vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.08.24 09:31:22
running 3 mpi-ranks, on 1 nodes
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical_BPDAODA3_4Nmol_geo1430
PREC = Normal
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)
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.75 0.73
NPAR = 3
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE 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_BPDAODA3_4Nmol_geo1430
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 0.168 0.564 0.550- 4 1.38 2 1.40 7 1.48
2 0.185 0.531 0.611- 3 1.38 1 1.40 8 1.49
3 0.143 0.530 0.667- 337 1.10 2 1.38 6 1.41
4 0.104 0.591 0.541- 338 1.10 1 1.38 5 1.40
5 0.060 0.587 0.596- 339 1.08 4 1.40 6 1.40
6 0.078 0.561 0.660- 5 1.40 3 1.41 9 1.48
7 0.233 0.587 0.519- 513 1.32 1 1.48 186 1.50
8 0.261 0.533 0.614- 537 1.22 513 1.43 2 1.49
9 0.037 0.566 0.722- 10 1.39 12 1.41 6 1.48
10 0.028 0.506 0.758- 340 1.08 11 1.37 9 1.39
11 0.999 0.508 0.821- 10 1.37 14 1.39 16 1.47
12 0.010 0.627 0.749- 341 1.09 13 1.40 9 1.41
13 0.980 0.629 0.814- 342 1.09 14 1.39 12 1.40
14 0.977 0.568 0.850- 11 1.39 13 1.39 15 1.48
15 0.947 0.552 0.918- 540 1.22 514 1.43 14 1.48
16 0.979 0.451 0.865- 539 1.23 514 1.42 11 1.47
17 0.936 0.442 0.985- 18 1.41 20 1.41 514 1.42
18 0.935 0.371 0.984- 344 1.09 19 1.39 17 1.41
19 0.924 0.334 0.043- 343 1.09 18 1.39 22 1.39
20 0.924 0.476 0.047- 345 1.09 21 1.39 17 1.41
21 0.911 0.439 0.106- 346 1.09 20 1.39 22 1.39
22 0.913 0.368 0.105- 541 1.38 21 1.39 19 1.39
23 0.929 0.276 0.185- 26 1.39 541 1.39 24 1.40
24 0.996 0.278 0.209- 348 1.09 25 1.40 23 1.40
25 0.024 0.219 0.238- 347 1.09 24 1.40 28 1.40
26 0.892 0.216 0.188- 349 1.09 23 1.39 27 1.40
27 0.920 0.157 0.216- 350 1.09 28 1.40 26 1.40
28 0.987 0.159 0.242- 379 1.09 27 1.40 25 1.40
29 0.622 0.057 0.768- 32 1.39 30 1.40 35 1.49
30 0.682 0.071 0.803- 29 1.40 31 1.41 36 1.46
31 0.696 0.040 0.866- 351 1.09 34 1.41 30 1.41
32 0.575 0.016 0.801- 352 1.09 33 1.39 29 1.39
33 0.586 0.990 0.866- 353 1.08 32 1.39 34 1.41
34 0.648 0.001 0.901- 31 1.41 33 1.41 37 1.51
35 0.606 0.076 0.696- 543 1.23 515 1.43 29 1.49
36 0.731 0.120 0.777- 542 1.22 30 1.46 207 1.61
37 0.655 0.982 0.975- 40 1.41 38 1.43 34 1.51
38 0.651 0.916 0.005- 354 1.10 39 1.41 37 1.43
39 0.654 0.910 0.076- 42 1.39 38 1.41 44 1.52
40 0.663 0.038 0.019- 355 1.09 41 1.39 37 1.41
41 0.667 0.032 0.089- 356 1.09 42 1.38 40 1.39
42 0.664 0.967 0.116- 41 1.38 39 1.39 43 1.47
43 0.670 0.949 0.188- 545 1.23 516 1.42 42 1.47
44 0.643 0.852 0.126- 544 1.22 516 1.45 39 1.52
45 0.638 0.847 0.258- 46 1.41 48 1.41 516 1.44
46 0.640 0.777 0.270- 358 1.09 47 1.40 45 1.41
47 0.629 0.752 0.336- 357 1.09 50 1.39 46 1.40
48 0.622 0.891 0.313- 359 1.08 49 1.39 45 1.41
49 0.613 0.866 0.379- 360 1.09 50 1.39 48 1.39
50 0.617 0.796 0.390- 49 1.39 47 1.39 546 1.39
51 0.543 0.754 0.474- 54 1.39 546 1.39 52 1.41
52 0.487 0.788 0.446- 362 1.08 53 1.39 51 1.41
53 0.422 0.761 0.453- 361 1.11 56 1.39 52 1.39
54 0.534 0.701 0.519- 363 1.09 51 1.39 55 1.40
55 0.468 0.673 0.524- 364 1.08 54 1.40 56 1.40
56 0.413 0.701 0.488- 432 1.09 53 1.39 55 1.40
57 0.465 0.294 0.505- 60 1.39 58 1.39 63 1.49
58 0.461 0.294 0.434- 59 1.39 57 1.39 64 1.48
59 0.402 0.275 0.400- 365 1.09 58 1.39 62 1.41
60 0.407 0.286 0.544- 366 1.08 57 1.39 61 1.39
61 0.347 0.273 0.510- 367 1.09 60 1.39 62 1.41
62 0.343 0.265 0.439- 61 1.41 59 1.41 65 1.47
63 0.536 0.312 0.524- 548 1.22 517 1.39 57 1.49
64 0.521 0.331 0.409- 547 1.22 517 1.41 58 1.48
65 0.274 0.265 0.409- 68 1.41 66 1.41 62 1.47
66 0.217 0.249 0.448- 368 1.09 67 1.38 65 1.41
67 0.155 0.275 0.426- 66 1.38 70 1.39 72 1.46
68 0.263 0.293 0.343- 369 1.09 69 1.40 65 1.41
69 0.201 0.319 0.323- 370 1.09 70 1.40 68 1.40
70 0.147 0.315 0.368- 67 1.39 69 1.40 71 1.50
71 0.075 0.342 0.370- 550 1.21 518 1.44 70 1.50
72 0.089 0.263 0.458- 549 1.23 518 1.42 67 1.46
73 0.971 0.289 0.427- 76 1.40 74 1.40 518 1.42
74 0.925 0.298 0.373- 372 1.09 75 1.40 73 1.40
75 0.864 0.262 0.375- 371 1.09 78 1.40 74 1.40
76 0.950 0.254 0.485- 373 1.08 77 1.38 73 1.40
77 0.892 0.215 0.485- 374 1.09 76 1.38 78 1.39
78 0.849 0.218 0.428- 77 1.39 551 1.39 75 1.40
79 0.753 0.168 0.484- 80 1.35 551 1.39 82 1.48
80 0.708 0.117 0.490- 376 1.09 79 1.35 81 1.45
81 0.659 0.115 0.545- 375 1.08 84 1.36 80 1.45
82 0.746 0.226 0.531- 377 1.10 79 1.48 580 1.48 83 1.54
83 0.713 0.211 0.600- 378 1.10 84 1.50 574 1.52 82 1.54
84 0.666 0.151 0.604- 81 1.36 515 1.42 83 1.50
85 0.461 0.775 0.200- 88 1.39 86 1.40 91 1.48
86 0.439 0.773 0.267- 87 1.39 85 1.40 92 1.51
87 0.435 0.711 0.300- 381 1.09 86 1.39 90 1.42
88 0.467 0.717 0.160- 382 1.09 85 1.39 89 1.41
89 0.458 0.654 0.192- 383 1.09 88 1.41 90 1.41
90 0.448 0.650 0.263- 89 1.41 87 1.42 93 1.49
91 0.479 0.846 0.184- 553 1.22 519 1.43 85 1.48
92 0.427 0.845 0.289- 552 1.22 519 1.42 86 1.51
93 0.450 0.586 0.303- 94 1.41 96 1.41 90 1.49
94 0.481 0.587 0.367- 384 1.08 95 1.38 93 1.41
95 0.469 0.533 0.411- 94 1.38 98 1.39 100 1.46
96 0.416 0.525 0.283- 385 1.09 97 1.40 93 1.41
97 0.398 0.476 0.330- 386 1.08 98 1.39 96 1.40
98 0.421 0.483 0.396- 97 1.39 95 1.39 99 1.48
99 0.403 0.451 0.461- 555 1.23 520 1.43 98 1.48
100 0.500 0.516 0.476- 554 1.22 520 1.42 95 1.46
101 0.461 0.447 0.576- 520 1.40 104 1.41 102 1.41
102 0.527 0.437 0.604- 388 1.09 103 1.37 101 1.41
103 0.533 0.423 0.672- 387 1.09 102 1.37 106 1.45
104 0.403 0.445 0.617- 389 1.08 105 1.38 101 1.41
105 0.409 0.436 0.687- 390 1.08 104 1.38 106 1.45
106 0.475 0.427 0.718- 556 1.27 105 1.45 103 1.45
107 0.409 0.195 0.836- 108 1.40 110 1.40 199 1.53
108 0.381 0.131 0.822- 392 1.10 109 1.39 107 1.40
109 0.334 0.103 0.867- 391 1.08 108 1.39 112 1.40
110 0.389 0.229 0.895- 393 1.09 111 1.40 107 1.40
111 0.340 0.202 0.939- 394 1.09 112 1.39 110 1.40
112 0.312 0.139 0.925- 423 1.09 111 1.39 109 1.40
113 0.854 0.549 0.737- 116 1.38 114 1.40 119 1.47
114 0.824 0.589 0.788- 115 1.40 113 1.40 120 1.49
115 0.796 0.559 0.846- 395 1.09 114 1.40 118 1.42
116 0.864 0.480 0.746- 396 1.09 113 1.38 117 1.40
117 0.835 0.449 0.804- 397 1.09 116 1.40 118 1.41
118 0.796 0.487 0.851- 117 1.41 115 1.42 121 1.51
119 0.868 0.591 0.677- 558 1.23 521 1.42 113 1.47
120 0.828 0.661 0.765- 557 1.22 521 1.44 114 1.49
121 0.743 0.449 0.891- 122 1.41 124 1.42 118 1.51
122 0.722 0.455 0.959- 398 1.09 123 1.41 121 1.41
123 0.662 0.421 0.979- 126 1.39 122 1.41 128 1.49
124 0.705 0.404 0.849- 399 1.08 125 1.39 121 1.42
125 0.641 0.379 0.866- 400 1.09 126 1.38 124 1.39
126 0.620 0.388 0.933- 125 1.38 123 1.39 127 1.48
127 0.562 0.356 0.968- 560 1.22 522 1.42 126 1.48
128 0.635 0.405 0.048- 559 1.22 522 1.43 123 1.49
129 0.548 0.316 0.087- 132 1.40 130 1.41 522 1.43
130 0.530 0.250 0.067- 402 1.09 131 1.39 129 1.41
131 0.504 0.203 0.114- 401 1.08 134 1.39 130 1.39
132 0.539 0.332 0.156- 403 1.09 129 1.40 133 1.40
133 0.511 0.285 0.202- 404 1.09 134 1.40 132 1.40
134 0.494 0.220 0.182- 131 1.39 133 1.40 561 1.40
135 0.471 0.106 0.234- 561 1.40 136 1.40 138 1.41
136 0.509 0.064 0.191- 406 1.09 137 1.39 135 1.40
137 0.505 0.994 0.195- 405 1.08 136 1.39 140 1.40
138 0.434 0.073 0.287- 407 1.09 139 1.41 135 1.41
139 0.431 0.002 0.292- 408 1.09 138 1.41 140 1.41
140 0.464 0.961 0.243- 137 1.40 139 1.41 519 1.43
141 0.409 0.008 0.052- 144 1.38 142 1.39 147 1.48
142 0.358 0.048 0.082- 143 1.37 141 1.39 148 1.46
143 0.311 0.022 0.125- 409 1.09 142 1.37 146 1.41
144 0.413 0.940 0.066- 410 1.09 141 1.38 145 1.40
145 0.363 0.912 0.108- 411 1.09 144 1.40 146 1.40
146 0.313 0.952 0.140- 145 1.40 143 1.41 149 1.47
147 0.451 0.052 0.009- 563 1.24 523 1.39 141 1.48
148 0.369 0.119 0.060- 562 1.25 523 1.40 142 1.46
149 0.262 0.926 0.188- 152 1.41 150 1.41 146 1.47
150 0.246 0.965 0.245- 412 1.09 151 1.39 149 1.41
151 0.190 0.945 0.283- 150 1.39 154 1.39 156 1.48
152 0.225 0.867 0.172- 413 1.09 153 1.39 149 1.41
153 0.165 0.852 0.207- 414 1.08 154 1.39 152 1.39
154 0.148 0.893 0.262- 153 1.39 151 1.39 155 1.48
155 0.091 0.887 0.311- 565 1.22 524 1.44 154 1.48
156 0.166 0.970 0.351- 564 1.22 524 1.42 151 1.48
157 0.075 0.928 0.431- 158 1.40 160 1.40 524 1.42
158 0.009 0.903 0.436- 416 1.08 159 1.38 157 1.40
159 0.981 0.893 0.500- 415 1.09 158 1.38 162 1.39
160 0.111 0.945 0.490- 417 1.09 161 1.40 157 1.40
161 0.083 0.935 0.554- 418 1.09 162 1.40 160 1.40
162 0.018 0.907 0.558- 566 1.39 159 1.39 161 1.40
163 0.950 0.834 0.625- 164 1.39 566 1.39 166 1.39
164 0.883 0.838 0.646- 420 1.08 163 1.39 165 1.39
165 0.847 0.780 0.666- 419 1.09 168 1.39 164 1.39
166 0.978 0.771 0.608- 421 1.09 167 1.39 163 1.39
167 0.941 0.713 0.626- 422 1.07 166 1.39 168 1.40
168 0.879 0.717 0.661- 165 1.39 167 1.40 521 1.43
