -12.2843 2.00000
111 -12.2457 2.00000
112 -12.2313 2.00000
113 -12.2106 2.00000
114 -12.1616 2.00000
115 -12.1536 2.00000
116 -12.1205 2.00000
117 -12.1145 2.00000
118 -12.0765 2.00000
119 -12.0602 2.00000
120 -12.0060 2.00000
121 -11.9912 2.00000
122 -11.9523 2.00000
123 -11.9323 2.00000
124 -11.9297 2.00000
125 -11.8993 2.00000
126 -11.8793 2.00000
127 -11.8627 2.00000
128 -11.8438 2.00000
129 -11.8301 2.00000
130 -11.7947 2.00000
131 -11.7695 2.00000
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135 -11.6340 2.00000
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139 -11.5352 2.00000
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144 -11.3380 2.00000
145 -11.1665 2.00000
146 -11.0752 2.00000
147 -11.0642 2.00000
148 -10.6412 2.00000
149 -10.4983 2.00000
150 -10.3941 2.00000
151 -10.1504 2.00000
152 -10.1001 2.00000
153 -10.0703 2.00000
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155 -9.8389 2.00000
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158 -9.6600 2.00000
159 -9.6028 2.00000
160 -9.4946 2.00000
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165 -9.3197 2.00000
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167 -9.1960 2.00000
168 -9.1743 2.00000
169 -9.0881 2.00000
170 -9.0004 2.00000
171 -8.9756 2.00000
172 -8.9343 2.00000
173 -8.8929 2.00000
174 -8.8463 2.00000
175 -8.8135 2.00000
176 -8.7430 2.00000
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178 -8.6611 2.00000
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180 -8.4649 2.00000
181 -8.4144 2.00000
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183 -8.2862 2.00000
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248 -6.0100 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 1004.60753 1004.60753 1004.60753
Ewald -5202.21896 -8248.71293 -5023.78127 654.01540 -1716.84821 952.37789
Hartree 12966.57013 10524.98106 12471.46467 420.68506 -1719.17890 463.61134
E(xc) -4963.50694 -4965.47524 -4962.48924 1.45934 0.60105 1.39765
Local -22707.03406-17269.83106-22318.95062 -1040.95917 3488.62732 -1341.71202
n-local -578.55175 -583.08307 -546.05935 -12.37373 -3.87837 6.57815
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Kinetic 19006.15792 19112.88421 18892.21775 -20.13474 -37.35793 -104.56827
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -219.8366322 -167.8450117 -236.8195752 3.3316140 9.7127906 -27.3678909
in kB -69.4787841 -53.0469705 -74.8461982 1.0529477 3.0697017 -8.6495493
external PRESSURE = -65.7906509 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
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-.193E+02 0.139E+02 0.262E+02 -.224E-11 0.625E-12 0.334E-12 0.193E+02 -.139E+02 -.261E+02 0.153E-01 0.501E-02 -.533E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68457 1.48135 17.06722 0.006295 0.001965 -0.007229
4.53591 1.47360 6.59187 0.017895 0.008409 0.011225
16.96020 4.72521 0.68431 -0.001646 -0.003708 -0.006333
5.36295 4.12240 5.05399 0.009562 0.012856 0.004065
1.70837 1.81373 9.00496 -0.012253 0.000966 -0.006460
4.84583 1.79514 13.45839 -0.049295 0.020703 -0.012346
1.64717 4.66939 10.61484 0.009356 -0.004371 0.016029
4.64863 4.61640 11.99107 -0.016870 -0.008212 -0.013953
0.30702 7.88743 17.00258 -0.020500 -0.008890 -0.000450
4.36681 7.13263 6.15077 -0.009128 -0.001871 0.002344
1.17071 10.23101 2.23063 0.001473 -0.003983 0.009197
4.23148 9.48927 3.75647 0.004010 -0.002187 -0.010020
1.48485 6.44753 7.93813 0.019234 -0.020409 -0.003355
4.97740 6.83550 14.42874 -0.005199 -0.000127 0.003362
5.10345 9.97638 13.85895 -0.011239 -0.000288 0.004094
1.39067 13.25103 0.05069 0.000493 -0.000685 -0.016645
4.51479 13.77565 7.05612 -0.006854 -0.008369 0.017024
1.69508 15.88345 2.19637 0.015691 0.002130 -0.007427
4.15628 15.98137 4.64946 0.030102 0.009164 -0.023399
1.48435 14.59143 7.97787 -0.002642 -0.003199 -0.018122
4.45715 13.02136 14.78991 0.013155 -0.006842 0.008006
1.61892 16.18355 10.72589 -0.005610 0.008726 0.011292
4.67175 15.86174 12.37389 0.020765 0.023914 -0.010247
6.93963 2.10504 15.69894 -0.000027 -0.007575 -0.051276
10.03211 1.59599 6.54138 -0.007766 0.005009 0.008890
7.09734 5.23126 2.94395 0.025947 0.025631 0.001270
9.79600 4.05878 4.27495 -0.005047 0.001426 0.005587
7.30730 1.45401 8.43015 0.006156 0.008911 0.003204
9.92598 2.04088 14.62460 0.008821 -0.012262 0.001158
7.55990 4.33731 9.99643 -0.030843 -0.003233 0.004628
9.85350 4.37640 12.43893 0.021979 -0.036699 -0.046996
7.26633 7.00090 0.32713 -0.051419 -0.006845 0.022231
10.03821 7.34630 5.66130 -0.010891 0.003661 -0.009840
7.02445 9.88763 2.01889 -0.004484 -0.005327 0.021111
9.79145 10.17012 3.88632 0.006780 -0.026856 -0.023160
7.68944 6.85610 7.89944 0.007977 -0.001195 -0.010047
7.67908 11.17329 11.32151 0.012639 0.006572 0.020661
10.32020 11.37116 12.86462 0.010934 -0.000698 0.005493
7.22454 12.18793 16.60755 -0.012415 0.000618 -0.022123
10.29728 13.24476 6.58921 0.008962 0.009415 0.028296
7.15076 15.96823 3.33468 0.090603 -0.007881 -0.040240
10.03813 15.98217 4.69747 -0.028620 0.007491 -0.015858
7.50914 13.64109 8.61749 -0.003213 0.019305 -0.015139
10.28360 13.78692 14.77614 0.001925 -0.006224 0.003848
7.39502 16.13809 10.60736 0.001477 0.015429 -0.004614
9.63387 16.50560 13.01752 -0.021243 -0.017797 -0.003234
12.40012 1.15403 16.71807 0.005869 -0.001632 0.004500
16.05107 1.31345 7.53157 0.003743 -0.006881 0.008222
14.14177 3.25464 1.48693 -0.000964 -0.003864 0.014706
15.46277 2.99214 4.65457 -0.014280 -0.001861 0.005797
12.98122 1.79953 8.96428 0.018058 -0.007596 -0.012694
15.53387 0.15206 15.57941 0.012084 0.002977 0.013965
13.09218 3.86969 11.43619 0.019708 -0.007816 0.004516
15.97943 5.01626 12.26727 0.008567 -0.010301 -0.022674
13.33337 8.02044 16.96529 0.031950 0.003427 -0.013015
17.08253 5.51910 5.58102 0.037493 -0.037211 -0.052488
12.19709 10.55519 1.53900 -0.026021 -0.015463 -0.002805
16.88044 10.30117 5.16307 -0.013730 0.012585 -0.010917
15.37188 8.17080 14.39468 -0.003744 0.006804 0.016864
12.42232 12.13915 11.09934 0.009065 0.012714 0.011691
15.00567 11.26901 12.93562 -0.056931 -0.002676 0.026092
12.69463 13.57263 16.82838 0.010232 0.002928 -0.024255
16.11764 13.07334 6.80118 -0.018108 0.008605 0.005396
12.01428 16.26157 2.01910 0.023218 0.008396 0.011574
14.43264 13.41657 4.30968 0.034624 0.002951 -0.001821
13.24500 13.25444 8.48919 -0.003724 0.000287 -0.006214
15.74421 13.28072 15.27628 -0.006775 -0.000292 0.026120
13.70840 15.77194 10.68358 -0.003034 -0.004501 0.014408
16.26931 15.95237 12.73705 -0.004099 0.003901 -0.010801
1.37919 0.57155 1.55523 -0.031255 -0.031008 0.005827
0.91403 3.41921 0.01592 -0.055408 -0.008471 -0.029745
4.05727 5.43001 5.37768 0.040865 -0.005502 -0.010569
3.24338 2.14709 7.87334 -0.018970 -0.024612 -0.014750
5.85043 5.02150 10.58377 0.011605 -0.004907 0.020755
17.13397 9.11929 1.25485 0.046526 -0.017672 0.010813
2.79763 9.21248 2.49440 -0.000785 0.013512 0.014109
2.84457 7.56894 7.26855 0.000798 -0.024629 0.004983
17.22727 8.39420 9.18340 0.075534 -0.064852 0.002983
4.00960 11.55651 13.55841 0.074305 0.000093 -0.023561
6.48101 10.12076 12.44481 0.000567 0.032723 0.008304
17.03929 8.50669 15.27586 -0.040352 0.011119 0.018724
1.46320 12.03162 1.55773 -0.036295 -0.015853 -0.016860
4.85231 14.80724 14.00212 -0.046064 -0.006543 -0.020412
3.16286 15.33297 11.37069 0.001467 0.023236 0.007488
3.06753 12.98282 16.25055 -0.003808 -0.012373 -0.017444
10.54739 5.76034 4.71877 -0.052855 0.006663 -0.016267
11.58426 4.95793 11.73190 0.003191 -0.010766 -0.001181
8.60763 2.92115 15.60055 0.002624 -0.011522 -0.012268
10.21375 11.45763 5.56972 -0.038647 0.023659 0.006384
5.85316 7.27797 7.40083 0.005972 0.006924 -0.015157
6.54390 6.75244 15.63613 -0.022942 -0.018891 0.014872
6.93354 12.26256 9.86707 0.029438 -0.011759 -0.010489
8.87090 12.88139 15.55154 0.010217 0.018109 -0.000583
15.93372 1.43825 5.61547 -0.027687 0.044040 0.024050
15.37655 2.54631 2.73563 -0.064038 -0.014095 -0.003412
14.75026 2.32072 8.42735 -0.004597 -0.000215 -0.010402
11.71887 2.01741 7.42333 -0.021891 0.006042 0.017234
12.77549 0.12820 9.91415 0.028220 0.008183 0.007305
15.48187 6.33401 13.67915 0.036593 0.017145 -0.006932
13.65142 0.37021 15.54943 0.014122 0.016749 0.009176
11.82954 6.98956 7.69503 -0.022244 0.050914 -0.015582
14.76012 9.39813 13.05973 0.061203 0.027294 -0.000089
11.85315 11.93667 0.26275 0.037645 -0.023521 -0.012127
15.67782 14.27008 5.45359 -0.039334 -0.021869 0.035235
12.71592 14.64843 1.28408 -0.050496 -0.017155 -0.012393
16.49192 14.38526 13.83305 -0.027132 -0.009321 -0.024192
6.84582 4.16530 6.15082 -0.027339 -0.003269 0.005419
3.49816 2.11583 14.68852 0.070949 0.001916 0.040346
3.45971 6.39594 15.42126 0.054094 0.008999 0.038416
4.74740 9.80056 15.72458 0.064242 0.022929 0.018200
1.39694 15.81711 6.58162 0.056374 -0.054985 0.010625
7.13614 6.82856 3.85832 0.000828 -0.056144 0.040696
7.69849 10.47931 15.87044 -0.038828 0.032729 -0.044724
7.46018 15.85181 1.54726 -0.068396 -0.032004 0.085867
15.65106 16.72212 8.07462 0.063994 0.037199 0.034521
13.14546 4.75011 1.85931 0.024302 -0.006306 -0.029118
15.99568 16.00132 16.83143 -0.070638 0.038448 0.006051
13.42259 2.60316 12.77059 -0.008969 0.059419 0.014689
0.56615 6.59056 4.23800 -0.020271 -0.001716 0.055448
15.27702 9.39366 4.88027 0.032920 -0.009422 -0.002376
11.11206 13.47079 10.78063 0.037858 0.011160 0.003080
15.31843 13.01919 2.70478 -0.017707 0.027369 0.011722
12.91919 15.26652 12.30378 0.089293 0.038986 -0.006280
4.44731 11.95308 6.75192 0.020159 0.043260 0.065062
8.19061 8.20971 9.06505 -0.056679 0.015317 -0.052932
13.32559 17.02596 3.11206 -0.061935 -0.000767 0.036336
13.83076 3.77462 5.12042 0.043672 0.027952 0.018636
11.47315 6.90446 15.35897 0.020079 -0.014933 0.026740
4.69786 2.62506 5.41487 0.028656 0.003083 0.026406
5.81855 4.27610 3.44691 0.037526 0.008766 0.030266
0.36604 1.69927 8.05002 -0.018799 -0.006509 0.010098
1.83585 0.52094 10.02903 -0.020521 -0.011431 -0.003492
4.80715 3.01578 12.35675 -0.010418 0.004534 0.016168
1.54128 3.14565 9.99233 0.007262 0.008667 -0.005566
5.01256 5.61622 13.25902 -0.020553 0.004473 -0.003851
3.00891 4.80964 11.55206 0.003313 -0.009619 -0.024838
16.41559 1.39820 16.31891 0.018577 -0.029885 -0.004649
16.90989 6.26825 0.09823 0.013363 -0.000758 0.007536
4.35228 8.27319 4.90460 0.001048 0.001637 -0.007142
5.66709 9.69460 2.97602 0.025160 0.000500 -0.017818
0.96876 5.35869 6.79630 -0.017332 0.022902 0.004946
1.88520 5.69278 9.33619 -0.023025 0.002650 0.003597
4.81474 8.28769 13.59228 0.020756 0.001019 -0.001852
0.10047 7.35265 8.20254 0.021944 0.040302 0.019788
4.31689 14.65731 5.61911 0.007422 0.018708 -0.001848
1.66920 14.75345 0.95386 -0.006543 0.003560 0.009501
4.11406 0.13616 5.64807 0.022589 -0.012153 -0.014031
5.66163 16.05884 3.84734 -0.077798 -0.009767 0.052810
3.03388 15.90915 3.38698 0.034993 -0.003412 0.020068
3.11473 14.09676 7.95573 -0.015047 0.002425 -0.024379
0.24871 13.47476 7.69506 -0.006512 0.022895 -0.009887
1.13939 15.18624 9.47405 0.036304 -0.019150 0.000632
4.60979 0.32182 12.77107 0.011935 -0.019880 -0.002352
5.97057 15.72198 11.31406 -0.011459 0.019357 0.021277
17.11408 13.16092 16.34676 0.009359 -0.000121 0.005177
9.72274 2.88648 5.50098 -0.003515 0.004209 0.007277
8.44241 4.29516 3.34033 -0.010344 0.017178 0.027927
8.69212 1.34794 7.49274 -0.018948 0.009173 -0.001518
5.97357 1.23727 7.42631 0.003148 0.017586 0.006147
7.29003 0.30252 9.60919 0.000079 -0.005692 -0.003678
10.23849 2.86979 13.23616 -0.002752 0.000000 0.020366
7.26169 2.90287 9.18049 0.006620 -0.025918 -0.017384
9.22918 5.39096 13.46404 0.019611 0.006507 -0.001806
8.79329 4.11285 11.06090 0.009317 0.014185 0.013335
6.31280 1.79426 14.19722 0.000059 0.019142 0.060232
6.91563 5.68375 1.34725 0.030047 -0.015487 0.020848
9.90158 8.69240 4.67995 -0.011629 -0.000206 0.003925
7.07646 8.42593 1.17139 0.006943 0.010018 0.016502
10.97829 10.34112 2.69592 -0.009840 -0.004300 -0.005554
8.33447 10.10287 3.09575 -0.011806 -0.008697 -0.024823
8.71443 6.98011 6.58390 -0.005754 0.004076 0.025950
7.91938 5.44206 8.76660 -0.021828 0.015491 -0.000720
10.19105 10.04839 13.83028 0.000198 0.030908 -0.029967
10.92506 12.62377 13.73022 -0.048340 -0.007245 -0.011117
11.40056 10.95636 11.66301 -0.001927 0.024302 0.024057
8.86573 11.87060 12.26115 0.008452 -0.038084 -0.029778
8.89717 6.92869 0.05756 0.001391 -0.041004 -0.068345
6.91571 11.19811 1.08600 0.002095 -0.032810 0.036535
10.33436 14.61385 5.57125 -0.021587 0.010454 -0.002511
10.25321 0.20555 5.57526 -0.031740 -0.005851 -0.003001
10.75326 16.02922 3.18701 0.022022 0.010076 0.002932
8.35965 15.93006 4.36345 0.023566 0.003768 -0.024168
8.88468 13.37196 7.58771 -0.011704 0.010420 0.006804
6.05874 14.02329 7.74444 -0.023209 -0.014306 -0.003161
9.84726 15.09494 13.84213 0.011512 0.011506 -0.005615
7.87452 14.92503 9.58604 -0.038593 -0.005772 0.004053
9.40472 0.52837 14.15162 0.019933 -0.001090 -0.019551
8.46422 16.36944 11.84496 -0.011922 -0.009235 0.003972
5.83586 12.65274 15.63410 0.013645 -0.012971 0.016446
11.71020 0.18975 0.75924 0.025552 0.011648 -0.009450
13.30436 2.28664 0.49078 -0.008371 -0.016251 -0.004480
16.69936 4.08020 4.87228 -0.033117 0.045336 0.030033
12.70683 3.04298 10.03821 0.031494 0.017902 -0.000726
0.21419 5.11189 11.39244 0.002865 -0.026185 0.004694
14.60258 4.73263 11.34651 -0.009070 -0.017640 0.019240
11.24067 1.80419 15.73115 -0.005911 -0.012066 -0.012880
14.35947 7.45049 0.97635 -0.103617 0.051327 -0.002797
12.53002 9.25516 0.54459 0.028070 -0.004618 0.012737
16.52821 11.67468 6.02728 -0.008106 0.012164 0.017204
0.42774 10.55249 3.71615 -0.011011 -0.011101 0.013465
15.69625 6.13384 6.23239 0.038194 0.012295 0.030534
11.28730 7.79536 6.64739 -0.006135 -0.034721 0.037669
15.36928 11.88585 14.44122 0.000207 0.021580 -0.007203
16.36320 11.55258 12.01400 -0.058177 0.022841 -0.037162
13.74018 12.04415 12.14517 -0.012775 -0.024131 -0.015918
14.20729 8.35664 15.60270 0.005983 -0.023093 0.011965
12.27620 6.83341 16.55192 -0.009536 0.022827 -0.023526
14.66623 12.94066 7.66240 0.009629 0.010862 -0.002022
11.80749 13.33789 7.50083 0.006932 -0.001756 0.003691
13.04080 11.98849 9.54963 -0.009347 0.022055 0.010993
13.60010 14.60595 9.42810 -0.007815 -0.000280 -0.002452
15.97131 17.08579 13.95918 -0.014843 -0.001663 -0.008332
0.49267 16.24046 11.96041 -0.020133 -0.018251 -0.032652
15.24193 16.00676 11.40294 -0.026634 -0.012273 0.021715
14.28787 13.51666 16.15433 -0.009833 0.001706 -0.003268
11.62845 14.18614 15.70854 -0.013025 -0.023939 -0.005891
17.01365 4.80591 2.16386 -0.006302 -0.004871 -0.003778
1.64825 0.97204 16.06757 -0.029397 0.016710 0.000455
3.95558 10.74336 4.48993 0.023478 -0.013107 -0.012129
0.21639 8.00855 10.19212 -0.014944 0.010577 -0.032760
1.76693 7.63833 17.04661 -0.056052 0.001442 -0.010628
16.19479 8.77135 9.16793 0.017376 -0.005807 -0.016050
7.03108 0.80882 16.45130 0.000237 0.009227 -0.016332
5.96690 2.96638 16.45354 0.051011 -0.008615 -0.019807
10.77792 3.42539 3.33937 -0.041891 0.015718 0.008127
8.40824 10.11256 10.58603 -0.025799 0.011596 0.004941
7.09046 13.36328 0.41536 0.000239 -0.008266 -0.014066
10.85300 16.86951 12.27496 -0.047821 -0.017394 -0.001280
15.46386 4.13075 0.46723 0.037044 0.012255 0.006828
16.20762 3.80452 13.11002 -0.004864 0.011385 -0.016764
0.60977 9.54591 6.01758 -0.036246 0.014538 -0.019190
13.41833 10.76319 2.36462 -0.053733 -0.004828 -0.004032
12.22271 7.65926 8.47616 -0.027900 -0.015438 -0.029203
12.66541 6.37264 7.31925 -0.040852 0.005271 -0.011226
13.24040 14.29800 4.11988 0.052337 -0.018446 0.005719
0.55968 15.53753 3.09790 0.051966 0.002258 -0.001163
13.88475 12.16561 4.91188 0.015830 0.012462 -0.002847
0.92224 1.01844 2.46099 0.019618 -0.003722 -0.011017
1.88248 3.64436 0.50303 -0.023833 0.002157 0.010594
3.28697 4.96739 6.01709 0.017931 -0.011523 0.004767
2.82651 3.00578 7.30674 0.025800 -0.013345 -0.005862
6.03798 6.10578 10.70429 -0.007167 -0.015076 -0.000145
16.32607 9.78437 0.89967 0.029314 0.005125 -0.000849
2.43702 8.17377 2.62001 0.021221 0.011127 0.005121
2.26003 8.29968 6.67544 0.028683 -0.004209 -0.005010
2.93509 11.35521 13.72214 0.016211 -0.011115 0.002040
5.84823 9.61220 11.68022 0.028236 0.011468 -0.000042
0.61218 8.18294 14.59385 -0.036991 -0.003692 -0.009718
0.86651 12.59142 2.30198 0.019770 -0.004152 -0.011908
5.92804 14.88037 14.25602 -0.005357 0.012446 0.010569
2.73527 14.46190 11.90484 0.027278 0.016228 -0.000024
3.12779 11.88413 16.40342 -0.008186 0.002491 -0.005115
10.81611 6.10299 3.69766 -0.014849 0.002714 0.017578
11.37873 5.49373 10.78646 0.011964 -0.012964 0.009480
8.50879 3.90792 15.09661 0.012949 -0.030115 0.004588
11.26389 11.12049 5.67848 -0.003563 -0.008902 0.002240
5.90530 8.38294 7.51279 -0.000006 -0.005984 -0.002352
6.86373 5.69815 15.49288 -0.013767 0.000233 -0.003476
6.47063 11.45995 9.25652 0.014215 0.003118 0.006818
9.45115 11.94629 15.66481 -0.021855 -0.009698 0.004294
16.90508 1.09304 5.21527 -0.009656 -0.005830 -0.013040
15.29861 1.45132 2.66944 0.002409 0.025421 0.007087
14.65917 3.34773 8.03394 0.000521 -0.015387 0.006487
12.41188 1.81875 6.58048 -0.031378 -0.011466 -0.014313
12.03284 16.72714 9.30344 0.019638 -0.009034 -0.002509
16.00211 5.83342 14.52358 -0.020498 0.001974 -0.016121
13.43690 0.90470 14.60738 0.017506 -0.004078 0.010875
13.66890 9.21276 13.06210 0.001151 -0.001685 0.000649
11.65097 11.36065 16.48957 0.003076 0.003824 0.014015
15.23723 15.18366 5.87461 0.019287 -0.006094 -0.006481
12.47424 13.89132 2.05219 0.015906 0.006082 -0.015498
16.78658 13.56327 13.15214 -0.011070 0.002239 0.015916
2.38665 1.04144 1.51404 -0.011757 0.011710 -0.003145
1.06500 3.64909 16.09299 -0.010840 -0.000909 0.019713
3.54979 5.62512 4.41659 0.025483 -0.006673 0.008552
3.95442 2.61589 8.58464 -0.036207 -0.002113 0.015031
5.26136 4.94383 9.64860 0.033350 -0.006246 -0.007086
16.65620 8.53558 2.06320 0.017481 0.002053 -0.000813
3.29273 9.21374 1.50247 -0.024774 0.004966 0.002005
3.23015 8.15512 8.12368 -0.019472 -0.014335 -0.005350
4.10760 11.91670 12.51988 -0.004502 -0.002747 0.020345
7.20934 9.32539 12.70498 -0.021839 -0.000617 0.007010
17.13343 9.60785 15.35436 -0.006054 -0.020300 -0.000920
2.50943 12.22432 1.87449 -0.010614 0.008224 0.007065
4.36321 15.47789 14.74022 0.014860 -0.007110 -0.017037
3.60809 14.89677 10.45647 -0.032124 0.018235 0.004446
3.71548 13.36734 17.06671 -0.024192 0.002466 0.018719
11.52576 5.51504 5.17631 -0.013194 -0.009988 0.007148
11.85561 5.74691 12.45755 -0.017332 -0.012797 -0.005351
8.94829 3.10300 16.63460 -0.020773 -0.013168 -0.018559
9.67159 10.85638 6.32562 0.024042 0.003496 -0.008802
5.32272 6.97411 8.32842 0.022352 -0.004216 0.003404
7.33242 7.30491 15.08704 -0.023920 0.004249 -0.013735
6.06618 12.81787 10.27916 0.010613 0.009452 0.003936
8.33418 12.70132 14.59251 0.029125 0.008936 -0.002439
15.20325 0.65388 5.33708 0.030232 0.002926 0.006730
16.39423 2.77718 2.37522 -0.004823 0.003771 -0.014238
15.20264 2.46768 9.42949 -0.028815 -0.001898 0.000876
11.65542 3.12536 7.43497 0.000274 -0.009052 -0.003704
12.17466 0.48336 10.77599 0.016718 0.000846 0.000881
14.43361 5.97631 13.77145 0.010589 -0.011235 -0.001881
13.28577 16.49064 15.35775 0.024567 0.009692 -0.000511
15.11491 9.01839 12.08331 -0.018968 0.004687 0.019597
10.87141 12.37791 0.53161 0.006063 0.013718 0.002117
16.55927 14.55590 4.85983 -0.017949 0.001126 -0.004262
13.78924 14.84538 1.46181 0.002197 0.006577 0.008051
0.21648 14.69744 14.28951 -0.000996 0.005752 0.013259
6.52590 4.19513 7.19894 0.015830 -0.000882 -0.014229
7.41891 3.24019 6.01581 -0.026075 0.010918 -0.004040
7.53280 5.00118 5.98514 -0.031815 -0.006645 -0.002319
3.59993 3.12884 15.10677 -0.007612 -0.022151 -0.010531
2.50589 2.02672 14.22368 0.026068 -0.004262 -0.018137
3.55407 1.39952 15.51969 -0.006257 0.013510 -0.019217
3.36416 7.04391 16.30069 0.005657 -0.012518 -0.028156
2.53135 6.44583 14.83258 0.033437 0.005265 -0.012037
3.58420 5.36310 15.78669 -0.005082 0.026475 -0.014416
5.19062 8.91037 16.18589 -0.012053 0.010434 -0.005369
4.94745 10.65978 16.36712 -0.007825 -0.013051 -0.012541
3.65205 9.63689 15.68602 0.023061 -0.003420 -0.001928
0.39681 16.21336 6.39576 0.005612 0.008280 0.003815
2.08179 16.65612 6.74907 -0.020936 -0.000305 -0.002009
1.71145 15.29322 5.66516 -0.013432 0.013068 0.012396
6.26842 7.42064 3.55254 0.015528 0.010207 -0.003708
7.12148 6.73580 4.94702 0.003006 0.008733 -0.020723
8.02819 7.40555 3.58012 -0.014526 0.009898 -0.002797
7.00878 9.68445 16.14648 0.013927 0.005920 0.002146
7.81719 10.50540 14.77948 -0.003104 0.000529 0.019287
8.68019 10.19260 16.27928 -0.015904 -0.001959 0.012939
7.27751 14.79318 1.20837 0.009052 0.030951 0.014413
6.76706 16.49833 0.98957 0.023093 0.001560 0.004910
8.50167 16.11501 1.32199 -0.007778 0.011154 0.001928
16.26841 15.91489 7.68141 -0.017943 0.005586 -0.004295
15.76247 16.69183 9.16975 -0.008743 -0.001210 -0.025859
14.60038 16.49660 7.84101 0.012169 -0.001121 -0.010208
12.30880 4.40903 2.49296 0.020352 -0.004138 0.005963
13.70673 5.53394 2.38275 -0.020848 -0.011475 -0.004794
12.71619 5.17698 0.93851 0.024682 -0.014363 0.019024
17.05689 15.73029 16.79474 -0.005343 -0.011288 -0.007145
15.38358 15.09948 16.85690 0.021621 -0.000662 -0.003633
15.83033 16.50918 0.64843 0.008573 -0.014665 -0.022020
14.34905 2.04245 12.57681 -0.021323 -0.011083 -0.003413
13.52157 3.09342 13.75234 -0.003835 -0.012721 -0.023636
12.56785 1.91582 12.82538 0.020388 -0.006733 -0.002011
