Stage_1/OUTCAR.out output for 1023: Optical_BPADAODA_6_geofrom953_RPA_true
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.25 20:26:35
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LRPA = .TRUE.
SYSTEM = Optical_BPADAODA_6_geofrom953_RPA_true
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
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 = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.75 0.73
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
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 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
POTCAR: PAW_PBE N 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06
0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06
1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06
1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06
0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06
1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.70 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06
0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06
1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05
1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Optical_BPADAODA_6_geofrom953_RPA_true
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 0.990 0.094 0.815- 4 1.38 2 1.39 8 1.47
2 0.007 0.170 0.802- 3 1.38 1 1.39 7 1.46
3 0.038 0.195 0.734- 259 1.08 2 1.38 6 1.39
4 0.006 0.038 0.762- 260 1.09 1 1.38 5 1.41
5 0.042 0.064 0.695- 443 1.37 6 1.40 4 1.41
6 0.055 0.141 0.680- 261 1.09 3 1.39 5 1.40
7 0.003 0.212 0.873- 441 1.22 429 1.42 2 1.46
8 0.963 0.088 0.895- 442 1.23 429 1.43 1 1.47
9 0.019 0.964 0.608- 443 1.38 12 1.39 10 1.39
10 0.050 0.910 0.559- 263 1.09 11 1.39 9 1.39
11 0.003 0.855 0.527- 262 1.09 10 1.39 14 1.41
12 0.941 0.967 0.622- 264 1.09 13 1.38 9 1.39
13 0.895 0.911 0.591- 265 1.09 12 1.38 14 1.40
14 0.924 0.854 0.544- 13 1.40 11 1.41 15 1.52
15 0.869 0.799 0.506- 14 1.52 16 1.53 29 1.54 28 1.54
16 0.847 0.834 0.429- 17 1.39 19 1.40 15 1.53
17 0.772 0.832 0.403- 267 1.09 18 1.39 16 1.39
18 0.753 0.858 0.331- 266 1.09 17 1.39 21 1.39
19 0.900 0.869 0.382- 268 1.09 20 1.39 16 1.40
20 0.883 0.893 0.308- 269 1.08 19 1.39 21 1.40
21 0.809 0.884 0.281- 444 1.39 18 1.39 20 1.40
22 0.793 0.879 0.139- 23 1.37 444 1.37 25 1.45
23 0.749 0.908 0.082- 271 1.08 22 1.37 24 1.42
24 0.749 0.875 0.008- 270 1.08 27 1.36 23 1.42
25 0.824 0.802 0.131- 272 1.07 22 1.45 26 1.49 122 1.74
26 0.840 0.782 0.051- 30 1.36 27 1.44 25 1.49
27 0.791 0.812 0.993- 24 1.36 26 1.44 31 1.47
28 0.798 0.785 0.556- 275 1.10 274 1.10 273 1.10 15 1.54
29 0.906 0.722 0.488- 276 1.10 277 1.10 278 1.10 15 1.54
30 0.898 0.744 0.014- 26 1.36 446 1.38 430 1.44
31 0.813 0.779 0.919- 445 1.24 430 1.43 27 1.47
32 0.897 0.665 0.894- 33 1.41 35 1.41 430 1.42
33 0.868 0.652 0.821- 280 1.09 34 1.40 32 1.41
34 0.882 0.583 0.784- 279 1.09 37 1.40 33 1.40
35 0.941 0.608 0.929- 281 1.09 36 1.39 32 1.41
36 0.958 0.540 0.890- 282 1.09 37 1.39 35 1.39
37 0.928 0.528 0.817- 36 1.39 34 1.40 447 1.40
38 0.908 0.394 0.796- 39 1.39 41 1.39 447 1.39
39 0.887 0.376 0.870- 284 1.08 38 1.39 40 1.39
40 0.853 0.306 0.885- 283 1.09 43 1.39 39 1.39
41 0.895 0.341 0.738- 285 1.08 38 1.39 42 1.39
42 0.858 0.273 0.753- 286 1.09 43 1.39 41 1.39
43 0.835 0.255 0.827- 427 1.09 40 1.39 42 1.39
44 0.146 0.138 0.988- 47 1.38 45 1.38 51 1.46
45 0.161 0.139 0.065- 44 1.38 46 1.39 50 1.48
46 0.199 0.201 0.095- 287 1.09 45 1.39 49 1.40
47 0.164 0.196 0.938- 288 1.08 44 1.38 48 1.39
48 0.207 0.255 0.966- 450 1.37 47 1.39 49 1.42
49 0.223 0.259 0.046- 289 1.09 46 1.40 48 1.42
50 0.142 0.063 0.096- 448 1.22 431 1.45 45 1.48
51 0.125 0.061 0.965- 449 1.23 431 1.41 44 1.46
52 0.235 0.317 0.843- 55 1.39 450 1.40 53 1.40
53 0.217 0.261 0.789- 291 1.08 54 1.40 52 1.40
54 0.205 0.281 0.713- 290 1.09 53 1.40 57 1.40
55 0.250 0.390 0.816- 292 1.09 56 1.39 52 1.39
56 0.233 0.410 0.742- 293 1.09 55 1.39 57 1.40
57 0.206 0.357 0.689- 56 1.40 54 1.40 58 1.56
58 0.161 0.385 0.617- 71 1.53 72 1.54 59 1.55 57 1.56
59 0.192 0.358 0.539- 60 1.41 62 1.41 58 1.55
60 0.229 0.409 0.490- 295 1.09 61 1.40 59 1.41
61 0.277 0.385 0.431- 294 1.09 64 1.39 60 1.40
62 0.192 0.281 0.514- 296 1.09 63 1.40 59 1.41
63 0.239 0.256 0.456- 297 1.09 64 1.40 62 1.40
64 0.289 0.307 0.420- 61 1.39 63 1.40 451 1.40
65 0.420 0.276 0.390- 451 1.39 66 1.40 68 1.40
66 0.448 0.294 0.463- 299 1.07 65 1.40 67 1.40
67 0.525 0.285 0.482- 298 1.09 70 1.38 66 1.40
68 0.471 0.253 0.333- 300 1.08 69 1.38 65 1.40
69 0.547 0.243 0.354- 68 1.38 70 1.39 73 1.48
70 0.574 0.259 0.427- 67 1.38 69 1.39 74 1.47
71 0.154 0.472 0.619- 302 1.09 303 1.10 301 1.10 58 1.53
72 0.081 0.354 0.637- 305 1.08 306 1.10 304 1.10 58 1.54
73 0.612 0.223 0.306- 453 1.23 432 1.42 69 1.48
74 0.658 0.255 0.425- 452 1.23 432 1.43 70 1.47
75 0.755 0.228 0.322- 78 1.40 76 1.40 432 1.43
76 0.769 0.226 0.243- 308 1.08 77 1.39 75 1.40
77 0.843 0.224 0.214- 307 1.09 80 1.39 76 1.39
78 0.818 0.233 0.370- 309 1.08 79 1.39 75 1.40
79 0.891 0.232 0.341- 310 1.08 80 1.39 78 1.39
80 0.904 0.227 0.263- 79 1.39 77 1.39 454 1.39
81 0.992 0.207 0.166- 84 1.38 82 1.38 454 1.38
82 0.985 0.132 0.142- 312 1.09 81 1.38 83 1.39
83 0.982 0.115 0.064- 311 1.08 82 1.39 86 1.40
84 0.010 0.262 0.113- 313 1.08 81 1.38 85 1.38
85 0.003 0.247 0.036- 314 1.08 84 1.38 86 1.40
86 0.984 0.174 0.010- 85 1.40 83 1.40 429 1.43
87 0.100 0.443 0.121- 90 1.39 88 1.39 94 1.47
88 0.061 0.424 0.054- 89 1.38 87 1.39 93 1.44
89 0.097 0.418 0.984- 315 1.09 92 1.38 88 1.38
90 0.175 0.467 0.120- 316 1.09 87 1.39 91 1.40
91 0.205 0.477 0.047- 457 1.38 90 1.40 92 1.40
92 0.170 0.446 0.982- 317 1.08 89 1.38 91 1.40
93 0.981 0.418 0.071- 455 1.24 433 1.41 88 1.44
94 0.045 0.440 0.184- 456 1.24 433 1.42 87 1.47
95 0.236 0.574 0.975- 98 1.38 96 1.39 457 1.41
96 0.169 0.616 0.983- 319 1.09 97 1.39 95 1.39
97 0.140 0.654 0.919- 318 1.09 96 1.39 100 1.41
98 0.267 0.562 0.904- 320 1.08 95 1.38 99 1.39
99 0.236 0.597 0.841- 321 1.09 98 1.39 100 1.40
100 0.176 0.648 0.848- 99 1.40 97 1.41 101 1.53
101 0.158 0.703 0.783- 100 1.53 115 1.54 114 1.54 102 1.55
102 0.210 0.772 0.802- 103 1.40 105 1.40 101 1.55
103 0.195 0.817 0.865- 323 1.09 104 1.39 102 1.40
104 0.239 0.879 0.885- 322 1.09 103 1.39 107 1.40
105 0.277 0.789 0.762- 324 1.09 106 1.40 102 1.40
106 0.323 0.851 0.782- 325 1.09 107 1.39 105 1.40
107 0.304 0.898 0.843- 106 1.39 104 1.40 458 1.42
108 0.411 0.962 0.902- 111 1.37 458 1.39 109 1.42
109 0.445 0.029 0.932- 327 1.09 110 1.40 108 1.42
110 0.495 0.025 0.994- 326 1.09 113 1.39 109 1.40
111 0.442 0.893 0.917- 328 1.08 108 1.37 112 1.39
112 0.499 0.889 0.972- 111 1.39 116 1.40 113 1.42
113 0.520 0.953 0.018- 110 1.39 112 1.42 117 1.47
114 0.073 0.725 0.783- 331 1.09 330 1.10 329 1.10 101 1.54
115 0.173 0.669 0.704- 332 1.10 334 1.10 333 1.10 101 1.54
116 0.543 0.828 0.998- 434 1.36 112 1.40 256 1.45
117 0.568 0.925 0.080- 459 1.22 113 1.47 434 1.50
118 0.637 0.789 0.092- 121 1.35 434 1.43 119 1.52
119 0.640 0.713 0.050- 336 1.11 120 1.47 118 1.52 253 1.64
120 0.691 0.659 0.087- 335 1.08 123 1.40 119 1.47
121 0.676 0.798 0.157- 337 1.08 118 1.35 122 1.49
122 0.748 0.755 0.174- 338 1.10 121 1.49 123 1.49 25 1.74
123 0.743 0.676 0.146- 461 1.26 120 1.40 122 1.49
124 0.013 0.802 0.033- 127 1.38 125 1.39 446 1.43
125 0.029 0.838 0.964- 340 1.09 126 1.38 124 1.39
126 0.066 0.908 0.965- 339 1.08 125 1.38 129 1.41
127 0.037 0.835 0.101- 341 1.08 124 1.38 128 1.39
128 0.075 0.904 0.102- 342 1.09 127 1.39 129 1.40
129 0.088 0.943 0.034- 128 1.40 126 1.41 431 1.41
130 0.922 0.303 0.543- 133 1.37 131 1.39 137 1.46
131 0.974 0.263 0.500- 130 1.39 132 1.39 136 1.48
132 0.024 0.302 0.452- 343 1.09 131 1.39 135 1.40
133 0.924 0.381 0.552- 344 1.09 130 1.37 134 1.39
134 0.979 0.419 0.511- 464 1.38 133 1.39 135 1.41
135 0.024 0.382 0.455- 345 1.09 132 1.40 134 1.41
136 0.955 0.181 0.507- 462 1.22 435 1.45 131 1.48
137 0.861 0.252 0.568- 463 1.23 435 1.42 130 1.46
138 0.987 0.540 0.466- 141 1.38 139 1.39 464 1.39
139 0.919 0.537 0.424- 347 1.09 140 1.38 138 1.39
140 0.916 0.572 0.355- 346 1.09 139 1.38 143 1.40
141 0.049 0.581 0.443- 348 1.09 138 1.38 142 1.39
142 0.046 0.616 0.372- 349 1.09 141 1.39 143 1.39
143 0.981 0.610 0.326- 142 1.39 140 1.40 144 1.51
144 0.972 0.652 0.252- 143 1.51 145 1.51 157 1.52 158 1.53
145 0.045 0.692 0.230- 146 1.40 148 1.40 144 1.51
146 0.092 0.662 0.174- 351 1.09 147 1.38 145 1.40
147 0.158 0.699 0.152- 350 1.09 146 1.38 150 1.38
148 0.068 0.760 0.265- 352 1.09 149 1.39 145 1.40
149 0.134 0.798 0.244- 353 1.09 150 1.39 148 1.39
150 0.178 0.766 0.187- 147 1.38 149 1.39 465 1.41
151 0.299 0.748 0.209- 154 1.40 465 1.40 152 1.40
152 0.298 0.755 0.288- 355 1.09 153 1.38 151 1.40
153 0.328 0.699 0.334- 354 1.09 152 1.38 156 1.38
154 0.336 0.688 0.171- 356 1.09 155 1.39 151 1.40
155 0.365 0.632 0.218- 154 1.39 156 1.39 159 1.48
156 0.360 0.637 0.297- 153 1.38 155 1.39 160 1.46
157 0.908 0.708 0.271- 358 1.08 359 1.09 357 1.09 144 1.52
158 0.944 0.602 0.187- 360 1.09 362 1.09 361 1.10 144 1.53
159 0.399 0.557 0.199- 467 1.23 436 1.42 155 1.48
160 0.396 0.570 0.330- 466 1.23 436 1.42 156 1.46
161 0.485 0.474 0.275- 162 1.40 164 1.40 436 1.42
162 0.529 0.457 0.211- 364 1.08 163 1.39 161 1.40
163 0.601 0.425 0.218- 363 1.08 162 1.39 166 1.39
164 0.511 0.450 0.347- 365 1.08 165 1.38 161 1.40
165 0.583 0.420 0.354- 366 1.09 164 1.38 166 1.39
166 0.630 0.410 0.290- 468 1.36 163 1.39 165 1.39
167 0.763 0.401 0.262- 468 1.37 168 1.39 170 1.39
168 0.828 0.421 0.302- 368 1.09 169 1.38 167 1.39
169 0.897 0.432 0.266- 367 1.08 168 1.38 172 1.39
170 0.767 0.390 0.184- 369 1.09 171 1.38 167 1.39
171 0.836 0.402 0.147- 370 1.08 170 1.38 172 1.39
172 0.901 0.422 0.187- 169 1.39 171 1.39 433 1.41
173 0.383 0.565 0.730- 176 1.36 174 1.39 180 1.46
174 0.389 0.637 0.698- 173 1.39 175 1.41 179 1.49
175 0.374 0.646 0.620- 371 1.09 178 1.41 174 1.41
176 0.370 0.500 0.690- 372 1.09 173 1.36 177 1.40
177 0.364 0.507 0.611- 471 1.37 176 1.40 178 1.41
178 0.360 0.580 0.577- 373 1.10 175 1.41 177 1.41
179 0.421 0.686 0.760- 469 1.22 437 1.45 174 1.49
180 0.405 0.566 0.811- 470 1.22 437 1.39 173 1.46
181 0.392 0.378 0.607- 184 1.38 182 1.39 471 1.41
182 0.462 0.382 0.644- 375 1.08 181 1.39 183 1.39
183 0.490 0.320 0.684- 374 1.09 182 1.39 186 1.40
184 0.353 0.310 0.606- 376 1.08 185 1.38 181 1.38
185 0.384 0.246 0.640- 377 1.09 184 1.38 186 1.40
186 0.453 0.250 0.680- 183 1.40 185 1.40 187 1.53
187 0.481 0.178 0.721- 186 1.53 188 1.53 200 1.54 201 1.54
188 0.421 0.168 0.784- 191 1.40 189 1.41 187 1.53
189 0.423 0.214 0.850- 379 1.10 190 1.40 188 1.41
190 0.375 0.199 0.912- 378 1.09 189 1.40 193 1.40
191 0.359 0.119 0.775- 380 1.09 192 1.39 188 1.40
192 0.307 0.107 0.834- 381 1.09 191 1.39 193 1.40
193 0.323 0.139 0.905- 472 1.38 190 1.40 192 1.40
194 0.314 0.070 0.029- 472 1.37 195 1.39 197 1.40