169 0.277 0.431 0.001- 172 1.39 170 1.39 175 1.46
170 0.213 0.460 0.008- 171 1.37 169 1.39 176 1.48
171 0.199 0.510 0.054- 425 1.09 170 1.37 174 1.41
172 0.332 0.455 0.039- 426 1.09 169 1.39 173 1.40
173 0.318 0.506 0.087- 427 1.09 172 1.40 174 1.41
174 0.253 0.533 0.096- 173 1.41 171 1.41 177 1.47
175 0.272 0.375 0.953- 568 1.21 525 1.43 169 1.46
176 0.166 0.424 0.962- 567 1.21 525 1.42 170 1.48
177 0.237 0.582 0.150- 180 1.41 178 1.42 174 1.47
178 0.274 0.581 0.211- 428 1.09 179 1.39 177 1.42
179 0.255 0.627 0.262- 178 1.39 182 1.39 184 1.52
180 0.181 0.625 0.140- 429 1.08 181 1.38 177 1.41
181 0.163 0.671 0.190- 430 1.09 182 1.38 180 1.38
182 0.202 0.671 0.249- 181 1.38 179 1.39 183 1.46
183 0.189 0.713 0.308- 570 1.21 526 1.40 182 1.46
184 0.272 0.635 0.337- 569 1.21 526 1.41 179 1.52
185 0.199 0.697 0.434- 538 1.34 188 1.51 186 1.55 526 1.55
186 0.239 0.656 0.487- 187 1.37 7 1.50 185 1.55
187 0.273 0.693 0.535- 431 1.07 186 1.37 190 1.41
188 0.204 0.773 0.445- 433 1.08 189 1.38 185 1.51
189 0.232 0.805 0.501- 434 1.09 188 1.38 190 1.38
190 0.264 0.763 0.547- 571 1.37 189 1.38 187 1.41
191 0.236 0.749 0.660- 192 1.39 194 1.40 571 1.43
192 0.265 0.698 0.699- 436 1.09 191 1.39 193 1.40
193 0.226 0.667 0.750- 435 1.09 196 1.39 192 1.40
194 0.168 0.768 0.668- 437 1.09 195 1.39 191 1.40
195 0.130 0.737 0.719- 438 1.09 194 1.39 196 1.40
196 0.159 0.687 0.760- 467 1.09 193 1.39 195 1.40
197 0.371 0.207 0.678- 198 1.36 200 1.42 203 1.48
198 0.383 0.246 0.734- 197 1.36 204 1.48 199 1.51
199 0.444 0.235 0.779- 439 1.11 198 1.51 107 1.53 202 1.55
200 0.424 0.171 0.645- 440 1.09 201 1.38 197 1.42
201 0.488 0.176 0.672- 441 1.08 200 1.38 202 1.44
202 0.503 0.203 0.738- 205 1.41 201 1.44 199 1.55
203 0.300 0.217 0.656- 573 1.22 527 1.41 197 1.48
204 0.325 0.293 0.743- 572 1.22 527 1.45 198 1.48
205 0.569 0.197 0.766- 202 1.41 208 1.43 206 1.55
206 0.632 0.192 0.719- 442 1.09 515 1.48 207 1.52 205 1.55
207 0.701 0.192 0.753- 212 1.48 210 1.50 206 1.52 36 1.61
208 0.582 0.206 0.837- 443 1.10 209 1.39 205 1.43
209 0.647 0.219 0.863- 444 1.09 208 1.39 210 1.41
210 0.705 0.225 0.822- 209 1.41 211 1.41 207 1.50
211 0.770 0.253 0.830- 575 1.22 210 1.41 528 1.59
212 0.760 0.220 0.715- 528 1.32 574 1.33 207 1.48
213 0.875 0.215 0.759- 216 1.40 214 1.40 528 1.41
214 0.911 0.199 0.700- 446 1.09 215 1.39 213 1.40
215 0.979 0.178 0.705- 445 1.09 214 1.39 218 1.39
216 0.901 0.195 0.822- 447 1.08 217 1.37 213 1.40
217 0.966 0.170 0.827- 448 1.08 216 1.37 218 1.40
218 0.007 0.171 0.769- 576 1.38 215 1.39 217 1.40
219 0.104 0.214 0.822- 576 1.39 220 1.39 222 1.40
220 0.175 0.213 0.828- 450 1.09 219 1.39 221 1.39
221 0.209 0.263 0.865- 449 1.08 220 1.39 224 1.41
222 0.067 0.262 0.860- 451 1.08 223 1.38 219 1.40
223 0.101 0.309 0.899- 452 1.08 222 1.38 224 1.40
224 0.172 0.313 0.899- 223 1.40 221 1.41 525 1.43
225 0.625 0.593 0.118- 228 1.39 226 1.40 231 1.47
226 0.683 0.623 0.146- 227 1.39 225 1.40 232 1.50
227 0.707 0.602 0.208- 453 1.09 226 1.39 230 1.42
228 0.591 0.539 0.147- 454 1.09 225 1.39 229 1.39
229 0.616 0.517 0.210- 455 1.09 228 1.39 230 1.41
230 0.672 0.549 0.241- 229 1.41 227 1.42 233 1.47
231 0.608 0.628 0.054- 578 1.23 529 1.40 225 1.47
232 0.706 0.677 0.097- 577 1.22 529 1.41 226 1.50
233 0.691 0.522 0.308- 234 1.40 236 1.41 230 1.47
234 0.759 0.518 0.329- 456 1.08 235 1.38 233 1.40
235 0.774 0.491 0.392- 234 1.38 238 1.41 240 1.45
236 0.641 0.498 0.353- 457 1.09 237 1.39 233 1.41
237 0.656 0.473 0.417- 458 1.08 236 1.39 238 1.40
238 0.723 0.472 0.439- 237 1.40 235 1.41 239 1.44
239 0.757 0.458 0.503- 530 1.39 238 1.44 289 1.46
240 0.840 0.479 0.421- 579 1.23 235 1.45 530 1.46
241 0.875 0.426 0.532- 244 1.40 242 1.40 530 1.41
242 0.941 0.453 0.537- 460 1.09 243 1.39 241 1.40
243 0.987 0.426 0.584- 459 1.09 242 1.39 246 1.40
244 0.858 0.369 0.571- 461 1.09 245 1.38 241 1.40
245 0.903 0.344 0.620- 462 1.08 244 1.38 246 1.39
246 0.967 0.373 0.628- 581 1.38 245 1.39 243 1.40
247 0.071 0.339 0.683- 248 1.38 581 1.40 250 1.40
248 0.096 0.293 0.636- 464 1.09 247 1.38 249 1.39
249 0.163 0.271 0.640- 463 1.09 248 1.39 252 1.41
250 0.113 0.363 0.735- 465 1.08 251 1.39 247 1.40
251 0.181 0.346 0.736- 466 1.09 250 1.39 252 1.41
252 0.207 0.298 0.690- 251 1.41 249 1.41 527 1.42
253 0.027 0.817 0.877- 256 1.39 254 1.40 259 1.46
254 0.043 0.871 0.834- 255 1.38 253 1.40 260 1.48
255 0.994 0.910 0.804- 469 1.09 254 1.38 258 1.42
256 0.960 0.801 0.893- 470 1.09 253 1.39 257 1.39
257 0.910 0.841 0.864- 471 1.08 256 1.39 258 1.41
258 0.925 0.894 0.818- 257 1.41 255 1.42 261 1.47
259 0.090 0.779 0.892- 583 1.23 531 1.43 253 1.46
260 0.118 0.872 0.823- 582 1.23 531 1.41 254 1.48
261 0.871 0.927 0.778- 264 1.41 262 1.41 258 1.47
262 0.807 0.895 0.773- 472 1.08 263 1.38 261 1.41
263 0.763 0.915 0.722- 262 1.38 266 1.40 268 1.50
264 0.887 0.980 0.733- 473 1.09 265 1.39 261 1.41
265 0.844 0.999 0.680- 474 1.10 266 1.39 264 1.39
266 0.783 0.964 0.675- 265 1.39 263 1.40 267 1.47
267 0.738 0.958 0.615- 585 1.21 532 1.44 266 1.47
268 0.700 0.880 0.696- 584 1.20 532 1.42 263 1.50
269 0.619 0.913 0.601- 272 1.39 270 1.40 532 1.43
270 0.566 0.866 0.611- 476 1.09 269 1.40 271 1.40
271 0.501 0.883 0.589- 475 1.09 274 1.40 270 1.40
272 0.606 0.972 0.565- 477 1.07 273 1.38 269 1.39
273 0.541 0.990 0.544- 478 1.10 272 1.38 274 1.38
274 0.488 0.946 0.557- 273 1.38 586 1.39 271 1.40
275 0.372 0.989 0.567- 586 1.38 276 1.40 278 1.40
276 0.370 0.995 0.638- 480 1.09 275 1.40 277 1.40
277 0.309 0.015 0.669- 479 1.09 280 1.39 276 1.40
278 0.317 0.011 0.528- 481 1.09 279 1.39 275 1.40
279 0.257 0.031 0.560- 482 1.09 278 1.39 280 1.40
280 0.251 0.030 0.631- 511 1.09 277 1.39 279 1.40
281 0.637 0.235 0.307- 284 1.38 282 1.40 287 1.46
282 0.683 0.289 0.316- 283 1.37 281 1.40 288 1.49
283 0.706 0.307 0.379- 483 1.08 282 1.37 286 1.39
284 0.606 0.203 0.362- 484 1.10 281 1.38 285 1.39
285 0.628 0.222 0.426- 485 1.08 284 1.39 286 1.42
286 0.682 0.269 0.434- 580 1.39 283 1.39 285 1.42
287 0.643 0.213 0.236- 588 1.23 533 1.42 281 1.46
288 0.709 0.311 0.249- 587 1.22 533 1.41 282 1.49
289 0.725 0.469 0.569- 292 1.42 290 1.43 239 1.46
290 0.673 0.520 0.570- 486 1.09 291 1.38 289 1.43
291 0.647 0.541 0.632- 290 1.38 294 1.39 296 1.48
292 0.747 0.442 0.632- 487 1.08 293 1.39 289 1.42
293 0.723 0.468 0.693- 488 1.07 292 1.39 294 1.39
294 0.674 0.519 0.693- 291 1.39 293 1.39 295 1.46
295 0.648 0.561 0.749- 590 1.22 534 1.42 294 1.46
296 0.586 0.582 0.651- 589 1.22 534 1.42 291 1.48
297 0.548 0.638 0.761- 300 1.40 298 1.41 534 1.42
298 0.566 0.656 0.828- 490 1.08 299 1.39 297 1.41
299 0.517 0.681 0.872- 489 1.09 298 1.39 302 1.40
300 0.482 0.652 0.738- 491 1.08 301 1.39 297 1.40
301 0.434 0.678 0.782- 492 1.09 300 1.39 302 1.39
302 0.451 0.693 0.849- 591 1.38 301 1.39 299 1.40
303 0.343 0.744 0.881- 591 1.38 304 1.40 306 1.40
304 0.326 0.782 0.823- 494 1.09 303 1.40 305 1.40
305 0.261 0.809 0.817- 493 1.09 308 1.40 304 1.40
306 0.295 0.736 0.933- 495 1.09 307 1.38 303 1.40
307 0.231 0.762 0.926- 496 1.08 306 1.38 308 1.40
308 0.212 0.796 0.867- 305 1.40 307 1.40 531 1.41
309 0.451 0.896 0.837- 312 1.38 310 1.39 315 1.48
310 0.441 0.876 0.904- 311 1.38 309 1.39 316 1.49
311 0.379 0.887 0.936- 497 1.08 310 1.38 314 1.41
312 0.401 0.929 0.801- 498 1.09 309 1.38 313 1.39
313 0.339 0.940 0.833- 499 1.09 312 1.39 314 1.41
314 0.327 0.921 0.901- 311 1.41 313 1.41 317 1.47
315 0.514 0.863 0.812- 593 1.21 535 1.41 309 1.48
316 0.500 0.835 0.926- 592 1.22 535 1.41 310 1.49
317 0.261 0.934 0.933- 320 1.41 318 1.41 314 1.47
318 0.215 0.982 0.906- 500 1.09 319 1.38 317 1.41
319 0.155 0.993 0.941- 318 1.38 322 1.39 324 1.48
320 0.242 0.897 0.992- 501 1.08 321 1.38 317 1.41
321 0.181 0.907 0.024- 502 1.08 322 1.38 320 1.38
322 0.139 0.957 1.000- 321 1.38 319 1.39 323 1.48
323 0.071 0.979 0.025- 595 1.22 536 1.41 322 1.48
324 0.097 0.039 0.925- 594 1.22 536 1.41 319 1.48
325 0.986 0.060 0.980- 328 1.39 326 1.39 536 1.41
326 0.975 0.112 0.028- 504 1.09 327 1.39 325 1.39
327 0.915 0.147 0.027- 503 1.09 326 1.39 330 1.40
328 0.935 0.041 0.935- 505 1.09 329 1.39 325 1.39
329 0.875 0.078 0.933- 506 1.09 328 1.39 330 1.39
330 0.866 0.132 0.977- 596 1.38 329 1.39 327 1.40
331 0.782 0.198 0.026- 596 1.38 334 1.39 332 1.39
332 0.770 0.152 0.079- 508 1.09 333 1.37 331 1.39
333 0.740 0.174 0.138- 507 1.09 332 1.37 336 1.40
334 0.767 0.267 0.033- 509 1.09 331 1.39 335 1.39
335 0.737 0.290 0.093- 510 1.09 336 1.39 334 1.39
336 0.720 0.242 0.143- 335 1.39 333 1.40 533 1.41
337 0.162 0.515 0.717- 3 1.10
338 0.094 0.621 0.495- 4 1.10
339 0.011 0.612 0.590- 5 1.08
340 0.044 0.459 0.735- 10 1.08
341 0.014 0.674 0.720- 12 1.09
342 0.959 0.676 0.834- 13 1.09