0.94615 7.53833 4.64608 -0.019573 -0.016716 -0.004990
1.40077 6.08193 3.73379 -0.023917 -0.009910 0.001557
17.03394 6.82505 3.48735 0.022045 -0.002283 -0.003315
14.65324 9.90553 4.13177 0.031626 0.003983 0.005314
15.44439 8.36352 4.53460 -0.001204 0.029463 0.006677
14.69373 9.33601 5.81274 0.035722 0.011779 -0.010586
11.41613 14.37589 10.25334 -0.002714 -0.011757 0.006594
10.44848 12.91498 10.09606 0.025949 -0.006407 -0.005216
10.49920 13.75690 11.63863 0.031009 -0.001925 -0.002959
15.77899 13.91740 2.26555 -0.024302 -0.012513 0.007846
16.12743 12.31136 2.93390 -0.019945 -0.006154 0.001357
14.67345 12.55159 1.95160 0.020080 0.001454 0.002067
13.48442 14.41698 12.71447 -0.029052 0.008299 -0.003876
13.09682 16.12761 12.96867 -0.010176 -0.018338 -0.014011
11.86275 15.03016 12.34878 0.003588 -0.002212 -0.011760
3.49306 11.65037 6.30361 0.018117 0.002383 -0.012302
5.27004 11.59772 6.11814 -0.019764 0.004545 -0.008165
4.52825 11.45671 7.73304 -0.003085 0.007776 -0.025931
9.22158 8.06459 9.42040 -0.016318 -0.010777 0.003366
8.13739 9.19703 8.58272 0.003181 -0.025481 0.011765
7.53609 8.22692 9.94820 0.023244 -0.003491 -0.000963
13.42398 16.44613 4.04067 -0.004779 0.011147 -0.027831
14.30581 17.02634 2.61720 -0.025760 -0.003941 -0.017479
13.04958 0.90644 3.38258 0.015600 -0.022937 -0.011637
13.75428 3.95096 6.20046 0.007031 -0.010735 -0.026526
13.75544 4.75779 4.63275 0.006332 -0.027202 0.010222
12.96789 3.16969 4.80280 0.033017 -0.010127 -0.002093
15.90139 6.68508 7.02203 0.002127 -0.015323 -0.024063
11.06951 6.33184 8.15228 0.026495 -0.004971 0.001481
0.67794 9.22700 8.95408 -0.033281 -0.002384 -0.002488
16.20444 11.86389 11.10678 0.005087 -0.017116 0.044031
10.17471 9.17280 13.40962 0.000367 0.008598 0.000352
9.18048 6.43796 16.41457 -0.041418 0.041100 0.068192
15.10763 6.92363 0.63844 0.036153 -0.019795 -0.036400
10.72863 7.71210 15.43756 0.031107 0.000721 0.009248
12.10707 7.08731 14.47448 -0.024203 0.002122 0.006158
10.94889 5.95006 15.20433 0.033768 0.019815 0.015931
-----------------------------------------------------------------------------------
total drift: 0.017879 -0.033793 0.070898
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.6002973557 eV
energy without entropy= -2278.6243626411 energy(sigma->0) = -2278.60831912
d Force = 0.5065338E-01[ 0.232E-03, 0.101E+00] d Energy = 0.5030803E-01 0.345E-03
d Force = 0.2984095E+02[ 0.297E+02, 0.300E+02] d Ewald = 0.2984060E+02 0.346E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5343277E-02 (-0.2103326E+00)
number of electron 1204.0000306 magnetization
augmentation part 53.9909121 magnetization
free energy = -0.227860564929E+04 energy without entropy= -0.227862955903E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3931673E-02 (-0.5707864E-02)
number of electron 1204.0000306 magnetization
augmentation part 53.9855439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
0.9172
free energy = -0.227860958097E+04 energy without entropy= -0.227863344663E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7846975E-03 (-0.2465924E-03)
number of electron 1204.0000306 magnetization
augmentation part 53.9856863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1192 1.4005
free energy = -0.227860879627E+04 energy without entropy= -0.227863266857E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1871759E-03 (-0.1435039E-03)
number of electron 1204.0000306 magnetization
augmentation part 53.9872680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
1.8326 0.9160 0.9160
free energy = -0.227860860909E+04 energy without entropy= -0.227863244599E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.2229090E-04 (-0.2223274E-04)
number of electron 1204.0000306 magnetization
augmentation part 53.9864617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
2.3512 1.0467 1.0467 0.8244
free energy = -0.227860858680E+04 energy without entropy= -0.227863241287E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1129825E-05 (-0.1265713E-04)
number of electron 1204.0000306 magnetization
augmentation part 53.9864546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
2.4004 1.0649 1.0649 0.9337 0.9337
free energy = -0.227860858567E+04 energy without entropy= -0.227863239890E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.5000678E-05 (-0.2064281E-05)
number of electron 1204.0000306 magnetization
augmentation part 53.9864546 magnetization
free energy = -0.227860858067E+04 energy without entropy= -0.227863238691E+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 -89.5373 2 -90.0182 3 -90.3283 4 -88.7185 5 -89.6938
6 -88.9459 7 -90.0710 8 -89.3151 9 -89.2855 10 -88.8855
11 -89.1076 12 -88.9196 13 -89.4506 14 -88.7737 15 -88.6170
16 -89.9238 17 -89.9605 18 -90.1825 19 -91.0307 20 -89.6492
21 -88.6905 22 -89.5371 23 -89.0573 24 -88.2319 25 -90.1734
26 -89.0902 27 -89.3311 28 -90.1121 29 -89.1524 30 -89.2179
31 -87.7288 32 -89.1780 33 -89.3732 34 -89.2097 35 -90.0479
36 -88.8989 37 -88.5876 38 -89.3136 39 -88.0250 40 -90.6975
41 -91.4289 42 -90.9969 43 -90.1628 44 -89.0364 45 -89.9172
46 -89.2357 47 -90.1617 48 -88.6024 49 -90.5399 50 -89.1909
51 -88.9318 52 -89.3741 53 -88.6110 54 -89.4173 55 -89.4940
56 -89.3071 57 -89.2713 58 -89.0134 59 -89.0749 60 -89.4427
61 -89.5033 62 -89.5254 63 -89.7655 64 -89.8219 65 -88.0997
66 -90.4641 67 -90.2602 68 -89.3416 69 -89.8686 70 -54.0658
71 -54.2860 72 -52.8817 73 -53.4636 74 -52.9005 75 -53.3578
76 -53.1300 77 -53.1177 78 -54.7707 79 -52.7586 80 -52.9994
81 -53.4006 82 -53.2681 83 -52.9263 84 -52.8957 85 -53.1316
86 -53.2254 87 -52.3018 88 -52.5275 89 -53.6833 90 -53.1299
91 -52.8356 92 -53.4081 93 -51.9132 94 -53.4095 95 -54.2413
96 -52.9101 97 -53.4578 98 -53.1355 99 -53.3885 100 -53.3212
101 -54.4198 102 -53.1635 103 -53.1108 104 -53.1703 105 -53.3963
106 -53.3689 107 -52.6030 108 -52.9124 109 -52.7625 110 -52.5541
111 -53.1501 112 -52.4369 113 -51.6302 114 -54.5598 115 -52.8593
116 -53.7793 117 -53.2118 118 -52.6827 119 -53.3773 120 -52.9081
121 -52.8109 122 -53.1808 123 -52.6822 124 -53.1452 125 -52.6594
126 -53.6317 127 -53.4221 128 -54.0913 129 -75.3263 130 -75.0691
131 -75.3405 132 -75.4463 133 -75.0931 134 -75.3950 135 -74.9380
136 -75.2690 137 -75.7386 138 -76.5316 139 -75.2043 140 -74.9765
141 -75.5871 142 -75.5738 143 -74.6489 144 -75.6991 145 -75.9677
146 -75.6791 147 -75.9754 148 -77.2940 149 -76.0962 150 -75.5556
151 -75.5410 152 -75.3503 153 -75.1477 154 -75.2502 155 -75.5674
156 -75.5538 157 -75.3144 158 -75.6576 159 -75.6002 160 -75.4429
161 -74.4091 162 -75.1800 163 -71.5568 164 -74.4512 165 -75.0208
166 -75.0083 167 -75.3456 168 -74.8607 169 -75.4276 170 -75.0455
171 -75.2759 172 -74.9144 173 -75.2689 174 -74.9467 175 -75.1732
176 -75.1586 177 -74.7126 178 -73.5449 179 -76.0767 180 -76.0173
181 -76.1199 182 -77.3000 183 -75.6560 184 -75.5478 185 -75.2026
186 -75.4233 187 -75.1085 188 -75.4139 189 -74.2108 190 -75.8537
191 -76.5220 192 -75.7488 193 -74.9208 194 -75.5232 195 -75.0589
196 -75.4281 197 -75.5073 198 -75.4190 199 -75.5101 200 -75.3869
201 -75.3027 202 -75.1567 203 -75.4969 204 -75.4406 205 -75.4542
206 -75.3853 207 -75.1973 208 -75.6489 209 -75.5943 210 -75.3972
211 -75.4368 212 -75.5336 213 -75.4117 214 -75.3562 215 -75.5474
216 -75.1987 217 -36.7929 218 -35.8565 219 -35.1798 220 -37.0157
221 -35.8048 222 -37.0889 223 -35.1727 224 -35.0740 225 -35.4867
226 -34.9454 227 -34.0297 228 -35.3210 229 -37.6272 230 -35.2631
231 -35.4485 232 -35.4446 233 -36.6887 234 -36.6732 235 -35.6278
236 -36.0527 237 -35.4251 238 -37.6808 239 -38.0089 240 -36.9458
241 -37.1957 242 -36.7358 243 -37.1094 244 -37.0428 245 -37.0545
246 -36.6006 247 -36.8214 248 -37.2473 249 -37.1171 250 -36.5913
251 -36.9183 252 -36.9346 253 -37.1052 254 -36.2172 255 -36.1666
256 -36.8885 257 -37.0163 258 -36.4746 259 -37.1539 260 -36.0926
261 -37.3612 262 -38.1061 263 -36.8845 264 -37.2572 265 -36.9971
266 -37.1347 267 -37.1844 268 -37.0279 269 -36.8583 270 -37.2366
271 -37.3199 272 -36.9699 273 -37.7551 274 -37.9721 275 -36.9962
276 -37.2034 277 -36.8461 278 -37.2553 279 -36.9812 280 -37.0759
281 -36.5318 282 -36.6313 283 -37.2629 284 -37.1125 285 -36.7630
286 -36.8424 287 -36.8504 288 -37.1260 289 -36.1935 290 -36.6459
291 -36.9073 292 -37.0163 293 -36.3776 294 -37.0819 295 -36.1276
296 -37.4242 297 -38.2508 298 -36.9309 299 -37.1283 300 -36.9431
301 -37.1412 302 -37.2928 303 -37.0368 304 -37.0135 305 -37.1873
306 -37.4273 307 -37.1786 308 -36.5962 309 -36.5733 310 -36.6864
311 -36.8085 312 -36.7407 313 -36.8299 314 -36.6328 315 -36.6390
316 -36.6910 317 -36.3518 318 -36.2233 319 -36.5352 320 -37.0655
321 -36.9780 322 -37.1571 323 -36.3571 324 -36.4703 325 -36.4286
326 -35.5764 327 -35.5680 328 -35.5483 329 -37.7247 330 -38.0901
331 -38.0451 332 -36.8726 333 -36.7422 334 -36.8480 335 -37.6034
336 -37.4698 337 -37.2213 338 -37.1544 339 -37.1620 340 -37.3310
341 -36.5258 342 -36.6191 343 -36.4867 344 -37.1873 345 -37.2351
346 -37.2689 347 -36.6801 348 -36.7055 349 -36.6590 350 -36.6973
351 -36.6062 352 -36.5568 353 -37.0288 354 -36.9675 355 -36.9411
356 -36.5713 357 -36.6714 358 -36.5012 359 -36.8664 360 -36.8875
361 -37.0367 362 -36.4577 363 -36.5583 364 -36.5330 365 -37.4254
366 -37.6197 367 -37.5585 368 -37.1649 369 -37.2319 370 -37.3414
371 -39.2624 372 -36.7347 373 -37.0382 374 -39.8121 375 -39.5694
376 -39.0374 377 -39.7322 378 -36.3588 379 -36.5225 380 -36.2305
E-fermi : 0.7731 XC(G=0): -7.1812 alpha+bet : -6.6242
Fermi energy: 0.7730929020
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6492 2.00000
2 -21.2167 2.00000
3 -20.6716 2.00000
4 -20.5311 2.00000
5 -20.5161 2.00000
6 -20.4001 2.00000
7 -20.3452 2.00000
8 -20.2817 2.00000
9 -20.2411 2.00000
10 -20.2210 2.00000
11 -20.1987 2.00000
12 -20.1699 2.00000
13 -20.1599 2.00000
14 -20.1218 2.00000
15 -20.1179 2.00000
16 -20.0762 2.00000
17 -20.0235 2.00000
18 -19.9238 2.00000
19 -19.8764 2.00000
20 -19.8372 2.00000
21 -19.8108 2.00000
22 -19.7825 2.00000
23 -19.7478 2.00000
24 -19.7334 2.00000
25 -19.7037 2.00000
26 -19.6846 2.00000
27 -19.6781 2.00000
28 -19.6425 2.00000
29 -19.6354 2.00000
30 -19.6197 2.00000
31 -19.5888 2.00000
32 -19.5681 2.00000
33 -19.5398 2.00000
34 -19.4921 2.00000
35 -19.4791 2.00000
36 -19.4625 2.00000
37 -19.4383 2.00000
38 -19.4124 2.00000
39 -19.3606 2.00000
40 -19.3423 2.00000
41 -19.3207 2.00000
42 -19.3121 2.00000
43 -19.2971 2.00000
44 -19.2869 2.00000
45 -19.2431 2.00000
46 -19.2345 2.00000
47 -19.2036 2.00000
48 -19.1991 2.00000
49 -19.1908 2.00000
50 -19.1568 2.00000
51 -19.1530 2.00000
52 -19.1302 2.00000
53 -19.1202 2.00000
54 -19.0980 2.00000
55 -19.0696 2.00000
56 -19.0594 2.00000
57 -19.0393 2.00000
58 -19.0377 2.00000
59 -19.0155 2.00000
60 -18.9866 2.00000
61 -18.9720 2.00000
62 -18.9670 2.00000
63 -18.9571 2.00000
64 -18.9432 2.00000
65 -18.9094 2.00000
66 -18.8790 2.00000
67 -18.8733 2.00000
68 -18.8673 2.00000
69 -18.8608 2.00000
70 -18.8099 2.00000
71 -18.7990 2.00000
72 -18.7919 2.00000
73 -18.7746 2.00000
74 -18.7469 2.00000
75 -18.7199 2.00000
76 -18.6846 2.00000
77 -18.6681 2.00000
78 -18.6436 2.00000
79 -18.6335 2.00000
80 -18.5895 2.00000
81 -18.5068 2.00000
82 -18.3777 2.00000
83 -18.3543 2.00000
84 -18.3087 2.00000
85 -18.0677 2.00000
86 -17.9815 2.00000
87 -17.1937 2.00000
88 -15.1619 2.00000
89 -13.6356 2.00000
90 -13.5726 2.00000
91 -13.2505 2.00000
92 -13.0674 2.00000
93 -12.9690 2.00000
94 -12.8631 2.00000
95 -12.7902 2.00000
96 -12.7599 2.00000
97 -12.7371 2.00000
98 -12.6891 2.00000
99 -12.6397 2.00000
100 -12.5761 2.00000
101 -12.5438 2.00000
102 -12.4996 2.00000
103 -12.4843 2.00000
104 -12.4378 2.00000
105 -12.4152 2.00000
106 -12.3871 2.00000
107 -12.3560 2.00000
108 -12.3277 2.00000
109 -12.3001 2.00000
110 -12.2879 2.00000
111 -12.2484 2.00000
112 -12.2341 2.00000
113 -12.2136 2.00000
114 -12.1650 2.00000
115 -12.1580 2.00000
116 -12.1280 2.00000
117 -12.1181 2.00000
118 -12.0856 2.00000
119 -12.0664 2.00000
120 -12.0213 2.00000
121 -11.9973 2.00000
122 -11.9570 2.00000
123 -11.9364 2.00000
124 -11.9338 2.00000
125 -11.9026 2.00000
126 -11.8858 2.00000
127 -11.8675 2.00000
128 -11.8506 2.00000
129 -11.8419 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
19.127 26.690 0.002 0.011 -0.014 0.004 0.021 -0.027
26.690 37.248 0.003 0.016 -0.020 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.011 0.016 0.001 4.274 0.000 0.001 7.970 0.001
-0.014 -0.020 0.002 0.000 4.277 0.003 0.001 7.976
0.004 0.006 7.969 0.001 0.003 14.871 0.002 0.006
0.021 0.030 0.001 7.970 0.001 0.002 14.872 0.001
-0.027 -0.037 0.003 0.001 7.976 0.006 0.001 14.884
total augmentation occupancy for first ion, spin component: 1
7.431 -3.296 0.128 -0.999 -1.044 -0.052 0.391 0.449
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0.391 -0.210 -0.023 -0.924 -0.289 0.004 0.254 0.122
0.449 -0.329 0.059 -0.293 -1.324 -0.011 0.122 0.417
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5185.12228 -8248.25333 -5009.13948 657.82594 -1718.97613 955.36828
Hartree 12977.27078 10532.88255 12481.87910 422.96999 -1720.68868 464.09219
E(xc) -4964.34086 -4966.20759 -4963.25336 1.45579 0.60300 1.39163
Local -22735.34397-17278.21229-22342.62053 -1046.85064 3492.32987 -1344.97677
n-local -578.24217 -584.49184 -546.68393 -12.31372 -3.94834 6.74435
augment 254.13600 256.91838 246.19802 0.63259 -2.25094 -5.06057
Kinetic 19011.20353 19116.91988 18895.39891 -20.23614 -37.31881 -104.57778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -215.8314390 -165.8367146 -233.6137429 3.4838135 9.7499717 -27.0186704
in kB -68.2129535 -52.4122535 -73.8330034 1.1010500 3.0814527 -8.5391791
external PRESSURE = -64.8194034 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.235750000 0.000000000 0.000000000 0.058018943 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.235750000 17.150000000 17.150000000 0.058018943 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.908E+01 0.402E+02 0.129E+02 -.835E+01 -.454E+02 -.146E+02 -.723E+00 0.513E+01 0.166E+01 -.499E-04 -.227E-03 -.527E-03
0.362E+02 0.977E+01 -.464E+02 -.391E+02 -.101E+02 0.509E+02 0.293E+01 0.310E+00 -.453E+01 -.228E-03 -.132E-03 -.476E-03
0.849E+01 -.408E+02 0.303E+02 -.702E+01 0.455E+02 -.330E+02 -.146E+01 -.467E+01 0.270E+01 0.523E-06 -.535E-04 -.389E-04
0.399E+02 0.330E+02 0.436E+02 -.432E+02 -.356E+02 -.469E+02 0.331E+01 0.260E+01 0.332E+01 0.271E-03 0.272E-03 -.490E-04
0.341E+02 -.172E+02 -.137E+02 -.373E+02 0.187E+02 0.181E+02 0.322E+01 -.149E+01 -.439E+01 0.143E-03 0.534E-04 0.940E-04
-.252E+02 -.359E+02 0.107E+02 0.275E+02 0.402E+02 -.129E+02 -.229E+01 -.435E+01 0.220E+01 -.276E-03 0.339E-04 -.345E-03
-.281E+02 0.264E+02 -.371E+01 0.321E+02 -.299E+02 0.480E+01 -.400E+01 0.354E+01 -.109E+01 -.162E-03 -.603E-04 -.459E-03
0.181E+02 0.288E+02 0.214E+02 -.213E+02 -.312E+02 -.252E+02 0.318E+01 0.238E+01 0.379E+01 0.116E-03 0.145E-03 -.290E-03
-.271E+02 0.291E+02 -.256E+02 0.298E+02 -.333E+02 0.277E+02 -.270E+01 0.426E+01 -.209E+01 -.825E-04 0.982E-04 0.153E-03
-.399E+01 -.432E+02 -.338E+02 0.478E+01 0.474E+02 0.371E+02 -.775E+00 -.415E+01 -.330E+01 0.232E-03 -.451E-03 -.729E-04
0.343E+02 -.366E+01 -.304E+01 -.398E+02 0.240E+01 0.331E+01 0.559E+01 0.127E+01 -.281E+00 0.820E-04 -.250E-03 0.742E-04
0.428E+02 0.299E+02 0.158E+02 -.476E+02 -.315E+02 -.180E+02 0.475E+01 0.157E+01 0.227E+01 0.125E-03 -.502E-03 -.241E-03
-.347E+02 0.279E+02 0.278E+02 0.388E+02 -.297E+02 -.310E+02 -.406E+01 0.182E+01 0.321E+01 0.425E-03 -.403E-03 -.299E-03
0.583E+01 0.471E+02 -.483E+02 -.547E+01 -.496E+02 0.531E+02 -.358E+00 0.249E+01 -.474E+01 0.216E-03 -.172E-03 -.695E-04
-.534E+02 -.835E+01 -.297E+02 0.584E+02 0.765E+01 0.315E+02 -.505E+01 0.681E+00 -.179E+01 -.140E-03 0.130E-03 -.621E-03
0.365E+01 -.533E+02 0.143E+02 -.385E+01 0.582E+02 -.166E+02 0.195E+00 -.488E+01 0.232E+01 0.149E-03 -.359E-03 -.274E-03
0.299E+02 -.136E+02 -.449E+02 -.331E+02 0.138E+02 0.493E+02 0.314E+01 -.113E+00 -.440E+01 -.241E-03 -.190E-03 -.449E-03
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0.878E+01 -.455E+02 -.189E+02 -.102E+02 0.506E+02 0.203E+02 0.138E+01 -.502E+01 -.136E+01 0.248E-04 0.206E-03 0.341E-04
0.108E+02 -.222E+02 -.430E+02 -.112E+02 0.231E+02 0.485E+02 0.401E+00 -.951E+00 -.541E+01 0.128E-03 -.385E-03 -.576E-03
0.101E+02 -.533E+02 0.194E+02 -.105E+02 0.582E+02 -.218E+02 0.402E+00 -.491E+01 0.231E+01 0.114E-03 -.391E-03 -.409E-03
0.345E+02 0.183E+02 0.166E+02 -.388E+02 -.212E+02 -.181E+02 0.425E+01 0.289E+01 0.150E+01 0.169E-03 -.133E-03 -.311E-03
0.233E+02 -.578E+02 -.652E+02 -.218E+02 0.623E+02 0.717E+02 -.145E+01 -.451E+01 -.645E+01 -.249E-03 -.107E-02 -.114E-02
0.824E+01 0.239E+02 -.406E+02 -.120E+02 -.273E+02 0.430E+02 0.378E+01 0.334E+01 -.239E+01 0.965E-04 0.930E-04 -.868E-03
-.340E+02 -.596E+02 -.102E+02 0.374E+02 0.639E+02 0.908E+01 -.343E+01 -.429E+01 0.114E+01 0.980E-04 -.593E-03 0.198E-03
-.226E+02 -.300E+01 0.911E+02 0.214E+02 0.574E+01 -.991E+02 0.111E+01 -.270E+01 0.785E+01 -.117E-03 -.931E-04 0.141E-02
0.227E+01 0.102E+03 0.406E+02 -.242E+01 -.110E+03 -.439E+02 0.154E+00 0.758E+01 0.333E+01 0.441E-04 0.115E-02 0.287E-04
-.299E+02 0.486E+02 0.641E+02 0.327E+02 -.529E+02 -.711E+02 -.268E+01 0.416E+01 0.679E+01 -.509E-03 0.814E-03 0.179E-02
-.578E+02 0.472E+02 0.102E+02 0.638E+02 -.514E+02 -.127E+02 -.619E+01 0.430E+01 0.253E+01 0.655E-03 -.522E-03 -.371E-05
0.372E+02 -.317E+02 0.119E+02 -.411E+02 0.358E+02 -.115E+02 0.388E+01 -.414E+01 -.386E+00 0.454E-03 0.498E-03 0.710E-03
-.207E+02 -.304E+01 0.601E+02 0.238E+02 0.395E+01 -.646E+02 -.309E+01 -.902E+00 0.449E+01 0.751E-03 0.368E-03 0.629E-03
0.189E+02 0.428E+02 0.100E+02 -.218E+02 -.478E+02 -.111E+02 0.283E+01 0.497E+01 0.104E+01 0.794E-03 0.263E-03 0.904E-03
-----------------------------------------------------------------------------------------------
-.180E+02 0.136E+02 0.268E+02 0.945E-12 0.711E-12 -.762E-12 0.180E+02 -.136E+02 -.267E+02 -.105E-01 0.248E-01 0.325E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68419 1.48116 17.06619 0.022263 0.008933 0.048157
4.53732 1.47383 6.59288 -0.025173 -0.024448 -0.037557
16.96006 4.72474 0.68391 -0.004866 0.010073 0.004993
5.36372 4.12306 5.05454 -0.003378 -0.011257 -0.013939
1.70719 1.81371 9.00394 0.018938 -0.005883 0.036812
4.84430 1.79600 13.45882 0.016997 -0.027948 -0.028089
1.64765 4.66945 10.61640 -0.019126 -0.013399 -0.061802
4.64717 4.61626 11.99005 0.027918 0.005680 0.023938
0.30675 7.88679 17.00261 -0.062353 0.015082 -0.007415
4.36633 7.13264 6.15115 0.008175 -0.006029 -0.011990
1.17080 10.23062 2.23116 -0.000402 0.009902 0.015899
4.23251 9.48926 3.75538 -0.010854 -0.008361 0.016832
1.48513 6.44723 7.93795 0.008949 -0.022114 0.000159
4.97674 6.83551 14.42929 0.038701 0.001222 -0.019854
5.10294 9.97644 13.85913 0.021354 -0.003888 -0.002095
1.39053 13.25103 0.04956 0.012091 -0.002703 0.011835
4.51453 13.77565 7.05761 -0.021855 0.030168 -0.051433
1.69568 15.88341 2.19652 0.051121 0.005303 -0.008824
4.15805 15.98173 4.64768 -0.010969 -0.006262 0.065800
1.48466 14.59059 7.97694 -0.011260 0.018322 0.020410
4.45854 13.02087 14.79075 -0.020797 0.005328 -0.026442
1.61867 16.18374 10.72694 0.003241 -0.009367 -0.040063
4.67288 15.86253 12.37273 -0.021473 -0.003580 0.023478
6.94014 2.10512 15.69657 0.019319 -0.015017 0.031496
10.03127 1.59618 6.54236 0.004799 0.000660 -0.021988
7.09862 5.23152 2.94458 0.008691 0.027280 -0.003250
9.79518 4.05887 4.27449 -0.000388 0.005924 0.052796
7.30764 1.45424 8.42924 -0.011381 -0.019240 0.038361
9.92629 2.04031 14.62511 0.006193 -0.004004 -0.018880
7.55881 4.33719 9.99722 0.000276 -0.013010 -0.024094
9.85451 4.37508 12.43692 -0.012400 0.019455 0.040902
7.26557 7.00047 0.32780 -0.045826 0.006554 0.016281
10.03769 7.34648 5.66205 -0.009579 -0.003557 -0.035062
7.02401 9.88736 2.02066 0.024895 -0.012407 -0.029483
9.79124 10.16903 3.88430 -0.002235 -0.015980 0.023469
7.68973 6.85619 7.89855 -0.021648 -0.004363 0.011975
7.68012 11.17367 11.32278 -0.038727 -0.007844 -0.024271
10.32004 11.37150 12.86393 0.015425 -0.008995 0.015831
7.22368 12.18804 16.60636 0.008854 -0.003214 -0.000378
10.29754 13.24525 6.59105 0.000242 0.014286 -0.014325
7.15374 15.96795 3.33467 -0.196655 0.006083 0.034146
10.03602 15.98244 4.69635 0.066203 0.003061 0.018233
7.50878 13.64196 8.61621 -0.015976 -0.004696 0.017971
10.28385 13.78654 14.77680 -0.019049 0.012365 -0.039165
7.39447 16.13845 10.60820 0.011148 0.013705 -0.047213
9.63290 16.50489 13.01660 -0.019381 -0.007417 0.040320
12.40017 1.15417 16.71790 0.008269 -0.005282 -0.007412
16.05183 1.31360 7.53258 -0.031075 -0.002462 -0.017562
14.14149 3.25438 1.48747 -0.018461 -0.025317 -0.015774
15.46196 2.99287 4.65516 0.006539 -0.019765 -0.009526
12.98247 1.79932 8.96353 -0.011536 0.004768 0.015670
15.53406 0.15249 15.58017 0.002321 -0.004975 -0.031238
13.09328 3.86984 11.43642 -0.014963 -0.009716 -0.002599
15.97958 5.01565 12.26540 0.013298 0.006289 0.028997
13.33481 8.02007 16.96463 -0.077854 0.049591 -0.043868
17.08372 5.51779 5.57964 0.004712 0.028175 0.014104
12.19583 10.55455 1.53959 -0.008911 -0.025684 -0.057076
16.87943 10.30139 5.16248 0.004863 0.043391 0.022445
15.37179 8.17122 14.39595 -0.005257 0.000296 -0.027532
12.42260 12.13948 11.10039 -0.000205 0.020455 -0.025753
15.00340 11.26944 12.93593 -0.007259 -0.005028 0.028798
12.69515 13.57284 16.82652 -0.006558 -0.016622 0.030351
16.11677 13.07392 6.80227 0.008574 -0.010419 -0.020975