195 0.290 0.994 0.037- 383 1.08 196 1.39 194 1.39
196 0.306 0.951 0.101- 382 1.09 195 1.39 199 1.39
197 0.357 0.106 0.086- 384 1.08 198 1.38 194 1.40
198 0.373 0.061 0.149- 197 1.38 199 1.39 202 1.47
199 0.349 0.986 0.157- 196 1.39 198 1.39 203 1.47
200 0.561 0.185 0.757- 387 1.10 386 1.10 385 1.10 187 1.54
201 0.484 0.113 0.663- 388 1.10 390 1.10 389 1.10 187 1.54
202 0.424 0.081 0.212- 474 1.22 438 1.41 198 1.47
203 0.384 0.956 0.228- 473 1.22 438 1.42 199 1.47
204 0.486 0.003 0.314- 207 1.40 205 1.40 438 1.42
205 0.475 0.954 0.375- 392 1.09 206 1.39 204 1.40
206 0.533 0.942 0.428- 391 1.09 205 1.39 209 1.40
207 0.557 0.039 0.304- 393 1.09 208 1.39 204 1.40
208 0.615 0.029 0.357- 394 1.09 207 1.39 209 1.40
209 0.602 0.982 0.419- 475 1.38 206 1.40 208 1.40
210 0.711 0.022 0.491- 211 1.39 213 1.39 475 1.39
211 0.781 0.018 0.455- 396 1.08 212 1.38 210 1.39
212 0.840 0.065 0.478- 395 1.08 211 1.38 215 1.40
213 0.698 0.075 0.549- 397 1.09 214 1.39 210 1.39
214 0.756 0.123 0.571- 398 1.08 213 1.39 215 1.41
215 0.827 0.119 0.535- 212 1.40 214 1.41 435 1.43
216 0.777 0.069 0.122- 219 1.39 217 1.40 223 1.50
217 0.807 0.038 0.054- 218 1.39 216 1.40 222 1.49
218 0.768 0.042 0.986- 399 1.09 217 1.39 221 1.39
219 0.705 0.102 0.122- 400 1.09 216 1.39 220 1.40
220 0.667 0.106 0.053- 478 1.39 219 1.40 221 1.40
221 0.696 0.075 0.985- 401 1.09 218 1.39 220 1.40
222 0.875 0.991 0.075- 476 1.22 439 1.40 217 1.49
223 0.828 0.048 0.187- 477 1.22 439 1.40 216 1.50
224 0.615 0.224 0.034- 478 1.39 225 1.40 227 1.40
225 0.558 0.278 0.047- 403 1.09 224 1.40 226 1.40
226 0.573 0.355 0.031- 402 1.09 225 1.40 229 1.41
227 0.686 0.246 0.006- 404 1.09 228 1.38 224 1.40
228 0.699 0.322 0.991- 405 1.08 227 1.38 229 1.39
229 0.644 0.378 0.003- 228 1.39 226 1.41 230 1.53
230 0.666 0.459 0.978- 244 1.50 231 1.52 229 1.53 243 1.54
231 0.656 0.460 0.892- 232 1.39 234 1.40 230 1.52
232 0.718 0.444 0.846- 407 1.08 233 1.39 231 1.39
233 0.711 0.440 0.767- 406 1.09 232 1.39 236 1.39
234 0.585 0.471 0.859- 408 1.09 235 1.39 231 1.40
235 0.576 0.467 0.780- 409 1.09 234 1.39 236 1.40
236 0.640 0.453 0.735- 233 1.39 235 1.40 479 1.40
237 0.621 0.515 0.615- 479 1.37 238 1.41 240 1.41
238 0.582 0.578 0.646- 411 1.09 239 1.40 237 1.41
239 0.562 0.639 0.599- 410 1.09 242 1.38 238 1.40
240 0.648 0.515 0.540- 412 1.09 241 1.38 237 1.41
241 0.629 0.577 0.496- 240 1.38 242 1.40 245 1.48
242 0.584 0.637 0.524- 239 1.38 241 1.40 246 1.47
243 0.748 0.480 0.003- 415 1.09 413 1.10 414 1.10 230 1.54
244 0.613 0.514 0.015- 416 1.09 417 1.09 418 1.10 230 1.50
245 0.648 0.595 0.416- 481 1.22 440 1.43 241 1.48
246 0.563 0.687 0.460- 480 1.23 440 1.43 242 1.47
247 0.585 0.680 0.319- 248 1.39 250 1.41 440 1.42
248 0.600 0.628 0.261- 420 1.09 249 1.39 247 1.39
249 0.572 0.641 0.188- 419 1.09 248 1.39 252 1.39
250 0.547 0.749 0.301- 421 1.08 251 1.39 247 1.41
251 0.519 0.762 0.229- 422 1.09 250 1.39 252 1.39
252 0.531 0.708 0.172- 482 1.37 251 1.39 249 1.39
253 0.550 0.697 0.036- 482 1.47 254 1.49 256 1.53 119 1.64
254 0.507 0.625 0.022- 424 1.08 255 1.34 253 1.49
255 0.457 0.610 0.966- 423 1.09 254 1.34 258 1.49
256 0.540 0.751 0.968- 425 1.12 116 1.45 257 1.48 253 1.53
257 0.478 0.739 0.912- 426 1.10 460 1.43 258 1.44 256 1.48
258 0.441 0.666 0.904- 437 1.44 257 1.44 460 1.47 255 1.49
259 0.048 0.256 0.727- 3 1.08
260 0.994 0.978 0.772- 4 1.09
261 0.080 0.155 0.625- 6 1.09
262 0.028 0.814 0.488- 11 1.09
263 0.111 0.914 0.544- 10 1.09
264 0.916 0.012 0.656- 12 1.09
265 0.834 0.915 0.601- 13 1.09
266 0.694 0.859 0.312- 18 1.09
267 0.727 0.812 0.440- 17 1.09
268 0.958 0.878 0.402- 19 1.09
269 0.929 0.918 0.275- 20 1.08
270 0.710 0.898 0.966- 24 1.08
271 0.706 0.948 0.100- 23 1.08
272 0.872 0.792 0.168- 25 1.07
273 0.814 0.769 0.614- 28 1.10
274 0.763 0.739 0.532- 28 1.10
275 0.761 0.835 0.559- 28 1.10
276 0.955 0.728 0.450- 29 1.10
277 0.865 0.684 0.460- 29 1.10
278 0.926 0.694 0.540- 29 1.10
279 0.856 0.571 0.728- 34 1.09
280 0.831 0.695 0.794- 33 1.09
281 0.962 0.614 0.987- 35 1.09
282 0.993 0.497 0.917- 36 1.09
283 0.843 0.290 0.944- 40 1.09
284 0.899 0.415 0.916- 39 1.08
285 0.914 0.356 0.681- 41 1.08
286 0.845 0.234 0.707- 42 1.09
287 0.213 0.203 0.156- 46 1.09
288 0.151 0.188 0.878- 47 1.08
289 0.257 0.307 0.068- 49 1.09
290 0.190 0.235 0.674- 54 1.09
291 0.214 0.201 0.804- 53 1.08
292 0.275 0.432 0.854- 55 1.09
293 0.239 0.469 0.725- 56 1.09
294 0.310 0.427 0.399- 61 1.09
295 0.226 0.470 0.500- 60 1.09
296 0.157 0.239 0.544- 62 1.09
297 0.241 0.196 0.439- 63 1.09
298 0.545 0.301 0.539- 67 1.09
299 0.409 0.315 0.505- 66 1.07
300 0.453 0.244 0.276- 68 1.08
301 0.128 0.490 0.672- 71 1.10
302 0.117 0.491 0.573- 71 1.09
303 0.209 0.502 0.612- 71 1.10
304 0.071 0.297 0.615- 72 1.10
305 0.038 0.392 0.614- 72 1.08
306 0.073 0.355 0.698- 72 1.10
307 0.850 0.220 0.152- 77 1.09
308 0.722 0.225 0.204- 76 1.08
309 0.809 0.240 0.431- 78 1.08
310 0.941 0.236 0.377- 79 1.08
311 0.979 0.057 0.046- 83 1.08
312 0.981 0.088 0.186- 82 1.09
313 0.027 0.317 0.134- 84 1.08
314 0.013 0.292 0.994- 85 1.08
315 0.069 0.396 0.934- 89 1.09
316 0.204 0.488 0.171- 90 1.09
317 0.197 0.453 0.928- 92 1.08
318 0.089 0.687 0.927- 97 1.09
319 0.138 0.616 0.036- 96 1.09
320 0.312 0.520 0.901- 98 1.08
321 0.259 0.584 0.785- 99 1.09
322 0.220 0.912 0.934- 104 1.09
323 0.147 0.803 0.903- 103 1.09
324 0.297 0.754 0.715- 105 1.09
325 0.376 0.863 0.752- 106 1.09
326 0.512 0.077 0.023- 110 1.09
327 0.433 0.086 0.911- 109 1.09
328 0.418 0.845 0.886- 111 1.08
329 0.038 0.675 0.770- 114 1.10
330 0.060 0.769 0.740- 114 1.10
331 0.052 0.746 0.838- 114 1.09
332 0.232 0.655 0.692- 115 1.10
333 0.153 0.708 0.659- 115 1.10
334 0.139 0.616 0.698- 115 1.10
335 0.695 0.601 0.068- 120 1.08
336 0.665 0.720 0.992- 119 1.11
337 0.662 0.847 0.192- 121 1.08
338 0.766 0.757 0.234- 122 1.10
339 0.077 0.934 0.911- 126 1.08
340 0.009 0.814 0.911- 125 1.09
341 0.028 0.804 0.153- 127 1.08
342 0.095 0.929 0.156- 128 1.09
343 0.059 0.273 0.411- 132 1.09
344 0.888 0.411 0.592- 133 1.09
345 0.059 0.414 0.416- 135 1.09
346 0.864 0.570 0.322- 140 1.09
347 0.871 0.505 0.447- 139 1.09
348 0.099 0.586 0.479- 141 1.09
349 0.094 0.649 0.352- 142 1.09
350 0.196 0.675 0.109- 147 1.09
351 0.077 0.608 0.146- 146 1.09
352 0.032 0.785 0.310- 148 1.09
353 0.151 0.852 0.270- 149 1.09
354 0.325 0.701 0.396- 153 1.09
355 0.269 0.805 0.312- 152 1.09
356 0.339 0.686 0.109- 154 1.09
357 0.856 0.675 0.284- 157 1.09
358 0.896 0.740 0.220- 157 1.08
359 0.921 0.746 0.318- 157 1.09
360 0.976 0.549 0.182- 158 1.09
361 0.948 0.632 0.132- 158 1.10
362 0.885 0.587 0.195- 158 1.09
363 0.633 0.415 0.167- 163 1.08
364 0.508 0.473 0.155- 162 1.08
365 0.476 0.459 0.397- 164 1.08
366 0.606 0.406 0.410- 165 1.09
367 0.947 0.448 0.297- 169 1.08
368 0.823 0.429 0.364- 168 1.09
369 0.721 0.368 0.150- 170 1.09
370 0.840 0.394 0.086- 171 1.08
371 0.376 0.701 0.591- 175 1.09
372 0.370 0.445 0.719- 176 1.09
373 0.350 0.583 0.515- 178 1.10
374 0.542 0.327 0.718- 183 1.09
375 0.493 0.436 0.644- 182 1.08
376 0.300 0.304 0.574- 184 1.08
377 0.353 0.193 0.636- 185 1.09
378 0.378 0.233 0.963- 190 1.09
379 0.462 0.262 0.855- 189 1.10
380 0.352 0.087 0.722- 191 1.09
381 0.260 0.068 0.828- 192 1.09
382 0.287 0.892 0.106- 196 1.09
383 0.259 0.971 0.990- 195 1.08
384 0.377 0.164 0.082- 197 1.08
385 0.604 0.206 0.716- 200 1.10
386 0.579 0.128 0.775- 200 1.10
387 0.562 0.222 0.807- 200 1.10
388 0.429 0.100 0.636- 201 1.10
389 0.505 0.060 0.688- 201 1.10
390 0.522 0.129 0.616- 201 1.10
391 0.527 0.903 0.476- 206 1.09
392 0.421 0.924 0.382- 205 1.09
393 0.566 0.075 0.254- 207 1.09
394 0.669 0.057 0.348- 208 1.09
395 0.896 0.060 0.452- 212 1.08
396 0.790 0.980 0.407- 211 1.08
397 0.641 0.079 0.574- 213 1.09
398 0.744 0.167 0.613- 214 1.08
399 0.792 0.015 0.935- 218 1.09
400 0.677 0.122 0.174- 219 1.09
401 0.663 0.079 0.933- 221 1.09
402 0.527 0.396 0.041- 226 1.09
403 0.504 0.261 0.071- 225 1.09
404 0.731 0.205 0.995- 227 1.09
405 0.754 0.339 0.968- 228 1.08
406 0.759 0.424 0.731- 233 1.09
407 0.773 0.434 0.871- 232 1.08
408 0.535 0.483 0.893- 234 1.09
409 0.519 0.473 0.756- 235 1.09
410 0.529 0.687 0.622- 239 1.09
411 0.566 0.578 0.706- 238 1.09
412 0.680 0.467 0.518- 240 1.09
413 0.751 0.484 0.065- 243 1.10
414 0.766 0.534 0.978- 243 1.10
415 0.791 0.438 0.986- 243 1.09
416 0.554 0.498 0.006- 244 1.09
417 0.620 0.570 0.989- 244 1.09
418 0.623 0.518 0.076- 244 1.10
419 0.583 0.599 0.145- 249 1.09
420 0.634 0.578 0.271- 248 1.09
421 0.538 0.791 0.345- 250 1.08
422 0.491 0.815 0.215- 251 1.09
423 0.422 0.559 0.971- 255 1.09
424 0.505 0.586 0.069- 254 1.08
425 0.590 0.743 0.930- 256 1.12
426 0.485 0.771 0.859- 257 1.10
427 0.806 0.201 0.838- 43 1.09
428 0.928 0.978 0.183- 439 1.02
429 0.979 0.160 0.930- 7 1.42 86 1.43 8 1.43
430 0.878 0.733 0.935- 32 1.42 31 1.43 30 1.44
431 0.119 0.017 0.032- 51 1.41 129 1.41 50 1.45
432 0.679 0.231 0.351- 73 1.42 74 1.43 75 1.43
433 0.972 0.429 0.150- 93 1.41 172 1.41 94 1.42
434 0.587 0.845 0.060- 116 1.36 118 1.43 117 1.50
435 0.883 0.177 0.546- 137 1.42 215 1.43 136 1.45
436 0.421 0.524 0.269- 160 1.42 161 1.42 159 1.42
437 0.420 0.642 0.829- 180 1.39 258 1.44 179 1.45
438 0.429 0.015 0.258- 202 1.41 203 1.42 204 1.42
439 0.887 0.006 0.153- 428 1.02 223 1.40 222 1.40
440 0.603 0.660 0.395- 247 1.42 246 1.43 245 1.43
441 0.022 0.279 0.882- 7 1.22
442 0.932 0.033 0.925- 8 1.23
443 0.070 0.014 0.641- 5 1.37 9 1.38
444 0.782 0.909 0.210- 22 1.37 21 1.39
445 0.784 0.788 0.856- 31 1.24
446 0.972 0.732 0.036- 30 1.38 124 1.43
447 0.944 0.462 0.776- 38 1.39 37 1.40
448 0.145 0.041 0.162- 50 1.22
449 0.121 0.038 0.898- 51 1.23
450 0.242 0.310 0.922- 48 1.37 52 1.40
451 0.344 0.281 0.369- 65 1.39 64 1.40
452 0.702 0.273 0.477- 74 1.23
453 0.610 0.204 0.238- 73 1.23
454 0.980 0.226 0.241- 81 1.38 80 1.39
455 0.930 0.407 0.024- 93 1.24
456 0.059 0.444 0.252- 94 1.24
457 0.263 0.529 0.036- 91 1.38 95 1.41
458 0.345 0.965 0.858- 108 1.39 107 1.42
459 0.589 0.955 0.140- 117 1.22
460 0.400 0.732 0.934- 257 1.43 258 1.47
461 0.780 0.623 0.177- 123 1.26
462 0.991 0.127 0.484- 136 1.22
463 0.801 0.272 0.598- 137 1.23
464 0.990 0.494 0.530- 134 1.38 138 1.39
465 0.251 0.796 0.168- 151 1.40 150 1.41
466 0.404 0.557 0.399- 160 1.23
467 0.405 0.527 0.136- 159 1.23
468 0.701 0.386 0.307- 166 1.36 167 1.37
469 0.451 0.749 0.753- 179 1.22
470 0.413 0.510 0.851- 180 1.22
471 0.363 0.442 0.569- 177 1.37 181 1.41
472 0.286 0.105 0.966- 194 1.37 193 1.38
473 0.378 0.892 0.255- 203 1.22
474 0.457 0.141 0.221- 202 1.22
475 0.655 0.968 0.476- 209 1.38 210 1.39
476 0.911 0.945 0.039- 222 1.22
477 0.822 0.060 0.255- 223 1.22
478 0.600 0.148 0.050- 224 1.39 220 1.39
479 0.636 0.450 0.655- 237 1.37 236 1.40
480 0.518 0.741 0.461- 246 1.23
481 0.695 0.563 0.376- 245 1.22
482 0.506 0.727 0.100- 252 1.37 253 1.47
LATTYP: Found a simple cubic cell.