343 0.924 0.279 0.041- 19 1.09
344 0.941 0.344 0.936- 18 1.09
345 0.924 0.531 0.049- 20 1.09
346 0.901 0.464 0.154- 21 1.09
347 0.075 0.221 0.259- 25 1.09
348 0.023 0.326 0.209- 24 1.09
349 0.840 0.216 0.169- 26 1.09
350 0.891 0.110 0.218- 27 1.09
351 0.745 0.050 0.890- 31 1.09
352 0.530 0.004 0.772- 32 1.09
353 0.544 0.964 0.890- 33 1.08
354 0.646 0.870 0.974- 38 1.10
355 0.665 0.089 0.996- 40 1.09
356 0.669 0.076 0.122- 41 1.09
357 0.631 0.698 0.346- 47 1.09
358 0.648 0.741 0.229- 46 1.09
359 0.615 0.945 0.303- 48 1.08
360 0.602 0.900 0.421- 49 1.09
361 0.380 0.788 0.426- 53 1.11
362 0.495 0.834 0.416- 52 1.08
363 0.577 0.677 0.545- 54 1.09
364 0.458 0.628 0.552- 55 1.08
365 0.403 0.274 0.345- 59 1.09
366 0.408 0.297 0.598- 60 1.08
367 0.300 0.274 0.539- 61 1.09
368 0.217 0.219 0.494- 66 1.09
369 0.307 0.298 0.310- 68 1.09
370 0.195 0.341 0.272- 69 1.09
371 0.828 0.267 0.333- 75 1.09
372 0.936 0.332 0.331- 74 1.09
373 0.981 0.254 0.530- 76 1.08
374 0.879 0.181 0.527- 77 1.09
375 0.615 0.084 0.537- 81 1.08
376 0.708 0.076 0.452- 80 1.09
377 0.796 0.248 0.544- 82 1.10
378 0.684 0.257 0.611- 83 1.10
379 0.009 0.114 0.264- 28 1.09
380 0.612 0.357 0.462- 517 1.03
381 0.424 0.706 0.354- 87 1.09
382 0.482 0.720 0.107- 88 1.09
383 0.463 0.607 0.162- 89 1.09
384 0.513 0.629 0.383- 94 1.08
385 0.402 0.519 0.229- 96 1.09
386 0.365 0.434 0.317- 97 1.08
387 0.581 0.409 0.695- 103 1.09
388 0.571 0.438 0.570- 102 1.09
389 0.354 0.454 0.593- 104 1.08
390 0.365 0.442 0.720- 105 1.08
391 0.314 0.053 0.856- 109 1.08
392 0.393 0.105 0.775- 108 1.10
393 0.409 0.280 0.906- 110 1.09
394 0.324 0.231 0.983- 111 1.09
395 0.769 0.590 0.882- 115 1.09
396 0.888 0.450 0.707- 116 1.09
397 0.838 0.394 0.810- 117 1.09
398 0.753 0.482 0.996- 122 1.09
399 0.726 0.387 0.801- 124 1.08
400 0.610 0.350 0.830- 125 1.09
401 0.492 0.153 0.095- 131 1.08
402 0.538 0.233 0.015- 130 1.09
403 0.557 0.381 0.174- 132 1.09
404 0.507 0.300 0.256- 133 1.09
405 0.534 0.964 0.159- 137 1.08
406 0.545 0.087 0.155- 136 1.09
407 0.408 0.104 0.325- 138 1.09
408 0.404 0.979 0.334- 139 1.09
409 0.272 0.055 0.146- 143 1.09
410 0.455 0.909 0.046- 144 1.09
411 0.365 0.857 0.119- 145 1.09
412 0.277 0.008 0.260- 150 1.09
413 0.241 0.834 0.131- 152 1.09
414 0.133 0.810 0.193- 153 1.08
415 0.930 0.871 0.505- 159 1.09
416 0.980 0.890 0.391- 158 1.08
417 0.163 0.966 0.486- 160 1.09
418 0.112 0.947 0.600- 161 1.09
419 0.796 0.784 0.685- 165 1.09
420 0.861 0.888 0.650- 164 1.08
421 0.027 0.767 0.583- 166 1.09
422 0.961 0.664 0.615- 167 1.07
423 0.274 0.116 0.958- 112 1.09
424 0.438 0.156 0.985- 523 1.02
425 0.147 0.528 0.060- 171 1.09
426 0.383 0.433 0.033- 172 1.09
427 0.359 0.526 0.118- 173 1.09
428 0.313 0.543 0.220- 178 1.09
429 0.151 0.622 0.094- 180 1.08
430 0.117 0.702 0.188- 181 1.09
431 0.297 0.663 0.575- 187 1.07
432 0.367 0.670 0.489- 56 1.09
433 0.175 0.799 0.407- 188 1.08
434 0.223 0.858 0.516- 189 1.09
435 0.249 0.629 0.783- 193 1.09
436 0.318 0.684 0.691- 192 1.09
437 0.146 0.809 0.636- 194 1.09
438 0.078 0.753 0.727- 195 1.09
439 0.460 0.285 0.800- 199 1.11
440 0.413 0.144 0.598- 200 1.09
441 0.530 0.158 0.642- 201 1.08
442 0.628 0.239 0.691- 206 1.09
443 0.540 0.204 0.873- 208 1.10
444 0.652 0.219 0.918- 209 1.09
445 0.010 0.170 0.660- 215 1.09
446 0.888 0.203 0.650- 214 1.09
447 0.869 0.196 0.867- 216 1.08
448 0.987 0.154 0.876- 217 1.08
449 0.264 0.263 0.866- 221 1.08
450 0.202 0.175 0.798- 220 1.09
451 0.012 0.266 0.858- 222 1.08
452 0.071 0.346 0.927- 223 1.08
453 0.751 0.626 0.231- 227 1.09
454 0.549 0.514 0.122- 228 1.09
455 0.594 0.472 0.234- 229 1.09
456 0.801 0.535 0.297- 234 1.08
457 0.587 0.500 0.338- 236 1.09
458 0.615 0.454 0.448- 237 1.08
459 0.037 0.449 0.589- 243 1.09
460 0.956 0.496 0.505- 242 1.09
461 0.809 0.344 0.563- 244 1.09
462 0.889 0.303 0.653- 245 1.08
463 0.180 0.232 0.605- 249 1.09
464 0.063 0.270 0.598- 248 1.09
465 0.091 0.393 0.776- 250 1.08
466 0.213 0.368 0.775- 251 1.09
467 0.129 0.664 0.800- 196 1.09
468 0.654 0.715 0.010- 529 1.02
469 0.009 0.950 0.768- 255 1.09
470 0.948 0.758 0.926- 256 1.09
471 0.857 0.828 0.874- 257 1.08
472 0.796 0.850 0.803- 262 1.08
473 0.937 0.004 0.735- 264 1.09
474 0.860 0.036 0.642- 265 1.10
475 0.459 0.848 0.597- 271 1.09
476 0.575 0.818 0.638- 270 1.09
477 0.647 0.008 0.560- 272 1.07
478 0.530 0.040 0.523- 273 1.10
479 0.306 0.020 0.724- 277 1.09
480 0.415 0.986 0.667- 276 1.09
481 0.322 0.013 0.473- 278 1.09
482 0.214 0.049 0.529- 279 1.09
483 0.744 0.346 0.385- 283 1.08
484 0.567 0.163 0.355- 284 1.10
485 0.606 0.200 0.471- 285 1.08
486 0.659 0.545 0.523- 290 1.09
487 0.784 0.403 0.637- 292 1.08
488 0.744 0.448 0.739- 293 1.07
489 0.528 0.686 0.926- 299 1.09
490 0.617 0.647 0.846- 298 1.08
491 0.468 0.640 0.686- 300 1.08
492 0.381 0.683 0.765- 301 1.09
493 0.248 0.839 0.773- 305 1.09
494 0.364 0.794 0.784- 304 1.09
495 0.312 0.710 0.979- 306 1.09
496 0.194 0.756 0.967- 307 1.08
497 0.371 0.865 0.986- 311 1.08
498 0.409 0.941 0.747- 312 1.09
499 0.297 0.958 0.802- 313 1.09
500 0.225 0.010 0.859- 318 1.09
501 0.276 0.858 0.010- 320 1.08
502 0.165 0.877 0.068- 321 1.08
503 0.906 0.187 0.065- 327 1.09
504 0.016 0.125 0.063- 326 1.09
505 0.943 0.000 0.899- 328 1.09
506 0.836 0.068 0.895- 329 1.09
507 0.735 0.140 0.181- 333 1.09
508 0.787 0.100 0.074- 332 1.09
509 0.781 0.302 0.993- 334 1.09
510 0.728 0.343 0.103- 335 1.09
511 0.203 0.043 0.655- 280 1.09
512 0.579 0.795 0.863- 535 1.02
513 0.286 0.562 0.552- 7 1.32 8 1.43
514 0.953 0.480 0.926- 16 1.42 17 1.42 15 1.43
515 0.632 0.137 0.667- 84 1.42 35 1.43 206 1.48
516 0.651 0.879 0.194- 43 1.42 45 1.44 44 1.45
517 0.562 0.343 0.466- 380 1.03 63 1.39 64 1.41
518 0.042 0.305 0.424- 73 1.42 72 1.42 71 1.44
519 0.458 0.888 0.240- 92 1.42 91 1.43 140 1.43
520 0.456 0.468 0.508- 101 1.40 100 1.42 99 1.43
521 0.853 0.659 0.696- 119 1.42 168 1.43 120 1.44
522 0.577 0.362 0.039- 127 1.42 128 1.43 129 1.43
523 0.426 0.117 0.017- 424 1.02 147 1.39 148 1.40
524 0.108 0.931 0.367- 156 1.42 157 1.42 155 1.44
525 0.202 0.368 0.936- 176 1.42 224 1.43 175 1.43
526 0.227 0.685 0.362- 183 1.40 184 1.41 185 1.55
527 0.273 0.271 0.695- 203 1.41 252 1.42 204 1.45
528 0.807 0.235 0.760- 212 1.32 213 1.41 211 1.59
529 0.660 0.675 0.043- 468 1.02 231 1.40 232 1.41
530 0.826 0.453 0.489- 239 1.39 241 1.41 240 1.46
531 0.144 0.817 0.862- 308 1.41 260 1.41 259 1.43
532 0.684 0.912 0.633- 268 1.42 269 1.43 267 1.44
533 0.686 0.261 0.203- 336 1.41 288 1.41 287 1.42
534 0.595 0.601 0.720- 295 1.42 297 1.42 296 1.42
535 0.544 0.832 0.869- 512 1.02 315 1.41 316 1.41
536 0.050 0.028 0.977- 323 1.41 325 1.41 324 1.41
537 0.297 0.527 0.664- 8 1.22
538 0.131 0.689 0.436- 185 1.34
539 0.982 0.391 0.851- 16 1.23
540 0.921 0.591 0.959- 15 1.22
541 0.896 0.335 0.165- 22 1.38 23 1.39
542 0.791 0.105 0.772- 36 1.22
543 0.565 0.040 0.665- 35 1.23
544 0.628 0.793 0.114- 44 1.22
545 0.690 0.986 0.234- 43 1.23
546 0.609 0.771 0.456- 51 1.39 50 1.39
547 0.532 0.353 0.351- 64 1.22
548 0.568 0.300 0.576- 63 1.22
549 0.078 0.221 0.502- 72 1.23
550 0.049 0.386 0.336- 71 1.21
551 0.791 0.177 0.425- 79 1.39 78 1.39
552 0.394 0.866 0.338- 92 1.22
553 0.508 0.866 0.133- 91 1.22
554 0.554 0.536 0.498- 100 1.22
555 0.351 0.419 0.476- 99 1.23
556 0.483 0.423 0.782- 106 1.27
557 0.815 0.713 0.797- 120 1.22
558 0.888 0.574 0.621- 119 1.23
559 0.659 0.422 0.102- 128 1.22
560 0.513 0.328 0.945- 127 1.22
561 0.469 0.177 0.233- 135 1.40 134 1.40
562 0.337 0.170 0.078- 148 1.25
563 0.500 0.037 0.971- 147 1.24
564 0.192 0.014 0.386- 156 1.22
565 0.040 0.852 0.306- 155 1.22
566 0.989 0.893 0.621- 162 1.39 163 1.39
567 0.108 0.442 0.949- 176 1.21
568 0.318 0.340 0.931- 175 1.21
569 0.314 0.606 0.371- 184 1.21
570 0.154 0.764 0.310- 183 1.21
571 0.276 0.786 0.612- 190 1.37 191 1.43
572 0.321 0.343 0.779- 204 1.22
573 0.271 0.184 0.612- 203 1.22
574 0.773 0.211 0.649- 212 1.33 83 1.52
575 0.801 0.288 0.870- 211 1.22
576 0.077 0.170 0.775- 218 1.38 219 1.39
577 0.755 0.716 0.101- 232 1.22
578 0.558 0.619 0.017- 231 1.23
579 0.897 0.488 0.398- 240 1.23
580 0.709 0.282 0.498- 286 1.39 82 1.48
581 0.002 0.355 0.686- 246 1.38 247 1.40
582 0.151 0.911 0.787- 260 1.23
583 0.095 0.725 0.921- 259 1.23
584 0.672 0.831 0.719- 268 1.20
585 0.749 0.981 0.559- 267 1.21
586 0.425 0.963 0.530- 275 1.38 274 1.39
587 0.746 0.359 0.235- 288 1.22
588 0.621 0.161 0.212- 287 1.23
589 0.535 0.592 0.617- 296 1.22
590 0.667 0.564 0.808- 295 1.22
591 0.406 0.717 0.896- 303 1.38 302 1.38
592 0.511 0.808 0.981- 316 1.22
593 0.533 0.858 0.753- 315 1.21
594 0.090 0.077 0.877- 324 1.22
595 0.040 0.961 0.075- 323 1.22
596 0.810 0.173 0.968- 330 1.38 331 1.38
LATTYP: Found a simple cubic cell.