12.01555 16.26211 2.02004 -0.022823 -0.008564 -0.036001
14.43430 13.41699 4.30964 0.011850 -0.024711 0.012040
13.24524 13.25434 8.48819 -0.010389 0.007993 0.039342
15.74374 13.28082 15.27800 0.008499 0.004392 -0.025781
13.70875 15.77185 10.68465 -0.007683 -0.002526 -0.042187
16.26957 15.95266 12.73572 -0.035628 -0.011494 0.037372
1.37873 0.57063 1.55560 -0.029150 -0.030405 -0.033933
0.91216 3.41916 0.01509 -0.034487 -0.021042 0.014646
4.05881 5.42926 5.37733 0.022800 0.019125 0.015473
3.24270 2.14615 7.87295 -0.010760 -0.032252 -0.005377
5.85098 5.02108 10.58447 -0.010427 -0.015824 0.015065
17.13563 9.11884 1.25541 0.037034 -0.013492 -0.007947
2.79751 9.21324 2.49497 0.007885 0.009828 0.012830
2.84450 7.56780 7.26864 0.009544 -0.021275 -0.005570
17.22991 8.39208 9.18339 -0.037101 0.015888 -0.032097
4.01196 11.55613 13.55756 0.033095 -0.005718 0.037371
6.48118 10.12183 12.44513 -0.003031 0.038361 0.022188
17.03743 8.50688 15.27616 -0.014533 -0.012768 0.033902
1.46248 12.03122 1.55747 -0.028401 -0.030618 -0.047788
4.85136 14.80709 14.00166 -0.030772 -0.026663 -0.040660
3.16284 15.33429 11.37108 0.008378 0.026382 0.011693
3.06765 12.98242 16.25010 -0.007559 0.000315 -0.017518
10.54586 5.76040 4.71842 -0.046915 0.004542 0.014030
11.58442 4.95707 11.73191 0.018143 -0.013697 -0.011218
8.60751 2.92006 15.59987 0.015352 -0.015698 -0.010739
10.21306 11.45818 5.57033 -0.021639 0.047446 -0.026785
5.85331 7.27815 7.40026 0.003522 -0.005445 -0.017257
6.54328 6.75176 15.63646 -0.038627 0.001311 0.014296
6.93415 12.26227 9.86680 0.048046 0.012616 -0.000398
8.87179 12.88210 15.55117 -0.015565 0.011269 0.026701
15.93308 1.43963 5.61597 -0.000943 0.042489 0.032124
15.37459 2.54610 2.73499 -0.025163 0.026794 0.021715
14.74984 2.32043 8.42703 0.013029 -0.009614 -0.012987
11.71804 2.01755 7.42369 -0.013767 -0.012744 0.018320
12.77618 0.12838 9.91447 0.046182 0.001746 -0.004725
15.48255 6.33437 13.67912 0.033702 0.035869 -0.043386
13.65243 0.37091 15.54997 0.001214 0.010488 0.008537
11.82847 6.99120 7.69426 -0.009300 -0.029254 0.001051
14.76163 9.39906 13.05972 0.022650 0.017721 0.048615
11.85394 11.93606 0.26238 0.041048 0.001479 0.013661
15.67640 14.26931 5.45467 0.011997 -0.016230 0.007178
12.71490 14.64788 1.28375 -0.035961 0.019756 -0.032890
16.49166 14.38504 13.83235 -0.044589 0.019084 0.009221
6.84443 4.16522 6.15072 -0.000269 0.004546 0.004217
3.50081 2.11578 14.68954 -0.021207 -0.002240 -0.014417
3.46200 6.39650 15.42213 -0.006457 0.000859 -0.022420
4.74931 9.80129 15.72546 0.023170 -0.003653 -0.055480
1.39883 15.81543 6.58181 -0.034027 -0.004732 0.031016
7.13622 6.82702 3.85975 0.001134 -0.007503 -0.039358
7.69738 10.48022 15.86891 -0.014910 0.030766 0.036117
7.45791 15.85095 1.55036 0.029812 0.015917 0.009205
15.65305 16.72322 8.07574 0.003554 0.027575 -0.037653
13.14625 4.74969 1.85849 0.027097 -0.027052 0.002701
15.99345 16.00236 16.83165 0.013330 0.004153 -0.037484
13.42233 2.60485 12.77114 -0.005857 0.010896 -0.039656
0.56540 6.59039 4.23980 -0.004509 -0.025616 0.001011
15.27875 9.39378 4.88022 0.000593 0.015365 -0.003851
11.11354 13.47101 10.78067 0.021387 -0.014021 0.012136
15.31787 13.01998 2.70519 -0.011575 -0.003190 0.022449
12.92233 15.26784 12.30352 -0.067005 -0.014332 -0.030821
4.44797 11.95443 6.75398 -0.005262 0.035608 -0.021094
8.18878 8.21018 9.06340 -0.005619 -0.045508 -0.013412
13.32332 17.02581 3.11296 0.014832 -0.005309 -0.022946
13.83276 3.77514 5.12087 -0.002396 -0.010621 -0.007962
11.47410 6.90415 15.36006 0.003933 0.017178 0.002341
4.69931 2.62543 5.41608 0.023630 0.006804 0.021388
5.82094 4.27693 3.44804 0.010908 -0.008799 0.031960
0.36505 1.69886 8.05062 -0.001454 0.008155 0.008424
1.83488 0.52039 10.02888 -0.023134 0.016111 -0.015483
4.80665 3.01606 12.35744 -0.017626 0.008374 0.006927
1.54168 3.14601 9.99204 0.006335 0.000848 -0.007840
5.01158 5.61636 13.25880 -0.031487 -0.002731 -0.015240
3.00934 4.80903 11.55074 0.006179 -0.002025 -0.005036
16.41738 1.39684 16.31907 -0.022044 -0.021838 -0.021399
16.91053 6.26840 0.09856 -0.000416 -0.011632 0.010819
4.35229 8.27325 4.90426 -0.000091 -0.000396 -0.006992
5.66783 9.69456 2.97531 -0.010484 -0.009731 0.014359
0.96750 5.35978 6.79604 0.016350 0.002627 0.015376
1.88407 5.69288 9.33639 -0.016196 -0.010364 0.023885
4.81584 8.28776 13.59215 0.010220 -0.002598 0.006250
0.10249 7.35387 8.20318 0.028949 -0.014090 -0.022495
4.31719 14.65820 5.61901 0.008590 -0.012901 0.032631
1.66887 14.75355 0.95425 -0.004579 -0.007458 -0.003256
4.11509 0.13571 5.64755 0.026808 0.031892 0.013859
5.65946 16.05826 3.84930 0.208998 -0.012246 -0.064322
3.03555 15.90900 3.38804 -0.014013 -0.002327 -0.032643
3.11371 14.09701 7.95439 0.004774 -0.012622 -0.007644
0.24813 13.47595 7.69429 -0.009693 0.012876 -0.001764
1.14121 15.18539 9.47414 0.033062 -0.016215 0.000154
4.61039 0.32116 12.77106 0.012793 0.046032 0.021688
5.97058 15.72321 11.31490 0.002047 0.010244 0.004349
17.11467 13.16091 16.34705 -0.012371 0.002183 -0.002224
9.72263 2.88664 5.50145 -0.005140 0.008215 0.002432
8.44209 4.29614 3.34199 -0.007675 0.001718 0.010678
8.69131 1.34850 7.49262 -0.007733 0.001877 -0.008905
5.97353 1.23828 7.42663 0.023520 0.007931 0.015589
7.29004 0.30230 9.60905 0.000173 0.002349 -0.011074
10.23839 2.86980 13.23705 0.003291 -0.003262 0.007248
7.26202 2.90185 9.17983 0.007719 0.027808 0.011916
9.23042 5.39090 13.46357 0.043513 -0.033712 -0.047315
8.79318 4.11358 11.06099 -0.004135 0.003373 -0.008250
6.31149 1.79513 14.19925 -0.041832 0.002080 -0.036843
6.91707 5.68308 1.34808 0.026374 -0.008717 0.017000
9.90100 8.69235 4.68016 -0.006875 -0.002660 0.004598
7.07679 8.42627 1.17208 0.009356 -0.021044 0.004707
10.97780 10.34092 2.69568 -0.016347 -0.010879 -0.007861
8.33455 10.10242 3.09480 -0.003865 -0.012454 -0.010041
8.71475 6.98046 6.58475 -0.003652 0.001061 0.009888
7.91824 5.44261 8.76676 -0.024003 0.000196 0.010244
10.19106 10.04981 13.82894 -0.004429 -0.018922 -0.012258
10.92254 12.62344 13.72973 -0.021454 0.021596 0.004806
11.40051 10.95792 11.66438 0.016289 0.004803 -0.006029
8.86684 11.86831 12.25990 0.003898 0.006315 -0.013078
8.89537 6.92700 0.05491 -0.081950 0.119029 0.192324
6.91584 11.19664 1.08759 0.000124 0.001482 0.002339
10.33334 14.61438 5.57113 -0.024561 0.004924 0.003017
10.25169 0.20538 5.57517 -0.036369 0.005014 0.001965
10.75456 16.02974 3.18703 -0.006694 0.007113 0.016761
8.36089 15.93029 4.36188 0.022349 0.000733 0.007485
8.88427 13.37247 7.58797 -0.004770 0.015521 0.004030
6.05751 14.02246 7.74427 0.007620 -0.000406 0.012261
9.84788 15.09534 13.84194 0.012721 -0.014706 0.010991
7.87263 14.92487 9.58632 -0.034569 0.007041 0.009566
9.40575 0.52844 14.15075 0.009169 -0.016494 -0.023086
8.46362 16.36896 11.84509 -0.021873 -0.009691 -0.000250
5.83592 12.65227 15.63460 0.020346 -0.008305 0.020506
11.71150 0.19033 0.75876 0.020569 -0.011416 0.018152
13.30407 2.28591 0.49075 0.012343 0.014570 0.015972
16.69716 4.08172 4.87348 -0.025246 -0.010968 -0.005969
12.70839 3.04375 10.03806 0.034117 -0.002661 -0.016208
0.21443 5.11046 11.39264 0.008037 -0.018516 0.002137
14.60240 4.73172 11.34784 -0.002935 -0.004442 -0.006562
11.24057 1.80341 15.73064 0.005529 -0.011965 -0.002196
14.35534 7.45233 0.97552 0.161151 -0.121934 -0.004887
12.53155 9.25462 0.54500 0.010298 0.017382 0.016818
16.52784 11.67526 6.02806 -0.009602 -0.002148 0.006030
0.42724 10.55195 3.71677 0.001886 -0.005207 -0.017994
15.69919 6.13395 6.23337 -0.006899 -0.048833 -0.065932
11.28627 7.79354 6.64863 -0.034338 0.030059 -0.026018
15.36930 11.88689 14.44095 -0.008774 0.016068 -0.000162
16.35946 11.55346 12.01304 -0.010950 -0.035945 0.137563
13.73966 12.04274 12.14444 -0.022404 -0.004701 -0.000868
14.20779 8.35546 15.60307 0.012414 -0.010412 -0.005882
12.27599 6.83497 16.55083 0.028130 0.004453 0.025935
14.66652 12.94130 7.66240 -0.009832 0.004682 0.011193
11.80781 13.33778 7.50101 0.002580 0.002034 0.000299
13.04029 11.98958 9.55023 -0.001554 0.015282 -0.000986
13.59964 14.60596 9.42801 -0.004023 0.005981 0.001307
15.97053 17.08573 13.95881 -0.009778 -0.002188 0.002001
0.49119 16.23943 11.95899 -0.006110 -0.006338 -0.026901
15.24027 16.00608 11.40401 0.013154 0.000374 0.012735
14.28734 13.51673 16.15418 0.000860 0.003801 -0.003822
11.62768 14.18474 15.70826 0.006229 -0.008598 -0.006906
17.01334 4.80566 2.16371 -0.002698 -0.005604 -0.007761
1.64660 0.97298 16.06776 -0.000368 0.005925 -0.022175
3.95673 10.74276 4.48938 0.024662 -0.006615 -0.010075
0.21570 8.00897 10.19064 0.016016 -0.025279 0.046391
1.76346 7.63849 17.04606 0.004039 -0.009262 -0.013417
16.19690 8.77070 9.16723 0.033273 -0.018463 -0.010645
7.03109 0.80917 16.45057 0.001650 0.010538 -0.019080
5.96955 2.96587 16.45251 0.038074 0.004113 -0.009199
10.77569 3.42630 3.33993 -0.020702 0.002286 -0.010806
8.40685 10.11320 10.58634 -0.017132 -0.003740 -0.002754
7.09051 13.36289 0.41467 0.000248 -0.008514 -0.010418
10.85024 16.86853 12.27511 -0.014892 -0.010163 -0.024214
15.46583 4.13138 0.46763 0.019444 0.007904 0.003207
16.20738 3.80506 13.10925 -0.003396 0.004618 -0.013392
0.60786 9.54673 6.01653 -0.022375 0.004756 -0.006407
13.41531 10.76291 2.36422 -0.026759 0.000622 0.017608
12.22131 7.65853 8.47475 -0.002240 0.028290 0.013656
12.66285 6.37326 7.31893 -0.011095 -0.003732 -0.018773
13.24326 14.29691 4.12021 0.025146 0.002931 -0.000227
0.56258 15.53772 3.09763 0.025569 -0.005669 0.020090
13.88554 12.16619 4.91174 0.016885 0.011710 -0.004792
0.92328 1.01817 2.46035 -0.001239 0.006850 0.017512
1.88032 3.64427 0.50312 -0.023684 0.000345 0.009099
3.28834 4.96709 6.01699 0.018818 -0.013320 0.003547
2.82785 3.00502 7.30650 0.012659 0.000563 -0.018371
6.03761 6.10508 10.70430 -0.000403 -0.001607 0.004790
16.32811 9.78421 0.89985 0.027779 0.006108 0.000027
2.43811 8.17436 2.62025 0.014979 0.003150 0.009501
2.26164 8.29929 6.67535 0.016684 -0.002973 -0.009937
2.93721 11.35487 13.72204 0.021565 -0.007795 0.004625
5.84986 9.61291 11.68043 0.013201 0.009826 -0.012924
0.60981 8.18294 14.59378 -0.033325 -0.007466 -0.011027
0.86766 12.59107 2.30118 -0.010335 0.014657 0.012629
5.92635 14.88089 14.25623 0.016091 0.010760 0.010585
2.73668 14.46276 11.90479 0.020189 0.009315 0.009960
3.12736 11.88420 16.40315 -0.007285 -0.011129 -0.001721
10.81533 6.10311 3.69847 -0.010984 0.010814 -0.007183
11.37933 5.49313 10.78686 0.009964 -0.009629 -0.000446
8.50944 3.90656 15.09680 0.011890 -0.011932 -0.009221
11.26243 11.12044 5.67847 0.017390 -0.009309 0.000689
5.90530 8.38267 7.51267 0.001256 0.005507 -0.002010
6.86300 5.69821 15.49274 -0.007074 -0.017289 -0.004025
6.47146 11.46023 9.25691 0.004280 -0.016016 -0.004190
9.44983 11.94608 15.66500 -0.010648 -0.012618 0.006904
16.90361 1.09307 5.21503 -0.000119 0.001812 -0.011421
15.29869 1.45233 2.66979 -0.006917 -0.019438 0.003686
14.65920 3.34711 8.03421 -0.001806 -0.000205 -0.001550
12.40996 1.81826 6.58017 -0.028005 -0.012570 -0.016152
12.03425 16.72697 9.30362 0.013559 -0.010912 -0.005533
16.00098 5.83364 14.52263 0.008033 -0.016546 0.013598
13.43774 0.90453 14.60788 0.016299 0.003645 0.001883
13.67039 9.21291 13.06213 -0.000377 -0.002233 0.005202
11.65116 11.36083 16.49022 -0.003365 -0.016412 -0.014510
15.23825 15.18328 5.87429 -0.005198 0.022221 0.009365
12.47501 13.89156 2.05149 0.001732 -0.019755 0.005262
16.78596 13.56339 13.15291 -0.001829 -0.024475 -0.004814
2.38498 1.04154 1.51393 0.010142 0.015660 -0.005808
1.06443 3.64905 16.09387 -0.007887 0.007758 -0.024171
3.55117 5.62477 4.41714 0.016444 -0.004490 -0.009607
3.95226 2.61557 8.58504 -0.029356 -0.003366 0.020770
5.26323 4.94354 9.64854 0.027944 -0.007828 -0.009842
16.65720 8.53577 2.06304 0.009693 -0.008043 0.013598
3.29139 9.21398 1.50276 -0.018940 0.008470 -0.007686
3.22914 8.15439 8.12339 -0.010720 -0.011263 0.005786
4.10741 11.91663 12.52073 0.009343 0.011787 -0.027562
7.20786 9.32576 12.70520 -0.002687 -0.009970 0.013050
17.13314 9.60698 15.35435 -0.007444 0.008328 0.003175
2.50770 12.22451 1.87450 0.015422 0.008195 0.009416
4.36401 15.47746 14.73930 -0.009665 0.013700 0.004237
3.60647 14.89769 10.45673 -0.025265 0.017766 -0.007773
3.71394 13.36729 17.06727 -0.018268 0.001775 0.019434
11.52409 5.51481 5.17626 -0.012678 -0.009688 0.008304
11.85474 5.74632 12.45732 -0.017324 -0.011108 0.002199
8.94729 3.10238 16.63372 -0.019027 -0.015277 -0.005919
9.67294 10.85673 6.32503 -0.008779 -0.022042 0.023475
5.32397 6.97397 8.32837 0.019977 -0.004429 0.002718
7.33071 7.30479 15.08673 -0.016141 0.005530 -0.010417
6.06741 12.81795 10.27906 0.002923 0.012020 0.005578
8.33576 12.70181 14.59259 0.016812 0.008842 -0.019860
15.20507 0.65434 5.33751 0.000212 -0.012258 0.003013
16.39283 2.77711 2.37490 -0.015542 0.004997 -0.010033
15.20111 2.46756 9.42938 -0.024010 -0.002134 0.008086
11.65544 3.12495 7.43480 -0.002974 0.008222 -0.002041
12.17575 0.48328 10.77577 0.003782 0.009841 0.014946
14.43535 5.97613 13.77124 -0.016697 -0.014788 -0.003999
13.28700 16.49114 15.35770 0.027523 0.014134 0.003046
15.11397 9.01867 12.08429 0.004027 -0.004836 -0.015989
10.87274 12.37816 0.53146 0.002446 0.015969 0.001333
16.55766 14.55575 4.86004 -0.020692 -0.007104 0.006485
13.78790 14.84549 1.46199 0.011531 0.005978 0.003587
0.21542 14.69743 14.28974 0.008548 0.008238 0.012923
6.52672 4.19508 7.19829 -0.000242 -0.000327 0.019903
7.41748 3.24086 6.01565 -0.014244 -0.006931 -0.009291
7.53095 5.00061 5.98509 -0.015098 0.010130 -0.006755
3.59957 3.12792 15.10636 0.006115 0.021223 0.011277
2.50823 2.02660 14.22324 0.043650 -0.003107 -0.007574
3.55379 1.40003 15.51895 0.004938 -0.021104 0.024044
3.36442 7.04343 16.29952 0.004372 0.025304 0.026143
2.53384 6.44605 14.83247 0.037013 0.008382 -0.008841
3.58394 5.36429 15.78606 0.008969 -0.010908 0.003247
5.18997 8.91100 16.18556 0.016946 -0.020576 0.015606
4.94712 10.65926 16.36656 0.011811 0.039611 0.031485
3.65452 9.63690 15.68595 0.003230 -0.001861 -0.001599
0.39830 16.21331 6.39617 0.022858 -0.008842 0.010966
2.08044 16.65576 6.74891 0.014285 0.015986 0.003365
1.71079 15.29383 5.66578 0.013911 -0.017727 -0.038893
6.26990 7.42073 3.55260 0.008362 -0.000953 0.001268
7.12164 6.73617 4.94622 0.001575 -0.000673 0.054439
8.02669 7.40557 3.58018 -0.000940 0.006920 0.001111
7.00978 9.68508 16.14646 -0.010383 -0.008184 0.002395
7.81702 10.50546 14.78027 0.001953 0.003310 -0.048565
8.67833 10.19278 16.27953 -0.013715 0.006877 0.008135
7.27792 14.79456 1.20904 -0.006888 -0.017508 0.008064
6.76852 16.49812 0.99007 -0.006072 0.011382 0.006555
8.50000 16.11525 1.32235 -0.037894 -0.002824 0.018117
16.26730 15.91543 7.68133 0.013037 -0.011431 -0.010098
15.76208 16.69181 9.16863 0.005301 -0.003102 0.047211
14.60230 16.49681 7.84076 0.019776 0.010082 -0.005074
12.31046 4.40904 2.49282 0.005455 -0.011478 0.009473
13.70551 5.53319 2.38236 0.003720 0.011372 0.009031
12.71747 5.17627 0.93944 0.001186 0.004563 -0.027176
17.05526 15.73007 16.79441 -0.024725 0.002208 -0.008143
15.38482 15.09967 16.85670 -0.013642 -0.024146 -0.000155
15.83071 16.50855 0.64746 -0.007774 0.013622 0.034693
14.34715 2.04239 12.57679 -0.000471 -0.009681 -0.004314
13.52138 3.09290 13.75133 0.002712 0.020591 0.039263
12.56952 1.91597 12.82526 -0.004260 -0.008949 -0.000091
0.94512 7.53750 4.64586 -0.003234 0.016198 0.018259
1.39898 6.08175 3.73420 -0.009375 -0.010964 0.002196
17.03550 6.82481 3.48762 -0.001388 0.000611 -0.009791
14.65503 9.90557 4.13223 0.020779 0.011205 -0.004472
15.44433 8.36481 4.53489 0.012425 -0.013666 -0.007133
14.69566 9.33658 5.81205 0.023978 0.011108 0.008154
11.41600 14.37542 10.25362 0.013539 0.018311 -0.010307
10.45011 12.91489 10.09608 0.025576 -0.007357 -0.002274
10.50094 13.75675 11.63831 0.018145 0.003158 0.010275
15.77769 13.91673 2.26598 -0.000018 0.025000 -0.009436
16.12587 12.31148 2.93384 -0.002665 -0.009480 0.005182
14.67473 12.55184 1.95197 -0.006260 -0.006588 -0.011588
13.48283 14.41759 12.71417 0.016083 -0.028448 0.017254
13.09635 16.12680 12.96803 0.012199 0.038144 0.029217
11.86438 15.03037 12.34813 0.050035 0.014964 -0.017653
3.49492 11.65080 6.30344 0.009854 0.009015 -0.003826
5.26845 11.59820 6.11818 -0.000960 0.009468 -0.004919
4.52811 11.45706 7.73191 0.004438 -0.024069 0.040899
9.21953 8.06420 9.42015 -0.017987 -0.010791 -0.007465
8.13751 9.19594 8.58319 -0.005692 0.040637 -0.021065
7.53752 8.22676 9.94783 -0.006714 -0.001015 0.014500
13.42374 16.44659 4.03947 -0.005641 -0.018294 0.023785
14.30347 17.02613 2.61681 -0.033509 -0.004994 -0.011552
13.05035 0.90537 3.38204 -0.008262 0.029803 0.007069
13.75463 3.95049 6.19935 0.008345 0.000288 0.023065
13.75574 4.75663 4.63319 0.007311 0.013473 -0.006264
12.97018 3.16960 4.80291 0.034145 -0.010069 -0.001219
15.90153 6.68438 7.02091 0.028835 0.043927 0.060983
11.07132 6.33198 8.15211 -0.003501 -0.017827 0.016482
0.67599 9.22655 8.95406 0.015933 0.029004 -0.005589
16.20464 11.86313 11.10871 -0.029021 0.042407 -0.127907
10.17473 9.17319 13.40964 0.000113 0.025641 0.008817
9.17849 6.43974 16.41756 0.048775 -0.112795 -0.184364
15.10819 6.92352 0.63711 -0.129128 0.095711 0.045495
10.73058 7.71175 15.43801 0.004371 0.014860 0.008971
12.10557 7.08733 14.47512 0.002531 0.005261 -0.020856
10.95064 5.95110 15.20514 0.006830 -0.021819 0.012515
-----------------------------------------------------------------------------------
total drift: 0.021420 -0.036221 0.071353
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.6085806718 eV
energy without entropy= -2278.6323869068 energy(sigma->0) = -2278.61651608
d Force = 0.8211376E-02[-0.411E-02, 0.205E-01] d Energy = 0.8283316E-02-0.719E-04
d Force =-0.3219778E+02[-0.322E+02,-0.322E+02] d Ewald =-0.3219779E+02 0.807E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008283 1 .order -0.008211 -0.020533 0.004110
(g-gl).g = 0.238E-01 g.g = 0.234E-01 gl.gl = 0.114E+00
g(Force) = 0.234E-01 g(Stress)= 0.000E+00 ortho =-0.392E-03
gamma = 0.20761
trial = 0.88151
opt step = 0.73661 (harmonic = 0.73449) maximal distance =0.00262029
next E = -2278.608918 (d E = -0.00862)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2469765E-03 (-0.5657670E-02)
number of electron 1204.0000305 magnetization
augmentation part 53.9816859 magnetization
free energy = -0.227860883265E+04 energy without entropy= -0.227863264780E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9988790E-04 (-0.1538202E-03)
number of electron 1204.0000305 magnetization
augmentation part 53.9826574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
0.8953
free energy = -0.227860893254E+04 energy without entropy= -0.227863274926E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2348340E-04 (-0.5901011E-05)
number of electron 1204.0000305 magnetization
augmentation part 53.9826441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
1.0978 1.4944
free energy = -0.227860890905E+04 energy without entropy= -0.227863272283E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.6352828E-05 (-0.4528444E-05)
number of electron 1204.0000305 magnetization
augmentation part 53.9826441 magnetization
free energy = -0.227860890270E+04 energy without entropy= -0.227863271806E+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 -89.5377 2 -90.0185 3 -90.3291 4 -88.7190 5 -89.6933
6 -88.9452 7 -90.0708 8 -89.3146 9 -89.2861 10 -88.8852
11 -89.1077 12 -88.9193 13 -89.4509 14 -88.7743 15 -88.6176
16 -89.9235 17 -89.9607 18 -90.1828 19 -91.0351 20 -89.6496
21 -88.6904 22 -89.5373 23 -89.0582 24 -88.2336 25 -90.1737
26 -89.0908 27 -89.3320 28 -90.1125 29 -89.1527 30 -89.2166
31 -87.7281 32 -89.1774 33 -89.3729 34 -89.2119 35 -90.0478
36 -88.8994 37 -88.5885 38 -89.3153 39 -88.0250 40 -90.6976
41 -91.4256 42 -90.9975 43 -90.1626 44 -89.0369 45 -89.9170
46 -89.2365 47 -90.1622 48 -88.6025 49 -90.5396 50 -89.1906
51 -88.9316 52 -89.3740 53 -88.6110 54 -89.4172 55 -89.4960
56 -89.3086 57 -89.2721 58 -89.0143 59 -89.0755 60 -89.4433
61 -89.5037 62 -89.5251 63 -89.7657 64 -89.8227 65 -88.1008
66 -90.4640 67 -90.2595 68 -89.3424 69 -89.8689 70 -54.0663
71 -54.2865 72 -52.8818 73 -53.4637 74 -52.8998 75 -53.3580
76 -53.1298 77 -53.1177 78 -54.7726 79 -52.7592 80 -53.0010
81 -53.4012 82 -53.2689 83 -52.9275 84 -52.8965 85 -53.1311
86 -53.2261 87 -52.3018 88 -52.5284 89 -53.6848 90 -53.1306
91 -52.8364 92 -53.4095 93 -51.9139 94 -53.4095 95 -54.2409
96 -52.9100 97 -53.4577 98 -53.1359 99 -53.3897 100 -53.3214
101 -54.4214 102 -53.1643 103 -53.1119 104 -53.1710 105 -53.3970
106 -53.3699 107 -52.6041 108 -52.9126 109 -52.7633 110 -52.5551
111 -53.1517 112 -52.4377 113 -51.6308 114 -54.5589 115 -52.8599
116 -53.7792 117 -53.2121 118 -52.6838 119 -53.3783 120 -52.9089
121 -52.8119 122 -53.1816 123 -52.6834 124 -53.1463 125 -52.6610
126 -53.6326 127 -53.4229 128 -54.0932 129 -75.3267 130 -75.0690
131 -75.3387 132 -75.4466 133 -75.0918 134 -75.3953 135 -74.9386
136 -75.2662 137 -75.7372 138 -76.5308 139 -75.2043 140 -74.9752
141 -75.5873 142 -75.5742 143 -74.6488 144 -75.6994 145 -75.9716
146 -75.6790 147 -75.9787 148 -77.2952 149 -76.0977 150 -75.5552
151 -75.5403 152 -75.3517 153 -75.1476 154 -75.2489 155 -75.5659
156 -75.5543 157 -75.3138 158 -75.6565 159 -75.5993 160 -75.4435
161 -74.4096 162 -75.1798 163 -71.5583 164 -74.4500 165 -75.0203
166 -75.0075 167 -75.3451 168 -74.8613 169 -75.4261 170 -75.0450
171 -75.2752 172 -74.9144 173 -75.2691 174 -74.9468 175 -75.1730
176 -75.1579 177 -74.7119 178 -73.5469 179 -76.0779 180 -76.0182
181 -76.1205 182 -77.2952 183 -75.6552 184 -75.5471 185 -75.2032