ALAT = 17.5623299200
Lattice vectors:
A1 = ( 17.5623299200, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.5623299200, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.5623299200)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 5416.8448
direct lattice vectors reciprocal lattice vectors
17.562329920 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000
0.000000000 17.562329920 0.000000000 0.000000000 0.056940053 0.000000000
0.000000000 0.000000000 17.562329920 0.000000000 0.000000000 0.056940053
length of vectors
17.562329920 17.562329920 17.562329920 0.056940053 0.056940053 0.056940053
position of ions in fractional coordinates (direct lattice)
0.989650090 0.094010610 0.815203030
0.007413990 0.169762270 0.802187050
0.037505750 0.195405300 0.734489670
0.005614180 0.038197360 0.761975040
0.041793410 0.063586200 0.695157480
0.054728710 0.140623050 0.680158500
0.002545760 0.212412860 0.873372680
0.963232420 0.088148650 0.894618820
0.019338710 0.963726860 0.608376910
0.050328710 0.910256830 0.558626900
0.002649940 0.855034140 0.527478030
0.941413120 0.966515870 0.622369030
0.895085740 0.911056150 0.590816120
0.924272890 0.853645070 0.544229420
0.868722020 0.799098920 0.505809580
0.846614820 0.834372890 0.429005570
0.771781440 0.832014240 0.402640000
0.752660330 0.858292670 0.330561000
0.900440480 0.869130300 0.381539030
0.882842430 0.893466770 0.308075160
0.808645590 0.884475670 0.280802000
0.793129420 0.878794320 0.139453390
0.749053170 0.907884560 0.082166800
0.749277630 0.875463710 0.007935280
0.823651610 0.802413190 0.130974890
0.840463710 0.781693970 0.050709720
0.791398870 0.812044510 0.992721570
0.797736270 0.785047380 0.555835710
0.906141940 0.721990220 0.488231000
0.897702780 0.744411300 0.013804500
0.813266160 0.779152680 0.918816750
0.897167440 0.665201370 0.894224620
0.867922140 0.652115090 0.820638850
0.881820240 0.582975120 0.783903710
0.941484820 0.607691260 0.928583000
0.957668590 0.540367740 0.889767870
0.927902100 0.527559400 0.817475350
0.908269760 0.394003530 0.795840400
0.887110860 0.375904970 0.869865620
0.853145640 0.305833700 0.885324160
0.895179080 0.341432060 0.737926930
0.857694660 0.273152880 0.753287940
0.835465750 0.254885830 0.827218590
0.145887120 0.137956370 0.987740960
0.161329350 0.138928760 0.064961310
0.199319370 0.201416860 0.095322050
0.163664410 0.195703520 0.937832180
0.207127070 0.255473290 0.966391620
0.223170340 0.259089490 0.045824330
0.141653590 0.063390870 0.096264210
0.125290810 0.060714410 0.964621100
0.234916730 0.317121240 0.843160900
0.217201980 0.261162200 0.788956310
0.204580290 0.281017640 0.713057000
0.250034760 0.390207190 0.816330310
0.232788650 0.409906780 0.741599740
0.206030610 0.357104270 0.688530140
0.160852140 0.384860220 0.617242170
0.191949290 0.357696080 0.539094190
0.229153100 0.408799540 0.490046810
0.277245160 0.384723320 0.431282020
0.191783010 0.281180170 0.514467960
0.239286880 0.255902530 0.455620430
0.288508040 0.307155790 0.419521700
0.420314590 0.276466880 0.390042450
0.448011760 0.293783110 0.462533240
0.524698210 0.285349880 0.482492190
0.471249380 0.252881500 0.333489660
0.546627270 0.243158140 0.354364650
0.574015730 0.258875570 0.427146780
0.154175750 0.471943550 0.618570510
0.080959550 0.354480300 0.636502010
0.612297280 0.223309460 0.305682390
0.657813370 0.255198460 0.425464670
0.754838460 0.228465600 0.321651540
0.769016270 0.225514480 0.243206630
0.842584480 0.224234340 0.213763500
0.817814360 0.232617920 0.370369690
0.890994520 0.231853730 0.340792160
0.904280970 0.227046000 0.263165820
0.992203380 0.206682940 0.165721170
0.985443160 0.131995230 0.141892600
0.981574440 0.115432010 0.064419580
0.009631670 0.262007280 0.112732050
0.003332650 0.247183730 0.035559430
0.983957860 0.174054110 0.010283950
0.100282970 0.442915190 0.120650670
0.061497310 0.423971730 0.054114900
0.097211560 0.417625890 0.984391930
0.175234020 0.467490330 0.120418510
0.205080880 0.476775530 0.047224930
0.170288780 0.445931240 0.982392550
0.981308160 0.418469090 0.070916460
0.044796390 0.439582070 0.183513960
0.236144710 0.574419310 0.974939280
0.169310740 0.616383180 0.982595370
0.140457960 0.654147140 0.919483210
0.267169610 0.561721940 0.904119230
0.236261390 0.597163610 0.840702360
0.176028510 0.648477370 0.848049550
0.157611680 0.703400650 0.782872770
0.210256740 0.771707060 0.801536790
0.194539690 0.816997950 0.865202720
0.239253220 0.879184430 0.885262350
0.277426920 0.789253140 0.762114230
0.323344930 0.851329120 0.781962000
0.304063660 0.897614510 0.843144110
0.410684130 0.962286340 0.902037890
0.445269020 0.028920680 0.932451940
0.495156890 0.024648670 0.994367760
0.442362440 0.892522500 0.917311720
0.499462330 0.889383520 0.972363410
0.519785860 0.952848550 0.017688710
0.072623800 0.725192950 0.783353530
0.172514880 0.668594750 0.703879220
0.542750520 0.827873260 0.998173230
0.567621120 0.925347010 0.080365710
0.637183090 0.788933030 0.091946060
0.640251100 0.713355630 0.049679660
0.691052150 0.658860870 0.087277430
0.676444430 0.797917300 0.157217770
0.747932860 0.755412700 0.174471520
0.742548920 0.675588600 0.145872400
0.013476230 0.802049140 0.032955830
0.028699930 0.838164850 0.964321840
0.065829440 0.907704230 0.964845790
0.037230020 0.834941710 0.100550210
0.074993870 0.904193360 0.102154060
0.087881940 0.942821970 0.033616160
0.921811080 0.303198430 0.543361710
0.974088800 0.263038870 0.499665400
0.023928440 0.302207210 0.451929660
0.924156540 0.380695640 0.552444440
0.979314740 0.418802600 0.510601830
0.023771650 0.381653980 0.455171330
0.954733370 0.181158370 0.506506070
0.861257700 0.252047780 0.568380530
0.986622210 0.539609910 0.465734390
0.919318250 0.536544040 0.424363360
0.916394790 0.572109090 0.354615640
0.049133340 0.581478270 0.442828550
0.045614030 0.616279430 0.371752060
0.980883010 0.609703630 0.326460330
0.972026750 0.652321180 0.252291960
0.045053990 0.692303000 0.230454390
0.091838690 0.661656210 0.173760280
0.158051490 0.698528430 0.152044360
0.067761010 0.760386360 0.265417860
0.134068550 0.798336260 0.243817380
0.178348840 0.766447730 0.186550530
0.299359400 0.747949350 0.208610620
0.297840570 0.755112600 0.287931680
0.327771080 0.698621340 0.333917270
0.335803120 0.688364240 0.170596480
0.364526240 0.631903220 0.217715960
0.359951460 0.637017680 0.296804380
0.907918140 0.707655690 0.271131770
0.944339110 0.601770860 0.186627870
0.398628810 0.557325410 0.199055610
0.396100600 0.570101370 0.330379910
0.484891120 0.474051040 0.275112760
0.528842950 0.457463370 0.210928160
0.600593090 0.425217070 0.218138830
0.510638670 0.449984140 0.346798660
0.583056260 0.419810180 0.353931520
0.629527690 0.410480740 0.290383990
0.763228410 0.400764850 0.261868990
0.827849830 0.421398580 0.302460170
0.896775780 0.431538930 0.265990600
0.767368620 0.390472370 0.183555580
0.836160350 0.401829040 0.147029190
0.901496690 0.421524470 0.187497430
0.383465860 0.565108830 0.730466700
0.388811060 0.637348230 0.698400640
0.373733560 0.645683880 0.620081320
0.370400280 0.500016490 0.690388470
0.364118810 0.506966820 0.611429750
0.360033470 0.579552740 0.577045460
0.421035680 0.686175650 0.759567300
0.405461830 0.566369540 0.810587650
0.392428800 0.377662510 0.607227700
0.462051060 0.382382500 0.644282840
0.490479880 0.319944870 0.683938800
0.352742700 0.309542670 0.606040210
0.384407790 0.246154840 0.640432930
0.453152900 0.249870590 0.680427620
0.480857210 0.178401340 0.721303500
0.420947020 0.168337810 0.784116590
0.422766240 0.213796360 0.850275450
0.374790080 0.198735180 0.911844720
0.358790440 0.119471720 0.774847140
0.307260870 0.107413190 0.833933270
0.322775410 0.138909900 0.905373620
0.314422340 0.069548150 0.028934250
0.290475430 0.994302710 0.037181350
0.306408450 0.950609750 0.100978390
0.356714780 0.105649150 0.085666420
0.372962210 0.061183230 0.148513440
0.349162110 0.986106700 0.157241430
0.560839850 0.185028290 0.756653490
0.483644500 0.112784540 0.662840820
0.423661820 0.080921190 0.211963030
0.383729340 0.956003450 0.227566260
0.486381560 0.003121950 0.313703450
0.474732960 0.953933700 0.375364820
0.533068200 0.942425700 0.427642760
0.556737600 0.038675760 0.303594430
0.614645650 0.029143960 0.356675080
0.601692750 0.981767710 0.419336480
0.710893250 0.021981410 0.490936180
0.781097690 0.018020240 0.454708400
0.840027530 0.064780070 0.478099120
0.697723140 0.074895030 0.548518080
0.756064890 0.123422640 0.571015490
0.827220630 0.119278910 0.534671240
0.777233190 0.069110690 0.121695580
0.807176750 0.038387980 0.054435410
0.768345700 0.041954110 0.985568910
0.705186070 0.101659800 0.122458050
0.667060570 0.105845330 0.052818590
0.696260970 0.075217560 0.985022010
0.874687000 0.991285520 0.075449980
0.828188500 0.047771940 0.186877570
0.614901250 0.224426080 0.034065680
0.557993750 0.278477600 0.046509780
0.572865160 0.355027300 0.030628410
0.685845040 0.246458400 0.005806070
0.698944480 0.322325950 0.991194400
0.644422170 0.378138720 0.003207670
0.666374360 0.458691570 0.978447160
0.656355890 0.460258790 0.892470590
0.718142470 0.444356280 0.845523420
0.710743550 0.439685560 0.767048560
0.584970590 0.471145160 0.859122280
0.576187420 0.466967600 0.780456520
0.639862060 0.453309720 0.734899450
0.620980350 0.514925040 0.615215250
0.581638340 0.577683500 0.645715490
0.561894460 0.639150230 0.599400260
0.647670410 0.514999340 0.539556000
0.628697710 0.577337850 0.495743590
0.583679790 0.636629380 0.523740720
0.747915010 0.479671410 0.002587380
0.612584060 0.514366330 0.014654640
0.648185580 0.595046860 0.415707760
0.563054110 0.687125960 0.460275730
0.585059190 0.680382260 0.318972160
0.599559400 0.628254050 0.260838260
0.571636500 0.641339120 0.188210840
0.546519890 0.748530300 0.301366210
0.518849920 0.761560640 0.228583580
0.531335720 0.707642070 0.171843470
0.549668770 0.697019940 0.035662690
0.506782150 0.625220180 0.021563910
0.456673000 0.610340560 0.966222920
0.539510390 0.750993540 0.968287730
0.477891280 0.739186710 0.911958850
0.441114400 0.666009430 0.904429210
0.047897940 0.255669250 0.726576800
0.994135170 0.978051350 0.772043730
0.080254400 0.154803400 0.625474170
0.027561370 0.814241820 0.487625450
0.110564310 0.914478390 0.543604560
0.916296780 0.011928570 0.656187740
0.834081260 0.914790830 0.601034390
0.693623070 0.858514830 0.311945710
0.726512060 0.812263380 0.439758450
0.958454530 0.877947030 0.401949130
0.928605320 0.917830670 0.274505270
0.710301860 0.897878920 0.965682240
0.706141650 0.948488590 0.099623410
0.871529510 0.792259270 0.167543830
0.813886320 0.768985940 0.614156070
0.763445860 0.738517880 0.531858470
0.760705280 0.835374260 0.558988240
0.954977340 0.728109750 0.449836160
0.865319900 0.684234060 0.459797490
0.926320590 0.694018660 0.540376250
0.856379410 0.571294040 0.728338060
0.831329340 0.694714530 0.794146000
0.962369410 0.614397750 0.986553070
0.992555930 0.497223700 0.917271250
0.842850650 0.290048060 0.944376000
0.899022330 0.414879070 0.915927370
0.914483880 0.355550050 0.681249350
0.845086870 0.233955380 0.707173200
0.213486730 0.202810940 0.155607590
0.150700450 0.188017610 0.878344140
0.256513670 0.306604050 0.067862480
0.189527940 0.234780560 0.674118340
0.214141000 0.201413050 0.803626540
0.274946550 0.432100160 0.854319070
0.238867920 0.469311990 0.725423320
0.309556490 0.426593790 0.398606280
0.225797800 0.469865350 0.500261810
0.157243650 0.238708400 0.543761470
0.240578720 0.196071660 0.439448610
0.544706450 0.301484030 0.538884830
0.409100590 0.314961260 0.504562920
0.452559850 0.243601430 0.275580400
0.127923450 0.490012380 0.672235810
0.116541840 0.490917280 0.572825350
0.208613180 0.501852000 0.612459010
0.071312920 0.296618770 0.615087820
0.037843740 0.392102650 0.613669110
0.073235230 0.355328350 0.698411080
0.850160380 0.220450150 0.152310380
0.721753300 0.224805990 0.203811340
0.809207070 0.239517610 0.431006330
0.940653030 0.235681840 0.377018900
0.978500320 0.056754580 0.046435030
0.981060710 0.088459410 0.185636190
0.026969380 0.316978810 0.134091100
0.013118050 0.291547090 0.994216730
0.069249720 0.395883020 0.933665520
0.204412790 0.488396730 0.171112850
0.197055690 0.453023590 0.927569000
0.088523120 0.687058990 0.927062530
0.137979550 0.615988880 0.036016930
0.312380900 0.519820860 0.900692320
0.258803500 0.583916720 0.784590260
0.220092310 0.911619820 0.934240020
0.146953280 0.803366130 0.902583420
0.296868860 0.753555040 0.715440950
0.376305860 0.862969890 0.751829340
0.512331550 0.077181950 0.022735440
0.432577150 0.085880250 0.911311960
0.418459670 0.844781790 0.886471090
0.037763200 0.674793750 0.769881640
0.060179210 0.768793060 0.740255990
0.052491630 0.746269790 0.838456500
0.232324320 0.654522960 0.692156880
0.152783920 0.707962790 0.659202670
0.139101910 0.615893110 0.697741650
0.694562740 0.600517230 0.068313320
0.664733130 0.720281350 0.991862010
0.661803390 0.846835600 0.191591810
0.766127140 0.757283400 0.234235650
0.077056010 0.934434510 0.910658360
0.009412800 0.814152580 0.910569160
0.028013720 0.804405220 0.153348760
0.094578690 0.928760170 0.155641760
0.059322720 0.272575470 0.410607970
0.887595330 0.411077110 0.592022170
0.059361610 0.414461050 0.416047260
0.863666490 0.569687300 0.321945240
0.870944230 0.504963300 0.447147750
0.099459940 0.586097910 0.478688430
0.094021580 0.649284580 0.351567490
0.196271270 0.675034840 0.109367860
0.076613470 0.608246230 0.145998450
0.032273110 0.784756020 0.310118880
0.150886680 0.851858690 0.270395750
0.325415840 0.701081370 0.395838530
0.269444140 0.804507340 0.311891900
0.338987530 0.685584560 0.108603020
0.856308910 0.675356940 0.284493570
0.896033370 0.739637480 0.220100830
0.920890350 0.746087160 0.318217140
0.975969510 0.548813230 0.182487630
0.947644680 0.631623500 0.131629360
0.884546090 0.587316990 0.194868010
0.632781230 0.415079640 0.166540470
0.508484640 0.473297240 0.154884700
0.476090370 0.458548880 0.397086930
0.605784790 0.405726360 0.409850890
0.946827150 0.448330260 0.297468370
0.822913490 0.428718650 0.363750580
0.720870930 0.367979350 0.149529010
0.839663130 0.393684290 0.086397720
0.375952840 0.700662370 0.590919390
0.370273610 0.445206310 0.719131840
0.350250930 0.583289550 0.515491470
0.542047130 0.326653480 0.717738950
0.492691560 0.436014570 0.643774640
0.300440550 0.304175050 0.574034150
0.353365090 0.192557210 0.635684560
0.378405960 0.232835340 0.963293350
0.461869210 0.262194060 0.854751300
0.352105410 0.086813850 0.722394400
0.260031220 0.067664730 0.827745330
0.286811520 0.891905960 0.106192060
0.258878970 0.970652920 0.990162640
0.376682120 0.163953180 0.081914840
0.603566400 0.205976600 0.715801680
0.579188160 0.128069510 0.775347790
0.562321770 0.222343580 0.806747500
0.428534820 0.100480260 0.636049290
0.505384020 0.059566150 0.687914440
0.521962310 0.128940070 0.615898380
0.526842740 0.903238690 0.475610610
0.420945570 0.924261350 0.382424480
0.566353280 0.074557440 0.254199720
0.669468360 0.057107580 0.347812110
0.895503810 0.060178000 0.451627460
0.789909930 0.980009450 0.406832670
0.641090780 0.079160630 0.573803210
0.744420930 0.167226550 0.612843610
0.792099410 0.015093330 0.935026800
0.676556030 0.121834470 0.173594870
0.662579270 0.078531650 0.932712620
0.527437410 0.396061370 0.041489890
0.503619950 0.261408080 0.071200820
0.730853060 0.205438460 0.995032670
0.753592300 0.339062580 0.968136730
0.759034800 0.424339020 0.731112140
0.773403260 0.434175420 0.870750350
0.534562730 0.482766530 0.893451510
0.519384260 0.473133310 0.756240710
0.529387150 0.686692210 0.622484730
0.565947980 0.577800580 0.705623580
0.680431050 0.467160770 0.517735740
0.750917760 0.484135550 0.064795790
0.766265370 0.534348300 0.978153440
0.791190080 0.438118740 0.985858570
0.553505060 0.497849080 0.005710420
0.620263600 0.570404170 0.988543060
0.622823980 0.517911830 0.076313590
0.582650580 0.598859880 0.144661820
0.634152850 0.577995960 0.270762130
0.537852380 0.791123090 0.345099120
0.491112740 0.815341470 0.214534120
0.421980290 0.559189050 0.971224490
0.504921970 0.586274440 0.069234090
0.589650920 0.743107340 0.930114220
0.485482820 0.771148880 0.858905140
0.805904450 0.201152810 0.838378610
0.928011410 0.977952320 0.183040990
0.978914130 0.159758750 0.930389880
0.878394330 0.732850890 0.934818050
0.118639170 0.017261830 0.031985610
0.678873380 0.231286690 0.350616850
0.971940830 0.428994440 0.149675600
0.587069290 0.844617590 0.059549820
0.882775860 0.177442570 0.546397650
0.421455680 0.523893410 0.269266780
0.419787320 0.641723650 0.829241570
0.429122030 0.015225860 0.258072380
0.886733930 0.005556740 0.152986630
0.603394670 0.659850910 0.395160500
0.021771270 0.278721010 0.881826650
0.932469830 0.033102390 0.925009800
0.069794530 0.014491070 0.641010760
0.782058680 0.909383400 0.210318610
0.783850450 0.788369820 0.855524220
0.972045140 0.732350870 0.036132960
0.944034140 0.461900290 0.775550300
0.145203510 0.040563100 0.162065210
0.120995540 0.038069870 0.898325020
0.241823200 0.309629990 0.922183650
0.343981190 0.280720960 0.368695360
0.701971020 0.272729660 0.476779020
0.610322150 0.203617720 0.238310520
0.980499910 0.226280660 0.241115990
0.930138510 0.406890420 0.023681300
0.059143470 0.443784510 0.252405840
0.262977970 0.528959150 0.035581710
0.345299550 0.965255660 0.857864760
0.588933180 0.954767050 0.139609300
0.399598420 0.732452330 0.933958890
0.780098360 0.623365890 0.177494110
0.991255380 0.126504170 0.484024730
0.801469120 0.272072450 0.598294080
0.990169700 0.493950500 0.530252960
0.250696240 0.796288640 0.168195390
0.404016250 0.556996260 0.398625700
0.405149470 0.527489730 0.136232530
0.701159640 0.385808130 0.306809560
0.450552140 0.748753740 0.752837460
0.413142550 0.510088380 0.851000890
0.362760730 0.441769030 0.568684140
0.285535290 0.105155070 0.965785980
0.377911730 0.892366870 0.255431530
0.457009580 0.141085020 0.220596580
0.654704900 0.968059670 0.475798250
0.911359320 0.945329520 0.038767220
0.822048730 0.059677810 0.254944450
0.600116890 0.148444160 0.050459230
0.636174920 0.449698560 0.655318270
0.518094290 0.740613710 0.460827560
0.695139240 0.562841710 0.376040950
0.505986340 0.726700880 0.100316000
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
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----------------------------------------------------------------------------------------
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)
0.056940053 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.056940053 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.056940053 0.000000000 0.000000000 1.000000000
Length of vectors
0.056940053 0.056940053 0.056940053
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= 1000
number of dos NEDOS = 301 number of ions NIONS = 482
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 6590 max aug-charges IRDMAX= 4338
dimension x,y,z NGX = 120 NGY = 120 NGZ = 120
dimension x,y,z NGXF= 240 NGYF= 240 NGZF= 240
support grid NGXF= 240 NGYF= 240 NGZF= 240
ions per type = 258 170 12 42
NGX,Y,Z is equivalent to a cutoff of 11.36, 11.36, 11.36 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.72, 22.72, 22.72 a.u.