ALAT = 19.6812524600
Lattice vectors:
A1 = ( 19.6812524600, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 19.6812524600, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.6812524600)
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 : 7623.5666
direct lattice vectors reciprocal lattice vectors
19.681252460 0.000000000 0.000000000 0.050809775 0.000000000 0.000000000
0.000000000 19.681252460 0.000000000 0.000000000 0.050809775 0.000000000
0.000000000 0.000000000 19.681252460 0.000000000 0.000000000 0.050809775
length of vectors
19.681252460 19.681252460 19.681252460 0.050809775 0.050809775 0.050809775
position of ions in fractional coordinates (direct lattice)
0.167963320 0.563945730 0.550223360
0.185461530 0.531172390 0.611121710
0.142576060 0.530462280 0.666859170
0.103636980 0.590552540 0.540634550
0.059557410 0.587498510 0.596181020
0.078210440 0.561146910 0.659758620
0.232539990 0.586759990 0.519360380
0.260950480 0.533280570 0.613781550
0.036763030 0.566207960 0.721998940
0.028360990 0.505858940 0.758120290
0.998646110 0.508143290 0.821183950
0.010027090 0.626628450 0.749298670
0.980165290 0.628645060 0.813908630
0.976573390 0.568358160 0.850403220
0.947152170 0.551978450 0.917834210
0.979436900 0.451319030 0.865419140
0.936359400 0.442415860 0.985311630
0.934785700 0.371025860 0.983896660
0.924435500 0.334320960 0.043367330
0.923839730 0.475777470 0.047224090
0.911339270 0.438615870 0.106025000
0.912613780 0.367818820 0.104683640
0.929357590 0.275611230 0.184620610
0.995993590 0.277976210 0.209086210
0.023919260 0.219430800 0.237819700
0.891817280 0.215672540 0.188076430
0.920338230 0.157173580 0.216219350
0.986529300 0.159002140 0.241529610
0.622151610 0.057372390 0.767532940
0.682087190 0.070548420 0.803248920
0.696196380 0.039619890 0.866252730
0.575267690 0.015974110 0.800746040
0.586029370 0.990492340 0.865895140
0.647500580 0.000662950 0.901121890
0.605885260 0.076348220 0.695907960
0.731002320 0.119519170 0.776509160
0.655275440 0.981914360 0.975236530
0.650793250 0.915954430 0.005268350
0.654042050 0.909773050 0.076472860
0.663078560 0.038422470 0.018647920
0.666945340 0.032025430 0.088971520
0.664371870 0.967357700 0.116272460
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0.800743120 0.535492430 0.296889580
0.587436330 0.500214390 0.338193010
0.614562080 0.454078040 0.448253410
0.036946020 0.448981760 0.588964600
0.956240460 0.495617190 0.505033910
0.809434370 0.344446970 0.563129370
0.888965530 0.302878390 0.653141100
0.179894580 0.231728710 0.604990580
0.062544450 0.270320850 0.598011780
0.091365840 0.393436140 0.775750120
0.213248590 0.367908810 0.775384740
0.128925810 0.663689810 0.800091890
0.653991450 0.714754230 0.010093050
0.008979780 0.949500080 0.767758010
0.947509590 0.758086880 0.925672900
0.857255570 0.828471640 0.873897620
0.796041540 0.849652480 0.803236010
0.936876550 0.003750610 0.735498520
0.859893320 0.035928090 0.641844880
0.458835240 0.847935410 0.596641290
0.574851030 0.818465900 0.637789030
0.646749360 0.007543160 0.560155760
0.530278180 0.040268380 0.523306620
0.306065180 0.019827260 0.723908940
0.415456870 0.985816660 0.667341520
0.322270640 0.013009000 0.473098430
0.214468520 0.048543740 0.528629470
0.744325270 0.346143710 0.384540350
0.567008520 0.163220390 0.354551380
0.605514410 0.200259650 0.471064100
0.659397490 0.545382580 0.523284970
0.784419710 0.402806930 0.636812780
0.744221110 0.448039940 0.738811990
0.528351030 0.685647170 0.925732110
0.617017240 0.647138930 0.845641960
0.467763790 0.639583060 0.685987940
0.381262610 0.682507970 0.764890750
0.248012250 0.839368500 0.772618040
0.363860600 0.794291490 0.784391380
0.311548210 0.709893090 0.979181850
0.194104120 0.756138870 0.966953100
0.371138480 0.865219170 0.985755190
0.408834250 0.940876110 0.747265110
0.296629410 0.957538090 0.801551310
0.224607830 0.009604340 0.859483730
0.275948710 0.857692330 0.010275480
0.164954730 0.877414600 0.068143680
0.905525460 0.186801550 0.064773770
0.015653720 0.125447510 0.063355470
0.943017260 0.000169340 0.898729450
0.835757350 0.067645270 0.895114070
0.734910650 0.140174580 0.181337610
0.786908580 0.099690880 0.073629140
0.781467510 0.302203570 0.992855260
0.727536680 0.343064060 0.102705090
0.202890560 0.043432550 0.655158800
0.578898890 0.794708400 0.863377620
0.285942720 0.561684370 0.551578550
0.953086220 0.480052530 0.925831500
0.632157730 0.137361700 0.666952160
0.650901980 0.879048290 0.193645780
0.561769740 0.343369910 0.466021610
0.041509820 0.305154850 0.423591790
0.457957520 0.887875130 0.239882440
0.456224140 0.467646330 0.507571920
0.852907340 0.659022340 0.696019020
0.577315520 0.361683190 0.039088160
0.426145760 0.117392840 0.017387300
0.108030850 0.930729040 0.366553740
0.202169030 0.367922700 0.935534410
0.227116960 0.685252530 0.361727710
0.273200470 0.270810880 0.695319980
0.806533620 0.235150330 0.759617990
0.659634670 0.675021060 0.042615830
0.825599250 0.453058630 0.488887140
0.143887670 0.817264710 0.861798280
0.684151560 0.912164870 0.633423740
0.685573360 0.260612020 0.203088900
0.594863280 0.601059320 0.720235750
0.543729820 0.832319670 0.869245700
0.049577490 0.027848850 0.977281430
0.296943340 0.526858590 0.664152710
0.130986660 0.689049020 0.436059920
0.982078090 0.390894340 0.850718740
0.921325230 0.591192290 0.958617040
0.896139060 0.334912130 0.164571310
0.791410310 0.105187060 0.772456270
0.565269550 0.040067650 0.665311810
0.627706550 0.792887510 0.113771190
0.689913820 0.986265010 0.234231120
0.609215290 0.770801020 0.455822900
0.532323690 0.352865410 0.351317220
0.568267490 0.299591930 0.576134320
0.078155250 0.220950310 0.502400310
0.049215290 0.385855780 0.335741620
0.791210380 0.177410020 0.425322100
0.394236650 0.865980520 0.337966570
0.508002550 0.866114370 0.132765930
0.554141180 0.535850580 0.497941640
0.351023620 0.419020320 0.475589860
0.483123090 0.423151450 0.781944220
0.815257440 0.712552090 0.796535600
0.888010500 0.573565310 0.620774980
0.659476490 0.421637240 0.102447100
0.512570990 0.327936330 0.944774670
0.469139420 0.176693750 0.232643110
0.336836840 0.170422010 0.078493750
0.499644450 0.036872990 0.971306850
0.191901760 0.014031730 0.386167450
0.039962960 0.852458490 0.305591450
0.989083080 0.892846260 0.621213620
0.107806790 0.441739500 0.949281430
0.318419090 0.340386940 0.931484660
0.314001970 0.606013200 0.371291260
0.153946070 0.763954760 0.310001750
0.276181930 0.786004560 0.611995200
0.320788060 0.342760810 0.778951570
0.271364020 0.184009010 0.611700910
0.772902040 0.210665510 0.649095650
0.801112740 0.288337330 0.870412790
0.076784060 0.169546450 0.775338730
0.754524710 0.716137320 0.101338350
0.557653130 0.618514140 0.017301900
0.897231780 0.488327580 0.398129750
0.708692930 0.282057330 0.497793670
0.001957650 0.354669130 0.685575460
0.151008900 0.910596330 0.787113070
0.095083520 0.724616120 0.921175440
0.671781580 0.831155190 0.719349060
0.748554480 0.981458700 0.558899740
0.425041570 0.963158790 0.529736370
0.745528570 0.358934780 0.234862770
0.620626650 0.160775800 0.211523970
0.535477340 0.592019610 0.617483220
0.667031970 0.563699910 0.807549450
0.405886880 0.717090220 0.896349220
0.510679160 0.807908860 0.980807030
0.532569900 0.857576080 0.753436140
0.090053330 0.077174690 0.877206160
0.039817480 0.960848000 0.074943270
0.810415740 0.173435230 0.967529020
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
407 407
408 408
409 409
410 410
411 411
412 412
413 413
414 414
415 415
416 416
417 417
418 418
419 419
420 420
421 421
422 422
423 423
424 424
425 425
426 426
427 427
428 428
429 429
430 430
431 431
432 432
433 433
434 434
435 435
436 436
437 437
438 438
439 439
440 440
441 441
442 442
443 443
444 444
445 445
446 446
447 447
448 448
449 449
450 450
451 451
452 452
453 453
454 454
455 455
456 456
457 457
458 458
459 459
460 460
461 461
462 462
463 463
464 464
465 465
466 466
467 467
468 468
469 469
470 470
471 471
472 472
473 473
474 474
475 475
476 476
477 477
478 478
479 479
480 480
481 481
482 482
483 483
484 484
485 485
486 486
487 487
488 488
489 489
490 490
491 491
492 492
493 493
494 494
495 495
496 496
497 497
498 498
499 499
500 500
501 501
502 502
503 503
504 504
505 505
506 506
507 507
508 508
509 509
510 510
511 511
512 512
513 513
514 514
515 515
516 516
517 517
518 518
519 519
520 520
521 521
522 522
523 523
524 524
525 525
526 526
527 527
528 528
529 529
530 530
531 531
532 532
533 533
534 534
535 535
536 536
537 537
538 538
539 539
540 540
541 541
542 542
543 543
544 544
545 545
546 546
547 547
548 548
549 549
550 550
551 551
552 552
553 553
554 554
555 555
556 556
557 557
558 558
559 559
560 560
561 561
562 562
563 563
564 564
565 565
566 566
567 567
568 568
569 569
570 570
571 571
572 572
573 573
574 574
575 575
576 576
577 577
578 578
579 579
580 580
581 581
582 582
583 583
584 584
585 585
586 586
587 587
588 588
589 589
590 590
591 591
592 592
593 593
594 594
595 595
596 596
----------------------------------------------------------------------------------------
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)
0.050809775 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050809775 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.050809775 0.000000000 0.000000000 1.000000000
Length of vectors
0.050809775 0.050809775 0.050809775
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= 1299
number of dos NEDOS = 301 number of ions NIONS = 596
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 884736
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 1705
dimension x,y,z NGX = 96 NGY = 96 NGZ = 96
dimension x,y,z NGXF= 192 NGYF= 192 NGZF= 192
support grid NGXF= 192 NGYF= 192 NGZF= 192
ions per type = 336 176 24 60
NGX,Y,Z is equivalent to a cutoff of 8.11, 8.11, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.22, 16.22, 16.22 a.u.