186 -75.4232 187 -75.1090 188 -75.4128 189 -74.2092 190 -75.8541
191 -76.5218 192 -75.7471 193 -74.9210 194 -75.5217 195 -75.0571
196 -75.4276 197 -75.5055 198 -75.4211 199 -75.5108 200 -75.3867
201 -75.3041 202 -75.1553 203 -75.4968 204 -75.4413 205 -75.4532
206 -75.3844 207 -75.1977 208 -75.6475 209 -75.5932 210 -75.3978
211 -75.4377 212 -75.5341 213 -75.4099 214 -75.3560 215 -75.5454
216 -75.1970 217 -36.7936 218 -35.8548 219 -35.1797 220 -37.0117
221 -35.8027 222 -37.0915 223 -35.1742 224 -35.0747 225 -35.4855
226 -34.9456 227 -34.0295 228 -35.3200 229 -37.6271 230 -35.2633
231 -35.4486 232 -35.4440 233 -36.6865 234 -36.6733 235 -35.6273
236 -36.0510 237 -35.4260 238 -37.6795 239 -38.0093 240 -36.9453
241 -37.1946 242 -36.7349 243 -37.1095 244 -37.0422 245 -37.0537
246 -36.6011 247 -36.8213 248 -37.2472 249 -37.1161 250 -36.5913
251 -36.9180 252 -36.9338 253 -37.1046 254 -36.2162 255 -36.1654
256 -36.8890 257 -37.0161 258 -36.4739 259 -37.1537 260 -36.0927
261 -37.3614 262 -38.1042 263 -36.8834 264 -37.2571 265 -36.9970
266 -37.1337 267 -37.1839 268 -37.0280 269 -36.8577 270 -37.2347
271 -37.3194 272 -36.9694 273 -37.7546 274 -37.9704 275 -36.9950
276 -37.2029 277 -36.8454 278 -37.2544 279 -36.9805 280 -37.0748
281 -36.5298 282 -36.6311 283 -37.2620 284 -37.1122 285 -36.7626
286 -36.8420 287 -36.8499 288 -37.1264 289 -36.1926 290 -36.6448
291 -36.9064 292 -37.0164 293 -36.3776 294 -37.0822 295 -36.1269
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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
19.127 26.690 0.002 0.011 -0.014 0.004 0.021 -0.027
26.690 37.248 0.003 0.016 -0.020 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.011 0.016 0.001 4.274 0.000 0.001 7.969 0.001
-0.014 -0.020 0.002 0.000 4.277 0.003 0.001 7.976
0.004 0.006 7.969 0.001 0.003 14.871 0.002 0.006
0.021 0.030 0.001 7.969 0.001 0.002 14.872 0.001
-0.027 -0.037 0.003 0.001 7.976 0.006 0.001 14.884
total augmentation occupancy for first ion, spin component: 1
7.426 -3.293 0.128 -0.996 -1.041 -0.052 0.390 0.448
-3.293 1.605 -0.112 0.564 0.846 0.040 -0.210 -0.328
0.128 -0.112 3.267 0.109 -0.265 -0.831 -0.023 0.059
-0.996 0.564 0.109 3.588 0.595 -0.023 -0.924 -0.293
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0.390 -0.210 -0.023 -0.924 -0.288 0.004 0.253 0.122
0.448 -0.328 0.059 -0.293 -1.322 -0.012 0.122 0.417
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5187.93732 -8248.32875 -5011.54715 657.19927 -1718.62649 954.87732
Hartree 12975.56916 10531.52653 12480.19425 422.60470 -1720.47935 464.00498
E(xc) -4964.20423 -4966.08899 -4963.12957 1.45637 0.60274 1.39267
Local -22730.75734-17276.77576-22338.75984 -1045.89163 3491.76170 -1344.43309
n-local -578.29591 -584.26156 -546.58295 -12.32462 -3.93736 6.71624
augment 254.13370 256.89421 246.19123 0.63384 -2.25096 -5.05904
Kinetic 19010.37844 19116.27129 18894.88015 -20.22095 -37.32435 -104.57361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -216.5059677 -166.1555120 -234.1463395 3.4569923 9.7459236 -27.0745394
in kB -68.4261365 -52.5130086 -74.0013291 1.0925732 3.0801733 -8.5568363
external PRESSURE = -64.9801580 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.235750000 0.000000000 0.000000000 0.058018943 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.235750000 17.150000000 17.150000000 0.058018943 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.182E+02 0.136E+02 0.267E+02 -.512E-12 -.149E-12 0.151E-11 0.183E+02 -.137E+02 -.266E+02 -.702E-02 -.547E-02 -.186E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68425 1.48119 17.06636 0.019507 0.007165 0.039267
4.53709 1.47379 6.59271 -0.018472 -0.020068 -0.030629
16.96008 4.72482 0.68398 -0.004458 0.007824 0.003042
5.36359 4.12295 5.05445 -0.001280 -0.007689 -0.010681
1.70738 1.81371 9.00411 0.014508 -0.005415 0.029308
4.84455 1.79586 13.45875 0.007302 -0.020354 -0.024757
1.64757 4.66944 10.61614 -0.015266 -0.011676 -0.050284
4.64741 4.61628 11.99022 0.021308 0.003959 0.017820
0.30679 7.88689 17.00260 -0.055376 0.011573 -0.006443
4.36641 7.13264 6.15109 0.005236 -0.005452 -0.009307
1.17078 10.23069 2.23107 -0.000068 0.007844 0.015322
4.23234 9.48926 3.75556 -0.008463 -0.007171 0.013197
1.48508 6.44728 7.93798 0.010009 -0.020732 -0.000610
4.97685 6.83551 14.42920 0.032574 0.001376 -0.015498
5.10302 9.97643 13.85910 0.016458 -0.003138 -0.001631
1.39055 13.25103 0.04974 0.010208 -0.002119 0.007436
4.51457 13.77565 7.05737 -0.019910 0.023877 -0.041007
1.69558 15.88342 2.19649 0.046148 0.004550 -0.007351
4.15776 15.98167 4.64798 -0.004440 -0.004282 0.052476
1.48461 14.59072 7.97709 -0.008789 0.014810 0.013450
4.45831 13.02095 14.79061 -0.015506 0.003275 -0.021267
1.61872 16.18371 10.72676 0.001790 -0.007310 -0.032700
4.67269 15.86240 12.37292 -0.014724 0.000411 0.017339
6.94006 2.10511 15.69696 0.017053 -0.013277 0.018161
10.03141 1.59615 6.54220 0.002722 0.001684 -0.016753
7.09841 5.23148 2.94448 0.010999 0.026991 -0.002686
9.79531 4.05885 4.27457 -0.001715 0.005536 0.044906
7.30758 1.45420 8.42939 -0.009347 -0.014414 0.032418
9.92624 2.04040 14.62503 0.006296 -0.004237 -0.016252
7.55899 4.33721 9.99709 -0.003322 -0.011129 -0.018811
9.85435 4.37530 12.43725 -0.006566 0.011228 0.028150
7.26569 7.00054 0.32769 -0.045754 0.003863 0.016696
10.03778 7.34645 5.66193 -0.009887 -0.002357 -0.030412
7.02408 9.88740 2.02037 0.020113 -0.011752 -0.021352
9.79127 10.16921 3.88464 -0.000748 -0.017471 0.015877
7.68968 6.85617 7.89869 -0.016924 -0.003375 0.008793
7.67995 11.17361 11.32257 -0.030429 -0.005557 -0.017440
10.32006 11.37144 12.86404 0.014332 -0.008571 0.013857
7.22382 12.18802 16.60656 0.005185 -0.003253 -0.003835
10.29750 13.24517 6.59075 0.001266 0.012978 -0.007142
7.15325 15.96799 3.33467 -0.151265 0.003752 0.022077
10.03637 15.98239 4.69653 0.050856 0.003394 0.013162
7.50884 13.64181 8.61642 -0.015176 -0.001329 0.012538
10.28381 13.78660 14.77669 -0.015610 0.009622 -0.032637
7.39456 16.13839 10.60807 0.009800 0.013529 -0.040517
9.63306 16.50501 13.01675 -0.019292 -0.008102 0.033584
12.40016 1.15415 16.71793 0.006852 -0.004623 -0.006634
16.05171 1.31357 7.53241 -0.025099 -0.003479 -0.012755
14.14153 3.25443 1.48738 -0.015975 -0.022027 -0.011006
15.46209 2.99275 4.65506 0.003080 -0.016568 -0.006417
12.98227 1.79935 8.96366 -0.006636 0.003056 0.011748
15.53403 0.15242 15.58005 0.003331 -0.004154 -0.024399
13.09310 3.86981 11.43638 -0.010278 -0.009042 -0.000806
15.97955 5.01575 12.26571 0.011621 0.003598 0.020502
13.33457 8.02013 16.96474 -0.060917 0.041607 -0.038921
17.08352 5.51801 5.57987 0.009834 0.018550 0.004366
12.19604 10.55466 1.53950 -0.011325 -0.024276 -0.048286
16.87960 10.30135 5.16258 0.001667 0.038194 0.017739
15.37181 8.17115 14.39574 -0.005408 0.001321 -0.020605
12.42255 12.13942 11.10022 0.001315 0.019037 -0.019840
15.00378 11.26937 12.93588 -0.014567 -0.004875 0.027246
12.69506 13.57280 16.82683 -0.003891 -0.013723 0.021739
16.11691 13.07383 6.80210 0.005224 -0.007410 -0.016415
12.01534 16.26202 2.01989 -0.015153 -0.005794 -0.028465
14.43403 13.41692 4.30964 0.015825 -0.020148 0.010013
13.24520 13.25436 8.48836 -0.008879 0.006617 0.032030
15.74382 13.28081 15.27772 0.006186 0.003738 -0.018187
13.70869 15.77187 10.68447 -0.006791 -0.002915 -0.032603
16.26953 15.95261 12.73594 -0.030398 -0.009233 0.029243
1.37880 0.57078 1.55554 -0.029620 -0.030249 -0.027490
0.91247 3.41916 0.01523 -0.038138 -0.018629 0.006919
4.05856 5.42938 5.37738 0.026486 0.014829 0.011035
3.24281 2.14630 7.87302 -0.012267 -0.031011 -0.006857
5.85089 5.02115 10.58435 -0.007068 -0.013976 0.015897
17.13536 9.11891 1.25532 0.038934 -0.014428 -0.004785
2.79753 9.21311 2.49488 0.006348 0.010423 0.012757
2.84451 7.56799 7.26863 0.008287 -0.022272 -0.003844
17.22947 8.39242 9.18339 -0.017899 0.002309 -0.026289
4.01157 11.55619 13.55770 0.040501 -0.004851 0.027023
6.48115 10.12165 12.44508 -0.002372 0.037633 0.020262
17.03774 8.50685 15.27612 -0.019055 -0.008758 0.031498
1.46260 12.03129 1.55751 -0.029747 -0.028186 -0.042569
4.85151 14.80711 14.00174 -0.033244 -0.023182 -0.037100
3.16285 15.33407 11.37102 0.007481 0.026319 0.011308
3.06763 12.98248 16.25018 -0.006830 -0.001958 -0.017550
10.54611 5.76039 4.71848 -0.048127 0.004758 0.008728
11.58440 4.95721 11.73191 0.016106 -0.013756 -0.009886
8.60753 2.92024 15.59998 0.012900 -0.015793 -0.011265
10.21317 11.45808 5.57023 -0.024488 0.043341 -0.020925
5.85328 7.27812 7.40036 0.004175 -0.003391 -0.017179
6.54338 6.75188 15.63641 -0.036755 -0.002095 0.014371
6.93405 12.26232 9.86684 0.045440 0.008509 -0.001957
8.87164 12.88198 15.55123 -0.010900 0.012508 0.021849
15.93319 1.43940 5.61589 -0.005567 0.042917 0.030433
15.37491 2.54614 2.73509 -0.031998 0.019899 0.017166
14.74991 2.32047 8.42709 0.010075 -0.008072 -0.012790
11.71818 2.01753 7.42363 -0.015332 -0.009559 0.017971
12.77606 0.12835 9.91442 0.043424 0.002742 -0.002682
15.48244 6.33431 13.67912 0.034378 0.032756 -0.037045
13.65226 0.37080 15.54988 0.003944 0.011668 0.008960
11.82864 6.99093 7.69439 -0.011665 -0.015947 -0.001624
14.76139 9.39891 13.05972 0.029399 0.019614 0.040518
11.85381 11.93616 0.26244 0.040635 -0.002790 0.009084
15.67663 14.26943 5.45449 0.002844 -0.017293 0.011793
12.71507 14.64797 1.28380 -0.038536 0.013604 -0.029302
16.49170 14.38508 13.83246 -0.041796 0.014253 0.003480
6.84466 4.16524 6.15073 -0.005189 0.003365 0.004337
3.50037 2.11579 14.68937 -0.005759 -0.001438 -0.005211
3.46162 6.39640 15.42199 0.003762 0.002138 -0.012160
4.74900 9.80117 15.72531 0.030363 0.000902 -0.042886
1.39852 15.81570 6.58178 -0.018652 -0.013544 0.027690
7.13621 6.82727 3.85952 0.001328 -0.015977 -0.025433
7.69756 10.48007 15.86916 -0.019118 0.031268 0.022185
7.45828 15.85109 1.54985 0.013604 0.007758 0.022544
15.65272 16.72304 8.07556 0.013986 0.029293 -0.025365
13.14612 4.74976 1.85862 0.026859 -0.023554 -0.002635
15.99381 16.00219 16.83161 -0.000923 0.010137 -0.029993
13.42237 2.60457 12.77105 -0.006140 0.019199 -0.030481
0.56553 6.59042 4.23951 -0.007348 -0.021861 0.010339
15.27847 9.39376 4.88023 0.006487 0.011344 -0.003752
11.11330 13.47097 10.78066 0.024707 -0.009738 0.010672
15.31796 13.01985 2.70512 -0.012668 0.002110 0.020599
12.92181 15.26763 12.30356 -0.040253 -0.005153 -0.026726
4.44786 11.95421 6.75364 -0.000796 0.037094 -0.006195
8.18908 8.21010 9.06367 -0.014496 -0.035137 -0.020536
13.32370 17.02583 3.11281 0.001664 -0.004509 -0.012741
13.83243 3.77505 5.12079 0.005718 -0.004118 -0.003492
11.47395 6.90420 15.35988 0.006541 0.011862 0.006215
4.69907 2.62537 5.41588 0.025686 0.006792 0.023134
5.82055 4.27679 3.44785 0.017529 -0.004871 0.032611
0.36521 1.69893 8.05052 -0.005601 0.005433 0.008975
1.83504 0.52048 10.02890 -0.023373 0.011333 -0.013351
4.80674 3.01601 12.35733 -0.017007 0.007843 0.008905
1.54161 3.14595 9.99209 0.006765 0.002732 -0.007241
5.01174 5.61634 13.25884 -0.030735 -0.001802 -0.013785
3.00927 4.80913 11.55096 0.006119 -0.003781 -0.008907
16.41708 1.39706 16.31904 -0.013414 -0.023762 -0.018156
16.91043 6.26837 0.09850 0.002560 -0.009961 0.010517
4.35229 8.27324 4.90432 0.000194 0.000155 -0.007635
5.66771 9.69456 2.97542 -0.003532 -0.007838 0.007976
0.96770 5.35960 6.79609 0.009480 0.006445 0.013007
1.88425 5.69287 9.33635 -0.017971 -0.008493 0.021078
4.81566 8.28775 13.59217 0.012241 -0.002158 0.004674
0.10216 7.35367 8.20307 0.029362 -0.004695 -0.015225
4.31714 14.65805 5.61903 0.008840 -0.006715 0.026456
1.66893 14.75354 0.95419 -0.005163 -0.005687 -0.001258
4.11492 0.13579 5.64763 0.027028 0.024552 0.008945
5.65981 16.05835 3.84898 0.159751 -0.012270 -0.043535
3.03528 15.90902 3.38787 -0.005214 -0.002486 -0.023897
3.11388 14.09697 7.95461 0.000569 -0.009818 -0.010908
0.24822 13.47575 7.69442 -0.010182 0.015182 -0.003797
1.14091 15.18553 9.47413 0.034893 -0.016823 0.001027
4.61029 0.32126 12.77106 0.012891 0.034703 0.017642
5.97058 15.72301 11.31476 -0.000523 0.012835 0.008186
17.11458 13.16091 16.34700 -0.008223 0.001664 -0.000681
9.72265 2.88661 5.50137 -0.004848 0.007539 0.003456
8.44214 4.29598 3.34172 -0.007768 0.004855 0.015074
8.69144 1.34841 7.49264 -0.009995 0.003447 -0.007903
5.97353 1.23812 7.42658 0.020592 0.010360 0.014462
7.29004 0.30234 9.60907 0.000244 0.000841 -0.009819
10.23840 2.86980 13.23690 0.002455 -0.003388 0.009813
7.26197 2.90201 9.17994 0.007619 0.017581 0.006227
9.23022 5.39091 13.46365 0.039446 -0.026968 -0.039853
8.79320 4.11346 11.06098 -0.002909 0.005328 -0.005717
6.31170 1.79499 14.19891 -0.036513 0.005463 -0.019650
6.91684 5.68319 1.34795 0.027911 -0.010311 0.018229
9.90110 8.69236 4.68012 -0.008021 -0.002411 0.004581
7.07673 8.42621 1.17197 0.009067 -0.014958 0.007251
10.97788 10.34095 2.69572 -0.015644 -0.009914 -0.007578
8.33453 10.10249 3.09496 -0.005218 -0.011991 -0.013319
8.71470 6.98040 6.58461 -0.003464 0.001795 0.012819
7.91843 5.44251 8.76674 -0.024636 0.003104 0.008390
10.19106 10.04957 13.82916 -0.003563 -0.008667 -0.016493
10.92296 12.62350 13.72981 -0.027912 0.016610 0.002070
11.40052 10.95767 11.66415 0.013120 0.009601 0.000216
8.86666 11.86869 12.26011 0.005800 -0.002620 -0.016423
8.89567 6.92728 0.05534 -0.070018 0.090291 0.145661
6.91582 11.19688 1.08732 0.000503 -0.004757 0.008855
10.33351 14.61429 5.57115 -0.024860 0.006693 0.001604
10.25194 0.20541 5.57519 -0.036760 0.002858 0.000890
10.75434 16.02966 3.18703 -0.000873 0.008062 0.014333
8.36069 15.93025 4.36214 0.024262 0.001487 0.001018
8.88434 13.37239 7.58793 -0.005604 0.014958 0.004276
6.05771 14.02259 7.74429 0.002406 -0.003075 0.009848
9.84778 15.09527 13.84197 0.012962 -0.010596 0.008233
7.87294 14.92490 9.58628 -0.036555 0.005147 0.009061
9.40558 0.52843 14.15089 0.011543 -0.014561 -0.023214
8.46371 16.36904 11.84507 -0.020728 -0.010037 0.000424
5.83591 12.65235 15.63452 0.019556 -0.009376 0.020350
11.71129 0.19024 0.75884 0.022450 -0.007284 0.013631
13.30412 2.28603 0.49075 0.009218 0.009360 0.013164
16.69752 4.08147 4.87329 -0.028114 -0.000713 0.000670
12.70813 3.04363 10.03809 0.034931 0.000812 -0.014344
0.21439 5.11069 11.39261 0.007810 -0.020868 0.002747
14.60243 4.73187 11.34762 -0.003115 -0.007160 -0.001295
11.24059 1.80354 15.73072 0.004262 -0.012816 -0.003648
14.35601 7.45203 0.97566 0.114297 -0.091838 -0.005360
12.53130 9.25471 0.54493 0.014642 0.013409 0.016559
16.52790 11.67516 6.02793 -0.009776 0.000544 0.008212
0.42732 10.55204 3.71667 -0.000427 -0.006646 -0.013059
15.69871 6.13393 6.23321 0.003544 -0.038744 -0.049230
11.28644 7.79384 6.64843 -0.030451 0.017749 -0.014921
15.36930 11.88672 14.44099 -0.007259 0.017763 -0.001279
16.36008 11.55331 12.01320 -0.022972 -0.025137 0.107097
13.73975 12.04298 12.14456 -0.021011 -0.008790 -0.003997
14.20771 8.35566 15.60301 0.012103 -0.013253 -0.002581
12.27602 6.83471 16.55101 0.022407 0.008829 0.017711
14.66647 12.94119 7.66240 -0.006626 0.006191 0.008951
11.80776 13.33780 7.50098 0.003374 0.001359 0.000893
13.04037 11.98940 9.55013 -0.003364 0.017441 0.001597
13.59972 14.60596 9.42803 -0.004998 0.005001 0.000716
15.97066 17.08574 13.95887 -0.011056 -0.001957 0.000284
0.49143 16.23960 11.95922 -0.009658 -0.008917 -0.028476
15.24055 16.00619 11.40383 0.005176 -0.002225 0.014814
14.28743 13.51672 16.15420 -0.001469 0.003524 -0.003733
11.62781 14.18497 15.70831 0.002328 -0.012201 -0.006947
17.01339 4.80570 2.16374 -0.003272 -0.005546 -0.007208
1.64687 0.97282 16.06773 -0.005223 0.007810 -0.018508
3.95654 10.74286 4.48947 0.024498 -0.007824 -0.010619
0.21581 8.00890 10.19089 0.010984 -0.019415 0.033090
1.76403 7.63846 17.04615 -0.005982 -0.007587 -0.012901
16.19656 8.77080 9.16734 0.031031 -0.016525 -0.011547
7.03109 0.80911 16.45069 0.001301 0.010062 -0.018697
5.96912 2.96595 16.45268 0.039968 0.002004 -0.011111
10.77605 3.42615 3.33984 -0.024189 0.004475 -0.007711
8.40708 10.11310 10.58629 -0.018487 -0.001234 -0.001398
7.09050 13.36295 0.41479 0.000299 -0.008390 -0.011137
10.85069 16.86869 12.27508 -0.020364 -0.011498 -0.020545
15.46551 4.13128 0.46756 0.022566 0.008699 0.003790
16.20742 3.80498 13.10937 -0.003479 0.005674 -0.013941
0.60818 9.54660 6.01670 -0.024694 0.006330 -0.008702
13.41581 10.76296 2.36429 -0.031237 -0.000247 0.014048
12.22154 7.65865 8.47499 -0.006668 0.020879 0.006272
12.66327 6.37316 7.31898 -0.016255 -0.002033 -0.017509
13.24279 14.29709 4.12016 0.029656 -0.000544 0.000671
0.56211 15.53769 3.09767 0.029853 -0.004282 0.016403
13.88541 12.16610 4.91176 0.016741 0.011888 -0.004517
0.92311 1.01822 2.46045 0.002300 0.005049 0.012754
1.88068 3.64428 0.50310 -0.023828 0.000614 0.009312
3.28812 4.96714 6.01700 0.018791 -0.013090 0.003759
2.82763 3.00515 7.30654 0.014895 -0.001721 -0.016345
6.03767 6.10519 10.70429 -0.001483 -0.004053 0.003993
16.32778 9.78423 0.89982 0.028184 0.005884 -0.000119
2.43793 8.17426 2.62021 0.016088 0.004545 0.008783
2.26138 8.29936 6.67536 0.018683 -0.003240 -0.009059
2.93686 11.35493 13.72206 0.020820 -0.008322 0.004127
5.84959 9.61279 11.68039 0.015736 0.010169 -0.010811
0.61020 8.18294 14.59379 -0.034078 -0.006782 -0.010815
0.86747 12.59112 2.30131 -0.005233 0.011451 0.008476
5.92663 14.88080 14.25620 0.012553 0.011097 0.010594
2.73645 14.46262 11.90480 0.021426 0.010554 0.008269
3.12743 11.88419 16.40319 -0.007417 -0.008867 -0.002317
10.81546 6.10309 3.69834 -0.011711 0.009493 -0.003125
11.37923 5.49323 10.78679 0.010362 -0.010204 0.001122
8.50933 3.90678 15.09677 0.012208 -0.014827 -0.007196
11.26267 11.12045 5.67847 0.013981 -0.009279 0.000966
5.90530 8.38271 7.51269 0.001084 0.003583 -0.002085
6.86312 5.69820 15.49276 -0.008102 -0.014426 -0.003957
6.47132 11.46018 9.25685 0.005941 -0.012903 -0.002447
9.45005 11.94612 15.66497 -0.012614 -0.012003 0.006467
16.90385 1.09306 5.21507 -0.001769 0.000559 -0.011644
15.29868 1.45216 2.66973 -0.005407 -0.011887 0.004185
14.65920 3.34721 8.03417 -0.001403 -0.002814 -0.000139
12.41028 1.81834 6.58022 -0.028614 -0.012439 -0.015909
12.03402 16.72700 9.30359 0.014597 -0.010691 -0.005076
16.00117 5.83361 14.52279 0.003337 -0.013535 0.008706
13.43760 0.90456 14.60779 0.016568 0.002438 0.003387
13.67015 9.21289 13.06213 -0.000110 -0.002197 0.004446
11.65113 11.36080 16.49011 -0.002259 -0.013154 -0.009844
15.23808 15.18334 5.87434 -0.001149 0.017467 0.006732
12.47488 13.89152 2.05161 0.004112 -0.015521 0.001779
16.78606 13.56337 13.15278 -0.003376 -0.020171 -0.001467
2.38526 1.04152 1.51395 0.006521 0.014963 -0.005319
1.06453 3.64905 16.09373 -0.008480 0.006354 -0.016815
3.55094 5.62483 4.41705 0.018058 -0.004878 -0.006690
3.95262 2.61562 8.58497 -0.030528 -0.003095 0.019863
5.26292 4.94359 9.64855 0.028931 -0.007544 -0.009339
16.65703 8.53574 2.06306 0.011127 -0.006296 0.011185
3.29161 9.21394 1.50271 -0.019929 0.007900 -0.006051
3.22931 8.15451 8.12344 -0.012210 -0.011815 0.003876
4.10744 11.91664 12.52059 0.007175 0.009267 -0.019501
7.20810 9.32570 12.70516 -0.005854 -0.008434 0.012091
17.13319 9.60712 15.35435 -0.007265 0.003486 0.002475
2.50798 12.22448 1.87450 0.010998 0.008185 0.009020
4.36388 15.47753 14.73945 -0.005544 0.010220 0.000677
3.60673 14.89754 10.45668 -0.026499 0.017947 -0.005773
3.71419 13.36730 17.06718 -0.019299 0.001890 0.019363
11.52437 5.51484 5.17627 -0.012814 -0.009715 0.008154
11.85488 5.74642 12.45736 -0.017444 -0.011501 0.000985
8.94745 3.10248 16.63387 -0.019381 -0.014989 -0.008030
9.67272 10.85667 6.32512 -0.003338 -0.017799 0.018144
5.32376 6.97400 8.32838 0.020403 -0.004382 0.002813
7.33099 7.30481 15.08678 -0.017438 0.005270 -0.011043
6.06721 12.81794 10.27907 0.004102 0.011693 0.005297
8.33550 12.70173 14.59258 0.018996 0.008924 -0.016889
15.20477 0.65427 5.33744 0.005281 -0.009694 0.003679
16.39306 2.77712 2.37495 -0.013828 0.004759 -0.010741
15.20136 2.46758 9.42940 -0.024920 -0.002124 0.006771
11.65543 3.12501 7.43483 -0.002485 0.005318 -0.002280
12.17557 0.48330 10.77581 0.005995 0.008430 0.012622
14.43506 5.97616 13.77128 -0.012135 -0.014174 -0.003677
13.28680 16.49106 15.35771 0.027141 0.013447 0.002482
15.11412 9.01862 12.08413 0.000268 -0.003146 -0.010046
10.87252 12.37812 0.53149 0.003030 0.015641 0.001426
16.55792 14.55578 4.86001 -0.020280 -0.005795 0.004831
13.78812 14.84547 1.46196 0.010059 0.006053 0.004346
0.21559 14.69743 14.28970 0.007086 0.007858 0.012987
6.52658 4.19509 7.19840 0.002477 -0.000412 0.013995
7.41771 3.24075 6.01568 -0.016408 -0.003826 -0.008437
7.53126 5.00070 5.98510 -0.018009 0.007239 -0.005985
3.59963 3.12807 15.10643 0.003980 0.013696 0.007586
2.50785 2.02662 14.22331 0.040944 -0.003310 -0.009275
3.55383 1.39995 15.51907 0.003231 -0.015120 0.016589
3.36438 7.04351 16.29971 0.004755 0.018845 0.016901
2.53343 6.44602 14.83249 0.036645 0.007887 -0.009234
3.58399 5.36409 15.78616 0.006755 -0.004427 0.000275
5.19007 8.91089 16.18562 0.012205 -0.015253 0.012083
4.94717 10.65935 16.36665 0.008600 0.030676 0.024114
3.65412 9.63690 15.68596 0.006709 -0.002050 -0.001611
0.39805 16.21332 6.39610 0.019996 -0.006040 0.009753
2.08066 16.65582 6.74894 0.008673 0.013208 0.002414
1.71090 15.29373 5.66568 0.009547 -0.012640 -0.030307
6.26966 7.42072 3.55259 0.009714 0.000720 0.000554
7.12161 6.73611 4.94635 0.001817 0.000852 0.041802
8.02694 7.40557 3.58017 -0.003270 0.007298 0.000544
7.00961 9.68498 16.14646 -0.006249 -0.005662 0.002251
7.81705 10.50545 14.78014 0.001053 0.002830 -0.037173
8.67864 10.19275 16.27949 -0.014308 0.005470 0.008811
7.27785 14.79433 1.20893 -0.004261 -0.009293 0.009323