SYSTEM = Optical_BPADAODA_6_geofrom953_RPA_true
POSCAR = Optical_BPADAODA_6_geofrom953_RPA_true
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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. 28.64 28.64 28.64*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 = T 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 = -0.00025 -0.00025 -0.00025 -0.00025
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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= -0.705E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 1.00 14.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 5.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.75 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1514.0000 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
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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.25E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.24 75.84
Fermi-wavevector in a.u.,A,eV,Ry = 1.070372 2.022709 15.588138 1.145696
Thomas-Fermi vector in A = 2.206080
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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
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 = T only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 243
real space projection 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 : 5416.84
direct lattice vectors reciprocal lattice vectors
17.562329920 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000
0.000000000 17.562329920 0.000000000 0.000000000 0.056940053 0.000000000
0.000000000 0.000000000 17.562329920 0.000000000 0.000000000 0.056940053
length of vectors
17.562329920 17.562329920 17.562329920 0.056940053 0.056940053 0.056940053
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)
0.98965009 0.09401061 0.81520303
0.00741399 0.16976227 0.80218705
0.03750575 0.19540530 0.73448967
0.00561418 0.03819736 0.76197504
0.04179341 0.06358620 0.69515748
0.05472871 0.14062305 0.68015850
0.00254576 0.21241286 0.87337268
0.96323242 0.08814865 0.89461882
0.01933871 0.96372686 0.60837691
0.05032871 0.91025683 0.55862690
0.00264994 0.85503414 0.52747803
0.94141312 0.96651587 0.62236903
0.89508574 0.91105615 0.59081612
0.92427289 0.85364507 0.54422942
0.86872202 0.79909892 0.50580958
0.84661482 0.83437289 0.42900557
0.77178144 0.83201424 0.40264000
0.75266033 0.85829267 0.33056100
0.90044048 0.86913030 0.38153903
0.88284243 0.89346677 0.30807516
0.80864559 0.88447567 0.28080200
0.79312942 0.87879432 0.13945339
0.74905317 0.90788456 0.08216680
0.74927763 0.87546371 0.00793528
0.82365161 0.80241319 0.13097489
0.84046371 0.78169397 0.05070972
0.79139887 0.81204451 0.99272157
0.79773627 0.78504738 0.55583571
0.90614194 0.72199022 0.48823100
0.89770278 0.74441130 0.01380450
0.81326616 0.77915268 0.91881675
0.89716744 0.66520137 0.89422462
0.86792214 0.65211509 0.82063885
0.88182024 0.58297512 0.78390371
0.94148482 0.60769126 0.92858300
0.95766859 0.54036774 0.88976787
0.92790210 0.52755940 0.81747535
0.90826976 0.39400353 0.79584040
0.88711086 0.37590497 0.86986562
0.85314564 0.30583370 0.88532416
0.89517908 0.34143206 0.73792693
0.85769466 0.27315288 0.75328794
0.83546575 0.25488583 0.82721859
0.14588712 0.13795637 0.98774096
0.16132935 0.13892876 0.06496131
0.19931937 0.20141686 0.09532205
0.16366441 0.19570352 0.93783218
0.20712707 0.25547329 0.96639162
0.22317034 0.25908949 0.04582433
0.14165359 0.06339087 0.09626421
0.12529081 0.06071441 0.96462110
0.23491673 0.31712124 0.84316090
0.21720198 0.26116220 0.78895631
0.20458029 0.28101764 0.71305700
0.25003476 0.39020719 0.81633031
0.23278865 0.40990678 0.74159974
0.20603061 0.35710427 0.68853014
0.16085214 0.38486022 0.61724217
0.19194929 0.35769608 0.53909419
0.22915310 0.40879954 0.49004681
0.27724516 0.38472332 0.43128202
0.19178301 0.28118017 0.51446796
0.23928688 0.25590253 0.45562043
0.28850804 0.30715579 0.41952170
0.42031459 0.27646688 0.39004245
0.44801176 0.29378311 0.46253324
0.52469821 0.28534988 0.48249219
0.47124938 0.25288150 0.33348966
0.54662727 0.24315814 0.35436465
0.57401573 0.25887557 0.42714678
0.15417575 0.47194355 0.61857051
0.08095955 0.35448030 0.63650201
0.61229728 0.22330946 0.30568239
0.65781337 0.25519846 0.42546467
0.75483846 0.22846560 0.32165154
0.76901627 0.22551448 0.24320663
0.84258448 0.22423434 0.21376350
0.81781436 0.23261792 0.37036969
0.89099452 0.23185373 0.34079216
0.90428097 0.22704600 0.26316582
0.99220338 0.20668294 0.16572117
0.98544316 0.13199523 0.14189260
0.98157444 0.11543201 0.06441958
0.00963167 0.26200728 0.11273205
0.00333265 0.24718373 0.03555943
0.98395786 0.17405411 0.01028395
0.10028297 0.44291519 0.12065067
0.06149731 0.42397173 0.05411490
0.09721156 0.41762589 0.98439193
0.17523402 0.46749033 0.12041851
0.20508088 0.47677553 0.04722493
0.17028878 0.44593124 0.98239255
0.98130816 0.41846909 0.07091646
0.04479639 0.43958207 0.18351396
0.23614471 0.57441931 0.97493928
0.16931074 0.61638318 0.98259537
0.14045796 0.65414714 0.91948321
0.26716961 0.56172194 0.90411923
0.23626139 0.59716361 0.84070236
0.17602851 0.64847737 0.84804955
0.15761168 0.70340065 0.78287277
0.21025674 0.77170706 0.80153679
0.19453969 0.81699795 0.86520272
0.23925322 0.87918443 0.88526235
0.27742692 0.78925314 0.76211423
0.32334493 0.85132912 0.78196200
0.30406366 0.89761451 0.84314411
0.41068413 0.96228634 0.90203789
0.44526902 0.02892068 0.93245194
0.49515689 0.02464867 0.99436776
0.44236244 0.89252250 0.91731172
0.49946233 0.88938352 0.97236341
0.51978586 0.95284855 0.01768871
0.07262380 0.72519295 0.78335353
0.17251488 0.66859475 0.70387922
0.54275052 0.82787326 0.99817323
0.56762112 0.92534701 0.08036571
0.63718309 0.78893303 0.09194606
0.64025110 0.71335563 0.04967966
0.69105215 0.65886087 0.08727743
0.67644443 0.79791730 0.15721777
0.74793286 0.75541270 0.17447152
0.74254892 0.67558860 0.14587240
0.01347623 0.80204914 0.03295583
0.02869993 0.83816485 0.96432184
0.06582944 0.90770423 0.96484579
0.03723002 0.83494171 0.10055021
0.07499387 0.90419336 0.10215406
0.08788194 0.94282197 0.03361616
0.92181108 0.30319843 0.54336171
0.97408880 0.26303887 0.49966540
0.02392844 0.30220721 0.45192966
0.92415654 0.38069564 0.55244444
0.97931474 0.41880260 0.51060183
0.02377165 0.38165398 0.45517133
0.95473337 0.18115837 0.50650607
0.86125770 0.25204778 0.56838053
0.98662221 0.53960991 0.46573439
0.91931825 0.53654404 0.42436336
0.91639479 0.57210909 0.35461564
0.04913334 0.58147827 0.44282855
0.04561403 0.61627943 0.37175206
0.98088301 0.60970363 0.32646033
0.97202675 0.65232118 0.25229196
0.04505399 0.69230300 0.23045439
0.09183869 0.66165621 0.17376028
0.15805149 0.69852843 0.15204436
0.06776101 0.76038636 0.26541786
0.13406855 0.79833626 0.24381738
0.17834884 0.76644773 0.18655053
0.29935940 0.74794935 0.20861062
0.29784057 0.75511260 0.28793168
0.32777108 0.69862134 0.33391727
0.33580312 0.68836424 0.17059648
0.36452624 0.63190322 0.21771596
0.35995146 0.63701768 0.29680438
0.90791814 0.70765569 0.27113177
0.94433911 0.60177086 0.18662787
0.39862881 0.55732541 0.19905561
0.39610060 0.57010137 0.33037991
0.48489112 0.47405104 0.27511276
0.52884295 0.45746337 0.21092816
0.60059309 0.42521707 0.21813883
0.51063867 0.44998414 0.34679866
0.58305626 0.41981018 0.35393152
0.62952769 0.41048074 0.29038399
0.76322841 0.40076485 0.26186899
0.82784983 0.42139858 0.30246017
0.89677578 0.43153893 0.26599060
0.76736862 0.39047237 0.18355558
0.83616035 0.40182904 0.14702919
0.90149669 0.42152447 0.18749743
0.38346586 0.56510883 0.73046670
0.38881106 0.63734823 0.69840064
0.37373356 0.64568388 0.62008132
0.37040028 0.50001649 0.69038847
0.36411881 0.50696682 0.61142975
0.36003347 0.57955274 0.57704546
0.42103568 0.68617565 0.75956730
0.40546183 0.56636954 0.81058765
0.39242880 0.37766251 0.60722770
0.46205106 0.38238250 0.64428284
0.49047988 0.31994487 0.68393880
0.35274270 0.30954267 0.60604021
0.38440779 0.24615484 0.64043293
0.45315290 0.24987059 0.68042762
0.48085721 0.17840134 0.72130350
0.42094702 0.16833781 0.78411659
0.42276624 0.21379636 0.85027545
0.37479008 0.19873518 0.91184472
0.35879044 0.11947172 0.77484714
0.30726087 0.10741319 0.83393327
0.32277541 0.13890990 0.90537362
0.31442234 0.06954815 0.02893425
0.29047543 0.99430271 0.03718135
0.30640845 0.95060975 0.10097839
0.35671478 0.10564915 0.08566642
0.37296221 0.06118323 0.14851344
0.34916211 0.98610670 0.15724143
0.56083985 0.18502829 0.75665349
0.48364450 0.11278454 0.66284082
0.42366182 0.08092119 0.21196303
0.38372934 0.95600345 0.22756626
0.48638156 0.00312195 0.31370345
0.47473296 0.95393370 0.37536482
0.53306820 0.94242570 0.42764276
0.55673760 0.03867576 0.30359443
0.61464565 0.02914396 0.35667508
0.60169275 0.98176771 0.41933648
0.71089325 0.02198141 0.49093618
0.78109769 0.01802024 0.45470840
0.84002753 0.06478007 0.47809912
0.69772314 0.07489503 0.54851808
0.75606489 0.12342264 0.57101549
0.82722063 0.11927891 0.53467124
0.77723319 0.06911069 0.12169558
0.80717675 0.03838798 0.05443541
0.76834570 0.04195411 0.98556891
0.70518607 0.10165980 0.12245805
0.66706057 0.10584533 0.05281859
0.69626097 0.07521756 0.98502201
0.87468700 0.99128552 0.07544998
0.82818850 0.04777194 0.18687757
0.61490125 0.22442608 0.03406568
0.55799375 0.27847760 0.04650978
0.57286516 0.35502730 0.03062841
0.68584504 0.24645840 0.00580607
0.69894448 0.32232595 0.99119440
0.64442217 0.37813872 0.00320767
0.66637436 0.45869157 0.97844716
0.65635589 0.46025879 0.89247059
0.71814247 0.44435628 0.84552342
0.71074355 0.43968556 0.76704856
0.58497059 0.47114516 0.85912228
0.57618742 0.46696760 0.78045652
0.63986206 0.45330972 0.73489945
0.62098035 0.51492504 0.61521525
0.58163834 0.57768350 0.64571549
0.56189446 0.63915023 0.59940026
0.64767041 0.51499934 0.53955600
0.62869771 0.57733785 0.49574359
0.58367979 0.63662938 0.52374072
0.74791501 0.47967141 0.00258738
0.61258406 0.51436633 0.01465464
0.64818558 0.59504686 0.41570776
0.56305411 0.68712596 0.46027573
0.58505919 0.68038226 0.31897216
0.59955940 0.62825405 0.26083826
0.57163650 0.64133912 0.18821084
0.54651989 0.74853030 0.30136621
0.51884992 0.76156064 0.22858358
0.53133572 0.70764207 0.17184347
0.54966877 0.69701994 0.03566269
0.50678215 0.62522018 0.02156391
0.45667300 0.61034056 0.96622292
0.53951039 0.75099354 0.96828773
0.47789128 0.73918671 0.91195885
0.44111440 0.66600943 0.90442921
0.04789794 0.25566925 0.72657680
0.99413517 0.97805135 0.77204373
0.08025440 0.15480340 0.62547417
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position of ions in cartesian coordinates (Angst):
17.38056139 1.65104535 14.31686456
0.13020694 2.98142099 14.08827363
0.65868836 3.43177235 12.89934991
0.09859808 0.67083464 13.38205704
0.73398965 1.11672182 12.20858501
0.96116366 2.46966840 11.94516797
0.04470948 3.73046473 15.33845915
16.91660555 1.54809567 15.71159087
0.33963281 16.92528907 10.68451601
0.88388941 15.98623076 9.81078992
0.04653912 15.01639166 9.26374319
16.53340780 16.97427058 10.93025024
15.71979107 16.00026868 10.37610762
16.23238543 14.99199635 9.55793663
15.25678272 14.03403887 8.88319472
14.86852878 14.65353197 7.53433736
13.55428028 14.61210858 7.07129652
13.21846903 15.07361904 5.80542134
15.81383278 15.26395307 6.70071432
15.50477002 15.69135819 5.41051760
14.20170064 15.53345352 4.93153737
13.92920054 15.43367578 2.44912644
13.15511890 15.94456817 1.44304045
13.15906094 15.37518251 0.13936201
14.46524131 14.09224517 2.30022423
14.76050096 13.72836740 0.89058083
13.89880805 14.26139359 17.43450373
14.01010756 13.78726109 9.76177012
15.91396370 12.67983044 8.57447390
15.76575239 13.07359685 0.24243918
14.28284861 13.68373642 16.13656290
15.75635057 11.68248592 15.70466780
15.24273497 11.45266036 14.41233023
15.48681799 10.23840139 13.76717558
16.53466702 10.67247440 16.30808100
16.81889173 9.49011653 15.62639689
16.29612281 9.26517224 14.35677180
15.95133318 6.91961998 13.97681167
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2.56211773 2.42283528 17.34703262
2.83331927 2.43991272 1.14087196
3.50051254 3.53734935 1.67407729
2.87432836 3.43700978 16.47051815
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3.91939114 4.55021510 0.80478200
2.48776708 1.11329137 1.69062382
2.20039854 1.06628650 16.94099401
4.12568512 5.56938784 14.80786990
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5.06687338 5.39437132 7.36777850
7.38170350 4.85540256 6.85005419
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9.21492307 5.01140874 8.47368702
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10.08105363 4.54645817 7.50169267
2.70768539 8.28842833 10.86353938
1.42183833 6.22549998 11.17845829
10.75336684 3.92183441 5.36849498
11.55273543 4.48187955 7.47215090
13.25672207 4.01238824 5.64895046
13.50571745 3.96055970 4.27127507
14.79774662 3.93807746 3.75418511
14.36272560 4.08531266 6.50455469
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17.23873416 2.02725504 1.13135792
0.16915457 4.60145829 1.97983745
0.05852910 4.34112222 0.62450644
17.28059256 3.05679570 0.18061012
1.76120260 7.77862269 2.11890687
1.08003605 7.44593140 0.95038373
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3.07751767 8.21021941 2.11482960
3.60169807 8.37328916 0.82937980
2.99066774 7.83159156 17.25310207
17.23405766 7.34929222 1.24545827
0.78672898 7.72008534 3.22293271
4.14725131 10.08814143 17.12220529
2.97349107 10.82512476 17.25666407
2.46676903 11.48834789 16.14826749
4.69212084 9.86514603 15.87844020
4.14930048 10.48758434 14.76469221
3.09147077 11.38877352 14.89372599
2.76802832 12.35335428 13.74906987
3.69259824 13.55297399 14.07685355
3.41657022 14.34838754 15.19497562
4.20184398 15.44052702 15.54726946
4.87226310 13.86112404 13.38450154
5.67869034 14.95132288 13.73307463
5.34006631 15.76420217 14.80757503
7.21257018 16.89999018 15.84188702
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8.77172222 15.61964680 17.07696701
9.12865076 16.73424060 0.31065496
1.27544314 12.73607784 13.75751314
3.02976324 11.74208158 12.36175909
9.53196370 14.53938332 17.53024758
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1.15611834 15.94140116 16.94494009
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0.41748556 6.70273311 7.99386907
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1.61290137 11.62022465 3.05163536