SYSTEM = Optical_BPDAODA3_4Nmol_geo1430
POSCAR = Optical_BPDAODA3_4Nmol_geo1430
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.10 32.10 32.10*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 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= -0.885E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 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 = 2000.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.79 86.32
Fermi-wavevector in a.u.,A,eV,Ry = 1.048010 1.980452 14.943619 1.098325
Thomas-Fermi vector in A = 2.182914
Write flags
LWAVE = T 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
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
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 299
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7623.57
direct lattice vectors reciprocal lattice vectors
19.681252460 0.000000000 0.000000000 0.050809775 0.000000000 0.000000000
0.000000000 19.681252460 0.000000000 0.000000000 0.050809775 0.000000000
0.000000000 0.000000000 19.681252460 0.000000000 0.000000000 0.050809775
length of vectors
19.681252460 19.681252460 19.681252460 0.050809775 0.050809775 0.050809775
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)
0.16796332 0.56394573 0.55022336
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position of ions in cartesian coordinates (Angst):
3.30572850 11.09915829 10.82908486
3.65011519 10.45413791 12.02764066
2.80607543 10.44016205 13.12462368
2.03970557 11.62281363 10.64036507
1.17216442 11.56270650 11.73358917
1.53927941 11.04407400 12.98487596
4.57667825 11.54817150 10.22166276
5.13583228 10.49562953 12.07998964
0.72354247 11.14368181 14.20984341
0.55817980 9.95593751 14.92075682
19.65460621 10.00089638 16.16192864
0.19734569 12.33283272 14.74713629
19.29088053 12.37252213 16.01874123
19.22018743 11.18600043 16.73700047
18.64114098 10.86362723 18.06412680
19.27654490 8.88252377 17.03253258
18.42872574 8.70729823 19.39216694
18.39775336 7.30225362 19.36431856
18.19404846 6.57985522 0.85352337
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18.29092135 5.42437420 3.63356483
19.60240129 5.47091997 4.11507848
0.47076099 4.31867297 4.68058956
17.55208104 4.24470571 3.70157970
18.11340905 3.09337291 4.25546761
19.41613221 3.12936126 4.75360523
12.24472290 1.12916049 15.10600956
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13.70201672 0.77976906 17.04893867
11.32198864 0.31439049 15.75968497
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12.74362238 0.01304769 17.73520741
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14.38704121 2.35228696 15.28267282
12.89664137 19.32530441 19.19387636
12.80842625 18.02713038 0.10368773
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2.88400040 6.19584977 7.25108532
1.48099712 6.72431344 7.27469849
1.75832939 5.17774094 9.01025274
19.11367230 5.69712014 8.40762597
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16.71098933 4.28850712 8.43304234
14.82092269 3.30906763 9.52497653
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13.10478714 2.96617002 11.89441728
9.06433918 15.26059655 3.93180922
8.63404028 15.21606890 5.25954705
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8.84934511 11.52873882 5.95992706
9.46960707 11.54616047 7.22403363
9.23204175 10.49025517 8.08307917
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7.83063030 9.36564853 6.49681273
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7.92731603 8.86828104 9.08149867
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10.48045391 8.33113656 13.22748775
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9.34451677 8.41152837 14.13016426
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16.80206865 10.80033311 14.50573392
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5.15983061 18.22161815 3.69100398
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3.24290969 16.77282802 4.07149671
2.91310307 17.57688925 5.15368672
1.79439253 17.45068499 6.11157111
3.27330797 19.09002941 6.89877417
1.48482473 18.26444180 8.48285284
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19.30421320 17.56607401 9.83604050
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11.54244779 11.45826498 12.81000784
10.78652277 12.55703899 14.97166061
11.13587524 12.90756072 16.28980049
10.17159306 13.39522594 17.15817927
9.48660891 12.82401833 14.51837047
8.53608629 13.35194234 15.38274155
8.87657846 13.64232289 16.70098515
6.75360564 14.63958573 17.34021570
6.42440619 15.38699172 16.20556788
5.13723516 15.91815763 16.07862675
5.81074375 14.47869109 18.36412735
4.53771154 14.98935229 18.22834088
4.17445072 15.66851295 17.05924555
8.88069617 17.63043191 16.47616739
8.67811389 17.23758210 17.79125372
7.46233778 17.45039706 18.41646629
7.89504291 18.28342496 15.75764678
6.67270979 18.50274713 16.38581371
6.43730174 18.12445043 17.72573975
10.10773861 16.97659433 15.97926004
9.85024151 16.43219081 18.22824700
5.13665043 18.37870919 18.37045349
4.23657656 19.32700664 17.83987881
3.05555046 19.54747859 18.52442091
4.76696191 17.65044223 19.51715569
3.55707207 17.84575012 0.48030325
2.72783301 18.83298654 19.67391982
1.40521800 19.27165017 0.48795965
1.91803055 0.76202011 18.20617113
19.39986133 1.18572500 19.29170045
19.19740776 2.19796527 0.54495755
17.99949947 2.89485126 0.53600277
18.40111334 0.81398157 18.39602180
17.21161997 1.53050984 18.36716830
17.04422364 2.59964114 19.23789623
15.38401965 3.90306908 0.52074567
15.16125641 2.99795308 1.55555463
14.56929571 3.43436242 2.71704611
15.10276609 5.25466040 0.65426092
14.50174709 5.69773066 1.83139978
14.17174464 4.77016897 2.81570173
3.18734046 10.14050416 14.11063475
1.84468246 12.22655612 9.73896902
0.21336052 12.03742185 11.61368055
0.86301308 9.02574070 14.47190716
0.27373139 13.25533199 14.17671829
18.88233197 13.30306297 16.41681995
18.18739679 5.49356856 0.79892974
18.52696275 6.76992790 18.42638210
18.17732195 10.44891017 0.96462404
17.73246444 9.13960737 3.02941533
1.48052910 4.35624232 5.09240540
0.46144468 6.41914519 4.10662086
16.53288403 4.24563151 3.32767999
17.52652395 2.17195847 4.29348431
14.66577419 0.98011338 17.51146700
10.42851154 0.07126030 15.19219770
10.71407175 18.97393442 17.51971344
12.70777160 17.12486422 19.17080068
13.09448578 1.74459660 19.60013303
13.15863111 1.50528753 2.40397819
12.42018836 13.73088301 6.81735873
12.75922568 14.58403342 4.50940812
12.10764869 18.59005474 5.97266024
11.84127927 17.72070292 8.27821072
7.48842981 15.51122136 8.38871288
9.73408020 16.41099233 8.18827566
11.34656167 13.32969190 10.72146206
9.01627205 12.35700032 10.87167253
7.92367519 5.39325263 6.78305136
8.03183214 5.84922710 11.76051883
5.89559770 5.39576514 10.60520018
4.27916778 4.30709508 9.73205657
6.03510295 5.87302803 6.09358028
3.84392751 6.71816679 5.35949495
16.29036554 5.24567492 6.55662701
18.42117011 6.52740881 6.50961342
19.31201957 5.00523674 10.43877197
17.30470993 3.56592450 10.36786435
12.09549217 1.65239052 10.56631298
13.93751235 1.50528674 8.89999659
15.66007540 4.87273723 10.70015986
13.46981317 5.06646944 12.02419762
0.17390551 2.23592214 5.19880599
12.04673246 7.02011145 9.08461166
8.34748361 13.88881011 6.96636805
9.47879172 14.16395992 2.10686607
9.10266547 11.94943740 3.18796908
10.09703162 12.37075653 7.53614700
7.90717797 10.21774166 4.51486987
7.18157408 8.53540473 6.23869035
11.43493738 8.04828094 13.66898272
11.23925731 8.61780797 11.22760778
6.97552967 8.93468716 11.67034012
7.18516591 8.69481737 14.16202624
6.18328467 1.04685507 16.84969000
7.74379740 2.06098533 15.24627509
8.04534981 5.50669064 17.82255655
6.37793383 4.54578242 19.34946059
15.13535766 11.61381753 17.36742011
17.48303290 8.84798199 13.91677717
16.49557192 7.75616608 15.93538896
14.81460264 9.49402993 19.61116339
14.29014214 7.62587245 15.77158130
12.01080138 6.88977216 16.34003433
9.67629938 3.01247863 1.86445130
10.59534755 4.58119490 0.29182535
10.96047729 7.50309490 3.42185518
9.97253294 5.89888782 5.02876744
10.50755637 18.96577398 3.13720601
10.72650676 1.70630909 3.05423083
8.03508407 2.04949030 6.39168237
7.94160068 19.26958088 6.57116240
5.34429965 1.08335553 2.87331919
8.94778149 17.89779916 0.90629196
7.17954219 16.86944231 2.34387421
5.45260282 0.16476495 5.11462297
4.74967154 16.42025059 2.56899979
2.61756899 15.93459206 3.79526856
18.30518475 17.14371886 9.93297126
19.28614482 17.51551957 7.69995918
3.20008722 19.00322544 9.56809678
2.20694701 18.62891026 11.80999592
15.65733773 15.42905134 13.48013520
16.94491440 17.47539166 12.78459934
0.52791319 15.08570993 11.48259199
18.91588870 13.06463266 12.09744120
5.40171635 2.28533291 18.85936237
8.61437989 3.07505655 19.38911950
2.88686776 10.39320573 1.17458364
7.52903853 8.52874716 0.64814025
7.07501073 10.34345015 2.32537206
6.15528927 10.69599846 4.33069664
2.97974379 12.24441962 1.85078149
2.30634737 13.82091097 3.69694103
5.83815285 13.05826991 11.31423915
7.22875280 13.19297588 9.61581732
3.43902431 15.73154924 8.00619888
4.38510547 16.87870273 10.14593579
4.90669270 12.37972901 15.41780823
6.25684945 13.46386726 13.60161537
2.86740950 15.91452998 12.52672514
1.52580858 14.82354954 14.31471536
9.05057785 5.61093004 15.75238322
8.13332836 2.82491039 11.76831319
10.43081385 3.10169827 12.64319525
12.35754608 4.70493861 13.59094950
10.62127740 4.00916323 17.17746453
12.84199519 4.31876567 18.06997056
0.20584622 3.34176153 12.99046367
17.47183683 3.98792283 12.79139154
17.09736459 3.84773839 17.05677142
19.42108283 3.03468046 17.24114165
5.19046428 5.16879463 17.04182292
3.97952169 3.43643013 15.71466765
0.24569741 5.23786166 16.89530485
1.40346736 6.81595073 18.24131791
14.78218171 12.32116351 4.55187653
10.80145612 10.11412518 2.40806835
11.69623061 9.28779185 4.60369589
15.75962750 10.53916171 5.84315878
11.56148271 9.84484569 6.65606201
12.09535145 8.93682454 8.82218853
0.72714395 8.83652337 11.59156098
18.82000991 9.75436704 9.93969988
15.93068219 6.77914778 11.08309130
17.49595502 5.96102606 12.85463488
3.54055065 4.56071124 11.90697234
1.23095311 5.32025289 11.76962082
1.79819416 7.74331600 15.26773396
4.19699934 7.24090617 15.26054282
2.53742142 13.06224671 15.74681048
12.87137083 14.06725845 0.19864387
0.17673332 18.68735079 15.11043922
18.64817545 14.92009927 18.21840204
16.87186330 16.30535950 17.19939968
15.66709452 16.72222496 15.80869070
18.43890390 0.07381670 14.47553206
16.92377752 0.70710981 12.63231112
9.03045220 16.68843087 11.74264786
11.31378825 16.10843401 12.55248692
12.72883743 0.14845884 11.02456693
10.43653873 0.79253215 10.29932970
6.02374608 0.39022531 14.24743461
8.17671154 19.40210656 13.13411693
6.34268983 0.25603341 9.31116964
4.22100909 0.95540160 10.40409006
14.64925355 6.81254174 7.56823571
11.15943783 3.21238170 6.97801522
11.91728197 3.94136073 9.27113148
12.97776847 10.73381224 10.29890360
15.43836235 7.92774488 12.53327309
14.64720355 8.81798717 14.54074530
10.39861001 13.49439505 18.21956737
12.14367207 12.73650466 16.64329291
9.20617724 12.58779567 13.50110183
7.50372568 13.43261166 15.05400796
4.88119171 16.51982336 15.20609070
7.16123233 15.63265134 15.43780478
6.13165897 13.97158512 19.27152519
3.82021219 14.88176000 19.03084808
7.30447012 17.02859692 19.40089676
8.04637009 18.51762025 14.70711328
5.83803831 18.84554889 15.77553369
4.42056341 0.18902544 16.91571628
5.43101623 16.88045928 0.20223432
3.24651569 17.26861825 1.34115297
17.82187519 3.67648847 1.27482892
0.30808482 2.46896411 1.24691500
18.55976077 0.00333282 17.68812120
16.44875140 1.33134364 17.61696599
14.46396204 2.75881130 3.56895128
15.48734643 1.96204138 1.44911369
15.38025935 5.94774476 19.54063503
14.31883307 6.75193037 2.02136481
3.99314033 0.85480698 12.89434574
11.39345520 15.64085665 16.99235291
5.62771086 11.05465189 10.85575669
18.75793051 9.44803504 18.22152349
12.44165588 2.70345030 13.12645384
12.81056620 17.30077132 3.81119148
11.05633208 6.75794989 9.17188896
0.81696525 6.00582964 8.33681696
9.01317757 17.47449459 4.72118686
8.97906248 9.20386548 9.98965110
16.78628468 12.97038505 13.69852605
11.36229250 7.11837817 0.76930395
8.38708229 2.31043812 0.34220384
2.12618243 18.31791321 7.21423670
3.97893972 7.24117954 18.41248891
4.46994623 13.48662804 7.11925438
5.37692742 5.32989730 13.68476807
15.87359179 4.62805301 14.95023343
12.98243647 13.28525990 0.83873291
16.24882727 8.91676128 9.62191123
2.83188956 16.08479308 16.96126952
13.46495957 17.95254709 12.46657254
13.49294238 5.12917096 3.99704391
11.70765439 11.82960022 14.17514163
10.70128386 16.38109355 17.10784407
0.97574710 0.54810025 19.23412255
5.84421684 10.36923692 13.07135716
2.57798152 13.56134772 8.58220537
19.32852682 7.69329019 16.74321029
18.13283445 11.63540471 18.86678398
17.63713908 6.59149018 3.23896950
15.57594611 2.07021308 15.20290686
11.12521272 0.78858154 13.09416970
12.35405108 15.60501926 2.23915951
13.57836807 19.41093065 4.60996181
11.99011992 15.17032947 8.97116557