6.76828 16.49815 0.98998 -0.001167 0.009682 0.006481
8.50027 16.11521 1.32229 -0.033135 -0.000561 0.015335
16.26749 15.91534 7.68134 0.007954 -0.008427 -0.009010
15.76215 16.69181 9.16881 0.003054 -0.002739 0.034869
14.60198 16.49678 7.84080 0.018715 0.008284 -0.005823
12.31019 4.40903 2.49284 0.008105 -0.010208 0.008708
13.70571 5.53332 2.38243 -0.000468 0.007474 0.006614
12.71726 5.17639 0.93929 0.005174 0.001381 -0.019458
17.05552 15.73011 16.79446 -0.021738 0.000020 -0.007941
15.38462 15.09964 16.85674 -0.007737 -0.020005 -0.000757
15.83065 16.50865 0.64762 -0.005084 0.008800 0.025107
14.34746 2.04240 12.57680 -0.003953 -0.009895 -0.004121
13.52141 3.09299 13.75149 0.001570 0.015063 0.028628
12.56924 1.91595 12.82528 -0.000137 -0.008390 -0.000410
0.94529 7.53764 4.64589 -0.006073 0.010535 0.014458
1.39927 6.08178 3.73413 -0.011803 -0.010764 0.002144
17.03525 6.82485 3.48758 0.002555 0.000144 -0.008594
14.65474 9.90556 4.13215 0.022735 0.009946 -0.002793
15.44434 8.36460 4.53484 0.010235 -0.006363 -0.004757
14.69534 9.33649 5.81217 0.026195 0.011235 0.004861
11.41602 14.37550 10.25358 0.010934 0.013261 -0.007464
10.44984 12.91491 10.09607 0.025788 -0.007181 -0.002714
10.50066 13.75678 11.63837 0.020390 0.002319 0.008020
15.77790 13.91684 2.26591 -0.004098 0.018666 -0.006497
16.12612 12.31146 2.93385 -0.005648 -0.008804 0.004550
14.67452 12.55180 1.95191 -0.001816 -0.005182 -0.009214
13.48310 14.41749 12.71422 0.008678 -0.022091 0.013619
13.09643 16.12694 12.96814 0.008625 0.028575 0.021819
11.86411 15.03034 12.34824 0.042720 0.012234 -0.016747
3.49462 11.65073 6.30346 0.011295 0.008021 -0.005137
5.26871 11.59812 6.11817 -0.004053 0.008715 -0.005377
4.52813 11.45701 7.73210 0.003222 -0.018764 0.029791
9.21987 8.06427 9.42019 -0.017902 -0.010785 -0.005754
8.13749 9.19612 8.58312 -0.004322 0.029522 -0.015595
7.53728 8.22679 9.94789 -0.001685 -0.001368 0.011753
13.42378 16.44651 4.03967 -0.005583 -0.013268 0.015000
14.30385 17.02617 2.61688 -0.032495 -0.004858 -0.012457
13.05022 0.90555 3.38213 -0.004312 0.020777 0.003922
13.75457 3.95056 6.19954 0.008282 -0.001532 0.014486
13.75569 4.75682 4.63312 0.007280 0.006504 -0.003314
12.96980 3.16962 4.80289 0.034216 -0.009958 -0.001280
15.90151 6.68449 7.02109 0.024609 0.033950 0.046669
11.07103 6.33196 8.15214 0.001622 -0.015458 0.013852
0.67631 9.22662 8.95407 0.007790 0.023557 -0.005084
16.20460 11.86325 11.10839 -0.023408 0.032238 -0.098696
10.17473 9.17313 13.40963 0.000171 0.022677 0.007372
9.17882 6.43945 16.41707 0.033373 -0.086707 -0.141671
15.10810 6.92354 0.63733 -0.102270 0.076922 0.032003
10.73026 7.71181 15.43794 0.008982 0.012441 0.009104
12.10582 7.08733 14.47501 -0.001893 0.004706 -0.016233
10.95035 5.95093 15.20500 0.011317 -0.014852 0.012982
-----------------------------------------------------------------------------------
total drift: 0.012787 -0.033729 0.077573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.6089027006 eV
energy without entropy= -2278.6327180573 energy(sigma->0) = -2278.61684115
d Force = 0.3220138E-03[-0.316E-04, 0.676E-03] d Energy = 0.3220288E-03-0.150E-07
d Force = 0.5298105E+01[ 0.530E+01, 0.530E+01] d Ewald = 0.5298105E+01-0.623E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4875362E-02 (-0.1255723E+00)
number of electron 1204.0000305 magnetization
augmentation part 53.9938263 magnetization
free energy = -0.227861378442E+04 energy without entropy= -0.227863763735E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2257487E-02 (-0.2931054E-02)
number of electron 1204.0000305 magnetization
augmentation part 53.9912165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9052
0.9052
free energy = -0.227861604190E+04 energy without entropy= -0.227863985571E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3493185E-03 (-0.8950302E-04)
number of electron 1204.0000305 magnetization
augmentation part 53.9917644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
1.0725 1.5992
free energy = -0.227861569258E+04 energy without entropy= -0.227863952665E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1021344E-03 (-0.6349165E-04)
number of electron 1204.0000305 magnetization
augmentation part 53.9926270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
1.8298 0.9586 0.9586
free energy = -0.227861559045E+04 energy without entropy= -0.227863943911E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3930472E-06 (-0.1218338E-04)
number of electron 1204.0000305 magnetization
augmentation part 53.9923921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
2.2478 1.0962 1.0962 0.8187
free energy = -0.227861559006E+04 energy without entropy= -0.227863943824E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.5865149E-06 (-0.5548347E-05)
number of electron 1204.0000305 magnetization
augmentation part 53.9923921 magnetization
free energy = -0.227861559064E+04 energy without entropy= -0.227863944111E+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)
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6 -88.9395 7 -90.0679 8 -89.3111 9 -89.2811 10 -88.8842
11 -89.1070 12 -88.9159 13 -89.4503 14 -88.7732 15 -88.6163
16 -89.9262 17 -89.9602 18 -90.1859 19 -91.0521 20 -89.6492
21 -88.6951 22 -89.5379 23 -89.0582 24 -88.2280 25 -90.1718
26 -89.0845 27 -89.3281 28 -90.1088 29 -89.1514 30 -89.2150
31 -87.7242 32 -89.1738 33 -89.3724 34 -89.2008 35 -90.0482
36 -88.8939 37 -88.5843 38 -89.3094 39 -88.0201 40 -90.6966
41 -91.4156 42 -90.9860 43 -90.1608 44 -89.0329 45 -89.9158
46 -89.2332 47 -90.1632 48 -88.6000 49 -90.5383 50 -89.1885
51 -88.9321 52 -89.3705 53 -88.6070 54 -89.4169 55 -89.5011
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66 -90.4645 67 -90.2605 68 -89.3412 69 -89.8677 70 -54.0711
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E-fermi : 0.7694 XC(G=0): -7.1807 alpha+bet : -6.6242
Fermi energy: 0.7694291145
k-point 1 : 0.0000 0.0000 0.0000
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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 1004.60753 1004.60753 1004.60753
Ewald -5186.43074 -8237.16737 -5001.76673 658.83718 -1721.73607 954.78435
Hartree 12981.16461 10539.29365 12487.92791 424.25736 -1723.24979 464.01214
E(xc) -4964.57944 -4966.43095 -4963.47274 1.45917 0.60137 1.39938
Local -22739.01480-17295.13182-22356.26986 -1049.24868 3497.60466 -1344.49579
n-local -578.28773 -583.91148 -546.16657 -12.35424 -3.92068 6.62255
augment 254.20217 256.92333 246.22105 0.63643 -2.24772 -5.05436
Kinetic 19013.97170 19116.98297 18895.62048 -20.21514 -37.24672 -104.55837
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -214.3666798 -164.8341472 -233.2989156 3.3720730 9.8050422 -27.2901089
in kB -67.7500202 -52.0953947 -73.7335031 1.0657347 3.0988576 -8.6249665
external PRESSURE = -64.5263060 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
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0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
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length of vectors
17.235750000 17.150000000 17.150000000 0.058018943 0.058309038 0.058309038
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.190E+02 0.138E+02 0.268E+02 -.166E-11 0.654E-12 0.139E-11 0.190E+02 -.138E+02 -.267E+02 0.156E-01 -.258E-01 0.861E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68451 1.48126 17.06674 0.001604 -0.000249 0.030624
4.53740 1.47344 6.59253 -0.005040 -0.000741 -0.004534
16.95990 4.72475 0.68384 -0.010187 0.014512 0.008645
5.36397 4.12313 5.05449 0.003857 -0.007254 -0.002320
1.70710 1.81357 9.00425 0.005463 0.000075 0.016119
4.84391 1.79584 13.45839 0.021090 -0.005589 -0.009562
1.64746 4.66920 10.61578 -0.006956 -0.013714 -0.034065
4.64714 4.61630 11.99010 0.017511 -0.000744 0.014975
0.30533 7.88683 17.00247 -0.037998 0.001212 0.000084
4.36627 7.13252 6.15107 0.017512 -0.001902 -0.012164
1.17083 10.23067 2.23172 0.004851 0.002321 0.006145
4.23269 9.48908 3.75529 -0.002337 -0.007486 0.010201
1.48547 6.44662 7.93786 0.014175 -0.013760 0.007083
4.97728 6.83555 14.42913 0.028158 -0.005140 -0.017535
5.10314 9.97639 13.85916 0.035642 -0.004232 -0.008596
1.39072 13.25098 0.04932 0.005421 -0.003413 0.010406
4.51396 13.77622 7.05719 -0.005281 0.019219 -0.020992
1.69700 15.88351 2.19640 0.030736 -0.004000 -0.011444
4.15860 15.98176 4.64828 -0.000004 -0.005528 0.041857
1.48457 14.59062 7.97692 -0.005976 0.003557 0.021197
4.45869 13.02077 14.79056 -0.004630 0.000789 -0.013576
1.61863 16.18363 10.72654 0.000848 -0.004171 -0.026431
4.67295 15.86284 12.37272 -0.019020 0.005608 0.020338
6.94074 2.10483 15.69613 0.011535 -0.013617 0.018649
10.03103 1.59630 6.54232 -0.004452 -0.006102 -0.016162
7.09936 5.23226 2.94475 0.000837 -0.005143 0.006115
9.79483 4.05904 4.27539 -0.010443 0.006672 0.039938
7.30754 1.45398 8.42968 -0.003740 -0.001549 0.020782
9.92655 2.04000 14.62491 0.006440 -0.009936 -0.015591
7.55833 4.33688 9.99706 0.012985 -0.004633 -0.012443
9.85473 4.37486 12.43685 0.009164 -0.014448 0.000974
7.26420 7.00040 0.32844 -0.059425 0.006059 0.016053
10.03726 7.34649 5.66160 -0.021353 -0.010079 -0.016572
7.02433 9.88698 2.02081 0.014563 -0.016329 -0.027981
9.79114 10.16821 3.88394 -0.012984 0.000964 0.021842
7.68943 6.85614 7.89843 -0.028774 -0.013341 0.001983
7.67979 11.17368 11.32283 -0.029717 -0.003355 -0.023381
10.32032 11.37142 12.86401 0.002220 0.000910 -0.002006
7.22348 12.18801 16.60584 0.014593 0.010627 0.014007
10.29766 13.24574 6.59157 -0.009004 0.016628 -0.024828
7.15124 15.96793 3.33519 0.061324 -0.006877 0.021948
10.03645 15.98262 4.69625 0.043756 0.001925 0.009974
7.50829 13.64225 8.61604 -0.011666 -0.010957 0.017549
10.28357 13.78662 14.77627 -0.019273 0.005522 -0.014264
7.39450 16.13890 10.60755 -0.004516 0.003691 -0.017650
9.63208 16.50444 13.01706 -0.011345 -0.013322 0.011530
12.40035 1.15411 16.71768 0.008804 -0.004942 -0.003424
16.05152 1.31357 7.53264 -0.014439 0.017741 -0.014460
14.14100 3.25376 1.48741 -0.004670 -0.014141 -0.007176
15.46173 2.99275 4.65522 0.005294 -0.006622 -0.011553
12.98278 1.79931 8.96354 -0.011306 0.004539 0.010242
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15.76201 16.69173 9.16904 0.008175 0.000957 0.030787
14.60345 16.49709 7.84054 0.018183 0.013556 -0.004837
12.31127 4.40879 2.49297 0.007680 -0.012357 0.003235
13.70505 5.53309 2.38238 0.011428 0.010799 0.008081
12.71807 5.17604 0.93932 0.001727 0.001284 -0.023938
17.05413 15.72999 16.79410 -0.017681 0.004704 -0.009987
15.38509 15.09926 16.85661 -0.015038 -0.013877 -0.000683
15.83073 16.50853 0.64769 -0.009499 0.010578 0.023450
14.34635 2.04213 12.57669 0.001172 -0.002406 -0.004869
13.52134 3.09307 13.75163 0.001648 0.018300 0.027697
12.57013 1.91583 12.82520 -0.007032 -0.002270 -0.000589
0.94460 7.53745 4.64612 -0.002818 0.009100 0.018419
1.39803 6.08143 3.73441 -0.000156 -0.012175 0.002151
17.03614 6.82473 3.48752 -0.006419 -0.002009 -0.004813
14.65623 9.90582 4.13233 0.010288 0.016372 -0.012070
15.44455 8.36514 4.53488 0.016723 -0.016374 -0.008182
14.69700 9.33706 5.81191 0.015569 0.010822 0.015647
11.41621 14.37556 10.25355 0.014408 0.014239 -0.007463
10.45133 12.91469 10.09602 0.026396 -0.005599 0.002806
10.50207 13.75675 11.63839 0.014691 0.002592 0.012353
15.77711 13.91692 2.26598 0.001515 0.022410 -0.005837
16.12516 12.31131 2.93393 0.000579 -0.005688 0.004518
14.67516 12.55181 1.95188 -0.010604 -0.004335 -0.006095
13.48245 14.41729 12.71439 0.011567 -0.013576 0.008196
13.09638 16.12719 12.96832 0.010587 0.024551 0.015317
11.86599 15.03074 12.34750 0.001594 0.007560 -0.016505
3.49588 11.65115 6.30325 0.003421 0.011269 -0.001637
5.26777 11.59859 6.11806 0.003897 0.013982 -0.001270
4.52814 11.45675 7.73221 0.004166 -0.011803 0.029345
9.21835 8.06380 9.41992 -0.016406 -0.012762 -0.012928
8.13745 9.19624 8.58300 -0.007908 0.026928 -0.017613
7.53801 8.22667 9.94797 -0.011626 -0.001583 0.008163
13.42352 16.44644 4.03939 -0.006489 -0.018705 0.024574
14.30183 17.02594 2.61638 -0.014725 -0.004889 -0.017510
13.05053 0.90548 3.38193 -0.012372 0.028597 0.007665
13.75495 3.95028 6.19929 0.009330 0.001793 0.027637
13.75603 4.75636 4.63328 0.008100 0.021188 -0.009692
12.97184 3.16933 4.80292 0.020889 -0.015947 -0.004282
15.90217 6.68492 7.02160 0.014892 -0.005089 -0.009329
11.07203 6.33166 8.15238 -0.017388 -0.021575 0.019569
0.67546 9.22694 8.95393 0.021365 0.025146 -0.003976
16.20415 11.86361 11.10707 -0.004579 -0.016468 0.043337
10.17474 9.17388 13.40982 -0.000589 -0.007487 -0.007085
9.17855 6.43833 16.41529 -0.040621 0.035398 0.056490
15.10597 6.92530 0.63738 0.028921 -0.018683 -0.025626
10.73152 7.71192 15.43839 -0.006408 0.019454 0.010040
12.10497 7.08745 14.47497 0.009226 0.004836 -0.021105
10.95156 5.95113 15.20574 0.002832 -0.023819 0.013353
-----------------------------------------------------------------------------------
total drift: 0.017754 -0.035784 0.064225
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.6155906433 eV
energy without entropy= -2278.6394411124 energy(sigma->0) = -2278.62354080
d Force = 0.6627238E-02[ 0.202E-02, 0.112E-01] d Energy = 0.6687943E-02-0.607E-04
d Force =-0.2244833E+02[-0.225E+02,-0.224E+02] d Ewald =-0.2244834E+02 0.512E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006688 1 .order -0.006627 -0.011237 -0.002017
(g-gl).g = 0.223E-01 g.g = 0.226E-01 gl.gl = 0.234E-01
g(Force) = 0.226E-01 g(Stress)= 0.000E+00 ortho = 0.218E-03
gamma = 0.95499
trial = 0.49301
opt step = 0.59596 (harmonic = 0.60088) maximal distance =0.00318751
next E = -2278.615802 (d E = -0.00690)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1763775E-03 (-0.5527983E-02)
number of electron 1204.0000305 magnetization
augmentation part 53.9947457 magnetization
free energy = -0.227861576643E+04 energy without entropy= -0.227863962530E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1041931E-03 (-0.1291317E-03)
number of electron 1204.0000305 magnetization
augmentation part 53.9941656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
0.9510
free energy = -0.227861587063E+04 energy without entropy= -0.227863972192E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1429138E-04 (-0.3705523E-05)
number of electron 1204.0000305 magnetization
augmentation part 53.9942898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
1.0253 1.7902
free energy = -0.227861585634E+04 energy without entropy= -0.227863971357E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.3881592E-05 (-0.2530075E-05)
number of electron 1204.0000305 magnetization
augmentation part 53.9942898 magnetization
free energy = -0.227861585245E+04 energy without entropy= -0.227863971418E+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 -89.5385 2 -90.0218 3 -90.3213 4 -88.7117 5 -89.6933
6 -88.9385 7 -90.0674 8 -89.3103 9 -89.2801 10 -88.8838
11 -89.1069 12 -88.9151 13 -89.4501 14 -88.7729 15 -88.6161
16 -89.9269 17 -89.9605 18 -90.1870 19 -91.0559 20 -89.6496
21 -88.6960 22 -89.5382 23 -89.0583 24 -88.2270 25 -90.1711
26 -89.0833 27 -89.3273 28 -90.1082 29 -89.1513 30 -89.2145
31 -87.7236 32 -89.1731 33 -89.3722 34 -89.1985 35 -90.0480
36 -88.8925 37 -88.5834 38 -89.3083 39 -88.0190 40 -90.6960
41 -91.4137 42 -90.9832 43 -90.1604 44 -89.0321 45 -89.9157
46 -89.2327 47 -90.1633 48 -88.5997 49 -90.5382 50 -89.1882
51 -88.9321 52 -89.3699 53 -88.6062 54 -89.4169 55 -89.5026
56 -89.3003 57 -89.2714 58 -89.0126 59 -89.0758 60 -89.4398
61 -89.4992 62 -89.5247 63 -89.7657 64 -89.8183 65 -88.0954
66 -90.4647 67 -90.2608 68 -89.3411 69 -89.8675 70 -54.0723
71 -54.2861 72 -52.8803 73 -53.4651 74 -52.8975 75 -53.3553
76 -53.1276 77 -53.1170 78 -54.7684 79 -52.7607 80 -52.9980
81 -53.3988 82 -53.2714 83 -52.9313 84 -52.8959 85 -53.1363
86 -53.2262 87 -52.2975 88 -52.5263 89 -53.6812 90 -53.1256
91 -52.8384 92 -53.4060 93 -51.9086 94 -53.4117 95 -54.2423
96 -52.9074 97 -53.4581 98 -53.1376 99 -53.3915 100 -53.3195
101 -54.4165 102 -53.1653 103 -53.1126 104 -53.1701 105 -53.3970
106 -53.3701 107 -52.5940 108 -52.9061 109 -52.7570 110 -52.5545
111 -53.1541 112 -52.4346 113 -51.6301 114 -54.5477 115 -52.8618
116 -53.7780 117 -53.2097 118 -52.6815 119 -53.3751 120 -52.9052
121 -52.8104 122 -53.1814 123 -52.6810 124 -53.1428 125 -52.6551
126 -53.6283 127 -53.4164 128 -54.0981 129 -75.3289 130 -75.0655
131 -75.3359 132 -75.4504 133 -75.0912 134 -75.3978 135 -74.9389
136 -75.2634 137 -75.7353 138 -76.5253 139 -75.2032 140 -74.9704
141 -75.5888 142 -75.5771 143 -74.6515 144 -75.7024 145 -75.9868
146 -75.6825 147 -75.9956 148 -77.3195 149 -76.1110 150 -75.5583
151 -75.5444 152 -75.3565 153 -75.1504 154 -75.2471 155 -75.5692
156 -75.5545 157 -75.3091 158 -75.6521 159 -75.5977 160 -75.4504
161 -74.4083 162 -75.1798 163 -71.5584 164 -74.4458 165 -75.0161
166 -75.0097 167 -75.3511 168 -74.8578 169 -75.4280 170 -75.0432
171 -75.2712 172 -74.9115 173 -75.2727 174 -74.9487 175 -75.1714
176 -75.1532 177 -74.7101 178 -73.5356 179 -76.0702 180 -76.0118
181 -76.1114 182 -77.2757 183 -75.6531 184 -75.5468 185 -75.2060
186 -75.4255 187 -75.1115 188 -75.4117 189 -74.2111 190 -75.8553
191 -76.5260 192 -75.7462 193 -74.9209 194 -75.5238 195 -75.0576
196 -75.4307 197 -75.5000 198 -75.4352 199 -75.5177 200 -75.3894
201 -75.2977 202 -75.1569 203 -75.4979 204 -75.4409 205 -75.4566
206 -75.3939 207 -75.2099 208 -75.6495 209 -75.5964 210 -75.4018
211 -75.4410 212 -75.5357 213 -75.4092 214 -75.3551 215 -75.5481
216 -75.1953 217 -36.7896 218 -35.8575 219 -35.1798 220 -37.0084
221 -35.7947 222 -37.0937 223 -35.1746 224 -35.0730 225 -35.4850
226 -34.9427 227 -34.0239 228 -35.3147 229 -37.6240 230 -35.2661
231 -35.4503 232 -35.4390 233 -36.6876 234 -36.6745 235 -35.6264
236 -36.0524 237 -35.4270 238 -37.6837 239 -38.0065 240 -36.9439
241 -37.1952 242 -36.7347 243 -37.1054 244 -37.0424 245 -37.0538
246 -36.5985 247 -36.8183 248 -37.2451 249 -37.1154 250 -36.5849
251 -36.9200 252 -36.9378 253 -37.1057 254 -36.2166 255 -36.1710
256 -36.8744 257 -37.0126 258 -36.4751 259 -37.1474 260 -36.0867
261 -37.3581 262 -38.1065 263 -36.8857 264 -37.2536 265 -36.9945
266 -37.1317 267 -37.1867 268 -37.0242 269 -36.8594 270 -37.2375
271 -37.3158 272 -36.9662 273 -37.7537 274 -37.9724 275 -36.9949
276 -37.2005 277 -36.8452 278 -37.2528 279 -36.9803 280 -37.0763
281 -36.5310 282 -36.6267 283 -37.2652 284 -37.1052 285 -36.7640
286 -36.8449 287 -36.8507 288 -37.1207 289 -36.1920 290 -36.6497
291 -36.8978 292 -37.0118 293 -36.3748 294 -37.0728 295 -36.1239
296 -37.4229 297 -38.2469 298 -36.9309 299 -37.1271 300 -36.9402
301 -37.1321 302 -37.2947 303 -37.0353 304 -37.0069 305 -37.1905
306 -37.4175 307 -37.1709 308 -36.5932 309 -36.5703 310 -36.6844
311 -36.8079 312 -36.7429 313 -36.8290 314 -36.6302 315 -36.6399
316 -36.6916 317 -36.3514 318 -36.2190 319 -36.5312 320 -37.0713
321 -36.9793 322 -37.1585 323 -36.3573 324 -36.4647 325 -36.4286
326 -35.5757 327 -35.5642 328 -35.5461 329 -37.7199 330 -38.0818
331 -38.0410 332 -36.8757 333 -36.7423 334 -36.8490 335 -37.6028
336 -37.4700 337 -37.2225 338 -37.1536 339 -37.1592 340 -37.3279
341 -36.5237 342 -36.6175 343 -36.4846 344 -37.1869 345 -37.2369
346 -37.2680 347 -36.6833 348 -36.7068 349 -36.6622 350 -36.6980
351 -36.6064 352 -36.5585 353 -37.0305 354 -36.9692 355 -36.9420
356 -36.5672 357 -36.6665 358 -36.5125 359 -36.8642 360 -36.8841
361 -37.0320 362 -36.4531 363 -36.5522 364 -36.5287 365 -37.4257
366 -37.6225 367 -37.5589 368 -37.1652 369 -37.2334 370 -37.3429
371 -39.2347 372 -36.7350 373 -37.0341 374 -39.7622 375 -39.5844
376 -38.9509 377 -39.7892 378 -36.3681 379 -36.5285 380 -36.2380
E-fermi : 0.7688 XC(G=0): -7.1805 alpha+bet : -6.6242
Fermi energy: 0.7688319143
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6543 2.00000
2 -21.2206 2.00000
3 -20.6785 2.00000
4 -20.5370 2.00000
5 -20.5268 2.00000
6 -20.4059 2.00000
7 -20.3492 2.00000
8 -20.2817 2.00000
9 -20.2529 2.00000
10 -20.2187 2.00000
11 -20.2022 2.00000
12 -20.1727 2.00000
13 -20.1586 2.00000
14 -20.1258 2.00000
15 -20.1218 2.00000
16 -20.0785 2.00000
17 -20.0278 2.00000
18 -19.9277 2.00000
19 -19.8803 2.00000
20 -19.8374 2.00000
21 -19.8141 2.00000
22 -19.7842 2.00000
23 -19.7493 2.00000
24 -19.7344 2.00000
25 -19.7053 2.00000
26 -19.7002 2.00000
27 -19.6815 2.00000
28 -19.6456 2.00000
29 -19.6357 2.00000
30 -19.6230 2.00000
31 -19.5913 2.00000
32 -19.5731 2.00000
33 -19.5380 2.00000
34 -19.4954 2.00000
35 -19.4777 2.00000
36 -19.4608 2.00000
37 -19.4368 2.00000
38 -19.4127 2.00000
39 -19.3635 2.00000
40 -19.3405 2.00000
41 -19.3232 2.00000
42 -19.3150 2.00000
43 -19.2981 2.00000
44 -19.2901 2.00000
45 -19.2485 2.00000
46 -19.2391 2.00000
47 -19.2064 2.00000
48 -19.2013 2.00000
49 -19.1926 2.00000
50 -19.1668 2.00000
51 -19.1555 2.00000
52 -19.1326 2.00000
53 -19.1178 2.00000
54 -19.0984 2.00000
55 -19.0725 2.00000
56 -19.0606 2.00000
57 -19.0429 2.00000
58 -19.0393 2.00000
59 -19.0182 2.00000
60 -18.9876 2.00000
61 -18.9727 2.00000
62 -18.9637 2.00000
63 -18.9601 2.00000
64 -18.9453 2.00000
65 -18.9130 2.00000
66 -18.8809 2.00000
67 -18.8769 2.00000
68 -18.8718 2.00000
69 -18.8651 2.00000
70 -18.8110 2.00000
71 -18.7966 2.00000
72 -18.7937 2.00000
73 -18.7762 2.00000
74 -18.7477 2.00000
75 -18.7200 2.00000
76 -18.6842 2.00000
77 -18.6604 2.00000
78 -18.6466 2.00000
79 -18.6336 2.00000
80 -18.5883 2.00000
81 -18.5058 2.00000
82 -18.3755 2.00000
83 -18.3570 2.00000
84 -18.3076 2.00000
85 -18.0689 2.00000
86 -17.9784 2.00000