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1.19004121 13.35415612 4.66135602
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6.40193009 11.09769283 3.82359952
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12.22796487 1.32099560 17.29928152
15.36154167 17.40928335 1.32507744
14.54491967 0.83898657 3.28200554
10.79909862 3.94144486 0.59827271
9.79967033 4.89071549 0.81682010
10.06084694 6.23510657 0.53790624
12.04503687 4.32838373 0.10196812
12.27509355 5.66079468 17.40768307
11.31755476 6.64099696 0.05633416
11.70308636 8.05569268 17.18381183
11.52713869 8.08321672 15.67386295
12.61225499 7.80393159 14.84936126
12.48231271 7.72190287 13.47115988
10.27344650 8.27440674 15.08818892
10.11919357 8.20103905 13.70663489
11.23746860 7.96117486 12.90654660
10.90586178 9.04328344 10.80461319
10.21492442 10.14546822 11.34026847
9.86817589 11.22496721 10.52686512
11.37460142 9.04458832 9.47586048
11.04139660 10.13939780 8.70641248
10.25077704 11.18069521 9.19810732
13.13513016 8.42414756 0.04544042
10.75840337 9.03347119 0.25736962
11.38364901 10.45040927 7.30079683
9.88854204 12.06753281 8.08351422
10.27500252 11.94909772 5.60189431
10.52965999 11.03360490 4.58092758
10.03926881 11.26340922 3.30542087
9.59816262 13.14593608 5.29269281
9.11221347 13.37477921 4.01446025
9.33149321 12.42784350 3.01797171
9.65346429 12.24129415 0.62631993
8.90027532 10.98032307 0.37871250
8.02024189 10.71900228 16.96912570
9.47505946 13.18919632 17.00538857
8.39288433 12.98184087 16.01612220
7.74699663 11.69667734 15.88388418
0.84119942 4.49014772 12.76038147
17.45932984 17.17686049 13.55888670
1.40945425 2.71870838 10.98478373
0.48404187 14.29998348 8.56383903
1.94176689 16.06037119 9.54696263
16.09230635 0.20949348 11.52418558
14.64841027 16.06585836 10.55556425
12.18163720 15.07752069 5.47849348
12.75924449 14.26523746 7.72318298
16.83269467 15.41879539 7.05916323
16.30847300 16.11924504 4.82095212
12.47455561 15.76884582 16.95963010
12.40149263 16.65766954 1.74961919
15.30608879 13.91391868 2.94246002
14.29374007 13.50518478 10.78601152
13.40788807 12.97009466 9.34067392
13.35975710 14.67111836 9.81713589
16.77162711 12.78730365 7.90017105
15.19703357 12.01674430 8.07511522
16.26834781 12.18858468 9.49026598
15.04001774 10.03325441 12.79131330
14.60008014 12.20080578 13.94705406
16.90144908 10.79025599 17.32617050
17.43159471 8.73240666 16.10942032
14.80242119 5.09391972 16.58544288
15.78892676 7.28624310 16.08581865
16.06046761 6.24428728 11.96432584
14.84169442 4.10880157 12.41960905
3.74932439 3.56183264 2.73283183
2.64665102 3.30202730 15.42576957
4.50497770 5.38468148 1.19182326
3.32855221 4.12329365 11.83908869
3.76081489 3.53728243 14.11355443
4.82870202 7.58868557 15.00383336
4.19507722 8.24221200 12.74012368
5.43653321 7.49198088 7.00045500
3.96553546 8.25193029 8.78576295
2.76156486 4.19227568 9.54971833
4.22512285 3.44347518 7.71774147
9.56631438 5.29476200 9.46407317
7.18475953 5.53145356 8.86130047
7.94800539 4.27820868 4.83983390
2.24663383 8.60575908 11.80602708
2.04674624 8.62165123 10.06014778
3.66373349 8.81369040 10.75620720
1.25242103 5.20931670 10.80237522
0.66462425 6.88623610 10.77745937
1.28618127 6.24039371 12.26572581
14.93079708 3.87161827 2.67492514
12.67566958 3.94811696 3.57940199
14.21156154 4.20648729 7.56947537
16.52005885 4.13912223 6.62133031
17.18474545 0.99674266 0.81550732
17.22971186 1.55355334 3.26020401
0.47364515 5.56688644 2.35495214
0.23038352 5.12024618 17.46076222
1.21618643 6.95262821 16.39734190
3.58996486 8.57738450 3.00514033
3.46075704 7.95614975 16.29027280
1.55467224 12.06635666 16.28137801
2.42324238 10.81819994 0.63254121
5.48613643 9.12926544 15.81825568
4.54519245 10.25493808 13.77923300
3.86533376 16.01016804 16.40743146
2.58084199 14.10898102 15.85146780
5.21370886 13.23418223 12.56481000
6.60880766 15.15576192 13.20387491
8.99773571 1.35549487 0.39928730
7.59706262 1.50825728 16.00476130
7.34912678 14.83633651 15.56849775
0.66320978 11.85095047 13.52091536
1.05688714 13.50179736 13.00061992
0.92187532 13.10623626 14.72524968
4.08015636 11.49494816 12.15588748
2.68324161 12.43347609 11.57713477
2.44295364 10.81651799 12.25396906
12.19813999 10.54648172 1.19974106
11.67426254 12.64981870 17.41940785
11.62280948 14.87240620 3.36479858
13.45497759 13.29966091 4.11372376
1.35328307 16.41084715 15.99328256
0.16531070 14.29841622 15.99171600
0.49198619 14.12722986 2.69316152
1.66102216 16.31119252 2.73343194
1.04184518 4.78706033 7.21123264
15.58824202 7.21947183 10.39728867
1.04252818 7.27890170 7.30675924
15.16799584 10.00503631 5.65410852
15.29580991 8.86833207 7.85295631
1.74674828 10.29324486 8.40688414
1.65123801 11.40295001 6.17434425
3.44698080 11.85518457 1.92075444
1.34551104 10.68222096 2.56407295
0.56679101 13.78214413 5.44641008
2.64992165 14.96062336 4.74877937
5.71506034 12.31262232 6.95184686
4.73206688 14.12902333 5.47754845
5.95341084 12.04046223 1.90732207
15.03877959 11.86084139 4.99636994
15.73643366 12.98975744 3.86548339
16.17298015 13.10302885 5.58863440
17.14029853 9.63843901 3.20490796
16.64284852 11.09278029 2.31171825
15.53469026 10.31465475 3.42233628
11.11311273 7.28976558 2.92483868
8.93017501 8.31220228 2.72013620
8.36125615 8.05318672 6.97377167
10.63899234 7.12550019 7.19793655
16.62849079 7.87372394 5.22423765
14.45227821 7.52929837 6.38830769
12.66017310 6.46257475 2.62607781
14.74644091 6.91401339 1.51734526
6.60260781 12.30526370 10.37792128
6.50286730 7.81886010 12.62963063
6.15122239 10.24392352 9.05323127
9.51961053 5.73679619 12.60516824
8.65281173 7.65743173 11.30618262
5.27643606 5.34202258 10.08137713
6.20591429 3.38175325 11.16410197
6.64569031 4.08913106 16.91767562
8.11149945 4.60473858 15.01142433
6.18379138 1.52465348 12.68692879
4.56675408 1.18835031 14.53713658
5.03707854 15.66394673 1.86497999
4.54651788 17.04692682 17.38956296
6.61541567 2.87939984 1.43861545
10.60003225 3.61742900 12.57114526
10.17189355 2.24919899 13.61691369
9.87568045 3.90487131 14.16836576
7.52606989 1.76466748 11.17050748
8.87572090 1.04612038 12.08138035
9.16687429 2.26448805 10.81661055
9.25258602 15.86297587 8.35283045
7.39278498 16.23218276 6.71626489
9.94648315 1.30940236 4.46433935
11.75742421 1.00294216 6.10839103
15.72713336 1.05686589 7.93163045
13.87265880 17.21124929 7.14492957
11.25904779 1.39024510 10.07732128
13.07376597 2.93688784 10.76296167
13.91111117 0.26507404 16.42124915
11.88190021 2.13969716 3.04873038
11.63643574 1.37919875 16.38060675
9.26302981 6.95576045 0.72865914
8.84473972 4.59093494 1.25045229
12.83548256 3.60797801 17.47509203
13.23483660 5.95472889 17.00273666
13.33041958 7.45238187 12.84003261
13.58276321 7.62513197 15.29240492
9.38816703 8.47850507 15.69109019
9.12159773 8.30932329 13.28134885
9.29727178 12.05991515 10.93228220
9.93936514 10.14752441 12.39239411
11.94995459 8.20443157 9.09264588
13.18786544 8.50254826 1.13796504
13.45740523 9.38440114 17.17865343
13.89514121 7.69438586 17.31397346
9.72083848 8.74338979 0.10028828
10.89327398 10.01762622 17.36111936
10.93824022 9.09573843 1.34024444
10.23270171 10.51737479 2.54059861
11.13720157 10.15095574 4.75521386
9.44594095 13.89396471 6.06074460
8.62508397 14.31929589 3.76771899
7.41095707 9.82066258 17.05696492
8.86760622 10.29634514 1.21591193
10.35564399 13.05069627 16.33497279
8.52620946 13.54317105 15.08437544
14.15355983 3.53271201 14.72388175
16.29804255 17.17512129 3.21462626
17.19201291 2.80573588 16.33981403
15.42665102 12.87056911 16.41758301
2.08358024 0.30315795 0.56174184
11.92259827 4.06193316 6.15764880
17.06954552 7.53414189 2.62865227
10.31030456 14.83345277 1.04583359
15.50360090 3.11630496 9.59601580
7.40174370 9.20078891 4.72895203
7.37244341 11.27016246 14.56341404
7.53638267 0.26740158 4.53235228
15.57311383 0.09758930 2.68680167
10.59701627 11.58851938 6.93993907
0.38235423 4.89499033 15.48693056
16.37634279 0.58135509 16.24532729
1.22575456 0.25449695 11.25764245
13.73477255 15.97089129 3.69368482
13.76624021 13.84561088 15.02499861
17.07137745 12.86178760 0.63457896
16.57943902 8.11204528 13.62047024
2.55011195 0.71238254 2.84624269
2.12496359 0.66859562 15.77668038
4.24697882 5.43782404 16.19569351
6.04111115 4.93011411 6.47514955
12.32824665 4.78976827 8.37335045
10.71867896 3.57600158 4.18528798
17.21986291 3.97401561 4.23455857
16.33539938 7.14594380 0.41589880
1.03869713 7.79388998 4.43283464
4.61850587 9.28975511 0.62489773
6.06426462 16.95213836 15.06610394
10.34303881 16.76793393 2.45186459
7.01787929 12.86356947 16.40249416
13.70034477 10.94775742 3.11721012
17.40875402 2.22170797 8.50060200
14.07566511 4.77822613 10.50743802
17.38968695 8.67492165 9.31247742
4.40281008 13.98468381 2.95390293
7.09546668 9.78215208 7.00079606
7.11536866 9.26394867 2.39256064
12.31399692 6.77568966 5.38829072
7.91274533 13.14986021 13.22157985
7.25574577 8.95834042 14.94555839
6.37092362 7.75849345 9.98741849
5.01466497 1.84676803 16.96145201
6.63701048 15.67204138 4.48597280
8.02615302 2.47778167 3.87418992
11.49814345 17.00138331 8.35612584
16.00559305 16.60218891 0.68084271
14.43709101 1.04808139 4.47741854
10.53945081 2.60702531 0.88618164
11.17271383 7.89775448 11.50891566
9.09894285 13.00690232 8.09320564
12.20826467 9.88481180 6.60415523
8.88629904 12.76256061 1.76178269
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 98385
maximum and minimum number of plane-waves per node : 98385 98385
maximum number of plane-waves: 98385
maximum index in each direction:
IXMAX= 28 IYMAX= 28 IZMAX= 28
IXMIN= -28 IYMIN= -28 IZMIN= -28
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
NGX is ok and might be reduce to 120
NGY is ok and might be reduce to 120
NGZ is ok and might be reduce to 120
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 1058677. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 176651. kBytes
fftplans : 123807. kBytes
grid : 319795. kBytes
one-center: 1480. kBytes
wavefun : 406944. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 57 NGY = 57 NGZ = 57
(NGX =240 NGY =240 NGZ =240)
gives a total of 185193 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1514.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 6358
Maximum index for augmentation-charges 1027 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.101
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.8092791E+04 (-0.6261278E+05)
number of electron 1514.0000000 magnetization
augmentation part 1514.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -60647.98218316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5214.92425757
PAW double counting = 45375.74343891 -45613.99533793
entropy T*S EENTRO = -0.00978542
eigenvalues EBANDS = -5436.65577472
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8092.79088292 eV
energy without entropy = 8092.80066834 energy(sigma->0) = 8092.79414472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.1061952E+05 (-0.1022209E+05)
number of electron 1514.0000000 magnetization
augmentation part 1514.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -60647.98218316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5214.92425757
PAW double counting = 45375.74343891 -45613.99533793
entropy T*S EENTRO = 0.02924932
eigenvalues EBANDS = -16056.21887506
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2526.73318268 eV
energy without entropy = -2526.76243200 energy(sigma->0) = -2526.74293245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.1012699E+04 (-0.1001678E+04)
number of electron 1514.0000000 magnetization
augmentation part 1514.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -60647.98218316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5214.92425757
PAW double counting = 45375.74343891 -45613.99533793
entropy T*S EENTRO = 0.02200464
eigenvalues EBANDS = -17068.91035478
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3539.43190708 eV
energy without entropy = -3539.45391172 energy(sigma->0) = -3539.43924196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.2789940E+02 (-0.2778279E+02)
number of electron 1514.0000000 magnetization
augmentation part 1514.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -60647.98218316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5214.92425757
PAW double counting = 45375.74343891 -45613.99533793
entropy T*S EENTRO = 0.02204667
eigenvalues EBANDS = -17096.80980020
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3567.33131047 eV
energy without entropy = -3567.35335714 energy(sigma->0) = -3567.33865936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) :-0.9411033E+00 (-0.9397077E+00)
number of electron 1514.0000024 magnetization
augmentation part 63.7404721 magnetization
Broyden mixing:
rms(total) = 0.94392E+01 rms(broyden)= 0.94308E+01
rms(prec ) = 0.10398E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -60647.98218316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5214.92425757
PAW double counting = 45375.74343891 -45613.99533793
entropy T*S EENTRO = 0.02204830
eigenvalues EBANDS = -17097.75090517
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3568.27241381 eV
energy without entropy = -3568.29446211 energy(sigma->0) = -3568.27976324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.2200439E+03 (-0.3835420E+02)
number of electron 1514.0000023 magnetization
augmentation part 58.5737088 magnetization
Broyden mixing:
rms(total) = 0.51814E+01 rms(broyden)= 0.51794E+01
rms(prec ) = 0.55742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
1.4830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -62730.38788834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5338.97648575
PAW double counting = 74676.78396172 -74945.25158584
entropy T*S EENTRO = 0.02327978
eigenvalues EBANDS = -14889.13902251
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3348.22850178 eV
energy without entropy = -3348.25178155 energy(sigma->0) = -3348.23626170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.4258772E+02 (-0.2009541E+02)
number of electron 1514.0000023 magnetization
augmentation part 58.2185155 magnetization
Broyden mixing:
rms(total) = 0.24520E+01 rms(broyden)= 0.24507E+01
rms(prec ) = 0.26169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
0.9148 1.9756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64096.49127245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5419.58077421