10.47679693 6.94483322 6.91436290
11.18421594 5.89634441 11.33904500
1.53819321 4.34857883 9.88786734
0.96861855 7.59412502 6.60781558
15.57201124 3.49165139 8.37087163
7.75907104 17.04358124 6.65160539
9.99812644 17.04621558 2.61299979
10.90619246 10.54621055 9.80011513
6.90858448 8.24684470 9.36020410
9.50846750 8.32815052 15.38964160
16.04528750 14.02391757 15.67681824
17.47715884 11.28848367 12.21762910
12.97932329 8.29834897 2.01628724
10.08803906 6.45419770 18.59434880
9.23325136 3.47755430 4.57870778
6.62937089 3.35411860 1.54485531
9.83362856 0.72570663 19.11653533
3.77686699 0.27616202 7.60025908
0.78652110 16.77745075 6.01442248
19.46639380 17.57233265 12.22626209
2.12177265 8.69398662 18.68304748
6.26688650 6.69924130 18.33278476
6.17995204 11.92709878 7.30747702
3.02985147 15.03558650 6.10122270
5.43560629 15.46955418 12.04483204
6.31351080 6.74596204 15.33074250
5.34078379 3.62152778 12.03904004
15.21168018 4.14616109 12.77501536
15.76690208 5.67483979 17.13081386
1.51120647 3.33688649 15.25963729
14.84999130 14.09447939 1.99446565
10.97531204 12.17313294 0.34052306
17.65864518 9.61089839 7.83569212
13.94796447 5.55124152 9.79720289
0.03852900 6.98033269 13.49298371
2.97204428 17.92167626 15.49137105
1.87136276 14.26135279 18.12988639
13.22150287 16.35817513 14.15769046
14.73248970 19.31633645 10.99984688
8.36535045 18.95617131 10.42587524
14.67293600 7.06428602 4.62239347
12.21470978 3.16426911 4.16305665
10.53886472 11.65168741 12.15284314
13.12802460 11.09432024 15.89358460
7.98836216 14.11323366 17.64127529
10.05080547 15.90065824 19.30351077
10.48164265 16.87817133 14.82856688
1.77236232 1.51889456 17.26451589
0.78365788 18.91069206 1.47497742
15.94999678 3.41342255 19.04218290
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 69373
maximum and minimum number of plane-waves per node : 69373 69373
maximum number of plane-waves: 69373
maximum index in each direction:
IXMAX= 32 IYMAX= 32 IZMAX= 32
IXMIN= 0 IYMIN= -32 IZMIN= -32
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 140 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1495845. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 679320. kBytes
fftplans : 83504. kBytes
grid : 206782. kBytes
one-center: 915. kBytes
wavefun : 495324. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 65 NGZ = 65
(NGX =192 NGY =192 NGZ =192)
gives a total of 274625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 2000.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 500 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.090
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) : 0.1415782E+05 (-0.9521514E+05)
number of electron 2000.0000000 magnetization
augmentation part 2000.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -89181.75364376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6970.78172748
PAW double counting = 62550.35058454 -62879.73728443
entropy T*S EENTRO = -0.07778536
eigenvalues EBANDS = -4880.66322553
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14157.81951431 eV
energy without entropy = 14157.89729967 energy(sigma->0) = 14157.84544276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) :-0.1707572E+05 (-0.1642333E+05)
number of electron 2000.0000000 magnetization
augmentation part 2000.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -89181.75364376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6970.78172748
PAW double counting = 62550.35058454 -62879.73728443
entropy T*S EENTRO = 0.03469231
eigenvalues EBANDS = -21956.49676360
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2917.90154609 eV
energy without entropy = -2917.93623840 energy(sigma->0) = -2917.91311019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3054
total energy-change (2. order) :-0.1614001E+04 (-0.1593180E+04)
number of electron 2000.0000000 magnetization
augmentation part 2000.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -89181.75364376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6970.78172748
PAW double counting = 62550.35058454 -62879.73728443
entropy T*S EENTRO = 0.03083461
eigenvalues EBANDS = -23570.49427072
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4531.90291091 eV
energy without entropy = -4531.93374552 energy(sigma->0) = -4531.91318911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3189
total energy-change (2. order) :-0.4785311E+02 (-0.4758047E+02)
number of electron 2000.0000000 magnetization
augmentation part 2000.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -89181.75364376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6970.78172748
PAW double counting = 62550.35058454 -62879.73728443
entropy T*S EENTRO = 0.03146880
eigenvalues EBANDS = -23618.34801422
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4579.75602022 eV
energy without entropy = -4579.78748903 energy(sigma->0) = -4579.76650983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3279
total energy-change (2. order) :-0.1591266E+01 (-0.1578902E+01)
number of electron 2000.0000043 magnetization
augmentation part 88.0496591 magnetization
Broyden mixing:
rms(total) = 0.10749E+02 rms(broyden)= 0.10741E+02
rms(prec ) = 0.11593E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -89181.75364376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6970.78172748
PAW double counting = 62550.35058454 -62879.73728443
entropy T*S EENTRO = 0.03321521
eigenvalues EBANDS = -23619.94102677
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4581.34728636 eV
energy without entropy = -4581.38050157 energy(sigma->0) = -4581.35835810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2910
total energy-change (2. order) : 0.2734210E+03 (-0.4962091E+02)
number of electron 2000.0000051 magnetization
augmentation part 79.7121185 magnetization
Broyden mixing:
rms(total) = 0.60075E+01 rms(broyden)= 0.60048E+01
rms(prec ) = 0.63942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
1.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -91969.61676357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.36029953
PAW double counting = 101757.09240507 -102127.38543757
entropy T*S EENTRO = -0.06342157
eigenvalues EBANDS = -20682.23255290
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4307.92632965 eV
energy without entropy = -4307.86290807 energy(sigma->0) = -4307.90518912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) : 0.4643292E+02 (-0.2499351E+02)
number of electron 2000.0000049 magnetization
augmentation part 80.2094768 magnetization
Broyden mixing:
rms(total) = 0.32223E+01 rms(broyden)= 0.32200E+01
rms(prec ) = 0.34272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
0.7640 1.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -93553.90419197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7225.29228029
PAW double counting = 142533.29574022 -142914.61385231
entropy T*S EENTRO = 0.01369199
eigenvalues EBANDS = -19130.49622391
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4261.49341432 eV
energy without entropy = -4261.50710632 energy(sigma->0) = -4261.49797832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) : 0.1523243E+02 (-0.5009111E+01)
number of electron 2000.0000046 magnetization
augmentation part 79.2852448 magnetization
Broyden mixing:
rms(total) = 0.16213E+01 rms(broyden)= 0.16207E+01
rms(prec ) = 0.17400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
2.2470 1.0196 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94330.42151763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7272.96060388
PAW double counting = 168735.57301788 -169122.86184505
entropy T*S EENTRO = 0.04187480
eigenvalues EBANDS = -18380.47226029
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4246.26098504 eV
energy without entropy = -4246.30285984 energy(sigma->0) = -4246.27494331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) :-0.2044324E+01 (-0.4086345E+01)
number of electron 2000.0000044 magnetization
augmentation part 78.0895546 magnetization
Broyden mixing:
rms(total) = 0.20745E+01 rms(broyden)= 0.20689E+01
rms(prec ) = 0.24431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
2.2996 1.1749 0.6957 0.6957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94629.00465044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7292.43383218
PAW double counting = 184294.87053594 -184681.62851128
entropy T*S EENTRO = 0.09003059
eigenvalues EBANDS = -18103.98568771
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4248.30530935 eV
energy without entropy = -4248.39533994 energy(sigma->0) = -4248.33531955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3261
total energy-change (2. order) : 0.2194903E+01 (-0.3389366E+01)
number of electron 2000.0000049 magnetization
augmentation part 78.4196154 magnetization
Broyden mixing:
rms(total) = 0.96752E+00 rms(broyden)= 0.95958E+00
rms(prec ) = 0.11723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
2.3087 1.3852 0.7869 0.7869 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94628.92246779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7292.38441558
PAW double counting = 185807.10971599 -186193.28139347
entropy T*S EENTRO = -0.08617858
eigenvalues EBANDS = -18102.23363897
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4246.11040587 eV
energy without entropy = -4246.02422729 energy(sigma->0) = -4246.08167968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) :-0.6228219E+00 (-0.9183538E+00)
number of electron 2000.0000047 magnetization
augmentation part 78.7603165 magnetization
Broyden mixing:
rms(total) = 0.76147E+00 rms(broyden)= 0.75831E+00
rms(prec ) = 0.91496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
2.3294 1.6746 0.8331 0.6473 0.6473 0.2936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94631.51207149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7291.53363190
PAW double counting = 187295.43734357 -187680.37338813
entropy T*S EENTRO = 0.05493373
eigenvalues EBANDS = -18100.79281875
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4246.73322781 eV
energy without entropy = -4246.78816154 energy(sigma->0) = -4246.75153905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) : 0.1718820E+01 (-0.1167315E+00)
number of electron 2000.0000046 magnetization
augmentation part 78.7272644 magnetization
Broyden mixing:
rms(total) = 0.47701E+00 rms(broyden)= 0.47681E+00
rms(prec ) = 0.58803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
2.3238 1.7169 0.9148 0.9148 0.6223 0.6223 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94650.24837978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7291.99047055
PAW double counting = 188478.54557684 -188862.65955240
entropy T*S EENTRO = -0.04885047
eigenvalues EBANDS = -18081.51281407
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4245.01440796 eV
energy without entropy = -4244.96555749 energy(sigma->0) = -4244.99812447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2991
total energy-change (2. order) : 0.4651992E+00 (-0.1178311E+00)
number of electron 2000.0000048 magnetization
augmentation part 78.6657203 magnetization
Broyden mixing:
rms(total) = 0.32408E+00 rms(broyden)= 0.32381E+00
rms(prec ) = 0.43088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
2.3099 1.7111 0.9742 0.9742 0.6555 0.6555 0.3133 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94667.27554632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7292.48401556
PAW double counting = 188648.51341048 -189032.43781484
entropy T*S EENTRO = 0.03850069
eigenvalues EBANDS = -18064.79091570
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.54920876 eV
energy without entropy = -4244.58770946 energy(sigma->0) = -4244.56204233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) : 0.1710916E+00 (-0.3672725E-01)
number of electron 2000.0000047 magnetization
augmentation part 78.6532561 magnetization
Broyden mixing:
rms(total) = 0.23486E+00 rms(broyden)= 0.23365E+00
rms(prec ) = 0.28097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
2.3077 1.6919 0.9786 0.9786 0.6575 0.6575 0.3327 0.3327 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94682.21889578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7292.75876463
PAW double counting = 188642.49937909 -189026.30863405
entropy T*S EENTRO = -0.05313712
eigenvalues EBANDS = -18049.97473532
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.37811718 eV
energy without entropy = -4244.32498006 energy(sigma->0) = -4244.36040480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) : 0.2685153E-01 (-0.1425468E-01)
number of electron 2000.0000047 magnetization
augmentation part 78.6530303 magnetization
Broyden mixing:
rms(total) = 0.21330E+00 rms(broyden)= 0.21322E+00
rms(prec ) = 0.27442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0196
2.1525 1.7333 1.4170 1.4170 0.7873 0.7873 0.6614 0.6614 0.2896 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94687.56838767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7292.90252762