87 -17.1855 2.00000
88 -15.1707 2.00000
89 -13.6384 2.00000
90 -13.5679 2.00000
91 -13.2538 2.00000
92 -13.0682 2.00000
93 -12.9723 2.00000
94 -12.8655 2.00000
95 -12.7925 2.00000
96 -12.7622 2.00000
97 -12.7375 2.00000
98 -12.6920 2.00000
99 -12.6435 2.00000
100 -12.5800 2.00000
101 -12.5472 2.00000
102 -12.5024 2.00000
103 -12.4868 2.00000
104 -12.4393 2.00000
105 -12.4180 2.00000
106 -12.3894 2.00000
107 -12.3577 2.00000
108 -12.3285 2.00000
109 -12.3003 2.00000
110 -12.2888 2.00000
111 -12.2503 2.00000
112 -12.2351 2.00000
113 -12.2164 2.00000
114 -12.1665 2.00000
115 -12.1587 2.00000
116 -12.1282 2.00000
117 -12.1178 2.00000
118 -12.0874 2.00000
119 -12.0687 2.00000
120 -12.0221 2.00000
121 -11.9991 2.00000
122 -11.9589 2.00000
123 -11.9385 2.00000
124 -11.9341 2.00000
125 -11.9034 2.00000
126 -11.8874 2.00000
127 -11.8685 2.00000
128 -11.8524 2.00000
129 -11.8424 2.00000
130 -11.7949 2.00000
131 -11.7752 2.00000
132 -11.7519 2.00000
133 -11.7370 2.00000
134 -11.7020 2.00000
135 -11.6392 2.00000
136 -11.6304 2.00000
137 -11.6163 2.00000
138 -11.6027 2.00000
139 -11.5407 2.00000
140 -11.5366 2.00000
141 -11.4915 2.00000
142 -11.4315 2.00000
143 -11.4140 2.00000
144 -11.3386 2.00000
145 -11.1770 2.00000
146 -11.0739 2.00000
147 -11.0716 2.00000
148 -10.6424 2.00000
149 -10.5070 2.00000
150 -10.4017 2.00000
151 -10.1577 2.00000
152 -10.1066 2.00000
153 -10.0788 2.00000
154 -9.8960 2.00000
155 -9.8469 2.00000
156 -9.8296 2.00000
157 -9.7890 2.00000
158 -9.6675 2.00000
159 -9.6066 2.00000
160 -9.4999 2.00000
161 -9.4944 2.00000
162 -9.4207 2.00000
163 -9.3941 2.00000
164 -9.3545 2.00000
165 -9.3321 2.00000
166 -9.2189 2.00000
167 -9.2062 2.00000
168 -9.1827 2.00000
169 -9.0967 2.00000
170 -9.0071 2.00000
171 -8.9877 2.00000
172 -8.9401 2.00000
173 -8.8958 2.00000
174 -8.8540 2.00000
175 -8.8228 2.00000
176 -8.7484 2.00000
177 -8.7151 2.00000
178 -8.6716 2.00000
179 -8.6050 2.00000
180 -8.4676 2.00000
181 -8.4216 2.00000
182 -8.3444 2.00000
183 -8.2938 2.00000
184 -8.2377 2.00000
185 -8.2065 2.00000
186 -8.1849 2.00000
187 -8.1119 2.00000
188 -8.1004 2.00000
189 -8.0508 2.00000
190 -7.9977 2.00000
191 -7.9789 2.00000
192 -7.9323 2.00000
193 -7.8615 2.00000
194 -7.8011 2.00000
195 -7.7546 2.00000
196 -7.7183 2.00000
197 -7.6783 2.00000
198 -7.6477 2.00000
199 -7.6137 2.00000
200 -7.5950 2.00000
201 -7.5582 2.00000
202 -7.5316 2.00000
203 -7.4956 2.00000
204 -7.4494 2.00000
205 -7.4251 2.00000
206 -7.3580 2.00000
207 -7.3493 2.00000
208 -7.3011 2.00000
209 -7.2809 2.00000
210 -7.2537 2.00000
211 -7.2145 2.00000
212 -7.2006 2.00000
213 -7.1578 2.00000
214 -7.1444 2.00000
215 -7.0970 2.00000
216 -7.0600 2.00000
217 -7.0373 2.00000
218 -7.0043 2.00000
219 -6.9805 2.00000
220 -6.9430 2.00000
221 -6.9015 2.00000
222 -6.8291 2.00000
223 -6.8023 2.00000
224 -6.7696 2.00000
225 -6.7252 2.00000
226 -6.7110 2.00000
227 -6.7074 2.00000
228 -6.6851 2.00000
229 -6.6740 2.00000
230 -6.6307 2.00000
231 -6.6092 2.00000
232 -6.5472 2.00000
233 -6.5172 2.00000
234 -6.4989 2.00000
235 -6.4174 2.00000
236 -6.3815 2.00000
237 -6.3345 2.00000
238 -6.3082 2.00000
239 -6.2363 2.00000
240 -6.1968 2.00000
241 -6.1734 2.00000
242 -6.1351 2.00000
243 -6.1103 2.00000
244 -6.0904 2.00000
245 -6.0614 2.00000
246 -6.0492 2.00000
247 -6.0191 2.00000
248 -6.0113 2.00000
249 -5.9737 2.00000
250 -5.9237 2.00000
251 -5.8984 2.00000
252 -5.8663 2.00000
253 -5.8345 2.00000
254 -5.7972 2.00000
255 -5.7885 2.00000
256 -5.7694 2.00000
257 -5.7549 2.00000
258 -5.7465 2.00000
259 -5.7270 2.00000
260 -5.7211 2.00000
261 -5.7046 2.00000
262 -5.6729 2.00000
263 -5.6540 2.00000
264 -5.6360 2.00000
265 -5.6168 2.00000
266 -5.5958 2.00000
267 -5.5847 2.00000
268 -5.5528 2.00000
269 -5.5415 2.00000
270 -5.5350 2.00000
271 -5.5114 2.00000
272 -5.4958 2.00000
273 -5.4742 2.00000
274 -5.4653 2.00000
275 -5.4475 2.00000
276 -5.4422 2.00000
277 -5.4204 2.00000
278 -5.4140 2.00000
279 -5.3991 2.00000
280 -5.3729 2.00000
281 -5.3644 2.00000
282 -5.3304 2.00000
283 -5.3145 2.00000
284 -5.2997 2.00000
285 -5.2917 2.00000
286 -5.2819 2.00000
287 -5.2675 2.00000
288 -5.2540 2.00000
289 -5.2451 2.00000
290 -5.2320 2.00000
291 -5.2196 2.00000
292 -5.2030 2.00000
293 -5.1995 2.00000
294 -5.1875 2.00000
295 -5.1700 2.00000
296 -5.1620 2.00000
297 -5.1566 2.00000
298 -5.1372 2.00000
299 -5.1103 2.00000
300 -5.1017 2.00000
301 -5.0909 2.00000
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soft charge-density along one line, 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 1004.60753 1004.60753 1004.60753
Ewald -5186.11310 -8234.83677 -4999.72440 659.17947 -1722.38598 954.76493
Hartree 12982.37608 10540.93177 12489.56005 424.60821 -1723.83037 464.02270
E(xc) -4964.65815 -4966.50360 -4963.54550 1.45996 0.60111 1.40092
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n-local -578.27825 -583.82520 -546.06766 -12.36203 -3.91780 6.60193
augment 254.21567 256.92894 246.22669 0.63712 -2.24703 -5.05330
Kinetic 19014.73658 19117.14622 18895.79074 -20.21371 -37.22940 -104.55414
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -213.8962078 -164.5257712 -233.0927870 3.3511472 9.8203672 -27.3389047
in kB -67.6013288 -51.9979333 -73.6683567 1.0591212 3.1037010 -8.6403883
external PRESSURE = -64.4225396 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
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-.228E+02 -.278E+01 0.907E+02 0.218E+02 0.541E+01 -.984E+02 0.107E+01 -.265E+01 0.774E+01 -.155E-03 0.170E-03 -.568E-03
0.226E+01 0.102E+03 0.405E+02 -.242E+01 -.110E+03 -.439E+02 0.154E+00 0.761E+01 0.333E+01 0.312E-03 -.981E-04 0.420E-03
-.297E+02 0.482E+02 0.634E+02 0.323E+02 -.522E+02 -.700E+02 -.263E+01 0.405E+01 0.662E+01 0.581E-03 -.219E-03 -.574E-03
-.583E+02 0.475E+02 0.105E+02 0.647E+02 -.519E+02 -.131E+02 -.632E+01 0.438E+01 0.259E+01 -.349E-03 0.139E-03 -.249E-03
0.372E+02 -.317E+02 0.119E+02 -.411E+02 0.359E+02 -.115E+02 0.389E+01 -.414E+01 -.385E+00 0.414E-03 -.160E-03 0.999E-04
-.206E+02 -.304E+01 0.602E+02 0.237E+02 0.395E+01 -.647E+02 -.309E+01 -.902E+00 0.450E+01 -.127E-03 0.129E-03 0.543E-03
0.190E+02 0.429E+02 0.100E+02 -.218E+02 -.479E+02 -.111E+02 0.283E+01 0.497E+01 0.104E+01 0.197E-03 0.418E-03 0.216E-03
-----------------------------------------------------------------------------------------------
-.192E+02 0.138E+02 0.268E+02 0.433E-12 -.256E-12 -.155E-12 0.192E+02 -.139E+02 -.267E+02 0.766E-02 -.178E-01 -.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68456 1.48128 17.06682 -0.002373 -0.001601 0.028455
4.53746 1.47337 6.59249 -0.002027 0.003750 0.001013
16.95986 4.72474 0.68381 -0.011377 0.016021 0.009809
5.36405 4.12316 5.05449 0.005216 -0.006829 -0.000597
1.70704 1.81354 9.00429 0.003491 0.001325 0.013405
4.84377 1.79584 13.45831 0.024085 -0.002366 -0.006113
1.64744 4.66915 10.61571 -0.005113 -0.013977 -0.030686
4.64708 4.61631 11.99008 0.016791 -0.001652 0.014360
0.30503 7.88681 17.00244 -0.034169 -0.001025 0.001541
4.36625 7.13249 6.15106 0.020237 -0.001141 -0.012676
1.17084 10.23066 2.23186 0.005966 0.000894 0.004097
4.23277 9.48904 3.75523 -0.000978 -0.007674 0.009543
1.48555 6.44649 7.93784 0.015098 -0.012062 0.008510
4.97736 6.83556 14.42911 0.027071 -0.006531 -0.017843
5.10316 9.97638 13.85917 0.039813 -0.004402 -0.010067
1.39076 13.25097 0.04923 0.004336 -0.004013 0.010901
4.51383 13.77634 7.05715 -0.001800 0.017721 -0.016604
1.69729 15.88353 2.19638 0.027171 -0.005810 -0.012672
4.15878 15.98178 4.64834 0.000870 -0.005854 0.039737
1.48456 14.59060 7.97688 -0.005386 0.001210 0.022962
4.45877 13.02073 14.79054 -0.002293 0.000228 -0.012082
1.61861 16.18362 10.72650 0.000572 -0.003465 -0.024794
4.67300 15.86293 12.37267 -0.019812 0.006598 0.020961
6.94088 2.10477 15.69595 0.010265 -0.013743 0.018678
10.03095 1.59633 6.54234 -0.005865 -0.007938 -0.016323
7.09955 5.23242 2.94481 -0.001286 -0.011941 0.008147
9.79473 4.05907 4.27556 -0.012285 0.006851 0.038990
7.30753 1.45393 8.42974 -0.002174 0.001473 0.018094
9.92662 2.03991 14.62488 0.006423 -0.011092 -0.015452
7.55819 4.33681 9.99706 0.016367 -0.002983 -0.011309
9.85481 4.37477 12.43677 0.012405 -0.019856 -0.004910
7.26388 7.00037 0.32860 -0.062396 0.006679 0.016004
10.03715 7.34650 5.66154 -0.023831 -0.011748 -0.013582
7.02438 9.88689 2.02091 0.013415 -0.016749 -0.029398
9.79111 10.16800 3.88379 -0.015710 0.005202 0.023307
7.68938 6.85613 7.89837 -0.031216 -0.015296 0.000687
7.67975 11.17370 11.32289 -0.029498 -0.002892 -0.024726
10.32037 11.37141 12.86400 -0.000642 0.003057 -0.005406
7.22341 12.18800 16.60568 0.016664 0.013622 0.017766
10.29770 13.24586 6.59174 -0.011370 0.017355 -0.029103
7.15082 15.96792 3.33530 0.107639 -0.009200 0.021485
10.03647 15.98266 4.69619 0.042039 0.001510 0.009286
7.50817 13.64234 8.61596 -0.010538 -0.013318 0.018723
10.28352 13.78663 14.77618 -0.020142 0.004559 -0.010200
7.39449 16.13901 10.60744 -0.007399 0.001313 -0.012875
9.63188 16.50432 13.01713 -0.009571 -0.014329 0.007021
12.40039 1.15411 16.71762 0.009120 -0.005386 -0.002563
16.05148 1.31357 7.53269 -0.012298 0.022263 -0.014788
14.14089 3.25363 1.48741 -0.002281 -0.012461 -0.006189
15.46166 2.99275 4.65526 0.005621 -0.004338 -0.012583
12.98289 1.79930 8.96351 -0.012400 0.004898 0.009783
15.53425 0.15258 15.57984 -0.006971 -0.001429 -0.030961
13.09352 3.86965 11.43650 -0.016978 0.003455 -0.015301
15.97999 5.01546 12.26509 0.005887 0.014138 0.025665
13.33374 8.02109 16.96319 0.011319 0.014006 0.035415
17.08457 5.51769 5.57910 -0.008884 0.015164 0.032567
12.19490 10.55355 1.53849 -0.004392 0.007508 -0.016866
16.87900 10.30259 5.16271 0.011484 0.028152 0.008356
15.37159 8.17146 14.39598 0.008326 -0.003543 -0.031425
12.42277 12.14018 11.10033 -0.006187 0.005832 -0.017789
15.00189 11.26951 12.93686 -0.015437 0.001586 0.033938
12.69528 13.57255 16.82625 -0.013217 -0.012171 0.025591
16.11651 13.07399 6.80233 0.004256 -0.004985 -0.004844
12.01573 16.26220 2.01968 -0.040563 -0.017496 -0.022312
14.43555 13.41662 4.30990 -0.008283 -0.018968 0.017000
13.24509 13.25449 8.48863 -0.006301 0.014250 0.022619
15.74369 13.28098 15.27831 0.006342 0.012955 -0.028780
13.70872 15.77173 10.68423 0.002838 0.003615 -0.034315
16.26882 15.95253 12.73592 -0.023142 -0.012345 0.028143
1.37765 0.56932 1.55499 0.010486 0.006880 -0.018231
0.91017 3.41860 0.01490 0.002012 -0.010212 0.020036
4.06031 5.42932 5.37747 -0.005868 0.013806 0.013864
3.24202 2.14481 7.87257 0.000493 -0.015003 0.001162
5.85103 5.02048 10.58526 -0.006573 -0.010753 0.001969
17.13756 9.11820 1.25554 0.000948 0.000606 -0.001548
2.79763 9.21390 2.49561 0.007645 0.006315 0.006731
2.84471 7.56660 7.26857 0.011003 -0.009109 -0.009739
17.23066 8.39112 9.18263 -0.012493 0.032489 0.004103
4.01426 11.55580 13.55792 -0.010848 0.003909 0.018790
6.48119 10.12343 12.44586 -0.001013 0.004883 0.014953
17.03599 8.50672 15.27722 -0.004251 -0.011196 0.008618
1.46128 12.03022 1.55613 0.010300 -0.002367 -0.013059
4.84994 14.80635 14.00037 0.017025 -0.009725 -0.007331
3.16305 15.33568 11.37160 0.000202 0.019497 0.003425
3.06751 12.98216 16.24938 -0.000738 0.006192 0.000310
10.54373 5.76056 4.71850 -0.000646 0.001750 0.020422
11.58496 4.95627 11.73163 0.009287 -0.013851 -0.004542
8.60782 2.91907 15.59922 0.016770 -0.017311 -0.013581
10.21202 11.45969 5.57002 0.013786 0.008386 -0.006938
5.85350 7.27815 7.39950 -0.001907 -0.005118 -0.007154
6.54192 6.75138 15.63704 -0.011449 0.003819 -0.003397
6.93575 12.26238 9.86661 0.006528 0.015667 0.002988
8.87191 12.88279 15.55162 -0.018926 -0.004320 0.018021
15.93261 1.44152 5.61708 0.017140 -0.010907 0.003411
15.37273 2.54658 2.73517 0.016941 0.010937 0.018360
14.74993 2.32005 8.42651 0.004158 -0.008217 -0.002955
11.71720 2.01734 7.42439 -0.002159 -0.011451 0.001871
12.77775 0.12854 9.91455 0.014510 -0.000707 -0.004013
15.48386 6.33549 13.67804 -0.006048 0.004531 -0.024121
13.65303 0.37159 15.55049 0.003692 0.007254 0.002982
11.82762 6.99153 7.69385 -0.004061 -0.029184 0.009123
14.76321 9.40008 13.06087 -0.027391 -0.013289 0.026352
11.85549 11.93568 0.26246 -0.003336 0.007678 0.006683
15.67579 14.26844 5.45552 0.020180 0.013679 -0.001225
12.71331 14.64800 1.28275 0.014907 0.015992 -0.007822
16.49034 14.38535 13.83211 -0.003471 0.010851 0.023359
6.84362 4.16528 6.15079 0.006338 0.003702 0.007950
3.50192 2.11571 14.68988 -0.022562 -0.003055 -0.011241
3.46321 6.39682 15.42220 -0.004543 0.007493 -0.017729
4.75110 9.80167 15.72465 -0.001436 0.000664 -0.023500
1.39921 15.81423 6.58270 -0.014926 0.025778 -0.005166
7.13630 6.82582 3.85971 0.004987 0.035777 -0.000577
7.69630 10.48156 15.86881 0.007249 -0.001473 0.018642
7.45720 15.85075 1.55250 0.012434 0.022460 -0.028591
15.65441 16.72459 8.07556 -0.016253 -0.015746 -0.018922
13.14740 4.74881 1.85802 0.000880 -0.009070 0.010247
15.99235 16.00315 16.83089 0.018290 -0.025693 -0.013000
13.42203 2.60621 12.77053 0.000879 -0.025634 -0.009337
0.56483 6.58967 4.24097 0.011478 0.001804 -0.032034
15.27977 9.39416 4.88009 0.000519 0.014200 -0.002924
11.11497 13.47083 10.78099 0.004586 0.003999 -0.000804
15.31724 13.02042 2.70597 0.006211 -0.014237 -0.003298
12.92268 15.26833 12.30263 -0.019484 -0.012307 0.001662
4.44826 11.95615 6.75479 -0.008217 -0.007991 -0.029284
8.18748 8.20939 9.06201 0.011286 -0.009468 0.017160
13.32228 17.02561 3.11302 0.017197 -0.001499 -0.017917
13.83388 3.77527 5.12098 -0.012907 -0.013919 -0.003089
11.47475 6.90434 15.36077 -0.004488 0.013800 -0.012684
4.70075 2.62580 5.41733 0.007817 -0.004110 0.010394
5.82260 4.27719 3.44952 0.004047 -0.009141 0.008091
0.36441 1.69882 8.05116 0.007430 0.012247 0.010540
1.83374 0.52046 10.02842 -0.017837 0.003008 -0.004058
4.80593 3.01641 12.35803 -0.016182 0.005208 -0.000603
1.54207 3.14626 9.99169 0.005135 -0.016843 -0.013845
5.01022 5.61638 13.25829 -0.021165 0.010838 -0.000358
3.00973 4.80863 11.54985 -0.005087 -0.000230 -0.007879
16.41785 1.39550 16.31862 -0.009531 -0.003112 -0.011254
16.91092 6.26818 0.09902 -0.000133 -0.009028 0.004416
4.35231 8.27328 4.90388 -0.002227 -0.011397 0.004448
5.66809 9.69431 2.97520 -0.016906 -0.014320 0.020658
0.96716 5.36049 6.79630 0.024887 -0.018543 0.006289
1.88301 5.69269 9.33709 -0.010594 0.004659 -0.002327
4.81673 8.28773 13.59222 0.009325 0.000236 0.002469
0.10431 7.35432 8.20305 0.014429 -0.031044 -0.040072
4.31758 14.65843 5.61973 0.009079 0.011695 -0.001044
1.66857 14.75344 0.95441 0.002677 -0.010077 -0.006581
4.11636 0.13621 5.64755 0.023181 0.000931 -0.010839
5.66300 16.05762 3.84899 -0.068392 -0.001831 0.044940
3.03621 15.90885 3.38786 0.018245 0.002373 -0.013142
3.11323 14.09685 7.95342 0.004488 -0.010605 -0.001082
0.24755 13.47695 7.69381 -0.006816 0.007025 0.004608
1.14309 15.18450 9.47422 0.022063 -0.013896 0.001711
4.61105 0.32184 12.77156 0.003873 0.008128 0.005362
5.97058 15.72417 11.31554 0.009262 0.011275 -0.006473
17.11472 13.16095 16.34717 -0.016588 0.003613 -0.005905
9.72243 2.88693 5.50177 -0.003636 0.006328 0.007222
8.44172 4.29675 3.34323 0.002060 -0.004987 0.008252
8.69063 1.34887 7.49234 -0.002110 -0.000211 -0.006767
5.97409 1.23907 7.42720 -0.002574 -0.000539 0.001535
7.29006 0.30223 9.60869 0.000499 0.003624 -0.005111
10.23841 2.86971 13.23775 0.007187 0.001488 -0.008235
7.26240 2.90186 9.17969 0.004293 0.022343 0.014375
9.23215 5.39009 13.46220 0.014536 0.012478 0.001406
8.79304 4.11409 11.06088 -0.006004 -0.001130 -0.010823
6.30980 1.79571 14.19966 -0.013318 -0.001331 -0.035279
6.91857 5.68246 1.34901 0.008123 -0.005486 0.000054
9.90049 8.69226 4.68039 -0.005480 -0.000611 -0.001107
7.07721 8.42600 1.17263 -0.006206 -0.018909 0.006805
10.97712 10.34053 2.69534 -0.011292 -0.015854 -0.018344
8.33444 10.10185 3.09397 0.013879 -0.015708 0.007474
8.71481 6.98068 6.58552 0.001851 0.000094 -0.004716
7.91699 5.44296 8.76709 -0.022415 -0.005101 0.009681
10.19096 10.05024 13.82783 -0.003400 -0.002735 0.028124
10.92053 12.62376 13.72955 0.000719 0.019526 0.001163
11.40086 10.95895 11.66504 0.022276 -0.003600 -0.017850
8.86754 11.86714 12.25883 0.001022 0.017070 -0.006874
8.89250 6.92878 0.05782 0.079254 -0.060813 -0.112065
6.91591 11.19579 1.08860 -0.000157 0.019656 -0.020306
10.33213 14.61483 5.57111 -0.009667 -0.011484 0.018015
10.24990 0.20538 5.57516 -0.021226 0.022825 0.012989
10.75515 16.03023 3.18745 0.001854 0.005845 0.004295
8.36219 15.93044 4.36115 -0.056803 0.002031 -0.039724
8.88391 13.37314 7.58822 -0.000196 0.016744 0.004338
6.05699 14.02197 7.74447 0.004537 0.008172 0.008257
9.84855 15.09523 13.84208 0.003077 -0.008190 0.006266
7.87067 14.92494 9.58672 -0.022391 0.002307 -0.001802
9.40657 0.52806 14.14966 -0.001664 0.001372 0.002022
8.46273 16.36844 11.84516 -0.015987 -0.007616 0.004605
5.83651 12.65177 15.63542 -0.017541 0.008573 -0.005814
11.71277 0.19040 0.75892 0.013694 -0.004333 0.007597
13.30420 2.28583 0.49111 -0.001728 0.000482 -0.002781
16.69530 4.08243 4.87408 -0.001056 -0.022019 -0.018050
12.71015 3.04415 10.03758 0.026146 -0.005426 -0.014080
0.21477 5.10917 11.39281 0.003733 -0.013035 0.000472
14.60223 4.73108 11.34845 0.009066 0.004926 -0.010267
11.24065 1.80267 15.73029 0.008332 -0.010929 0.001811
14.35663 7.45057 0.97497 -0.081886 0.046640 0.027199
12.53271 9.25475 0.54567 0.003207 -0.000036 -0.004077
16.52739 11.67555 6.02867 -0.007359 -0.003658 0.002611
0.42698 10.55150 3.71669 -0.001250 0.005012 -0.010024
15.70071 6.13289 6.23243 -0.018181 0.026634 0.031656
11.28490 7.79318 6.64880 -0.031903 0.040909 -0.034555
15.36910 11.88791 14.44078 -0.016420 0.007091 0.011313
16.35700 11.55316 12.01566 0.004290 0.042580 -0.093201
13.73881 12.04181 12.14398 -0.012594 0.001911 0.013546
14.20838 8.35452 15.60318 -0.000801 0.001793 -0.010861
12.27653 6.83597 16.55082 0.013047 -0.016403 0.026621
14.66646 12.94178 7.66266 -0.012659 0.001595 0.015068
11.80806 13.33777 7.50113 -0.000658 0.004937 0.001109
13.03995 11.99060 9.55057 0.005381 -0.000366 -0.006677
13.59928 14.60611 9.42799 0.000492 0.008856 0.000374
15.96984 17.08564 13.95864 -0.005976 -0.001081 -0.002345
0.49020 16.23868 11.95748 -0.010086 -0.005017 -0.015018
15.23963 16.00568 11.40495 0.011730 0.002301 -0.001947
14.28704 13.51687 16.15399 0.005841 0.003072 -0.002275
11.62738 14.18372 15.70792 0.013785 -0.006750 -0.004563
17.01309 4.80538 2.16344 0.000551 -0.006026 -0.004009
1.64565 0.97365 16.06732 0.008327 0.004619 -0.022107
3.95799 10.74225 4.48881 0.021101 0.004117 -0.002035
0.21569 8.00862 10.19088 0.017475 -0.021107 0.030655
1.76162 7.63834 17.04542 0.009059 -0.009159 -0.016753
16.19881 8.76991 9.16656 -0.002668 -0.012546 -0.012484
7.03113 0.80963 16.44968 0.004174 -0.002659 -0.012970
5.97197 2.96568 16.45169 0.026802 0.014263 0.001834
10.77392 3.42686 3.33998 -0.012640 0.000331 -0.012144
8.40565 10.11348 10.58644 -0.014761 -0.014755 -0.008101
7.09054 13.36246 0.41402 0.000644 -0.008709 -0.004850
10.84832 16.86773 12.27459 -0.007623 -0.010699 -0.027570
15.46743 4.13194 0.46793 0.003894 0.002272 0.001527
16.20716 3.80549 13.10847 -0.001441 -0.004781 -0.003185
0.60624 9.54731 6.01577 -0.008791 -0.000507 0.004895
13.41296 10.76277 2.36443 -0.019779 0.000051 0.020065
12.22045 7.65877 8.47426 0.001664 0.030668 0.014869
12.66114 6.37350 7.31827 0.005686 -0.008561 -0.023555
13.24549 14.29637 4.12039 0.011582 0.012054 -0.002267
0.56484 15.53769 3.09797 0.023014 -0.006290 0.022583
13.88641 12.16682 4.91154 0.012488 -0.001889 0.000809
0.92385 1.01819 2.46040 -0.003813 -0.002792 0.009022
1.87860 3.64424 0.50342 -0.034403 -0.003458 0.002358
3.28954 4.96657 6.01705 0.025681 -0.007228 -0.002038
2.82893 3.00461 7.30592 0.006556 -0.005752 -0.016456
6.03739 6.10462 10.70441 0.002397 -0.002408 0.006671
16.32990 9.78430 0.89994 0.036162 -0.001418 0.006639
2.43910 8.17478 2.62062 0.009708 0.001263 0.011383
2.26295 8.29901 6.67504 0.012040 -0.010016 -0.007804
2.93883 11.35447 13.72211 0.036290 -0.004920 0.006353
5.85109 9.61355 11.68022 0.011275 0.017246 -0.005706
0.60770 8.18275 14.59343 -0.036875 -0.007906 0.000656
0.86806 12.59123 2.30104 -0.011772 0.005809 -0.000965
5.92590 14.88146 14.25663 -0.018393 0.003194 -0.004497
2.73797 14.46348 11.90500 0.014900 0.010941 0.012708
3.12694 11.88398 16.40295 -0.006487 -0.010656 -0.002421
10.81461 6.10344 3.69878 -0.015789 0.006199 -0.004714
11.37991 5.49255 10.78708 0.007189 -0.006086 -0.010094
8.51011 3.90548 15.09668 0.009408 -0.004175 -0.015117
11.26213 11.12015 5.67850 -0.012706 0.007992 -0.006301
5.90533 8.38264 7.51256 0.002006 0.004417 -0.003524
6.86241 5.69782 15.49256 -0.010115 -0.009860 -0.000085
6.47202 11.46000 9.25702 0.011389 -0.005514 0.001963
9.44883 11.94563 15.66528 -0.009067 0.001352 0.006402
16.90285 1.09310 5.21457 -0.014932 0.016837 0.002583
15.29858 1.45248 2.67008 -0.011071 -0.015586 0.003891
14.65918 3.34673 8.03434 -0.001917 0.005365 -0.006414
12.40821 1.81766 6.57956 -0.030712 -0.010889 -0.003340
12.03535 16.72658 9.30356 0.024666 0.000266 0.003630
16.00053 5.83336 14.52243 0.011065 -0.006203 0.003173
13.43862 0.90452 14.60821 0.012857 0.009160 -0.003700
13.67111 9.21293 13.06228 0.023396 0.002198 0.010823
11.65119 11.36054 16.49025 -0.000300 -0.010255 -0.011537
15.23871 15.18360 5.87433 -0.008641 0.011647 0.008705
12.47549 13.89124 2.05121 -0.003688 -0.012127 -0.001870
16.78556 13.56286 13.15323 -0.007870 -0.011528 0.002037
2.38436 1.04202 1.51372 -0.013260 0.000226 -0.008389
1.06392 3.64921 16.09382 -0.012036 0.002799 -0.019053
3.55235 5.62446 4.41721 0.016579 -0.004203 -0.006726