PAW double counting = 108277.34673854 -108556.28250903
entropy T*S EENTRO = 0.02107723
eigenvalues EBANDS = -13550.58185841
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3305.64078224 eV
energy without entropy = -3305.66185947 energy(sigma->0) = -3305.64780798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.6637585E+01 (-0.2408744E+01)
number of electron 1514.0000023 magnetization
augmentation part 57.7019605 magnetization
Broyden mixing:
rms(total) = 0.11485E+01 rms(broyden)= 0.11481E+01
rms(prec ) = 0.12351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
2.3210 0.9458 1.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64604.40415107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5452.23992197
PAW double counting = 127332.87867988 -127614.88734374
entropy T*S EENTRO = 0.03014529
eigenvalues EBANDS = -13065.62671709
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3299.00319710 eV
energy without entropy = -3299.03334239 energy(sigma->0) = -3299.01324553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.1932312E+01 (-0.3813533E+01)
number of electron 1514.0000021 magnetization
augmentation part 57.1371837 magnetization
Broyden mixing:
rms(total) = 0.11175E+01 rms(broyden)= 0.11155E+01
rms(prec ) = 0.14158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
2.3203 1.3339 0.6939 0.6939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64799.34452439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5465.21781518
PAW double counting = 138217.56941599 -138498.60889716
entropy T*S EENTRO = -0.02291345
eigenvalues EBANDS = -12886.51267271
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3300.93550887 eV
energy without entropy = -3300.91259542 energy(sigma->0) = -3300.92787106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.2471754E+01 (-0.9320943E+00)
number of electron 1514.0000023 magnetization
augmentation part 57.3097708 magnetization
Broyden mixing:
rms(total) = 0.31096E+00 rms(broyden)= 0.30800E+00
rms(prec ) = 0.36039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.3341 1.6068 0.7632 0.7632 0.5568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64791.47684596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5464.55949752
PAW double counting = 138613.84815680 -138894.40657131
entropy T*S EENTRO = -0.01462262
eigenvalues EBANDS = -12891.73963726
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.46375516 eV
energy without entropy = -3298.44913254 energy(sigma->0) = -3298.45888095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.5230468E-02 (-0.1063147E+00)
number of electron 1514.0000023 magnetization
augmentation part 57.4184324 magnetization
Broyden mixing:
rms(total) = 0.14265E+00 rms(broyden)= 0.14234E+00
rms(prec ) = 0.19089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
2.2908 1.7460 1.0433 0.8854 0.6338 0.6338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64803.86829184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5464.39590149
PAW double counting = 139769.75239609 -140049.34874664
entropy T*S EENTRO = -0.01754145
eigenvalues EBANDS = -12880.14897093
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.46898562 eV
energy without entropy = -3298.45144417 energy(sigma->0) = -3298.46313847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.1707702E-03 (-0.2566430E-01)
number of electron 1514.0000023 magnetization
augmentation part 57.4237250 magnetization
Broyden mixing:
rms(total) = 0.80213E-01 rms(broyden)= 0.79877E-01
rms(prec ) = 0.11107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
2.2665 1.8265 1.0868 1.0868 0.6550 0.6550 0.6551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64832.06215975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5464.96737654
PAW double counting = 139976.29920526 -140255.62782489
entropy T*S EENTRO = -0.03981685
eigenvalues EBANDS = -12852.77220438
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.46915639 eV
energy without entropy = -3298.42933955 energy(sigma->0) = -3298.45588411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.1492257E-01 (-0.1696767E-01)
number of electron 1514.0000023 magnetization
augmentation part 57.4179609 magnetization
Broyden mixing:
rms(total) = 0.11554E+00 rms(broyden)= 0.11523E+00
rms(prec ) = 0.16822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1177
2.1644 2.0719 1.0468 1.0468 0.7833 0.7833 0.5226 0.5226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64852.62798976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5465.45007849
PAW double counting = 139979.89226521 -140259.16215762
entropy T*S EENTRO = -0.00314399
eigenvalues EBANDS = -12832.79939895
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.48407896 eV
energy without entropy = -3298.48093497 energy(sigma->0) = -3298.48303096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.4044043E-02 (-0.3003174E-01)
number of electron 1514.0000023 magnetization
augmentation part 57.4073904 magnetization
Broyden mixing:
rms(total) = 0.10698E+00 rms(broyden)= 0.10625E+00
rms(prec ) = 0.14432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
2.3437 2.3437 1.3449 1.3449 0.8347 0.8347 0.6518 0.6518 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64864.38803546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5465.68505701
PAW double counting = 139988.13635266 -140267.33825985
entropy T*S EENTRO = -0.04757074
eigenvalues EBANDS = -12821.29384620
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.48003492 eV
energy without entropy = -3298.43246418 energy(sigma->0) = -3298.46417801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.3845831E-02 (-0.1142768E-01)
number of electron 1514.0000023 magnetization
augmentation part 57.4071547 magnetization
Broyden mixing:
rms(total) = 0.28850E-01 rms(broyden)= 0.28315E-01
rms(prec ) = 0.45449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
2.6232 2.6232 1.5211 1.0998 1.0998 0.9892 0.7292 0.7292 0.6286 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64891.63140202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.25196564
PAW double counting = 139930.38803516 -140209.52452439
entropy T*S EENTRO = -0.03071207
eigenvalues EBANDS = -12794.69581907
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.47618909 eV
energy without entropy = -3298.44547701 energy(sigma->0) = -3298.46595173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.3950173E-02 (-0.1669140E-02)
number of electron 1514.0000023 magnetization
augmentation part 57.4030741 magnetization
Broyden mixing:
rms(total) = 0.21756E-01 rms(broyden)= 0.21744E-01
rms(prec ) = 0.29846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
2.9450 2.6210 1.4249 1.4249 1.2007 1.2007 0.7892 0.7892 0.6434 0.6434
0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64908.91912394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.58313087
PAW double counting = 139891.48838156 -140170.60986410
entropy T*S EENTRO = -0.03355359
eigenvalues EBANDS = -12777.75537773
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.48013926 eV
energy without entropy = -3298.44658568 energy(sigma->0) = -3298.46895473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3115822E-02 (-0.5214523E-03)
number of electron 1514.0000023 magnetization
augmentation part 57.4059313 magnetization
Broyden mixing:
rms(total) = 0.12940E-01 rms(broyden)= 0.12930E-01
rms(prec ) = 0.17634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
3.5525 2.4612 1.8945 1.3913 1.3913 1.0326 1.0326 0.7871 0.7871 0.6577
0.6577 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64914.88808278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.59009200
PAW double counting = 139829.35809268 -140108.48326751
entropy T*S EENTRO = -0.03513944
eigenvalues EBANDS = -12771.79121770
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.48325508 eV
energy without entropy = -3298.44811565 energy(sigma->0) = -3298.47154194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.1599916E-02 (-0.6529442E-03)
number of electron 1514.0000023 magnetization
augmentation part 57.4014588 magnetization
Broyden mixing:
rms(total) = 0.19973E-01 rms(broyden)= 0.19872E-01
rms(prec ) = 0.27484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
4.2160 2.4193 2.1088 1.5008 1.1866 1.1866 0.9393 0.9393 0.8627 0.7237
0.7237 0.6685 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64919.75503688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.67311079
PAW double counting = 139827.04040565 -140106.17594729
entropy T*S EENTRO = -0.04066046
eigenvalues EBANDS = -12766.99299448
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.48485500 eV
energy without entropy = -3298.44419454 energy(sigma->0) = -3298.47130151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2956522E-03 (-0.3271483E-03)
number of electron 1514.0000023 magnetization
augmentation part 57.4012132 magnetization
Broyden mixing:
rms(total) = 0.39287E-02 rms(broyden)= 0.37908E-02
rms(prec ) = 0.52848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
4.8208 2.4214 2.4214 1.4219 1.4219 1.1081 1.1081 1.0533 1.0533 0.7833
0.7833 0.6549 0.6549 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64921.59835211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.67179589
PAW double counting = 139819.56685281 -140098.70428536
entropy T*S EENTRO = -0.03717751
eigenvalues EBANDS = -12765.15025203
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.48515065 eV
energy without entropy = -3298.44797314 energy(sigma->0) = -3298.47275815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.3825876E-03 (-0.2771843E-04)
number of electron 1514.0000023 magnetization
augmentation part 57.4014549 magnetization
Broyden mixing:
rms(total) = 0.27096E-02 rms(broyden)= 0.26958E-02
rms(prec ) = 0.37140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
5.0844 2.7232 2.4782 1.5863 1.5863 1.1493 1.1493 1.0373 1.0373 0.9641
0.7921 0.7921 0.6630 0.6630 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64922.41651819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.64946238
PAW double counting = 139820.42651813 -140099.56494152
entropy T*S EENTRO = -0.03743736
eigenvalues EBANDS = -12764.30888435
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.48553324 eV
energy without entropy = -3298.44809587 energy(sigma->0) = -3298.47305412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.8738429E-04 (-0.9098834E-05)
number of electron 1514.0000023 magnetization
augmentation part 57.4023192 magnetization
Broyden mixing:
rms(total) = 0.37275E-02 rms(broyden)= 0.37223E-02
rms(prec ) = 0.50660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
5.5223 3.0936 2.3990 1.9647 1.4063 1.1411 1.1411 1.1592 1.1592 0.9087
0.9087 0.7982 0.7982 0.6606 0.6606 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64922.56004347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.63354600
PAW double counting = 139824.92952467 -140104.06779037
entropy T*S EENTRO = -0.03732109
eigenvalues EBANDS = -12764.14980402
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.48562062 eV
energy without entropy = -3298.44829953 energy(sigma->0) = -3298.47318026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2157515E-04 (-0.7124559E-05)
number of electron 1514.0000023 magnetization
augmentation part 57.4020778 magnetization
Broyden mixing:
rms(total) = 0.11810E-02 rms(broyden)= 0.11735E-02
rms(prec ) = 0.16177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
5.7096 3.2408 2.3881 2.2025 1.4006 1.4006 1.1259 1.1259 1.2086 1.2086
0.9196 0.9196 0.6597 0.6597 0.7808 0.7808 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64922.65671914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.62765329
PAW double counting = 139826.79128253 -140105.92935276
entropy T*S EENTRO = -0.03793905
eigenvalues EBANDS = -12764.04683473
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.48564220 eV
energy without entropy = -3298.44770315 energy(sigma->0) = -3298.47299585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1701292E-04 (-0.1515128E-05)
number of electron 1514.0000023 magnetization
augmentation part 57.4019520 magnetization
Broyden mixing:
rms(total) = 0.60516E-03 rms(broyden)= 0.60198E-03
rms(prec ) = 0.82354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
6.0050 3.5975 2.4224 2.4224 1.5066 1.5066 1.1206 1.1206 1.2497 1.2497
0.9315 0.9315 0.8854 0.7876 0.7876 0.6604 0.6604 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64922.73528195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.62913765
PAW double counting = 139828.32968077 -140107.46695756
entropy T*S EENTRO = -0.03810019
eigenvalues EBANDS = -12763.97040560
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.48565921 eV
energy without entropy = -3298.44755902 energy(sigma->0) = -3298.47295915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.8391478E-05 (-0.2297290E-05)
number of electron 1514.0000023 magnetization
augmentation part 57.4019520 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1940.80493652
Ewald energy TEWEN = 5851.01575677
-Hartree energ DENC = -64922.79020880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5466.63069686
PAW double counting = 139828.50946423 -140107.64657201
entropy T*S EENTRO = -0.03844861
eigenvalues EBANDS = -12763.91686693
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3298.48566760 eV
energy without entropy = -3298.44721899 energy(sigma->0) = -3298.47285140
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7089 0.7215
(the norm of the test charge is 1.0000)
1 -54.9545 2 -54.7259 3 -54.6605 4 -54.8368 5 -56.1164
6 -54.6843 7 -57.0414 8 -57.1103 9 -55.6126 10 -54.1334
11 -54.1624 12 -54.0576 13 -53.9906 14 -54.1308 15 -54.4093
16 -54.3771 17 -54.1637 18 -54.2678 19 -54.2433 20 -54.5046
21 -55.8437 22 -55.9413 23 -53.9802 24 -54.4791 25 -54.8155
26 -54.4330 27 -54.3394 28 -53.5802 29 -53.4831 30 -56.3393
31 -56.4439 32 -55.2826 33 -54.0264 34 -54.1283 35 -54.1622
36 -54.1504 37 -55.3856 38 -55.4204 39 -53.7561 40 -53.9723
41 -53.8968 42 -53.9287 43 -53.8711 44 -54.8680 45 -54.7558
46 -54.8025 47 -54.6145 48 -56.3128 49 -54.6965 50 -57.1922
51 -57.1497 52 -55.9607 53 -54.4256 54 -54.3714 55 -54.3706
56 -54.3128 57 -54.5273 58 -54.7814 59 -54.6311 60 -54.3903
61 -54.4203 62 -54.5138 63 -54.4939 64 -55.8173 65 -55.8564
66 -54.1481 67 -54.3716 68 -54.2113 69 -54.4908 70 -54.3800