PAW double counting = 188609.91326191 -188993.72813322
entropy T*S EENTRO = -0.03304468
eigenvalues EBANDS = -18044.75663098
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.35126565 eV
energy without entropy = -4244.31822097 energy(sigma->0) = -4244.34025075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) : 0.1624063E+00 (-0.2545299E-01)
number of electron 2000.0000048 magnetization
augmentation part 78.6248327 magnetization
Broyden mixing:
rms(total) = 0.14350E+00 rms(broyden)= 0.14223E+00
rms(prec ) = 0.16514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0323
2.1437 2.1437 1.4491 1.4491 0.9102 0.9102 0.6589 0.6589 0.4733 0.2998
0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94723.93415548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7293.65868748
PAW double counting = 188415.95346669 -188799.63872965
entropy T*S EENTRO = -0.09837211
eigenvalues EBANDS = -18009.04889768
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.18885939 eV
energy without entropy = -4244.09048728 energy(sigma->0) = -4244.15606869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) : 0.2084182E-01 (-0.7838319E-02)
number of electron 2000.0000047 magnetization
augmentation part 78.6161084 magnetization
Broyden mixing:
rms(total) = 0.10698E+00 rms(broyden)= 0.10690E+00
rms(prec ) = 0.12811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0371
2.3792 2.3792 1.3081 1.3081 0.9658 0.9658 0.6700 0.6700 0.6161 0.6161
0.2951 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94735.29711310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7293.94738402
PAW double counting = 188490.56161014 -188874.18202529
entropy T*S EENTRO = -0.08618128
eigenvalues EBANDS = -17998.03083344
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.16801757 eV
energy without entropy = -4244.08183630 energy(sigma->0) = -4244.13929048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) : 0.3989690E-02 (-0.1630047E-02)
number of electron 2000.0000048 magnetization
augmentation part 78.6123466 magnetization
Broyden mixing:
rms(total) = 0.11720E+00 rms(broyden)= 0.11704E+00
rms(prec ) = 0.14255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
2.4129 2.4129 1.8126 1.8126 1.3272 0.9339 0.9339 0.6658 0.6658 0.6551
0.3902 0.2956 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94746.26402085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.15216304
PAW double counting = 188464.97448711 -188848.55236872
entropy T*S EENTRO = -0.10817416
eigenvalues EBANDS = -17987.28525567
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.16402788 eV
energy without entropy = -4244.05585372 energy(sigma->0) = -4244.12796983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3108
total energy-change (2. order) : 0.2102291E-02 (-0.1266632E-01)
number of electron 2000.0000047 magnetization
augmentation part 78.6237650 magnetization
Broyden mixing:
rms(total) = 0.83333E-01 rms(broyden)= 0.82219E-01
rms(prec ) = 0.10676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.5338 2.5338 1.5956 1.5956 1.5027 1.0226 0.8959 0.8959 0.6614 0.6614
0.5863 0.2947 0.2690 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94754.27264035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.26113098
PAW double counting = 188445.97822254 -188829.55214649
entropy T*S EENTRO = -0.06810292
eigenvalues EBANDS = -17979.42753072
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.16192559 eV
energy without entropy = -4244.09382267 energy(sigma->0) = -4244.13922462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2973
total energy-change (2. order) : 0.5238841E-02 (-0.2884211E-02)
number of electron 2000.0000048 magnetization
augmentation part 78.6143102 magnetization
Broyden mixing:
rms(total) = 0.29393E-01 rms(broyden)= 0.28980E-01
rms(prec ) = 0.36765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
2.6482 2.6482 1.6629 1.6629 1.6192 0.9879 0.8701 0.8701 0.6595 0.6595
0.6287 0.6287 0.2951 0.2687 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94758.80595884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.38303934
PAW double counting = 188478.48599211 -188862.05699485
entropy T*S EENTRO = -0.09322568
eigenvalues EBANDS = -17974.98868020
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.15668675 eV
energy without entropy = -4244.06346107 energy(sigma->0) = -4244.12561152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2982
total energy-change (2. order) :-0.2096059E-02 (-0.1054966E-02)
number of electron 2000.0000048 magnetization
augmentation part 78.6144068 magnetization
Broyden mixing:
rms(total) = 0.22742E-01 rms(broyden)= 0.22656E-01
rms(prec ) = 0.28895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
3.6581 2.4484 1.7074 1.7074 1.7043 1.0219 1.0219 0.6622 0.6622 0.8696
0.8696 0.7597 0.6551 0.2950 0.2687 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94764.23170590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.45972441
PAW double counting = 188463.19590993 -188846.76886489
entropy T*S EENTRO = -0.09213959
eigenvalues EBANDS = -17969.64084814
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.15878281 eV
energy without entropy = -4244.06664322 energy(sigma->0) = -4244.12806961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3243
total energy-change (2. order) :-0.2025085E-02 (-0.7401421E-03)
number of electron 2000.0000048 magnetization
augmentation part 78.6090525 magnetization
Broyden mixing:
rms(total) = 0.17530E-01 rms(broyden)= 0.17190E-01
rms(prec ) = 0.21853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
3.9914 2.3750 1.7815 1.6378 1.6378 1.2466 1.2466 0.9418 0.8870 0.8870
0.6621 0.6621 0.5886 0.5886 0.2950 0.2687 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94768.77702650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.51956412
PAW double counting = 188452.57061875 -188836.14083824
entropy T*S EENTRO = -0.09703544
eigenvalues EBANDS = -17965.15523195
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.16080789 eV
energy without entropy = -4244.06377246 energy(sigma->0) = -4244.12846275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2991
total energy-change (2. order) :-0.7072750E-03 (-0.2183761E-03)
number of electron 2000.0000048 magnetization
augmentation part 78.6109329 magnetization
Broyden mixing:
rms(total) = 0.57274E-02 rms(broyden)= 0.56478E-02
rms(prec ) = 0.68927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
4.3184 2.3364 1.9533 1.9533 1.8007 1.2456 1.2456 0.9673 0.9673 0.6624
0.6624 0.8372 0.7231 0.6348 0.6348 0.2950 0.2687 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94769.93545438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.52340921
PAW double counting = 188453.90074747 -188837.46995100
entropy T*S EENTRO = -0.09264610
eigenvalues EBANDS = -17964.00676173
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.16151517 eV
energy without entropy = -4244.06886907 energy(sigma->0) = -4244.13063314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2964
total energy-change (2. order) :-0.7374341E-03 (-0.3072530E-04)
number of electron 2000.0000048 magnetization
augmentation part 78.6107999 magnetization
Broyden mixing:
rms(total) = 0.42481E-02 rms(broyden)= 0.42389E-02
rms(prec ) = 0.55683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
4.8741 2.5275 2.3410 1.6203 1.6203 1.5288 1.0993 1.0993 0.6622 0.6622
0.9557 0.9557 0.8881 0.8881 0.6159 0.6159 0.2950 0.2687 0.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94771.26535777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.52711469
PAW double counting = 188451.79376143 -188835.36536653
entropy T*S EENTRO = -0.09437089
eigenvalues EBANDS = -17962.67717491
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.16225260 eV
energy without entropy = -4244.06788171 energy(sigma->0) = -4244.13079564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2991
total energy-change (2. order) :-0.3995819E-03 (-0.2096493E-04)
number of electron 2000.0000048 magnetization
augmentation part 78.6114277 magnetization
Broyden mixing:
rms(total) = 0.57386E-02 rms(broyden)= 0.57123E-02
rms(prec ) = 0.70175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
4.6387 2.6867 2.3039 1.7504 1.4808 1.4808 1.2767 1.2767 1.0576 0.9550
0.9550 0.6623 0.6623 0.8170 0.8170 0.6101 0.6101 0.2687 0.2950 0.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94771.94507885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.51817667
PAW double counting = 188450.07857907 -188833.65336381
entropy T*S EENTRO = -0.09298000
eigenvalues EBANDS = -17961.98712663
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.16265219 eV
energy without entropy = -4244.06967218 energy(sigma->0) = -4244.13165885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2973
total energy-change (2. order) :-0.4584258E-04 (-0.1104460E-04)
number of electron 2000.0000048 magnetization
augmentation part 78.6111064 magnetization
Broyden mixing:
rms(total) = 0.23303E-02 rms(broyden)= 0.23210E-02
rms(prec ) = 0.28214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
4.5006 2.8983 2.1834 1.9411 1.5552 1.5552 1.3058 1.3058 1.0142 1.0142
0.6623 0.6623 0.8774 0.8774 0.7761 0.7761 0.6126 0.6126 0.2950 0.2687
0.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94772.04508391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.51531756
PAW double counting = 188451.96128408 -188835.53637854
entropy T*S EENTRO = -0.09406991
eigenvalues EBANDS = -17961.88290869
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.16269803 eV
energy without entropy = -4244.06862812 energy(sigma->0) = -4244.13134139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.6955538E-04 (-0.2720335E-05)
number of electron 2000.0000048 magnetization
augmentation part 78.6112828 magnetization
Broyden mixing:
rms(total) = 0.18722E-02 rms(broyden)= 0.18702E-02
rms(prec ) = 0.23090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
4.8324 3.0574 2.1722 2.1722 1.7230 1.7230 1.4438 1.4438 1.1111 1.1111
0.6623 0.6623 0.9633 0.9042 0.9042 0.7732 0.7732 0.6100 0.6100 0.3563
0.2687 0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94772.16227260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.51266386
PAW double counting = 188452.18787835 -188835.76293089
entropy T*S EENTRO = -0.09388439
eigenvalues EBANDS = -17961.76336329
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.16276758 eV
energy without entropy = -4244.06888319 energy(sigma->0) = -4244.13147279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.7126435E-04 (-0.2063812E-05)
number of electron 2000.0000048 magnetization
augmentation part 78.6112596 magnetization
Broyden mixing:
rms(total) = 0.91063E-03 rms(broyden)= 0.90799E-03
rms(prec ) = 0.11065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
5.1560 3.1786 2.2568 2.2568 1.9615 1.9615 1.4550 1.4550 1.0675 1.0675
0.6623 0.6623 0.9931 0.9379 0.9379 0.8629 0.8629 0.7930 0.6116 0.6116
0.2687 0.2950 0.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94772.55412556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.51467227
PAW double counting = 188452.08005226 -188835.65475130
entropy T*S EENTRO = -0.09407918
eigenvalues EBANDS = -17961.37374871
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.16283885 eV
energy without entropy = -4244.06875967 energy(sigma->0) = -4244.13147912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.2143087E-04 (-0.6508665E-06)
number of electron 2000.0000048 magnetization
augmentation part 78.6113558 magnetization
Broyden mixing:
rms(total) = 0.11389E-02 rms(broyden)= 0.11380E-02
rms(prec ) = 0.14119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
5.4779 3.7825 2.4908 2.4908 1.7787 1.7787 1.5019 1.5019 1.1089 1.1089
1.1686 0.6623 0.6623 0.9911 0.9911 0.8958 0.8958 0.7847 0.7847 0.6109
0.6109 0.2687 0.2950 0.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94772.72492321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.51590065
PAW double counting = 188452.22509536 -188835.79955893
entropy T*S EENTRO = -0.09402430
eigenvalues EBANDS = -17961.20449122
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.16286028 eV
energy without entropy = -4244.06883598 energy(sigma->0) = -4244.13151885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.6881543E-05 (-0.5149493E-06)
number of electron 2000.0000048 magnetization
augmentation part 78.6113558 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2422.96431911
Ewald energy TEWEN = 15241.77643230
-Hartree energ DENC = -94772.81455874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.51667352
PAW double counting = 188452.28158464 -188835.85603743
entropy T*S EENTRO = -0.09418904
eigenvalues EBANDS = -17961.11548148
atomic energy EATOM = 83914.17838996
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244.16286716 eV
energy without entropy = -4244.06867812 energy(sigma->0) = -4244.13147081