3.95034 2.61533 8.58580 -0.027797 -0.013283 0.010656
5.26496 4.94319 9.64825 0.020650 -0.009441 -0.006412
16.65800 8.53569 2.06328 0.012951 -0.005266 0.007724
3.29018 9.21433 1.50272 -0.015279 0.011181 -0.006569
3.22830 8.15369 8.12336 -0.004746 -0.012315 0.008399
4.10752 11.91686 12.52058 0.015852 0.005947 -0.014070
7.20697 9.32569 12.70565 -0.004533 0.005838 0.010084
17.13279 9.60666 15.35441 -0.009984 0.012911 0.006391
2.50718 12.22484 1.87477 -0.014335 -0.003367 -0.006076
4.36423 15.47754 14.73888 -0.014720 0.005950 -0.003162
3.60492 14.89865 10.45669 -0.015875 0.018960 -0.009067
3.71264 13.36733 17.06810 -0.021018 -0.004694 0.004106
11.52292 5.51442 5.17647 -0.036311 -0.001211 -0.000160
11.85382 5.74571 12.45724 -0.012489 -0.010622 0.004724
8.94625 3.10165 16.63307 -0.012715 -0.015616 0.005638
9.67349 10.85639 6.32526 -0.008276 -0.008073 0.011963
5.32516 6.97378 8.32843 0.018654 -0.002908 -0.004860
7.32939 7.30489 15.08626 -0.026728 -0.003999 0.007257
6.06812 12.81833 10.27916 0.022174 -0.000215 -0.003850
8.33707 12.70229 14.59214 0.013216 0.009577 -0.014596
15.20610 0.65429 5.33783 0.000732 0.003800 0.009508
16.39176 2.77722 2.37443 -0.037387 0.004075 -0.001105
15.19966 2.46744 9.42952 -0.019260 -0.004328 0.006363
11.65537 3.12490 7.43465 -0.004480 0.005116 -0.000215
12.17645 0.48349 10.77604 0.014073 0.003581 0.002111
14.43583 5.97564 13.77104 0.014944 0.002074 -0.012972
13.28838 16.49177 15.35775 0.023292 0.009644 0.004120
15.11353 9.01871 12.08448 0.008036 0.005902 -0.000566
10.87347 12.37873 0.53144 0.028358 0.003617 -0.004389
16.55630 14.55551 4.86028 -0.011567 -0.009520 0.005713
13.78754 14.84571 1.46219 -0.024743 0.001321 -0.008654
0.21511 14.69765 14.29022 -0.018913 0.001473 -0.001849
6.52718 4.19505 7.19838 -0.006340 -0.000687 0.028747
7.41632 3.24108 6.01533 -0.007562 -0.013004 -0.009939
7.52955 5.00054 5.98489 -0.003841 0.019268 -0.008754
3.59951 3.12787 15.10638 0.010389 0.025512 0.013863
2.51054 2.02645 14.22276 0.017199 -0.004530 -0.013710
3.55375 1.39984 15.51907 0.008158 -0.022782 0.026566
3.36469 7.04374 16.29944 0.005656 0.025987 0.027168
2.53609 6.44639 14.83215 0.016276 0.010591 -0.019178
3.58401 5.36473 15.78576 0.014018 -0.020356 0.007914
5.19000 8.91086 16.18576 0.022261 -0.014530 0.012116
4.94721 10.65989 16.36699 0.014170 0.022732 0.017306
3.65591 9.63685 15.68587 0.010788 0.000836 -0.005350
0.39959 16.21312 6.39664 0.005458 -0.007770 0.010090
2.08005 16.65597 6.74891 0.011510 0.001884 0.005260
1.71075 15.29376 5.66521 0.010823 -0.014049 -0.021608
6.27090 7.42080 3.55264 0.000278 -0.003999 0.001247
7.12176 6.73637 4.94704 0.001541 -0.002907 0.029397
8.02588 7.40579 3.58023 0.004832 0.003246 0.001633
7.01008 9.68522 16.14651 -0.015541 -0.003408 0.000550
7.81697 10.50556 14.77958 -0.002046 0.005967 -0.027455
8.67703 10.19302 16.27990 -0.015660 0.013574 0.004517
7.27800 14.79495 1.20963 -0.010786 -0.020806 0.010339
6.76920 16.49829 0.99049 -0.009412 0.005003 0.011902
8.49824 16.11535 1.32296 -0.015957 -0.000371 0.025150
16.26700 15.91544 7.68103 0.019240 -0.004802 -0.007768
15.76198 16.69172 9.16909 0.009284 0.001796 0.029934
14.60376 16.49715 7.84048 0.017977 0.014703 -0.004690
12.31150 4.40874 2.49300 0.007561 -0.012880 0.002135
13.70492 5.53305 2.38237 0.013957 0.011421 0.008355
12.71824 5.17597 0.93933 0.001082 0.001177 -0.024868
17.05384 15.72997 16.79402 -0.016821 0.005702 -0.010505
15.38519 15.09918 16.85659 -0.016620 -0.012487 -0.000723
15.83075 16.50850 0.64771 -0.010513 0.010958 0.023069
14.34612 2.04207 12.57667 0.002257 -0.000803 -0.005066
13.52133 3.09308 13.75166 0.001657 0.019003 0.027441
12.57031 1.91581 12.82519 -0.008499 -0.000923 -0.000675
0.94445 7.53741 4.64617 -0.002134 0.008818 0.019298
1.39777 6.08136 3.73447 0.002298 -0.012516 0.002160
17.03633 6.82470 3.48750 -0.008346 -0.002480 -0.004029
14.65655 9.90587 4.13237 0.007790 0.017710 -0.013991
15.44459 8.36525 4.53489 0.018150 -0.018389 -0.008916
14.69734 9.33718 5.81186 0.013410 0.010754 0.017853
11.41625 14.37557 10.25355 0.015198 0.014351 -0.007416
10.45164 12.91465 10.09601 0.026529 -0.005341 0.003901
10.50237 13.75674 11.63839 0.013583 0.002631 0.013269
15.77694 13.91694 2.26600 0.002622 0.023222 -0.005697
16.12496 12.31128 2.93394 0.001877 -0.005068 0.004522
14.67529 12.55181 1.95188 -0.012496 -0.004119 -0.005407
13.48232 14.41725 12.71442 0.012216 -0.011763 0.007011
13.09637 16.12724 12.96835 0.011026 0.023708 0.013882
11.86638 15.03082 12.34734 -0.006858 0.006660 -0.016525
3.49614 11.65124 6.30320 0.001748 0.011962 -0.000926
5.26757 11.59869 6.11804 0.005604 0.015114 -0.000408
4.52814 11.45669 7.73223 0.004413 -0.010288 0.029246
9.21803 8.06370 9.41986 -0.016025 -0.013230 -0.014472
8.13744 9.19627 8.58297 -0.008727 0.026327 -0.018101
7.53816 8.22665 9.94798 -0.013758 -0.001658 0.007308
13.42347 16.44643 4.03933 -0.006786 -0.019843 0.026513
14.30141 17.02589 2.61627 -0.011014 -0.004917 -0.018645
13.05059 0.90546 3.38189 -0.014123 0.030149 0.008437
13.75503 3.95022 6.19924 0.009604 0.002473 0.030235
13.75610 4.75626 4.63331 0.008355 0.024144 -0.010982
12.97227 3.16928 4.80293 0.018153 -0.017209 -0.004914
15.90230 6.68501 7.02171 0.012800 -0.013460 -0.021301
11.07225 6.33160 8.15243 -0.021280 -0.022728 0.020641
0.67528 9.22701 8.95391 0.024162 0.025346 -0.003769
16.20406 11.86368 11.10679 -0.000561 -0.026758 0.073401
10.17474 9.17403 13.40986 -0.000813 -0.013841 -0.010213
9.17849 6.43810 16.41492 -0.055793 0.060400 0.097094
15.10553 6.92567 0.63740 0.056370 -0.038604 -0.037647
10.73178 7.71194 15.43849 -0.009490 0.020825 0.010187
12.10480 7.08748 14.47496 0.011463 0.004812 -0.022080
10.95181 5.95117 15.20589 0.001154 -0.025661 0.013386
-----------------------------------------------------------------------------------
total drift: 0.017893 -0.034998 0.068375
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.6158524545 eV
energy without entropy= -2278.6397141780 energy(sigma->0) = -2278.62380636
d Force = 0.2330821E-03[ 0.449E-04, 0.421E-03] d Energy = 0.2618111E-03-0.287E-04
d Force =-0.4690570E+01[-0.469E+01,-0.469E+01] d Ewald =-0.4690570E+01 0.430E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.3036597E-02 (-0.7579064E-01)
number of electron 1204.0000303 magnetization
augmentation part 54.0003369 magnetization
free energy = -0.227861889293E+04 energy without entropy= -0.227864273645E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1542184E-02 (-0.1970442E-02)
number of electron 1204.0000303 magnetization
augmentation part 53.9989056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
0.8977
free energy = -0.227862043512E+04 energy without entropy= -0.227864425020E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) : 0.1910706E-03 (-0.6015456E-04)
number of electron 1204.0000303 magnetization
augmentation part 53.9991097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
1.0848 1.6303
free energy = -0.227862024405E+04 energy without entropy= -0.227864407307E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6854438E-04 (-0.4642096E-04)
number of electron 1204.0000303 magnetization
augmentation part 53.9995338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
1.9929 0.8842 0.8842
free energy = -0.227862017550E+04 energy without entropy= -0.227864400993E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2481218E-05 (-0.8651269E-05)
number of electron 1204.0000303 magnetization
augmentation part 53.9995338 magnetization
free energy = -0.227862017302E+04 energy without entropy= -0.227864400606E+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 -89.5364 2 -90.0214 3 -90.3163 4 -88.7096 5 -89.6892
6 -88.9306 7 -90.0644 8 -89.3061 9 -89.2778 10 -88.8816
11 -89.1063 12 -88.9109 13 -89.4465 14 -88.7712 15 -88.6153
16 -89.9265 17 -89.9598 18 -90.1865 19 -91.0539 20 -89.6498
21 -88.6957 22 -89.5374 23 -89.0584 24 -88.2279 25 -90.1713
26 -89.0838 27 -89.3255 28 -90.1080 29 -89.1523 30 -89.2100
31 -87.7236 32 -89.1816 33 -89.3677 34 -89.2025 35 -90.0476
36 -88.8915 37 -88.5847 38 -89.3079 39 -88.0165 40 -90.6977
41 -91.4072 42 -90.9962 43 -90.1597 44 -89.0306 45 -89.9130
46 -89.2337 47 -90.1649 48 -88.5964 49 -90.5369 50 -89.1832
51 -88.9329 52 -89.3658 53 -88.6048 54 -89.4152 55 -89.4979
56 -89.3007 57 -89.2696 58 -89.0117 59 -89.0752 60 -89.4373
61 -89.5021 62 -89.5234 63 -89.7668 64 -89.8199 65 -88.0934
66 -90.4638 67 -90.2587 68 -89.3407 69 -89.8664 70 -54.0739
71 -54.2837 72 -52.8784 73 -53.4635 74 -52.8936 75 -53.3534
76 -53.1256 77 -53.1142 78 -54.7717 79 -52.7592 80 -52.9998
81 -53.3981 82 -53.2721 83 -52.9329 84 -52.8955 85 -53.1363
86 -53.2256 87 -52.2975 88 -52.5273 89 -53.6824 90 -53.1247
91 -52.8426 92 -53.4071 93 -51.9092 94 -53.4090 95 -54.2407
96 -52.9053 97 -53.4591 98 -53.1391 99 -53.3941 100 -53.3177
101 -54.4195 102 -53.1675 103 -53.1140 104 -53.1692 105 -53.3987
106 -53.3707 107 -52.5922 108 -52.9007 109 -52.7537 110 -52.5556
111 -53.1550 112 -52.4361 113 -51.6320 114 -54.5440 115 -52.8619
116 -53.7769 117 -53.2063 118 -52.6822 119 -53.3744 120 -52.9043
121 -52.8116 122 -53.1822 123 -52.6811 124 -53.1416 125 -52.6544
126 -53.6286 127 -53.4140 128 -54.0973 129 -75.3308 130 -75.0683
131 -75.3289 132 -75.4517 133 -75.0887 134 -75.4000 135 -74.9415
136 -75.2551 137 -75.7294 138 -76.5278 139 -75.2032 140 -74.9679
141 -75.5886 142 -75.5800 143 -74.6523 144 -75.7003 145 -75.9941
146 -75.6829 147 -75.9992 148 -77.3100 149 -76.1080 150 -75.5590
151 -75.5465 152 -75.3630 153 -75.1505 154 -75.2419 155 -75.5661
156 -75.5582 157 -75.3083 158 -75.6498 159 -75.5955 160 -75.4565
161 -74.4115 162 -75.1807 163 -71.5563 164 -74.4438 165 -75.0141
166 -75.0174 167 -75.3521 168 -74.8707 169 -75.4241 170 -75.0455
171 -75.2679 172 -74.9124 173 -75.2746 174 -74.9507 175 -75.1713
176 -75.1506 177 -74.6988 178 -73.5356 179 -76.0814 180 -76.0221
181 -76.1218 182 -77.2823 183 -75.6515 184 -75.5457 185 -75.2120
186 -75.4272 187 -75.1161 188 -75.4102 189 -74.2090 190 -75.8593
191 -76.5291 192 -75.7427 193 -74.9246 194 -75.5215 195 -75.0533
196 -75.4324 197 -75.4976 198 -75.4403 199 -75.5255 200 -75.3908
201 -75.2976 202 -75.1519 203 -75.5027 204 -75.4351 205 -75.4559
206 -75.3917 207 -75.2059 208 -75.6476 209 -75.5959 210 -75.4050
211 -75.4464 212 -75.5392 213 -75.4019 214 -75.3517 215 -75.5432
216 -75.1908 217 -36.7882 218 -35.8493 219 -35.1783 220 -37.0000
221 -35.7824 222 -37.1045 223 -35.1831 224 -35.0764 225 -35.4781
226 -34.9435 227 -34.0265 228 -35.3103 229 -37.6222 230 -35.2665
231 -35.4511 232 -35.4341 233 -36.6824 234 -36.6781 235 -35.6270
236 -36.0459 237 -35.4333 238 -37.6802 239 -38.0096 240 -36.9466
241 -37.1917 242 -36.7310 243 -37.1089 244 -37.0411 245 -37.0521
246 -36.6039 247 -36.8206 248 -37.2478 249 -37.1105 250 -36.5877
251 -36.9198 252 -36.9348 253 -37.1033 254 -36.2180 255 -36.1719
256 -36.8734 257 -37.0115 258 -36.4760 259 -37.1463 260 -36.0862
261 -37.3609 262 -38.1011 263 -36.8837 264 -37.2548 265 -36.9975
266 -37.1270 267 -37.1879 268 -37.0337 269 -36.8583 270 -37.2356
271 -37.3121 272 -36.9616 273 -37.7567 274 -37.9637 275 -36.9939
276 -37.2001 277 -36.8446 278 -37.2515 279 -36.9797 280 -37.0739
281 -36.5238 282 -36.6287 283 -37.2636 284 -37.1054 285 -36.7608
286 -36.8458 287 -36.8513 288 -37.1256 289 -36.1932 290 -36.6518
291 -36.8894 292 -37.0133 293 -36.3792 294 -37.0762 295 -36.1230
296 -37.4212 297 -38.2514 298 -36.9305 299 -37.1244 300 -36.9398
301 -37.1327 302 -37.2977 303 -37.0323 304 -37.0123 305 -37.1976
306 -37.4211 307 -37.1736 308 -36.5900 309 -36.5698 310 -36.6852
311 -36.7982 312 -36.7468 313 -36.8184 314 -36.6191 315 -36.6409
316 -36.6836 317 -36.3449 318 -36.2084 319 -36.5305 320 -37.0786
321 -36.9790 322 -37.1514 323 -36.3627 324 -36.4590 325 -36.4341
326 -35.5753 327 -35.5558 328 -35.5518 329 -37.7155 330 -38.0828
331 -38.0502 332 -36.8747 333 -36.7326 334 -36.8559 335 -37.6031
336 -37.4661 337 -37.2158 338 -37.1576 339 -37.1533 340 -37.3148
341 -36.5250 342 -36.6081 343 -36.4858 344 -37.1827 345 -37.2403
346 -37.2685 347 -36.6836 348 -36.7011 349 -36.6615 350 -36.6984
351 -36.6107 352 -36.5606 353 -37.0256 354 -36.9713 355 -36.9408
356 -36.5616 357 -36.6565 358 -36.5203 359 -36.8676 360 -36.8848
361 -37.0206 362 -36.4577 363 -36.5418 364 -36.5263 365 -37.4177
366 -37.6275 367 -37.5512 368 -37.1594 369 -37.2277 370 -37.3475
371 -39.2404 372 -36.7373 373 -37.0331 374 -39.7866 375 -39.5832
376 -38.9818 377 -39.7667 378 -36.3674 379 -36.5262 380 -36.2319
E-fermi : 0.7703 XC(G=0): -7.1801 alpha+bet : -6.6242
Fermi energy: 0.7702896967
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6553 2.00000
2 -21.2219 2.00000
3 -20.6777 2.00000
4 -20.5420 2.00000
5 -20.5247 2.00000
6 -20.4106 2.00000
7 -20.3515 2.00000
8 -20.2856 2.00000
9 -20.2568 2.00000
10 -20.2272 2.00000
11 -20.2041 2.00000
12 -20.1745 2.00000
13 -20.1606 2.00000
14 -20.1214 2.00000
15 -20.1187 2.00000
16 -20.0818 2.00000
17 -20.0305 2.00000
18 -19.9307 2.00000
19 -19.8857 2.00000
20 -19.8429 2.00000
21 -19.8173 2.00000
22 -19.7880 2.00000
23 -19.7513 2.00000
24 -19.7367 2.00000
25 -19.7072 2.00000
26 -19.6933 2.00000
27 -19.6836 2.00000
28 -19.6465 2.00000
29 -19.6327 2.00000
30 -19.6245 2.00000
31 -19.5956 2.00000
32 -19.5776 2.00000
33 -19.5371 2.00000
34 -19.4979 2.00000
35 -19.4793 2.00000
36 -19.4625 2.00000
37 -19.4383 2.00000
38 -19.4147 2.00000
39 -19.3668 2.00000
40 -19.3413 2.00000
41 -19.3249 2.00000
42 -19.3172 2.00000
43 -19.2991 2.00000
44 -19.2906 2.00000
45 -19.2497 2.00000
46 -19.2399 2.00000
47 -19.2075 2.00000
48 -19.2016 2.00000
49 -19.1931 2.00000
50 -19.1647 2.00000
51 -19.1570 2.00000
52 -19.1352 2.00000
53 -19.1175 2.00000
54 -19.0990 2.00000
55 -19.0740 2.00000
56 -19.0613 2.00000
57 -19.0460 2.00000
58 -19.0416 2.00000
59 -19.0202 2.00000
60 -18.9877 2.00000
61 -18.9735 2.00000
62 -18.9654 2.00000
63 -18.9630 2.00000
64 -18.9438 2.00000
65 -18.9155 2.00000
66 -18.8813 2.00000
67 -18.8777 2.00000
68 -18.8727 2.00000
69 -18.8684 2.00000
70 -18.8124 2.00000
71 -18.7990 2.00000
72 -18.7927 2.00000
73 -18.7751 2.00000
74 -18.7476 2.00000
75 -18.7184 2.00000
76 -18.6817 2.00000
77 -18.6672 2.00000
78 -18.6479 2.00000
79 -18.6310 2.00000
80 -18.5902 2.00000
81 -18.5067 2.00000
82 -18.3863 2.00000
83 -18.3593 2.00000
84 -18.3103 2.00000
85 -18.0669 2.00000
86 -17.9794 2.00000
87 -17.1851 2.00000
88 -15.1697 2.00000
89 -13.6391 2.00000
90 -13.5684 2.00000
91 -13.2535 2.00000
92 -13.0675 2.00000
93 -12.9726 2.00000
94 -12.8679 2.00000
95 -12.7924 2.00000
96 -12.7614 2.00000
97 -12.7381 2.00000
98 -12.6935 2.00000
99 -12.6446 2.00000
100 -12.5817 2.00000
101 -12.5475 2.00000
102 -12.5031 2.00000
103 -12.4867 2.00000
104 -12.4401 2.00000
105 -12.4185 2.00000
106 -12.3910 2.00000
107 -12.3580 2.00000
108 -12.3289 2.00000
109 -12.3027 2.00000
110 -12.2902 2.00000
111 -12.2500 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
19.127 26.690 0.002 0.012 -0.014 0.004 0.022 -0.026
26.690 37.248 0.003 0.016 -0.019 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.012 0.016 0.001 4.274 0.000 0.001 7.970 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.976
0.004 0.006 7.969 0.001 0.003 14.871 0.002 0.006
0.022 0.030 0.001 7.970 0.001 0.002 14.872 0.001
-0.026 -0.037 0.003 0.001 7.976 0.006 0.001 14.884
total augmentation occupancy for first ion, spin component: 1
7.430 -3.295 0.128 -0.991 -1.034 -0.052 0.388 0.445
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0.128 -0.111 3.277 0.107 -0.263 -0.834 -0.022 0.058
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0.388 -0.209 -0.022 -0.926 -0.288 0.004 0.254 0.122
0.445 -0.326 0.058 -0.293 -1.318 -0.011 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 1004.60753 1004.60753 1004.60753
Ewald -5190.59697 -8224.06884 -4991.27782 659.71592 -1725.57225 955.79495
Hartree 12985.70723 10546.42236 12494.73471 425.70897 -1726.20034 464.07074
E(xc) -4964.83032 -4966.67886 -4963.71348 1.46470 0.60098 1.39460
Local -22740.63690-17314.83651-22373.34004 -1051.63021 3504.35764 -1345.49566
n-local -578.80631 -583.15807 -545.58592 -12.46122 -3.96534 6.70740
augment 254.31264 256.92074 246.22769 0.64329 -2.24281 -5.05864
Kinetic 19017.58722 19116.80176 18895.53432 -20.16240 -37.11123 -104.50489
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -212.6559011 -163.9898872 -232.8130027 3.2790531 9.8666527 -27.0915011
in kB -67.2093331 -51.8285686 -73.5799316 1.0363360 3.1183294 -8.5621970
external PRESSURE = -64.2059444 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.235750000 0.000000000 0.000000000 0.058018943 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.235750000 17.150000000 17.150000000 0.058018943 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.285E+02 -.114E+02 0.395E+02 -.322E+02 0.126E+02 -.432E+02 0.374E+01 -.117E+01 0.370E+01 0.260E-03 0.134E-03 0.896E-04
0.363E+02 -.933E+01 0.253E+02 -.394E+02 0.118E+02 -.289E+02 0.313E+01 -.248E+01 0.368E+01 0.151E-03 0.598E-03 0.139E-03
0.915E+01 0.402E+02 0.129E+02 -.842E+01 -.453E+02 -.146E+02 -.716E+00 0.513E+01 0.166E+01 0.228E-03 0.166E-03 0.183E-03
0.363E+02 0.982E+01 -.465E+02 -.392E+02 -.101E+02 0.510E+02 0.293E+01 0.310E+00 -.454E+01 0.113E-03 0.458E-03 0.588E-03
0.864E+01 -.408E+02 0.303E+02 -.718E+01 0.455E+02 -.330E+02 -.145E+01 -.466E+01 0.270E+01 0.115E-03 -.187E-03 -.143E-03
0.400E+02 0.330E+02 0.436E+02 -.433E+02 -.356E+02 -.470E+02 0.330E+01 0.260E+01 0.332E+01 0.384E-03 0.296E-03 0.106E-03
0.342E+02 -.172E+02 -.137E+02 -.374E+02 0.187E+02 0.181E+02 0.322E+01 -.149E+01 -.439E+01 0.211E-03 0.776E-04 -.196E-03
-.252E+02 -.358E+02 0.107E+02 0.275E+02 0.402E+02 -.129E+02 -.228E+01 -.434E+01 0.220E+01 -.166E-03 -.561E-04 0.369E-03
-.281E+02 0.264E+02 -.366E+01 0.321E+02 -.300E+02 0.474E+01 -.400E+01 0.355E+01 -.108E+01 0.164E-03 -.196E-03 0.661E-03
0.181E+02 0.289E+02 0.214E+02 -.213E+02 -.312E+02 -.252E+02 0.317E+01 0.238E+01 0.379E+01 -.316E-03 -.163E-06 0.107E-03
-.270E+02 0.290E+02 -.257E+02 0.297E+02 -.333E+02 0.278E+02 -.269E+01 0.425E+01 -.209E+01 -.145E-03 -.533E-03 -.170E-03
-.393E+01 -.431E+02 -.338E+02 0.470E+01 0.472E+02 0.371E+02 -.769E+00 -.413E+01 -.329E+01 -.295E-03 0.251E-03 0.163E-04
0.345E+02 -.365E+01 -.309E+01 -.402E+02 0.236E+01 0.335E+01 0.563E+01 0.128E+01 -.282E+00 -.699E-03 -.273E-03 -.182E-03
0.428E+02 0.301E+02 0.159E+02 -.476E+02 -.316E+02 -.181E+02 0.475E+01 0.159E+01 0.228E+01 -.621E-03 0.299E-03 -.166E-03
-.347E+02 0.280E+02 0.279E+02 0.388E+02 -.298E+02 -.311E+02 -.406E+01 0.183E+01 0.322E+01 0.417E-04 0.254E-03 -.237E-03
0.587E+01 0.471E+02 -.482E+02 -.551E+01 -.496E+02 0.529E+02 -.354E+00 0.249E+01 -.471E+01 -.243E-03 0.150E-03 0.221E-03
-.534E+02 -.840E+01 -.298E+02 0.585E+02 0.770E+01 0.316E+02 -.506E+01 0.681E+00 -.180E+01 0.600E-03 -.102E-03 0.490E-03
0.357E+01 -.533E+02 0.142E+02 -.377E+01 0.582E+02 -.165E+02 0.185E+00 -.486E+01 0.229E+01 0.572E-04 0.379E-03 0.931E-04
0.298E+02 -.137E+02 -.450E+02 -.329E+02 0.138E+02 0.494E+02 0.313E+01 -.119E+00 -.441E+01 -.117E-03 0.439E-04 0.570E-03
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0.871E+01 -.455E+02 -.190E+02 -.101E+02 0.505E+02 0.203E+02 0.136E+01 -.501E+01 -.136E+01 -.773E-03 0.849E-04 0.219E-03
0.108E+02 -.222E+02 -.430E+02 -.112E+02 0.232E+02 0.484E+02 0.404E+00 -.948E+00 -.541E+01 -.253E-03 -.326E-03 0.163E-03
0.102E+02 -.533E+02 0.194E+02 -.106E+02 0.583E+02 -.218E+02 0.405E+00 -.491E+01 0.231E+01 -.976E-04 -.331E-03 0.212E-03
0.346E+02 0.183E+02 0.166E+02 -.389E+02 -.213E+02 -.182E+02 0.426E+01 0.291E+01 0.150E+01 -.356E-03 -.583E-03 0.187E-03
0.235E+02 -.578E+02 -.651E+02 -.220E+02 0.623E+02 0.715E+02 -.144E+01 -.448E+01 -.641E+01 0.127E-03 0.491E-03 0.711E-03
0.813E+01 0.240E+02 -.407E+02 -.119E+02 -.273E+02 0.431E+02 0.378E+01 0.335E+01 -.240E+01 -.424E-03 -.853E-03 0.528E-03
-.339E+02 -.597E+02 -.103E+02 0.373E+02 0.640E+02 0.913E+01 -.342E+01 -.430E+01 0.113E+01 0.880E-04 0.773E-03 -.165E-03
-.229E+02 -.281E+01 0.910E+02 0.218E+02 0.549E+01 -.989E+02 0.108E+01 -.267E+01 0.781E+01 -.482E-03 0.601E-03 -.268E-02
0.225E+01 0.102E+03 0.405E+02 -.241E+01 -.110E+03 -.439E+02 0.153E+00 0.761E+01 0.333E+01 0.727E-04 -.217E-03 -.240E-03
-.298E+02 0.484E+02 0.638E+02 0.325E+02 -.526E+02 -.706E+02 -.265E+01 0.410E+01 0.671E+01 0.101E-03 -.127E-02 -.212E-02
-.582E+02 0.473E+02 0.105E+02 0.645E+02 -.517E+02 -.131E+02 -.627E+01 0.435E+01 0.258E+01 0.664E-03 0.778E-05 -.601E-03
0.372E+02 -.317E+02 0.119E+02 -.411E+02 0.359E+02 -.115E+02 0.388E+01 -.415E+01 -.387E+00 -.155E-03 0.784E-03 -.363E-03
-.206E+02 -.303E+01 0.602E+02 0.237E+02 0.394E+01 -.647E+02 -.308E+01 -.900E+00 0.450E+01 0.415E-03 0.353E-03 -.658E-03
0.190E+02 0.429E+02 0.999E+01 -.218E+02 -.478E+02 -.110E+02 0.282E+01 0.497E+01 0.103E+01 -.213E-03 -.462E-03 -.501E-03
-----------------------------------------------------------------------------------------------
-.190E+02 0.139E+02 0.273E+02 -.497E-13 0.860E-12 0.146E-11 0.190E+02 -.139E+02 -.272E+02 -.295E-01 -.391E-01 -.387E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68467 1.48128 17.06777 -0.013655 -0.012137 -0.006613
4.53761 1.47323 6.59239 0.007248 0.005503 0.020712
16.95947 4.72509 0.68397 -0.008007 -0.004868 0.010538
5.36442 4.12310 5.05451 0.001853 -0.000197 0.016373
1.70694 1.81348 9.00471 -0.006076 -0.002930 -0.015746
4.84396 1.79576 13.45793 -0.003340 0.016905 0.006576
1.64724 4.66864 10.61471 0.007332 -0.011454 0.004853