71 -53.7490 72 -53.6799 73 -56.7008 74 -56.6650 75 -54.8472
76 -53.7058 77 -53.7664 78 -53.7583 79 -53.6578 80 -55.2177
81 -55.4308 82 -54.1739 83 -54.2313 84 -54.1370 85 -54.1010
86 -55.4308 87 -55.1604 88 -54.8808 89 -54.7818 90 -54.9842
91 -56.2503 92 -54.6430 93 -57.1409 94 -57.2753 95 -55.7153
96 -54.4168 97 -54.3137 98 -54.2944 99 -54.3721 100 -54.5565
101 -54.6934 102 -54.4972 103 -54.1426 104 -54.3164 105 -54.2951
106 -54.3077 107 -55.7244 108 -56.1170 109 -54.4550 110 -54.6405
111 -54.5517 112 -54.9364 113 -54.7435 114 -53.6655 115 -53.8381
116 -56.0351 117 -57.1953 118 -55.5986 119 -55.0686 120 -53.8415
121 -54.3267 122 -54.4971 123 -55.1139 124 -55.5178 125 -54.2187
126 -54.1024 127 -54.0596 128 -54.1831 129 -55.4163 130 -54.9428
131 -54.9284 132 -54.8712 133 -54.7242 134 -56.1610 135 -54.6869
136 -57.1861 137 -56.9641 138 -55.5145 139 -54.0957 140 -53.9645
141 -54.1903 142 -54.0515 143 -54.1468 144 -54.1487 145 -54.3623
146 -54.2840 147 -54.2840 148 -54.3480 149 -54.4184 150 -55.6597
151 -56.0070 152 -54.5940 153 -54.7481 154 -54.7329 155 -54.9602
156 -54.8133 157 -53.1625 158 -52.9388 159 -57.1793 160 -57.1376
161 -55.2206 162 -54.0569 163 -54.0128 164 -54.0285 165 -53.9734
166 -55.4744 167 -55.3379 168 -53.8315 169 -53.8396 170 -53.9084
171 -53.7848 172 -55.0685 173 -55.2792 174 -55.2885 175 -55.3053
176 -55.0342 177 -56.5906 178 -55.0047 179 -57.7646 180 -57.5382
181 -55.8355 182 -54.4753 183 -54.3284 184 -54.2891 185 -54.2951
186 -54.5298 187 -54.6964 188 -54.5535 189 -54.3864 190 -54.4585
191 -54.3370 192 -54.3399 193 -55.8754 194 -56.1740 195 -54.4843
196 -54.5788 197 -54.7589 198 -54.8486 199 -54.7437 200 -53.7853
201 -53.8619 202 -56.9206 203 -56.9564 204 -54.9741 205 -54.0532
206 -53.9018 207 -53.9173 208 -53.9018 209 -55.4000 210 -55.3095
211 -53.9005 212 -53.9453 213 -54.0579 214 -54.0276 215 -55.2123
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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 1940.80494 1940.80494 1940.80494
Ewald 3986.02705 9491.22443 -7627.21934 384.70238 395.34831 1533.37988
Hartree 26159.80385 29574.31920 9188.60773 64.33937 -393.82539 881.80964
E(xc) -5932.20147 -5922.18364 -5898.17642 1.98447 5.11313 2.66021
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Kinetic 24854.66407 24718.01912 24192.49150 -53.34722 -96.11302 -57.60160
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 13.6933552 48.5279571 9.9710299 -2.5431837 -4.5295743 3.4815441
in kB 4.0501775 14.3534466 2.9491999 -0.7522149 -1.3397433 1.0297602
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5416.84
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-----------------------------------------------------------------------------------------------
0.446E+02 -.353E+02 0.868E+02 0.432E-11 -.384E-12 0.378E-11 -.446E+02 0.354E+02 -.869E+02 0.135E-01 -.115E+00 0.520E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
17.38056 1.65105 14.31686 0.081203 0.042022 -0.014424
0.13021 2.98142 14.08827 0.049488 0.078732 0.063384
0.65869 3.43177 12.89935 0.030534 -0.013508 -0.084908
0.09860 0.67083 13.38206 0.079322 -0.033848 -0.128942
0.73399 1.11672 12.20859 -0.044574 0.007296 -0.012364
0.96116 2.46967 11.94517 0.072888 0.067562 -0.014706
0.04471 3.73046 15.33846 -0.011940 -0.145713 -0.078350
16.91661 1.54810 15.71159 -0.471739 -0.701306 0.460098
0.33963 16.92529 10.68452 0.053869 -0.030635 0.065167
0.88389 15.98623 9.81079 -0.039812 -0.034449 0.044816
0.04654 15.01639 9.26374 0.006051 0.015156 0.026368
16.53341 16.97427 10.93025 0.016582 -0.047465 0.023663
15.71979 16.00027 10.37611 -0.041170 0.030241 -0.041645
16.23239 14.99200 9.55794 -0.036251 -0.044004 -0.028168
15.25678 14.03404 8.88319 0.040595 0.003133 -0.007642
14.86853 14.65353 7.53434 -0.062762 0.059538 -0.004059
13.55428 14.61211 7.07130 -0.128866 0.026292 -0.033880
13.21847 15.07362 5.80542 -0.087298 -0.130012 -0.058045
15.81383 15.26395 6.70071 0.084938 -0.031338 -0.030170
15.50477 15.69136 5.41052 -0.067518 -0.100408 -0.066763
14.20170 15.53345 4.93154 -0.027061 -0.035829 0.020836
13.92920 15.43368 2.44913 -0.544383 -0.059194 0.065465
13.15512 15.94457 1.44304 -0.178204 -0.207199 0.359676
13.15906 15.37518 0.13936 -0.485210 -0.369351 0.176593
14.46524 14.09225 2.30022 0.051502 -0.130548 0.071132
14.76050 13.72837 0.89058 -0.075603 0.159626 0.261896
13.89881 14.26139 17.43450 0.138719 -0.114455 -0.308257
14.01011 13.78726 9.76177 0.063879 -0.016074 -0.065373
15.91396 12.67983 8.57447 0.017886 -0.018028 0.059024
15.76575 13.07360 0.24244 -0.021287 -0.203641 -0.195066
14.28285 13.68374 16.13656 -0.072380 0.010157 -0.140202
15.75635 11.68249 15.70467 0.013549 0.011349 0.060999
15.24273 11.45266 14.41233 -0.067932 -0.094970 -0.063762
15.48682 10.23840 13.76718 0.060215 0.077602 -0.032655
16.53467 10.67247 16.30808 -0.133504 0.110334 -0.043215
16.81889 9.49012 15.62640 0.069602 0.069763 0.045888
16.29612 9.26517 14.35677 -0.130964 0.097099 -0.037965
15.95133 6.91962 13.97681 -0.042318 -0.007290 0.005027
15.57973 6.60177 15.27687 0.019238 -0.035956 0.005398
14.98323 5.37115 15.54835 0.017603 -0.080712 0.012602
15.72143 5.99634 12.95972 0.015402 -0.061031 -0.027128
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1.55467 12.06636 16.28138 0.021178 0.048865 -0.041393
2.42324 10.81820 0.63254 0.000557 0.068842 -0.071867
5.48614 9.12927 15.81826 0.044445 0.121527 -0.022302
4.54519 10.25494 13.77923 0.050557 0.140509 -0.019001
3.86533 16.01017 16.40743 0.095241 0.029343 -0.131752
2.58084 14.10898 15.85147 -0.001602 0.064407 -0.129789
5.21371 13.23418 12.56481 -0.156639 0.046298 -0.179416
6.60881 15.15576 13.20387 -0.070066 -0.035212 -0.196749
8.99774 1.35549 0.39929 0.091345 -0.146241 -0.083717
7.59706 1.50826 16.00476 -0.082946 -0.403692 0.008166
7.34913 14.83634 15.56850 0.061841 -0.028795 0.288738
0.66321 11.85095 13.52092 0.062450 0.018972 0.006457
1.05689 13.50180 13.00062 0.062641 0.062476 -0.017144
0.92188 13.10624 14.72525 0.075164 0.061699 -0.077471
4.08016 11.49495 12.15589 -0.050302 0.048169 0.037972
2.68324 12.43348 11.57713 0.098550 0.024811 0.041449
2.44295 10.81652 12.25397 0.029787 0.072434 0.032205
12.19814 10.54648 1.19974 -0.055825 0.045516 -0.168334
11.67426 12.64982 17.41941 -0.207895 0.080803 -0.050513
11.62281 14.87241 3.36480 0.052571 0.266182 0.193738
13.45498 13.29966 4.11372 -0.334106 -0.095045 -0.106955
1.35328 16.41085 15.99328 0.002206 0.156473 -0.027314
0.16531 14.29842 15.99172 -0.053271 0.011963 -0.004191
0.49199 14.12723 2.69316 -0.199186 0.029061 0.004760
1.66102 16.31119 2.73343 -0.078322 -0.058046 -0.056308
1.04185 4.78706 7.21123 0.119889 -0.038024 0.002967
15.58824 7.21947 10.39729 -0.182686 0.110094 -0.154385
1.04253 7.27890 7.30676 0.016027 -0.021708 0.149869
15.16800 10.00504 5.65411 0.079630 0.037804 -0.009674
15.29581 8.86833 7.85296 -0.010531 0.030724 -0.007141
1.74675 10.29324 8.40688 0.078267 -0.099229 0.034656
1.65124 11.40295 6.17434 0.076089 -0.058935 -0.002289
3.44698 11.85518 1.92075 -0.009935 -0.002713 0.029400
1.34551 10.68222 2.56407 -0.032326 0.070183 0.052052
0.56679 13.78214 5.44641 -0.003539 0.055197 0.016639
2.64992 14.96062 4.74878 0.024411 0.005855 0.031472
5.71506 12.31262 6.95185 0.050752 0.063140 0.044126
4.73207 14.12902 5.47755 0.010391 0.054021 0.054501
5.95341 12.04046 1.90732 -0.094889 -0.023000 0.043050
15.03878 11.86084 4.99637 0.003577 0.129942 -0.004774
15.73643 12.98976 3.86548 0.061556 0.140531 0.106371
16.17298 13.10303 5.58863 0.039579 -0.014456 -0.001690
17.14030 9.63844 3.20491 0.220626 0.164065 -0.010091
16.64285 11.09278 2.31172 0.040654 0.047982 0.131308
15.53469 10.31465 3.42234 -0.052141 -0.075473 0.001059
11.11311 7.28977 2.92484 -0.011685 0.001612 0.050749
8.93018 8.31220 2.72014 -0.032558 -0.101117 -0.029698
8.36126 8.05319 6.97377 -0.034812 0.051781 0.079719
10.63899 7.12550 7.19794 -0.012694 0.033312 -0.026113
16.62849 7.87372 5.22424 0.078860 -0.114705 0.123813
14.45228 7.52930 6.38831 -0.019894 -0.023517 0.022338
12.66017 6.46257 2.62608 -0.022473 0.038682 0.084404
14.74644 6.91401 1.51735 -0.042557 -0.120863 -0.050352
6.60261 12.30526 10.37792 0.001169 -0.024225 0.109861
6.50287 7.81886 12.62963 -0.009477 0.119997 -0.004959
6.15122 10.24392 9.05323 0.182552 -0.008196 0.146580
9.51961 5.73680 12.60517 0.116802 -0.038797 -0.132982
8.65281 7.65743 11.30618 0.124921 0.023104 -0.016800
5.27644 5.34202 10.08138 -0.036085 0.047646 0.102955
6.20591 3.38175 11.16410 0.014084 0.032260 0.072330
6.64569 4.08913 16.91768 0.098888 -0.042774 0.169499
8.11150 4.60474 15.01142 0.029115 -0.213905 0.020073
6.18379 1.52465 12.68693 -0.058253 0.036059 0.054898
4.56675 1.18835 14.53714 0.073542 -0.015703 0.066828
5.03708 15.66395 1.86498 0.060631 0.063815 -0.004554
4.54652 17.04693 17.38956 -0.021126 0.014236 -0.004943
6.61542 2.87940 1.43862 0.037218 0.149947 -0.055355
10.60003 3.61743 12.57115 -0.098344 -0.023642 -0.063206
10.17189 2.24920 13.61691 -0.011445 0.041027 0.046909
9.87568 3.90487 14.16837 0.050933 0.054700 -0.045691
7.52607 1.76467 11.17051 0.006432 -0.011862 0.037472
8.87572 1.04612 12.08138 -0.062398 0.064110 0.084644
9.16687 2.26449 10.81661 0.039072 0.008432 0.076027
9.25259 15.86298 8.35283 -0.084655 0.074586 -0.062974
7.39278 16.23218 6.71626 -0.066035 -0.006819 -0.019850
9.94648 1.30940 4.46434 0.018275 -0.010151 -0.002604
11.75742 1.00294 6.10839 -0.022833 -0.032464 0.080013
15.72713 1.05687 7.93163 0.029490 0.024588 -0.167984
13.87266 17.21125 7.14493 -0.005536 -0.153021 0.043651
11.25905 1.39025 10.07732 0.080478 -0.083350 0.097201
13.07377 2.93689 10.76296 0.045393 0.008742 0.061970
13.91111 0.26507 16.42125 0.061937 0.039231 -0.056541
11.88190 2.13970 3.04873 0.107077 0.112497 0.013567
11.63644 1.37920 16.38061 0.055880 0.088051 0.087689
9.26303 6.95576 0.72866 0.039359 -0.049070 -0.027263
8.84474 4.59093 1.25045 0.021513 -0.059840 -0.005712
12.83548 3.60798 17.47509 0.005009 0.029115 0.014349
13.23484 5.95473 17.00274 0.003555 -0.052626 -0.017507
13.33042 7.45238 12.84003 -0.025740 0.099424 -0.032388
13.58276 7.62513 15.29240 0.098876 0.025500 -0.048836
9.38817 8.47851 15.69109 0.041762 -0.079440 -0.045917
9.12160 8.30932 13.28135 0.124736 0.016317 -0.023540
9.29727 12.05992 10.93228 0.033050 0.064775 -0.036933
9.93937 10.14752 12.39239 0.025181 0.018290 -0.015002
11.94995 8.20443 9.09265 0.081191 -0.072377 -0.005676
13.18787 8.50255 1.13797 -0.003426 0.100596 -0.013760
13.45741 9.38440 17.17865 -0.140554 0.050582 -0.032821
13.89514 7.69439 17.31397 -0.038291 0.022486 -0.054058
9.72084 8.74339 0.10029 -0.035355 -0.037020 -0.028077
10.89327 10.01763 17.36112 -0.011285 -0.036554 0.047028
10.93824 9.09574 1.34024 -0.069642 -0.054966 -0.075594
10.23270 10.51737 2.54060 -0.025151 0.041760 0.134092
11.13720 10.15096 4.75521 -0.116486 -0.054580 0.063652
9.44594 13.89396 6.06074 -0.082103 0.085415 0.088859
8.62508 14.31930 3.76772 -0.062728 -0.086864 0.082538
7.41096 9.82066 17.05696 0.004504 0.148101 -0.013238
8.86761 10.29635 1.21591 0.048225 -0.117899 0.088419
10.35564 13.05070 16.33497 0.101910 -0.092178 0.204852
8.52621 13.54317 15.08438 0.199279 -0.171332 0.179075
14.15356 3.53271 14.72388 0.092119 0.089589 0.072788
16.29804 17.17512 3.21463 -0.202238 0.065385 -0.140524
17.19201 2.80574 16.33981 0.027029 0.095028 0.127261
15.42665 12.87057 16.41758 -0.081536 0.089167 0.088177
2.08358 0.30316 0.56174 0.019992 0.138165 -0.248232
11.92260 4.06193 6.15765 -0.001473 -0.058493 -0.056447
17.06955 7.53414 2.62865 0.068489 -0.062372 0.022815
10.31030 14.83345 1.04583 -0.370256 -0.009372 -0.247825
15.50360 3.11630 9.59602 -0.010230 0.049527 -0.083915
7.40174 9.20079 4.72895 0.106941 -0.092141 -0.001048
7.37244 11.27016 14.56341 0.129668 -0.061137 0.067457
7.53638 0.26740 4.53235 0.086151 -0.028913 -0.006946
15.57311 0.09759 2.68680 -0.175830 0.137999 -0.044952
10.59702 11.58852 6.93994 -0.050168 0.050775 0.007243
0.38235 4.89499 15.48693 0.147278 0.281202 0.034877
16.37634 0.58136 16.24533 0.386922 0.800107 -0.466682
1.22575 0.25450 11.25764 -0.009531 0.006897 -0.054987
13.73477 15.97089 3.69368 -0.185030 0.283842 -0.121467
13.76624 13.84561 15.02500 -0.062463 -0.072981 0.161046
17.07138 12.86179 0.63458 -0.186351 0.011981 0.049539
16.57944 8.11205 13.62047 -0.118964 -0.180265 -0.020417
2.55011 0.71238 2.84624 0.012799 0.143721 -0.135735
2.12496 0.66860 15.77668 0.061608 0.119911 0.228530
4.24698 5.43782 16.19569 0.023890 -0.032857 -0.115889
6.04111 4.93011 6.47515 0.105757 0.013770 -0.022652
12.32825 4.78977 8.37335 -0.284676 -0.022977 -0.238884
10.71868 3.57600 4.18529 0.021774 0.219089 0.418732
17.21986 3.97402 4.23456 0.073375 0.000378 0.120454
16.33540 7.14594 0.41590 0.689974 0.322328 0.651945
1.03870 7.79389 4.43283 -0.178839 -0.048923 -0.880924
4.61851 9.28976 0.62490 -0.102751 0.061774 0.034520
6.06426 16.95214 15.06610 0.325005 -0.097548 0.200887
10.34304 16.76793 2.45186 -0.064228 0.190401 0.124822
7.01788 12.86357 16.40249 -0.544682 -0.092042 -0.132517
13.70034 10.94776 3.11721 0.121470 -0.287054 0.182481
17.40875 2.22171 8.50060 0.151894 -0.081572 -0.018222
14.07567 4.77823 10.50744 0.234291 -0.107689 -0.013291
17.38969 8.67492 9.31248 -0.025085 0.037804 0.062008
4.40281 13.98468 2.95390 -0.027794 0.017722 0.070644
7.09547 9.78215 7.00080 -0.032444 -0.109720 0.086710
7.11537 9.26395 2.39256 -0.020077 0.103649 0.128349
12.31400 6.77569 5.38829 0.092809 -0.031642 0.143595
7.91275 13.14986 13.22158 0.011492 0.144983 -0.133655
7.25575 8.95834 14.94556 0.111868 -0.346640 0.209475
6.37092 7.75849 9.98742 0.248044 0.145828 0.226985
5.01466 1.84677 16.96145 -0.127389 0.033692 -0.114940
6.63701 15.67204 4.48597 0.039253 -0.059991 -0.030861
8.02615 2.47778 3.87419 0.109305 0.176692 0.082550
11.49814 17.00138 8.35613 -0.035349 0.011315 -0.060929
16.00559 16.60219 0.68084 0.098524 -0.145101 -0.197287
14.43709 1.04808 4.47742 -0.026896 0.149518 0.303110
10.53945 2.60703 0.88618 0.004574 0.080075 0.021316
11.17271 7.89775 11.50892 0.003987 0.058627 -0.026183
9.09894 13.00690 8.09321 0.071935 -0.057230 0.093768
12.20826 9.88481 6.60416 0.190045 -0.073035 -0.179031
8.88630 12.76256 1.76178 -0.042044 0.070254 -0.144309
-----------------------------------------------------------------------------------
total drift: -0.004467 0.001567 0.007885
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -3298.4856676025 eV
energy without entropy= -3298.4472189886 energy(sigma->0) = -3298.47285140
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 9.1 %
volume of typ 2: 0.4 %
volume of typ 3: 0.4 %
volume of typ 4: 1.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.700 1.525 0.039 2.265
2 0.703 1.545 0.040 2.288
3 0.701 1.507 0.034 2.242
4 0.695 1.499 0.032 2.225
5 0.689 1.451 0.056 2.196
6 0.698 1.505 0.032 2.235
7 0.699 1.450 0.092 2.240
8 0.697 1.432 0.088 2.217
9 0.691 1.459 0.056 2.205
10 0.693 1.507 0.032 2.232
11 0.694 1.488 0.033 2.215
12 0.695 1.518 0.033 2.246
13 0.698 1.499 0.034 2.232
14 0.691 1.482 0.036 2.209
15 0.658 1.451 0.038 2.146
16 0.695 1.476 0.037 2.208
17 0.698 1.502 0.034 2.234
18 0.700 1.508 0.033 2.240
19 0.696 1.496 0.033 2.226
20 0.695 1.500 0.033 2.228
21 0.684 1.452 0.054 2.190
22 0.693 1.447 0.059 2.198
23 0.697 1.532 0.033 2.262
24 0.698 1.491 0.035 2.224
25 0.675 1.476 0.034 2.185
26 0.687 1.518 0.038 2.243
27 0.697 1.519 0.038 2.254
28 0.674 1.501 0.025 2.201
29 0.677 1.503 0.026 2.207
30 0.674 1.428 0.063 2.165
31 0.692 1.432 0.086 2.210
32 0.682 1.463 0.045 2.190
33 0.693 1.494 0.031 2.218
34 0.696 1.495 0.032 2.223
35 0.692 1.496 0.032 2.220
36 0.697 1.504 0.033 2.234
37 0.685 1.458 0.054 2.197
38 0.690 1.452 0.055 2.196
39 0.699 1.522 0.032 2.253
40 0.697 1.496 0.034 2.226
41 0.697 1.515 0.032 2.244
42 0.698 1.493 0.034 2.225
43 0.694 1.500 0.033 2.227
44 0.706 1.537 0.041 2.284
45 0.696 1.533 0.039 2.268
46 0.695 1.485 0.033 2.213
47 0.697 1.531 0.033 2.262
48 0.686 1.440 0.056 2.181
49 0.691 1.486 0.030 2.207
50 0.696 1.422 0.088 2.206
51 0.698 1.448 0.090 2.236
52 0.683 1.445 0.053 2.181
53 0.695 1.502 0.032 2.229
54 0.695 1.489 0.033 2.217
55 0.698 1.511 0.033 2.242
56 0.698 1.501 0.034 2.233
57 0.692 1.465 0.036 2.193
58 0.655 1.432 0.036 2.123
59 0.688 1.461 0.035 2.184
60 0.697 1.486 0.033 2.216
61 0.697 1.498 0.032 2.227
62 0.694 1.485 0.032 2.211
63 0.695 1.495 0.032 2.222
64 0.685 1.449 0.054 2.188
65 0.688 1.438 0.054 2.179
66 0.698 1.514 0.032 2.244
67 0.696 1.492 0.034 2.222
68 0.699 1.507 0.032 2.238
69 0.699 1.519 0.039 2.257
70 0.698 1.531 0.039 2.268
71 0.677 1.513 0.026 2.217
72 0.681 1.515 0.027 2.223
73 0.696 1.434 0.088 2.218
74 0.696 1.435 0.089 2.220
75 0.680 1.481 0.045 2.205
76 0.697 1.505 0.033 2.234
77 0.694 1.513 0.033 2.240
78 0.696 1.505 0.033 2.234
79 0.698 1.522 0.033 2.253
80 0.691 1.458 0.055 2.204
81 0.692 1.479 0.058 2.229
82 0.700 1.514 0.034 2.247
83 0.695 1.510 0.033 2.238
84 0.702 1.524 0.034 2.260
85 0.699 1.512 0.033 2.244
86 0.682 1.476 0.046 2.204
87 0.700 1.521 0.039 2.260
88 0.703 1.550 0.041 2.294
89 0.701 1.509 0.035 2.245
90 0.695 1.503 0.032 2.230
91 0.693 1.447 0.057 2.197
92 0.703 1.518 0.034 2.254
93 0.699 1.454 0.090 2.243
94 0.695 1.432 0.087 2.214
95 0.693 1.463 0.055 2.212
96 0.698 1.510 0.033 2.241
97 0.697 1.496 0.033 2.225
98 0.704 1.529 0.034 2.267
99 0.697 1.505 0.034 2.236
100 0.695 1.472 0.037 2.203
101 0.657 1.441 0.037 2.135
102 0.692 1.464 0.036 2.193
103 0.699 1.497 0.033 2.229
104 0.698 1.503 0.033 2.233
105 0.694 1.490 0.032 2.217
106 0.697 1.502 0.032 2.232
107 0.684 1.450 0.052 2.186
108 0.689 1.445 0.056 2.189
109 0.693 1.493 0.030 2.216
110 0.698 1.481 0.033 2.212
111 0.700 1.530 0.034 2.263
112 0.697 1.539 0.042 2.278
113 0.690 1.520 0.037 2.247
114 0.675 1.502 0.026 2.203
115 0.674 1.502 0.025 2.201
116 0.698 1.495 0.051 2.243
117 0.697 1.413 0.084 2.195
118 0.683 1.459 0.045 2.187
119 0.670 1.462 0.035 2.168
120 0.699 1.483 0.029 2.211
121 0.697 1.493 0.033 2.223
122 0.678 1.447 0.031 2.155
123 0.698 1.464 0.077 2.239
124 0.690 1.449 0.052 2.191
125 0.699 1.512 0.034 2.244
126 0.697 1.506 0.032 2.236
127 0.701 1.517 0.033 2.251
128 0.696 1.505 0.033 2.233
129 0.683 1.477 0.046 2.206
130 0.705 1.539 0.041 2.286
131 0.697 1.524 0.038 2.259
132 0.696 1.486 0.033 2.215
133 0.702 1.525 0.034 2.262
134 0.694 1.452 0.057 2.204
135 0.695 1.493 0.031 2.219
136 0.697 1.430 0.089 2.216
137 0.698 1.456 0.091 2.246
138 0.694 1.472 0.057 2.222
139 0.700 1.521 0.034 2.255
140 0.701 1.505 0.034 2.240
141 0.696 1.515 0.033 2.245
142 0.697 1.501 0.034 2.232
143 0.697 1.487 0.038 2.222
144 0.661 1.477 0.040 2.178
145 0.695 1.485 0.037 2.217
146 0.699 1.499 0.034 2.231
147 0.702 1.517 0.034 2.252
148 0.696 1.496 0.033 2.226
149 0.697 1.507 0.033 2.237
150 0.693 1.457 0.055 2.204
151 0.693 1.440 0.055 2.188
152 0.701 1.503 0.033 2.237
153 0.697 1.501 0.034 2.232
154 0.697 1.501 0.032 2.230
155 0.699 1.518 0.039 2.255
156 0.701 1.534 0.039 2.274
157 0.684 1.526 0.028 2.238
158 0.678 1.523 0.026 2.227
159 0.697 1.437 0.089 2.224
160 0.699 1.446 0.090 2.235
161 0.683 1.485 0.046 2.213
162 0.697 1.509 0.033 2.239
163 0.696 1.517 0.033 2.246
164 0.696 1.507 0.033 2.237
165 0.699 1.514 0.033 2.245
166 0.689 1.471 0.059 2.219
167 0.690 1.468 0.058 2.216
168 0.700 1.516 0.033 2.249
169 0.700 1.517 0.034 2.250
170 0.697 1.518 0.034 2.248
171 0.700 1.520 0.034 2.253
172 0.685 1.500 0.048 2.232
173 0.707 1.548 0.042 2.296
174 0.690 1.516 0.037 2.243
175 0.692 1.467 0.032 2.190
176 0.704 1.529 0.034 2.267
177 0.691 1.447 0.057 2.194
178 0.692 1.484 0.030 2.206
179 0.696 1.420 0.088 2.204
180 0.702 1.469 0.095 2.267
181 0.689 1.467 0.053 2.210
182 0.699 1.514 0.033 2.247
183 0.696 1.499 0.033 2.228
184 0.703 1.524 0.034 2.261
185 0.697 1.503 0.034 2.234
186 0.696 1.479 0.037 2.212
187 0.657 1.449 0.037 2.144
188 0.693 1.469 0.036 2.198
189 0.693 1.485 0.032 2.211
190 0.695 1.505 0.032 2.233
191 0.696 1.496 0.033 2.224
192 0.700 1.500 0.033 2.234
193 0.686 1.456 0.057 2.199
194 0.689 1.451 0.059 2.199
195 0.703 1.516 0.033 2.252
196 0.699 1.495 0.034 2.227
197 0.697 1.512 0.033 2.241
198 0.702 1.527 0.039 2.269
199 0.698 1.525 0.038 2.261
200 0.674 1.501 0.025 2.200
201 0.675 1.497 0.025 2.197
202 0.700 1.458 0.093 2.251
203 0.699 1.443 0.091 2.233
204 0.682 1.492 0.047 2.220
205 0.695 1.497 0.033 2.224
206 0.694 1.507 0.032 2.233
207 0.698 1.501 0.033 2.232
208 0.692 1.508 0.032 2.233
209 0.690 1.449 0.056 2.195
210 0.688 1.459 0.055 2.203
211 0.700 1.513 0.033 2.246
212 0.698 1.509 0.033 2.240
213 0.697 1.503 0.033 2.233
214 0.695 1.501 0.032 2.228
215 0.683 1.476 0.046 2.205
216 0.697 1.505 0.037 2.240
217 0.700 1.506 0.038 2.244
218 0.697 1.495 0.033 2.225
219 0.700 1.502 0.032 2.234
220 0.690 1.449 0.054 2.193
221 0.696 1.495 0.032 2.223
222 0.699 1.449 0.095 2.243
223 0.696 1.444 0.093 2.233
224 0.690 1.450 0.055 2.194
225 0.693 1.502 0.032 2.226
226 0.693 1.485 0.033 2.211
227 0.697 1.522 0.033 2.253
228 0.703 1.517 0.035 2.256
229 0.694 1.486 0.037 2.217
230 0.661 1.473 0.040 2.174
231 0.697 1.486 0.038 2.220
232 0.701 1.508 0.034 2.243
233 0.699 1.508 0.033 2.240
234 0.697 1.498 0.033 2.228
235 0.696 1.507 0.033 2.235
236 0.688 1.458 0.054 2.200
237 0.689 1.439 0.056 2.184
238 0.693 1.503 0.031 2.227
239 0.697 1.491 0.034 2.222
240 0.695 1.504 0.032 2.231
241 0.701 1.517 0.039 2.257
242 0.698 1.531 0.039 2.267
243 0.677 1.510 0.026 2.212
244 0.685 1.525 0.029 2.238
245 0.697 1.441 0.091 2.229
246 0.697 1.437 0.089 2.222
247 0.682 1.480 0.046 2.208
248 0.698 1.510 0.033 2.240
249 0.698 1.515 0.033 2.247
250 0.695 1.498 0.032 2.226
251 0.697 1.511 0.033 2.241
252 0.690 1.468 0.058 2.215
253 0.666 1.383 0.047 2.097
254 0.705 1.490 0.034 2.228
255 0.695 1.497 0.032 2.225
256 0.680 1.537 0.039 2.256
257 0.682 1.492 0.055 2.229
258 0.660 1.440 0.064 2.164
259 0.165 0.002 0.000 0.168
260 0.163 0.002 0.000 0.165
261 0.165 0.002 0.000 0.167
262 0.166 0.002 0.000 0.168
263 0.164 0.002 0.000 0.166
264 0.165 0.002 0.000 0.167
265 0.166 0.002 0.000 0.169
266 0.165 0.002 0.000 0.167
267 0.167 0.002 0.000 0.169
268 0.165 0.002 0.000 0.168
269 0.167 0.002 0.000 0.170
270 0.167 0.002 0.000 0.169
271 0.166 0.002 0.000 0.168
272 0.172 0.003 0.000 0.175
273 0.164 0.002 0.000 0.167
274 0.166 0.002 0.000 0.168
275 0.165 0.002 0.000 0.168
276 0.167 0.002 0.000 0.169
277 0.165 0.002 0.000 0.168
278 0.165 0.002 0.000 0.167
279 0.164 0.002 0.000 0.166
280 0.162 0.002 0.000 0.164
281 0.165 0.002 0.000 0.167
282 0.165 0.002 0.000 0.168
283 0.167 0.002 0.000 0.169
284 0.165 0.003 0.000 0.167
285 0.168 0.002 0.000 0.170
286 0.167 0.002 0.000 0.169
287 0.164 0.002 0.000 0.167
288 0.166 0.003 0.000 0.169
289 0.164 0.002 0.000 0.166
290 0.165 0.002 0.000 0.168
291 0.167 0.002 0.000 0.169
292 0.166 0.002 0.000 0.168
293 0.167 0.002 0.000 0.169
294 0.163 0.002 0.000 0.166
295 0.167 0.002 0.000 0.169
296 0.166 0.002 0.000 0.168
297 0.164 0.002 0.000 0.166
298 0.164 0.002 0.000 0.166
299 0.168 0.003 0.000 0.171
300 0.163 0.002 0.000 0.166
301 0.166 0.002 0.000 0.168
302 0.166 0.002 0.000 0.168
303 0.167 0.002 0.000 0.169
304 0.167 0.002 0.000 0.169
305 0.170 0.002 0.000 0.172
306 0.166 0.002 0.000 0.169
307 0.165 0.002 0.000 0.167
308 0.166 0.003 0.000 0.169
309 0.166 0.002 0.000 0.168
310 0.167 0.002 0.000 0.170
311 0.166 0.003 0.000 0.169
312 0.166 0.002 0.000 0.168
313 0.168 0.002 0.000 0.171
314 0.165 0.003 0.000 0.168
315 0.163 0.002 0.000 0.165
316 0.162 0.002 0.000 0.164
317 0.167 0.003 0.000 0.169
318 0.166 0.002 0.000 0.168
319 0.166 0.002 0.000 0.168
320 0.165 0.003 0.000 0.168
321 0.167 0.002 0.000 0.169
322 0.167 0.002 0.000 0.169
323 0.165 0.002 0.000 0.168
324 0.167 0.002 0.000 0.169
325 0.164 0.002 0.000 0.166
326 0.162 0.002 0.000 0.164
327 0.163 0.003 0.000 0.166
328 0.164 0.003 0.000 0.167
329 0.164 0.002 0.000 0.166
330 0.165 0.002 0.000 0.167
331 0.167 0.002 0.000 0.170
332 0.166 0.002 0.000 0.168
333 0.164 0.002 0.000 0.167
334 0.165 0.002 0.000 0.167
335 0.167 0.003 0.000 0.169
336 0.163 0.002 0.000 0.166
337 0.167 0.002 0.000 0.169
338 0.165 0.002 0.000 0.167
339 0.165 0.003 0.000 0.168
340 0.165 0.002 0.000 0.168
341 0.166 0.002 0.000 0.168
342 0.163 0.002 0.000 0.165
343 0.164 0.002 0.000 0.166
344 0.163 0.002 0.000 0.166
345 0.162 0.002 0.000 0.164
346 0.164 0.002 0.000 0.167
347 0.164 0.002 0.000 0.167
348 0.165 0.002 0.000 0.167
349 0.166 0.002 0.000 0.168
350 0.165 0.002 0.000 0.168
351 0.166 0.002 0.000 0.168
352 0.166 0.002 0.000 0.168
353 0.164 0.002 0.000 0.167
354 0.164 0.002 0.000 0.167
355 0.165 0.002 0.000 0.168
356 0.161 0.002 0.000 0.164
357 0.165 0.002 0.000 0.168
358 0.173 0.003 0.000 0.176
359 0.167 0.002 0.000 0.170
360 0.170 0.002 0.000 0.173
361 0.165 0.002 0.000 0.167
362 0.164 0.003 0.000 0.166
363 0.166 0.002 0.000 0.169
364 0.165 0.002 0.000 0.168
365 0.165 0.002 0.000 0.167
366 0.165 0.002 0.000 0.167
367 0.165 0.003 0.000 0.168
368 0.165 0.002 0.000 0.168
369 0.166 0.002 0.000 0.168
370 0.166 0.003 0.000 0.169
371 0.163 0.002 0.000 0.165
372 0.163 0.002 0.000 0.165
373 0.160 0.002 0.000 0.162
374 0.165 0.002 0.000 0.167
375 0.166 0.002 0.000 0.169
376 0.165 0.003 0.000 0.168
377 0.166 0.002 0.000 0.168
378 0.165 0.002 0.000 0.167
379 0.164 0.002 0.000 0.166
380 0.165 0.002 0.000 0.168
381 0.164 0.002 0.000 0.166
382 0.161 0.002 0.000 0.164
383 0.169 0.002 0.000 0.171
384 0.164 0.002 0.000 0.167
385 0.164 0.002 0.000 0.166
386 0.165 0.002 0.000 0.167
387 0.166 0.002 0.000 0.168
388 0.166 0.002 0.000 0.168
389 0.164 0.002 0.000 0.167
390 0.164 0.002 0.000 0.167
391 0.163 0.002 0.000 0.165
392 0.165 0.002 0.000 0.167
393 0.164 0.002 0.000 0.167
394 0.163 0.002 0.000 0.165
395 0.165 0.002 0.000 0.167
396 0.165 0.002 0.000 0.167
397 0.164 0.002 0.000 0.166
398 0.164 0.002 0.000 0.167
399 0.164 0.002 0.000 0.166
400 0.161 0.002 0.000 0.163
401 0.163 0.002 0.000 0.165
402 0.166 0.002 0.000 0.168
403 0.164 0.002 0.000 0.166
404 0.165 0.002 0.000 0.168
405 0.168 0.002 0.000 0.171
406 0.163 0.002 0.000 0.166
407 0.167 0.002 0.000 0.170
408 0.165 0.002 0.000 0.167
409 0.165 0.002 0.000 0.168
410 0.164 0.002 0.000 0.166
411 0.165 0.002 0.000 0.167
412 0.162 0.002 0.000 0.165
413 0.165 0.002 0.000 0.167
414 0.164 0.002 0.000 0.167
415 0.167 0.002 0.000 0.169
416 0.169 0.002 0.000 0.172
417 0.168 0.002 0.000 0.170
418 0.166 0.002 0.000 0.169
419 0.166 0.002 0.000 0.169
420 0.163 0.002 0.000 0.166
421 0.165 0.002 0.000 0.167
422 0.163 0.002 0.000 0.165
423 0.163 0.002 0.000 0.166
424 0.168 0.002 0.000 0.171
425 0.161 0.002 0.000 0.163
426 0.165 0.003 0.000 0.167
427 0.165 0.002 0.000 0.167
428 0.159 0.004 0.000 0.163
429 0.962 2.218 0.030 3.211
430 0.960 2.213 0.031 3.203
431 0.963 2.225 0.031 3.219
432 0.962 2.221 0.031 3.214
433 0.965 2.241 0.033 3.238
434 0.967 2.198 0.032 3.197
435 0.965 2.214 0.030 3.209
436 0.964 2.229 0.032 3.225
437 0.964 2.232 0.030 3.226
438 0.965 2.237 0.032 3.234
439 0.973 2.266 0.027 3.266
440 0.964 2.220 0.030 3.214
441 1.276 2.892 0.024 4.192
442 1.282 2.867 0.024 4.173
443 1.248 2.925 0.023 4.196
444 1.240 2.938 0.021 4.200
445 1.273 2.877 0.022 4.173
446 1.247 2.907 0.021 4.176
447 1.245 2.915 0.021 4.180
448 1.276 2.879 0.023 4.178
449 1.276 2.882 0.023 4.181
450 1.245 2.918 0.021 4.185
451 1.244 2.910 0.020 4.174
452 1.278 2.875 0.023 4.177
453 1.275 2.882 0.022 4.180
454 1.246 2.918 0.022 4.186
455 1.276 2.884 0.022 4.182
456 1.278 2.863 0.022 4.163
457 1.256 2.898 0.022 4.176
458 1.248 2.906 0.020 4.175
459 1.278 2.878 0.024 4.180
460 1.290 2.807 0.021 4.118
461 1.273 2.870 0.020 4.163
462 1.278 2.879 0.024 4.181
463 1.281 2.874 0.024 4.179
464 1.251 2.923 0.023 4.197
465 1.252 2.905 0.021 4.178
466 1.274 2.885 0.023 4.182
467 1.277 2.880 0.023 4.180
468 1.244 2.946 0.023 4.214
469 1.277 2.887 0.024 4.188
470 1.276 2.894 0.024 4.194
471 1.254 2.903 0.022 4.179
472 1.235 2.962 0.021 4.218
473 1.276 2.885 0.023 4.184
474 1.279 2.886 0.024 4.190
475 1.245 2.924 0.021 4.191
476 1.278 2.894 0.025 4.196
477 1.276 2.885 0.024 4.185
478 1.249 2.917 0.022 4.188
479 1.248 2.918 0.022 4.188
480 1.275 2.878 0.023 4.177
481 1.278 2.881 0.024 4.183
482 1.258 2.895 0.020 4.173
--------------------------------------------------
tot 271.56 532.98 12.28 816.83
total amount of memory used by VASP MPI-rank0 1058677. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 176651. kBytes
fftplans : 123807. kBytes
grid : 319795. kBytes
one-center: 1480. kBytes
wavefun : 406944. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 561.899
User time (sec): 515.818
System time (sec): 46.081
Elapsed time (sec): 562.543
Maximum memory used (kb): 1902472.
Average memory used (kb): N/A
Minor page faults: 186709
Major page faults: 8
Voluntary context switches: 7656