4.64733 4.61628 11.99036 -0.005519 -0.004001 -0.004333
0.30325 7.88674 17.00239 0.008887 -0.008384 0.006211
4.36666 7.13238 6.15074 0.016928 0.000339 -0.003642
1.17101 10.23067 2.23237 0.010535 -0.003805 -0.005692
4.23297 9.48874 3.75530 -0.002958 -0.004338 0.009334
1.48618 6.44577 7.93798 0.020527 0.000269 -0.003525
4.97831 6.83542 14.42862 0.001611 -0.002873 -0.004233
5.10423 9.97625 13.85896 0.031635 0.001529 -0.008474
1.39097 13.25084 0.04922 -0.005990 -0.002799 -0.000596
4.51339 13.77715 7.05663 0.010724 -0.002890 0.004079
1.69887 15.88344 2.19600 0.010615 -0.010834 0.000273
4.15934 15.98170 4.64952 -0.000244 0.003679 -0.005520
1.48440 14.59057 7.97734 0.004374 -0.005764 -0.005188
4.45895 13.02062 14.79021 0.001617 -0.001079 -0.001385
1.61856 16.18348 10.72574 -0.008222 0.005243 0.006512
4.67267 15.86337 12.37306 -0.000971 0.010740 0.004674
6.94157 2.10426 15.69588 -0.001292 -0.008058 -0.020464
10.03056 1.59623 6.54201 -0.013263 0.006206 0.008709
7.10013 5.23263 2.94519 -0.001340 -0.017430 0.020459
9.79412 4.05936 4.27705 -0.006260 0.005497 0.011639
7.30745 1.45383 8.43037 0.001817 0.022219 -0.003986
9.92698 2.03938 14.62443 0.012050 -0.010184 -0.006105
7.55818 4.33653 9.99676 0.009813 0.009451 0.008078
9.85536 4.37400 12.43639 0.007341 -0.012255 -0.011310
7.26138 7.00045 0.32948 0.045013 -0.016680 -0.021245
10.03623 7.34623 5.66100 -0.024022 -0.007057 -0.001465
7.02487 9.88620 2.02046 -0.008948 0.004837 -0.006485
9.79064 10.16749 3.88392 -0.001185 0.013412 0.013827
7.68844 6.85573 7.89822 -0.018238 -0.009223 -0.006967
7.67891 11.17367 11.32244 -0.002048 0.005651 -0.008075
10.32052 11.37147 12.86384 -0.003077 0.004391 -0.012734
7.22361 12.18833 16.60566 0.009171 0.013377 0.009737
10.29752 13.24666 6.59154 -0.014138 -0.003653 -0.008928
7.15220 15.96765 3.33616 -0.025940 -0.002875 -0.025688
10.03756 15.98284 4.69623 0.003906 0.004428 0.011511
7.50756 13.64228 8.61618 -0.002155 -0.007514 0.008610
10.28287 13.78676 14.77566 -0.005552 -0.005676 0.023928
7.39427 16.13937 10.60680 -0.015945 -0.005206 0.013552
9.63102 16.50360 13.01750 -0.001403 -0.009474 -0.019505
12.40074 1.15395 16.71740 0.008301 -0.003883 0.000629
16.05106 1.31412 7.53248 0.013368 0.017078 -0.003446
14.14049 3.25290 1.48728 0.010169 0.000407 0.008450
15.46156 2.99264 4.65505 -0.001105 -0.001637 -0.005686
12.98291 1.79939 8.96368 -0.003622 -0.004853 -0.007834
15.53419 0.15263 15.57896 -0.003220 -0.003135 -0.002698
13.09331 3.86965 11.43619 0.005047 0.003806 -0.010562
15.98036 5.01566 12.26539 -0.001082 0.009729 0.007934
13.33358 8.02195 16.96325 0.020783 -0.005970 0.013228
17.08491 5.51790 5.57950 -0.016615 -0.007644 0.018920
12.19419 10.55314 1.53754 -0.002316 0.016443 0.013682
16.87896 10.30394 5.16299 0.011418 0.001130 -0.009929
15.37168 8.17154 14.39532 0.004426 -0.008185 -0.009381
12.42273 12.14073 11.09995 0.002915 -0.002790 -0.005324
15.00052 11.26962 12.93822 0.019344 0.013091 -0.011669
12.69507 13.57211 16.82659 -0.004346 -0.002489 0.004242
16.11640 13.07395 6.80233 -0.008143 0.007863 0.012611
12.01493 16.26186 2.01902 -0.014336 -0.009236 -0.006483
14.43615 13.41599 4.31046 -0.006496 -0.002477 0.009063
13.24488 13.25491 8.48934 -0.003239 0.012207 -0.002494
15.74378 13.28139 15.27791 -0.000163 0.021504 -0.006686
13.70880 15.77174 10.68325 0.012438 0.006693 -0.001083
16.26787 15.95219 12.73661 -0.000401 -0.008707 -0.001454
1.37730 0.56872 1.55424 0.009561 0.020257 0.009198
0.90900 3.41804 0.01521 -0.003797 0.004264 -0.009620
4.06110 5.42963 5.37786 -0.001871 0.003882 -0.005046
3.24161 2.14364 7.87236 -0.001808 0.000012 -0.002961
5.85095 5.01986 10.58579 0.007778 -0.000360 -0.001688
17.13874 9.11784 1.25562 -0.005692 -0.005301 0.010708
2.79788 9.21447 2.49617 0.003791 -0.000169 0.002423
2.84509 7.56565 7.26830 0.015935 -0.002035 -0.005475
17.23098 8.39124 9.18232 0.033419 -0.001735 0.018890
4.01541 11.55569 13.55851 0.004204 0.015453 -0.019475
6.48118 10.12449 12.44665 0.003223 -0.009618 0.001220
17.03496 8.50638 15.27801 -0.012023 0.009193 -0.005347
1.46083 12.02960 1.55507 0.006043 0.013978 0.015441
4.84953 14.80570 13.99947 0.008710 0.010891 0.014887
3.16317 15.33702 11.37199 -0.006334 0.008992 -0.003296
3.06743 12.98215 16.24897 -0.004612 -0.004032 0.004561
10.54246 5.76070 4.71901 0.001189 0.005176 -0.002749
11.58549 4.95542 11.73137 -0.003005 -0.004766 -0.006808
8.60839 2.91803 15.59848 0.011989 -0.008871 -0.009560
10.21175 11.46074 5.56974 0.001742 -0.017994 0.013533
5.85357 7.27803 7.39887 0.000083 0.002858 -0.003751
6.54086 6.75121 15.63729 -0.004456 -0.009409 -0.006828
6.93681 12.26279 9.86657 -0.010678 -0.003225 -0.003186
8.87158 12.88312 15.55227 -0.016504 -0.007661 0.002950
15.93274 1.44237 5.61780 0.001315 -0.021984 -0.010310
15.37199 2.54708 2.73567 0.003730 -0.024818 0.012442
14.75005 2.31963 8.42613 -0.010521 0.006297 0.001185
11.71664 2.01696 7.42483 -0.007177 0.000948 -0.002520
12.77901 0.12863 9.91451 -0.001580 0.006591 0.001141
15.48446 6.33622 13.67686 -0.002097 -0.016187 0.003761
13.65352 0.37218 15.55089 0.006859 0.008173 -0.005576
11.82697 6.99113 7.69379 -0.008643 0.011475 0.001564
14.76349 9.40036 13.06214 -0.006947 -0.016558 -0.011647
11.85629 11.93561 0.26264 -0.011586 -0.007489 -0.015030
15.67585 14.26826 5.45604 -0.004155 0.020569 0.008964
12.71274 14.64842 1.28200 0.004146 -0.011058 0.013824
16.48953 14.38576 13.83250 0.006879 -0.013931 0.007978
6.84322 4.16540 6.15101 0.008650 0.001865 0.019749
3.50218 2.11559 14.68987 0.013108 0.001948 0.024693
3.46394 6.39723 15.42187 0.013327 0.006809 0.020308
4.75218 9.80195 15.72371 0.012650 0.005853 0.028289
1.39920 15.81409 6.58305 0.024107 0.007782 -0.027974
7.13647 6.82593 3.85980 0.004652 0.023333 0.036807
7.69581 10.48231 15.86908 -0.002930 -0.014629 -0.024883
7.45694 15.85113 1.55320 -0.017724 -0.008112 -0.024167
15.65489 16.72502 8.07509 0.010955 -0.021625 0.025399
13.14810 4.74808 1.85795 -0.007827 0.018885 -0.003494
15.99203 16.00302 16.83019 -0.019577 -0.010983 0.021715
13.42188 2.60644 12.77002 0.001653 -0.011304 0.030524
0.56475 6.58933 4.24095 0.008675 0.020838 -0.016048
15.28048 9.39472 4.87994 0.004248 -0.003746 -0.004515
11.11596 13.47086 10.78114 0.000425 0.025747 -0.005490
15.31701 13.02036 2.70634 0.010570 -0.000106 -0.020883
12.92266 15.26840 12.30217 0.029786 0.008521 0.022440
4.44827 11.95697 6.75467 0.003828 -0.024757 0.014089
8.18691 8.20879 9.06156 -0.012314 0.031876 0.006196
13.32195 17.02545 3.11269 -0.017254 0.003639 0.017569
13.83433 3.77504 5.12101 -0.003340 0.016135 0.013934
11.47506 6.90476 15.36092 -0.003852 -0.004608 -0.008205
4.70183 2.62592 5.41835 0.000469 -0.002198 -0.000485
5.82378 4.27717 3.45061 -0.000430 -0.010007 -0.008170
0.36417 1.69907 8.05176 -0.001128 0.011874 0.005622
1.83261 0.52052 10.02806 -0.013025 -0.008801 0.003951
4.80510 3.01675 12.35838 -0.012451 -0.001215 -0.003433
1.54243 3.14601 9.99114 0.004275 -0.012431 -0.008890
5.00889 5.61667 13.25800 -0.009789 0.012366 0.003186
3.00984 4.80835 11.54906 -0.007768 -0.001126 -0.012165
16.41802 1.39459 16.31812 0.002405 0.005585 -0.002307
16.91117 6.26786 0.09940 -0.009795 0.005867 -0.001763
4.35226 8.27302 4.90376 -0.002220 -0.012678 0.005213
5.66787 9.69382 2.97559 0.015033 -0.012990 -0.001075
0.96749 5.36050 6.79656 0.022353 -0.032002 -0.004929
1.88209 5.69271 9.33742 -0.002675 0.005301 -0.007250
4.81752 8.28773 13.59231 0.013810 0.002285 -0.002875
0.10580 7.35390 8.20204 -0.005355 0.003812 -0.014482
4.31804 14.65892 5.62007 0.005440 0.001793 0.003867
1.66845 14.75314 0.95436 0.007019 -0.010478 -0.008160
4.11770 0.13645 5.64723 0.014495 0.005117 -0.002287
5.66299 16.05719 3.85011 -0.014126 -0.004757 0.024580
3.03715 15.90882 3.38753 0.025193 0.003797 -0.003846
3.11300 14.09652 7.95277 -0.000511 -0.006661 0.003019
0.24702 13.47776 7.69360 -0.004442 0.001898 0.008956
1.14479 15.18361 9.47431 0.011137 -0.012180 0.009273
4.61155 0.32234 12.77196 -0.002023 -0.016163 -0.006082
5.97081 15.72507 11.31579 -0.007120 0.011224 -0.000583
17.11439 13.16106 16.34712 -0.011062 0.003496 -0.005771
9.72223 2.88725 5.50217 -0.004338 0.000912 0.014407
8.44154 4.29704 3.34423 0.002348 -0.006732 0.007344
8.69014 1.34911 7.49201 -0.003997 -0.000897 -0.002358
5.97433 1.23956 7.42757 -0.008672 -0.002892 0.000959
7.29008 0.30226 9.60837 0.001797 0.003858 0.000998
10.23859 2.86970 13.23800 0.010997 -0.002574 -0.016141
7.26274 2.90233 9.17992 0.001169 -0.003759 0.003149
9.23353 5.38997 13.46147 0.011228 0.014764 0.004851
8.79281 4.11440 11.06055 0.005632 -0.004839 -0.003276
6.30847 1.79605 14.19918 0.036232 0.002021 0.004146
6.91968 5.68194 1.34957 -0.002427 -0.003014 -0.006989
9.90004 8.69219 4.68050 -0.008047 0.001648 -0.006259
7.07731 8.42542 1.17314 -0.011219 -0.014415 0.007604
10.97643 10.33992 2.69469 -0.014696 -0.016423 -0.017556
8.33473 10.10112 3.09363 0.000296 -0.017086 0.001667
8.71492 6.98083 6.58589 -0.014178 -0.006144 0.001405
7.91567 5.44307 8.76751 -0.018126 -0.001327 0.000129
10.19083 10.05052 13.82782 -0.000960 -0.013013 0.023643
10.91926 12.62439 13.72944 0.007372 0.006935 -0.008268
11.40159 10.95955 11.66507 0.008950 -0.010258 -0.011891
8.86804 11.86674 12.25798 -0.010278 0.013099 -0.014089
8.89278 6.92807 0.05636 -0.052713 0.031348 0.042429
6.91596 11.19570 1.08878 0.001893 0.009375 -0.015073
10.33117 14.61482 5.57154 -0.005517 0.010450 0.002984
10.24830 0.20593 5.57546 -0.013787 -0.000295 -0.003967
10.75563 16.03067 3.18778 -0.008189 0.001343 0.008384
8.36157 15.93059 4.35964 0.056347 -0.000691 0.035206
8.88368 13.37396 7.58848 0.002294 0.015749 0.002178
6.05671 14.02184 7.74476 -0.000409 0.009838 0.004641
9.84903 15.09500 13.84230 -0.007169 0.003164 -0.000216
7.86891 14.92502 9.58690 -0.012485 -0.003061 -0.009759
9.40706 0.52790 14.14906 -0.007802 -0.000213 0.008776
8.46181 16.36793 11.84533 -0.008913 -0.006189 0.009433
5.83640 12.65168 15.63576 -0.019919 0.014124 -0.009517
11.71390 0.19039 0.75915 0.003501 0.002059 -0.004561
13.30420 2.28574 0.49123 -0.010303 -0.009186 -0.014353
16.69410 4.08239 4.87405 0.022684 0.006065 -0.007591
12.71186 3.04429 10.03696 0.014885 0.002063 -0.007250
0.21507 5.10804 11.39293 0.000817 -0.010239 -0.000846
14.60235 4.73078 11.34863 0.011928 0.007939 -0.007049
11.24088 1.80194 15.73010 0.006391 -0.009953 0.000001
14.35493 7.45096 0.97528 0.007608 -0.006276 0.008145
12.53353 9.25477 0.54596 -0.012266 0.012665 -0.007897
16.52693 11.67567 6.02913 -0.006130 0.003701 0.005395
0.42677 10.55134 3.71645 -0.003595 0.012622 -0.000830
15.70132 6.13300 6.23280 -0.026557 0.017193 0.017278
11.28330 7.79384 6.64813 -0.005708 0.015304 0.003893
15.36859 11.88871 14.44095 -0.016974 -0.002741 0.009682
16.35549 11.55413 12.01465 0.000036 -0.004461 0.045631
13.73800 12.04124 12.14400 -0.007384 0.004433 0.021545
14.20872 8.35396 15.60300 -0.006128 0.003518 -0.007223
12.27712 6.83623 16.55137 0.000325 -0.015266 0.007117
14.66615 12.94213 7.66317 -0.003665 0.001556 0.009460
11.80820 13.33788 7.50123 -0.006779 0.008481 -0.001050
13.03986 11.99123 9.55063 0.007375 -0.009436 -0.005988
13.59906 14.60641 9.42798 0.002896 0.010061 -0.003238
15.96926 17.08556 13.95847 -0.004185 0.002125 -0.010936
0.48930 16.23807 11.95619 -0.017504 -0.008483 -0.005477
15.23943 16.00547 11.40549 0.001608 0.000615 -0.010351
14.28698 13.51703 16.15383 0.002754 0.002261 0.000104
11.62749 14.18289 15.70761 0.007989 -0.008474 -0.004234
17.01295 4.80507 2.16318 0.001762 -0.004116 0.004108
1.64522 0.97420 16.06655 0.004582 0.007985 -0.011417
3.95928 10.74203 4.48841 0.017585 0.009073 0.003820
0.21605 8.00794 10.19164 0.011055 -0.006250 -0.006791
1.76057 7.63806 17.04462 -0.001723 -0.007220 -0.018364
16.19994 8.76912 9.16584 -0.033144 -0.004668 -0.013907
7.03125 0.80984 16.44883 0.005199 -0.016920 -0.006218
5.97415 2.96589 16.45122 0.018888 0.019516 0.008903
10.77248 3.42724 3.33975 -0.013422 0.003413 -0.004733
8.40452 10.11332 10.58633 -0.015528 -0.018559 -0.010116
7.09058 13.36198 0.41350 -0.000087 -0.000379 0.004518
10.84688 16.86695 12.27364 -0.007606 -0.012392 -0.025264
15.46854 4.13235 0.46816 -0.007657 -0.001370 0.000260
16.20699 3.80564 13.10792 -0.000259 -0.009582 0.004710
0.60499 9.54768 6.01540 0.001377 -0.002544 0.011941
13.41096 10.76267 2.36501 -0.014650 0.000810 0.019838
12.21991 7.65960 8.47424 -0.005773 0.011654 -0.004924
12.66016 6.37346 7.31731 0.008755 -0.006859 -0.023562
13.24721 14.29629 4.12045 0.002119 0.015797 -0.002629
0.56685 15.53754 3.09868 0.025130 -0.004738 0.017711
13.88724 12.16715 4.91144 0.005404 -0.017773 0.009037
0.92415 1.01811 2.46060 0.000868 -0.014404 -0.007229
1.87665 3.64414 0.50365 -0.015178 -0.000670 0.009641
3.29093 4.96609 6.01702 0.016412 -0.008089 0.003853
2.82977 3.00418 7.30518 0.004065 -0.015705 -0.009737
6.03731 6.10425 10.70464 0.002733 -0.008207 0.006623
16.33192 9.78430 0.90016 0.022711 0.007111 0.004735
2.43996 8.17508 2.62112 0.006439 0.002632 0.011474
2.26408 8.29858 6.67468 0.007486 -0.013289 -0.007201
2.94077 11.35411 13.72229 0.012659 -0.009307 0.011166
5.85217 9.61437 11.67999 0.007284 0.019016 -0.000546
0.60545 8.18245 14.59326 -0.024204 -0.012023 0.001031
0.86808 12.59143 2.30088 -0.005396 -0.006308 -0.017798
5.92506 14.88189 14.25676 -0.012457 0.000315 -0.007464
2.73915 14.46421 11.90542 0.010758 0.014407 0.011473
3.12652 11.88361 16.40276 -0.005804 -0.000086 -0.004745
10.81378 6.10378 3.69889 -0.020629 -0.001756 0.008189
11.38045 5.49204 10.78698 0.005870 -0.006510 -0.010284
8.51075 3.90469 15.09626 0.008775 -0.006228 -0.014622
11.26153 11.12019 5.67836 -0.010023 0.012575 -0.008249
5.90540 8.38271 7.51240 0.002698 -0.002027 -0.005188
6.86179 5.69738 15.49245 -0.012079 0.001856 0.004982
6.47268 11.45976 9.25717 0.016397 0.006480 0.007828
9.44796 11.94541 15.66560 -0.006171 0.007609 0.006099
16.90195 1.09353 5.21437 0.000942 0.015083 0.002029
15.29825 1.45226 2.67036 -0.010110 0.004267 0.005673
14.65912 3.34661 8.03427 -0.001537 0.000503 -0.005198
12.40636 1.81704 6.57913 -0.022454 -0.011179 -0.002140
12.03666 16.72637 9.30364 0.023057 0.002895 0.003513
16.00047 5.83307 14.52231 0.003974 0.009330 -0.016986
13.43948 0.90473 14.60834 0.009404 0.011115 -0.004439
13.67220 9.21300 13.06262 -0.000995 -0.002224 0.014334
11.65121 11.36014 16.49004 0.003664 0.001996 0.001387
15.23882 15.18402 5.87454 -0.006174 -0.000146 0.005060
12.47573 13.89078 2.05095 -0.002335 0.003939 -0.015257
16.78511 13.56231 13.15352 -0.014360 0.009075 0.014119
2.38356 1.04229 1.51340 -0.008342 0.000185 -0.010750
1.06329 3.64936 16.09339 -0.016679 -0.006284 0.007847
3.55351 5.62417 4.41712 0.015020 -0.003575 -0.002421
3.94845 2.61484 8.58651 -0.018647 -0.015163 0.008915
5.26655 4.94274 9.64793 0.011016 -0.010866 -0.006918
16.65883 8.53553 2.06358 0.013861 -0.001490 0.003471
3.28904 9.21481 1.50256 -0.011380 0.012450 -0.004431
3.22765 8.15296 8.12353 -0.001122 -0.013967 0.005993
4.10796 11.91713 12.52023 0.015584 -0.003205 0.012215
7.20627 9.32583 12.70616 -0.000458 0.011807 0.007966
17.13234 9.60673 15.35460 -0.012328 0.000559 0.007466
2.50640 12.22495 1.87476 -0.013401 -0.006451 -0.010063
4.36406 15.47770 14.73849 -0.010867 -0.008184 -0.015855
3.60357 14.89970 10.45646 -0.007789 0.019962 -0.006380
3.71130 13.36722 17.06869 -0.014988 -0.005139 0.000991
11.52126 5.51416 5.17657 -0.023410 -0.000813 0.006853
11.85294 5.74507 12.45729 -0.008949 -0.012693 0.004642
8.94530 3.10083 16.63279 -0.008091 -0.016204 0.005206
9.67369 10.85603 6.32563 0.001446 0.011371 -0.006369
5.32636 6.97360 8.32834 0.011956 -0.003675 -0.004859
7.32787 7.30484 15.08617 -0.019211 -0.002219 0.012716
6.06916 12.81853 10.27910 0.017986 0.001579 -0.003044
8.33822 12.70283 14.59155 0.009482 0.008623 -0.005945
15.20683 0.65439 5.33827 -0.000687 0.008908 0.012204
16.39015 2.77736 2.37413 -0.018182 0.008894 -0.005191
15.19828 2.46726 9.42974 -0.013920 -0.005843 0.005124
11.65523 3.12497 7.43455 -0.005026 -0.007241 0.000211
12.17726 0.48368 10.77621 0.020690 -0.002213 -0.006271
14.43661 5.97541 13.77059 0.016906 0.007538 -0.017210
13.28979 16.49239 15.35788 0.017027 0.001682 0.003009
15.11341 9.01890 12.08465 0.003734 0.018230 0.021451
10.87467 12.37914 0.53130 0.019977 0.004816 -0.001804
16.55515 14.55513 4.86057 0.013281 -0.002918 -0.007637
13.78663 14.84587 1.46210 -0.015583 0.005946 -0.010336
0.21439 14.69781 14.29045 -0.016608 0.003024 -0.000988
6.52734 4.19501 7.19909 -0.004679 -0.001389 0.018250
7.41539 3.24093 6.01490 -0.004162 -0.010396 -0.007753
7.52855 5.00093 5.98457 0.001534 0.019233 -0.007587
3.59971 3.12840 15.10669 0.007966 0.004524 0.005083
2.51239 2.02625 14.22213 -0.019107 -0.006489 -0.023641
3.55390 1.39922 15.51972 0.006589 -0.005525 0.005833
3.36499 7.04451 16.29997 0.008175 0.008759 0.001910
2.53790 6.44684 14.83150 -0.004913 0.011764 -0.028474
3.58437 5.36457 15.78574 0.012442 -0.002919 0.001723
5.19052 8.91048 16.18613 0.014253 0.007844 -0.001101
4.94758 10.66074 16.36759 0.009920 -0.008203 -0.008920
3.65712 9.63684 15.68569 0.006009 0.000847 -0.009554
0.40053 16.21282 6.39718 -0.023524 0.003263 0.004015
2.08001 16.65610 6.74902 0.010048 -0.002190 0.005160
1.71093 15.29342 5.66442 0.001187 0.000418 0.007959
6.27156 7.42074 3.55270 -0.014031 0.003871 -0.000969
7.12188 6.73643 4.94813 0.001855 0.000430 -0.003773
8.02544 7.40599 3.58030 0.018251 0.009823 -0.000186
7.00994 9.68527 16.14656 -0.013198 0.004711 -0.001817
7.81688 10.50577 14.77860 -0.005884 0.006503 0.012622
8.67579 10.19350 16.28023 0.002829 0.010093 0.008949
7.27781 14.79476 1.21025 -0.008917 -0.005081 0.014395
6.76944 16.49849 0.99105 -0.018484 0.009881 0.008872
8.49677 16.11541 1.32394 0.023962 0.008213 0.014658
16.26722 15.91538 7.68067 0.017889 0.001551 -0.005234
15.76213 16.69171 9.16998 0.007668 0.005038 -0.011425
14.60515 16.49772 7.84019 -0.010704 0.008067 -0.010432
12.31237 4.40827 2.49314 0.002364 -0.014305 0.001712
13.70484 5.53319 2.38254 0.012712 0.000752 0.001865
12.71879 5.17578 0.93873 0.006982 -0.007897 -0.005782
17.05253 15.73004 16.79353 0.015091 -0.001824 -0.011705
15.38509 15.09863 16.85649 -0.013990 -0.004246 -0.001202
15.83054 16.50869 0.64833 -0.006523 -0.005373 -0.012707
14.34547 2.04188 12.57647 0.011118 -0.001694 -0.006672
13.52133 3.09361 13.75243 -0.001804 0.002534 -0.008994
12.57067 1.91571 12.82512 -0.015100 -0.002526 0.000079
0.94396 7.53750 4.64679 -0.003541 -0.004668 0.011526
1.39704 6.08083 3.73469 0.017394 -0.016657 -0.003761
17.03669 6.82456 3.48736 -0.014416 -0.002474 -0.005692
14.65770 9.90648 4.13214 0.000714 0.018197 -0.015585
15.44517 8.36514 4.53469 0.017339 0.001880 -0.002565
14.69873 9.33781 5.81214 0.009097 0.010753 0.015224
11.41675 14.37596 10.25335 0.012448 0.005048 -0.001636
10.45325 12.91438 10.09607 0.019258 -0.006105 0.002334
10.50361 13.75679 11.63873 0.011632 0.001414 0.010619
15.77650 13.91757 2.26591 -0.002857 0.005556 0.004291
16.12438 12.31106 2.93411 0.009527 -0.006242 0.002949
14.67539 12.55172 1.95173 -0.012110 -0.001781 0.000735
13.48221 14.41683 12.71471 0.003702 0.003572 -0.002218
13.09661 16.12799 12.96881 0.005058 -0.002985 -0.009044
11.86742 15.03125 12.34646 -0.044758 -0.000128 -0.012652
3.49700 11.65181 6.30304 -0.017775 0.006504 -0.007709
5.26711 11.59936 6.11796 0.015640 0.012532 -0.005046
4.52825 11.45627 7.73302 0.001298 0.012502 -0.008216
9.21666 8.06308 9.41933 0.008280 -0.016580 -0.009207
8.13720 9.19700 8.58245 -0.007872 -0.009097 -0.002897
7.53828 8.22653 9.94821 -0.014448 -0.001773 0.001716
13.42313 16.44589 4.03980 -0.006890 -0.004761 0.002004
14.29984 17.02562 2.61549 0.016140 -0.004706 -0.027896
13.05044 0.90616 3.38198 -0.009276 0.003671 0.000956
13.75551 3.95009 6.19983 0.009984 -0.000955 0.011514
13.75652 4.75656 4.63314 0.008261 0.007449 -0.003165
12.97402 3.16867 4.80282 -0.004833 -0.026525 -0.009849
15.90304 6.68495 7.02151 0.015828 -0.000309 -0.002587
11.07236 6.33085 8.15310 -0.025178 -0.018228 0.015567
0.67533 9.22784 8.95373 0.019243 0.013157 -0.000545
16.20375 11.86325 11.10777 -0.023856 0.011182 -0.035708
10.17473 9.17417 13.40972 -0.000681 -0.005743 -0.005755
9.17694 6.43888 16.41619 -0.009123 -0.023565 -0.038815
15.10556 6.92585 0.63650 -0.011156 0.006067 -0.005179
10.73235 7.71253 15.43903 -0.011793 0.016503 0.009642
12.10454 7.08768 14.47438 0.011951 0.004116 -0.012722
10.95261 5.95066 15.20670 0.004043 -0.007076 0.013730
-----------------------------------------------------------------------------------
total drift: 0.015675 -0.037354 0.071863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.6201730203 eV
energy without entropy= -2278.6440060576 energy(sigma->0) = -2278.62811737
d Force = 0.4284777E-02[ 0.104E-02, 0.753E-02] d Energy = 0.4320566E-02-0.358E-04
d Force =-0.1473070E+02[-0.147E+02,-0.147E+02] d Ewald =-0.1473070E+02-0.138E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004321 1 .order -0.004285 -0.007527 -0.001043
(g-gl).g = 0.139E-01 g.g = 0.144E-01 gl.gl = 0.226E-01
g(Force) = 0.144E-01 g(Stress)= 0.000E+00 ortho = 0.436E-03
gamma = 0.61397
trial = 0.51360
opt step = 0.59620 (harmonic = 0.59620) maximal distance =0.00252656
next E = -2278.620221 (d E = -0.00437)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 9 -------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3610394E-04 (-0.1941118E-02)
number of electron 1204.0000302 magnetization
augmentation part 54.0003622 magnetization
free energy = -0.227862021161E+04 energy without entropy= -0.227864404211E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------