--------------------------------------------------------------------------------------------------------
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 -55.0156 2 -54.8989 3 -54.9623 4 -54.5587 5 -54.7584
6 -55.1777 7 -56.3549 8 -56.8389 9 -55.2799 10 -54.8906
11 -55.1565 12 -55.0259 13 -55.1045 14 -55.2108 15 -57.3731
16 -57.3029 17 -55.4875 18 -54.3120 19 -54.3442 20 -54.3186
21 -54.2746 22 -55.7423 23 -55.8012 24 -54.4610 25 -54.5008
26 -54.3216 27 -54.4494 28 -54.3674 29 -55.4913 30 -55.5406
31 -55.1939 32 -54.9142 33 -54.9036 34 -55.4506 35 -57.6929
36 -57.3738 37 -55.4706 38 -55.2612 39 -55.3539 40 -54.9941
41 -54.9327 42 -55.1763 43 -57.2919 44 -57.4976 45 -55.7547
46 -54.6690 47 -54.5820 48 -54.5299 49 -54.4915 50 -55.8122
51 -55.6756 52 -54.0881 53 -54.1280 54 -54.1109 55 -53.9998
56 -53.8872 57 -55.4032 58 -55.4367 59 -55.3280 60 -55.1198
61 -55.0546 62 -55.4944 63 -57.6740 64 -57.7470 65 -55.5249
66 -55.1443 67 -55.3142 68 -55.2231 69 -55.3145 70 -55.4458
71 -57.6108 72 -57.4953 73 -55.8326 74 -54.7426 75 -54.7122
76 -54.7077 77 -54.8034 78 -56.1671 79 -56.4837 80 -55.1143
81 -55.2336 82 -56.8673 83 -57.2640 84 -56.5254 85 -55.3908
86 -55.4696 87 -55.1306 88 -55.1823 89 -55.2358 90 -55.5225
91 -57.6073 92 -57.6742 93 -55.5444 94 -55.1755 95 -55.3839
96 -55.3130 97 -55.2701 98 -55.4059 99 -57.5516 100 -57.5612
101 -55.7456 102 -54.5466 103 -54.2637 104 -54.3669 105 -54.1144
106 -55.4181 107 -54.7699 108 -54.4155 109 -54.3703 110 -54.1056
111 -54.1614 112 -54.3225 113 -55.2418 114 -55.3568 115 -55.2352
116 -55.0803 117 -55.0163 118 -55.4810 119 -57.4682 120 -57.6166
121 -55.4365 122 -55.1484 123 -55.2582 124 -54.9982 125 -54.9383
126 -55.1794 127 -57.3763 128 -57.4819 129 -55.7436 130 -54.7595
131 -54.5570 132 -54.7287 133 -54.5200 134 -56.1041 135 -56.1665
136 -54.5573 137 -54.5722 138 -54.6932 139 -54.7081 140 -55.8324
141 -55.2435 142 -55.2959 143 -55.1760 144 -55.1273 145 -55.2035
146 -55.4955 147 -57.4498 148 -57.4361 149 -55.4013 150 -55.0946
151 -55.2327 152 -55.1694 153 -55.0646 154 -55.1800 155 -57.2410
156 -57.3677 157 -55.5594 158 -54.4102 159 -54.4156 160 -54.5175
161 -54.5351 162 -55.9007 163 -56.0108 164 -54.5347 165 -54.7351
166 -54.7215 167 -54.7076 168 -55.7762 169 -55.2922 170 -55.3072
171 -55.2113 172 -55.2241 173 -55.2484 174 -55.5182 175 -57.3393
176 -57.4513 177 -55.5437 178 -55.3544 179 -55.4985 180 -55.2099
181 -55.2232 182 -55.2733 183 -57.2615 184 -57.5598 185 -56.9144
186 -55.7515 187 -55.1189 188 -55.3481 189 -55.0047 190 -57.0009
191 -56.3174 192 -54.8598 193 -54.7641 194 -54.9154 195 -54.8499
196 -54.6690 197 -55.0549 198 -55.1262 199 -55.0441 200 -54.7198
201 -54.7184 202 -55.1333 203 -57.3033 204 -57.1809 205 -55.3367
206 -56.4773 207 -56.2696 208 -54.6787 209 -55.0459 210 -55.1729
211 -57.2878 212 -58.3768 213 -55.9540 214 -54.9543 215 -54.7466
216 -54.6661 217 -54.5653 218 -56.0279 219 -55.7055 220 -54.1830
221 -54.2287 222 -54.1111 223 -54.1273 224 -55.3704 225 -55.1142
226 -55.2255 227 -55.1361 228 -55.0660 229 -54.9695 230 -55.3133
231 -57.2153 232 -57.2687 233 -55.2878 234 -55.1261 235 -55.1755
236 -54.9917 237 -55.1271 238 -55.3906 239 -56.5785 240 -57.2959
241 -55.9370 242 -54.8717 243 -54.7942 244 -55.1096 245 -54.8008
246 -56.2643 247 -55.7799 248 -54.3211 249 -54.2681 250 -54.3272
251 -54.3257 252 -55.5308 253 -55.4941 254 -55.5390 255 -55.3832
256 -55.3232 257 -55.2487 258 -55.6442 259 -57.6684 260 -57.6914
261 -55.5415 262 -55.2571 263 -55.4193 264 -55.1632 265 -55.2431
266 -55.3759 267 -57.5126 268 -57.4549 269 -55.5066 270 -54.3761
271 -54.3441 272 -54.2850 273 -54.4121 274 -55.6895 275 -55.8008
276 -54.3364 277 -54.3565 278 -54.1525 279 -54.1857 280 -54.0747
281 -55.3033 282 -55.4217 283 -55.2764 284 -55.2974 285 -55.2605
286 -56.6353 287 -57.4252 288 -57.4320 289 -55.7646 290 -55.2619
291 -55.4118 292 -55.1577 293 -55.0847 294 -55.3909 295 -57.4213
296 -57.5159 297 -55.5822 298 -54.4031 299 -54.2941 300 -54.4240
301 -54.4736 302 -55.9515 303 -56.2287 304 -54.7433 305 -54.8014
306 -54.7627 307 -54.8325 308 -55.8157 309 -55.2934 310 -55.3210
311 -55.2365 312 -55.1405 313 -55.1774 314 -55.5025 315 -57.3650
316 -57.4574 317 -55.5433 318 -55.3033 319 -55.3787 320 -55.2243
321 -55.1808 322 -55.3540 323 -57.3946 324 -57.4593 325 -55.6736
326 -54.8806 327 -54.7750 328 -54.8842 329 -54.7695 330 -56.2430
331 -56.0606 332 -54.6762 333 -54.7382 334 -54.5868 335 -54.5673
336 -55.6474 337 -37.9647 338 -37.2195 339 -38.1624 340 -38.2015
341 -38.2191 342 -38.1975 343 -37.8122 344 -37.4265 345 -37.4395
346 -37.5624 347 -37.7637 348 -37.7448 349 -37.7343 350 -37.6477
351 -38.3616 352 -37.9513 353 -37.9733 354 -38.1794 355 -38.1328
356 -37.9560 357 -37.9159 358 -37.7651 359 -37.6726 360 -37.7684
361 -37.1730 362 -37.6154 363 -37.4949 364 -37.2595 365 -38.5311
366 -38.2429 367 -38.1056 368 -38.1981 369 -38.4374 370 -38.4015
371 -37.9962 372 -37.7356 373 -37.9738 374 -38.3645 375 -38.5902
376 -38.2681 377 -38.9163 378 -39.2608 379 -37.6201 380 -40.6975
381 -38.0624 382 -38.0943 383 -38.3714 384 -38.3047 385 -38.6621
386 -38.4393 387 -37.6078 388 -37.8814 389 -37.5129 390 -37.1178
391 -37.8803 392 -37.7152 393 -37.0428 394 -37.2367 395 -38.0856
396 -38.1488 397 -38.0436 398 -38.1019 399 -38.3758 400 -37.9625
401 -38.0754 402 -37.9944 403 -37.9559 404 -37.6935 405 -37.7694
406 -37.8248 407 -37.9281 408 -37.6914 409 -38.2893 410 -38.0226
411 -38.4637 412 -38.1994 413 -38.4726 414 -38.1731 415 -37.7941
416 -37.4797 417 -37.6955 418 -37.8316 419 -37.9715 420 -38.0485
421 -38.0576 422 -38.2400 423 -37.6882 424 -40.4121 425 -38.3981
426 -38.2260 427 -38.5227 428 -38.6011 429 -38.4860 430 -38.3525
431 -38.2649 432 -37.3458 433 -37.9460 434 -38.1874 435 -37.8831
436 -38.2420 437 -38.1678 438 -38.1551 439 -37.4919 440 -37.8252
441 -38.0065 442 -38.9036 443 -37.7538 444 -38.1408 445 -38.0330
446 -38.3578 447 -37.9630 448 -37.8551 449 -37.3575 450 -37.5366
451 -37.5544 452 -37.3415 453 -38.1965 454 -38.3078 455 -38.1640
456 -38.2450 457 -38.1197 458 -38.4289 459 -38.0144 460 -37.7607
461 -38.6159 462 -38.3670 463 -37.4310 464 -37.7411 465 -37.7778
466 -37.3950 467 -37.8449 468 -40.2688 469 -38.4496 470 -38.2468
471 -38.3841 472 -38.3749 473 -38.3270 474 -38.2592 475 -37.5594
476 -37.3579 477 -37.9449 478 -37.9820 479 -37.7951 480 -37.8777
481 -37.4943 482 -37.4115 483 -38.6071 484 -38.2733 485 -38.5587
486 -38.1416 487 -38.5747 488 -38.4909 489 -37.4386 490 -37.5765
491 -37.5458 492 -38.0085 493 -37.9240 494 -38.0889 495 -38.1427
496 -38.1410 497 -38.5164 498 -38.3265 499 -38.3955 500 -38.4445
501 -38.5482 502 -38.4301 503 -38.1373 504 -38.0697 505 -38.1782
506 -38.1948 507 -38.0185 508 -38.1001 509 -37.6995 510 -37.6583
511 -37.3704 512 -40.3763 513 -68.7645 514 -70.8478 515 -71.0663
516 -70.8734 517 -70.8576 518 -71.0025 519 -71.1653 520 -71.1098
521 -70.9597 522 -70.8659 523 -70.7014 524 -70.7861 525 -70.8841
526 -70.4437 527 -70.7100 528 -71.6492 529 -70.3956 530 -71.3739
531 -71.2067 532 -70.8440 533 -70.8442 534 -70.9718 535 -70.5512
536 -70.8558 537 -75.9408 538 -74.6979 539 -76.0205 540 -76.0586
541 -76.9710 542 -76.5752 543 -76.3195 544 -76.1493 545 -75.9451
546 -76.9839 547 -76.4328 548 -76.3882 549 -76.2770 550 -76.3265
551 -77.9142 552 -76.3239 553 -76.3055 554 -76.3608 555 -76.2154
556 -74.7074 557 -76.3362 558 -76.1634 559 -76.2003 560 -76.1132
561 -77.5566 562 -76.0090 563 -76.0983 564 -76.0655 565 -75.9385
566 -77.3618 567 -76.2430 568 -76.0810 569 -76.2843 570 -76.1199
571 -77.7708 572 -75.9181 573 -76.1046 574 -78.9269 575 -76.1424
576 -77.2621 577 -75.8855 578 -75.8983 579 -76.0958 580 -77.6194
581 -77.3966 582 -76.3668 583 -76.3870 584 -76.2243 585 -76.2966
586 -77.0905 587 -76.1263 588 -76.1390 589 -76.1948 590 -76.1238
591 -77.6511 592 -76.1626 593 -76.0302 594 -76.1702 595 -76.0771
596 -77.6113
E-fermi : -0.0978 XC(G=0): -7.0126 alpha+bet : -5.9176
Fermi energy: -0.0978045674
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3416 2.00000
2 -23.3541 2.00000
3 -23.2717 2.00000
4 -23.2076 2.00000
5 -23.0628 2.00000
6 -22.8336 2.00000
7 -22.7983 2.00000
8 -22.7945 2.00000
9 -22.7846 2.00000
10 -22.7820 2.00000
11 -22.7704 2.00000
12 -22.7690 2.00000
13 -22.7595 2.00000
14 -22.7212 2.00000
15 -22.7114 2.00000
16 -22.7012 2.00000
17 -22.6806 2.00000
18 -22.6760 2.00000
19 -22.6700 2.00000
20 -22.6351 2.00000
21 -22.6331 2.00000
22 -22.6293 2.00000
23 -22.5912 2.00000
24 -22.5797 2.00000
25 -22.5507 2.00000
26 -22.5464 2.00000
27 -22.4581 2.00000
28 -22.4532 2.00000
29 -22.4491 2.00000
30 -22.4468 2.00000
31 -22.4295 2.00000
32 -22.4216 2.00000
33 -22.3729 2.00000
34 -22.3710 2.00000
35 -22.3524 2.00000
36 -22.3356 2.00000
37 -22.2803 2.00000
38 -22.2741 2.00000
39 -22.2683 2.00000
40 -22.2655 2.00000
41 -22.2496 2.00000
42 -22.2278 2.00000
43 -22.2215 2.00000
44 -22.2201 2.00000
45 -22.2162 2.00000
46 -22.1557 2.00000
47 -22.1361 2.00000
48 -22.1183 2.00000
49 -22.1037 2.00000
50 -22.0820 2.00000
51 -22.0596 2.00000
52 -21.9732 2.00000
53 -21.9690 2.00000
54 -21.9376 2.00000
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56 -21.9046 2.00000
57 -21.7618 2.00000
58 -21.7487 2.00000
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63 -20.1940 2.00000
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67 -20.0105 2.00000
68 -19.9978 2.00000
69 -19.9974 2.00000
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78 -19.7202 2.00000
79 -19.7081 2.00000
80 -19.6953 2.00000
81 -19.6384 2.00000
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83 -19.3923 2.00000
84 -19.3073 2.00000
85 -18.2990 2.00000
86 -18.2148 2.00000
87 -18.1637 2.00000
88 -18.1569 2.00000
89 -18.1405 2.00000
90 -18.1275 2.00000
91 -18.1030 2.00000
92 -18.0848 2.00000
93 -18.0480 2.00000
94 -18.0209 2.00000
95 -17.9708 2.00000
96 -17.9373 2.00000
97 -17.9044 2.00000
98 -17.8875 2.00000
99 -17.7935 2.00000
100 -17.7638 2.00000
101 -17.7258 2.00000
102 -17.6951 2.00000
103 -17.6911 2.00000
104 -17.6641 2.00000
105 -17.6416 2.00000
106 -17.6274 2.00000
107 -17.6032 2.00000
108 -17.5711 2.00000
109 -17.4496 2.00000
110 -17.3836 2.00000
111 -17.3637 2.00000
112 -17.2978 2.00000
113 -17.2888 2.00000
114 -17.2792 2.00000
115 -17.2037 2.00000
116 -17.1831 2.00000
117 -17.1752 2.00000
118 -17.1270 2.00000
119 -17.0579 2.00000
120 -17.0370 2.00000
121 -16.9980 2.00000
122 -16.9914 2.00000
123 -16.9814 2.00000
124 -16.9723 2.00000
125 -16.9621 2.00000
126 -16.9073 2.00000
127 -16.8237 2.00000
128 -16.7232 2.00000
129 -16.7170 2.00000
130 -16.6898 2.00000
131 -16.6504 2.00000
132 -16.5781 2.00000
133 -16.2805 2.00000
134 -16.2227 2.00000
135 -16.1883 2.00000
136 -16.1691 2.00000
137 -16.1326 2.00000
138 -16.1139 2.00000
139 -16.0577 2.00000
140 -16.0284 2.00000
141 -16.0009 2.00000
142 -15.9735 2.00000
143 -15.9432 2.00000
144 -15.8531 2.00000
145 -15.7869 2.00000
146 -15.6442 2.00000
147 -15.5580 2.00000
148 -15.4969 2.00000
149 -15.4845 2.00000
150 -15.4637 2.00000
151 -15.4165 2.00000
152 -15.3805 2.00000
153 -15.3497 2.00000
154 -15.3423 2.00000
155 -15.3234 2.00000
156 -15.2788 2.00000
157 -15.2331 2.00000
158 -15.2232 2.00000
159 -15.1967 2.00000
160 -15.1736 2.00000
161 -15.1571 2.00000
162 -15.1424 2.00000
163 -15.1370 2.00000
164 -15.1065 2.00000
165 -15.0823 2.00000
166 -15.0667 2.00000
167 -15.0612 2.00000
168 -15.0329 2.00000
169 -15.0108 2.00000
170 -14.9898 2.00000
171 -14.9610 2.00000
172 -14.9263 2.00000
173 -14.9105 2.00000
174 -14.8610 2.00000
175 -14.8515 2.00000
176 -14.8177 2.00000
177 -14.7800 2.00000
178 -14.7306 2.00000
179 -14.7177 2.00000
180 -14.7122 2.00000
181 -14.6930 2.00000
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-----------------------------------------------------------------------------------------------
0.299E+02 0.852E+02 0.138E+03 0.109E-11 0.995E-13 0.390E-11 -.299E+02 -.852E+02 -.138E+03 0.325E-01 0.222E-01 -.214E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.30573 11.09916 10.82908 -0.256306 0.180313 -0.104234
3.65012 10.45414 12.02764 0.242900 0.361163 0.143172
2.80608 10.44016 13.12462 0.103177 0.007850 -0.094965
2.03971 11.62281 10.64037 -0.102856 0.040991 0.041205
1.17216 11.56271 11.73359 0.036869 0.137452 -0.047085
1.53928 11.04407 12.98488 -0.006056 0.059949 -0.141984
4.57668 11.54817 10.22166 0.104371 -0.101953 -0.160759
5.13583 10.49563 12.07999 0.113201 0.019433 -0.348024
0.72354 11.14368 14.20984 -0.059410 0.062008 -0.084045
0.55818 9.95594 14.92076 -0.050752 0.007334 0.037927
19.65461 10.00090 16.16193 -0.072531 -0.001096 0.143256
0.19735 12.33283 14.74714 -0.009403 0.070294 0.050903
19.29088 12.37252 16.01874 0.028281 0.017051 0.014225
19.22019 11.18600 16.73700 0.013790 0.087031 0.080466
18.64114 10.86363 18.06413 -0.008642 0.026279 0.117299
19.27654 8.88252 17.03253 -0.006112 -0.235372 0.125854
18.42873 8.70730 19.39217 0.004615 0.024657 -0.003255
18.39775 7.30225 19.36432 0.026783 -0.002844 0.001028
18.19405 6.57986 0.85352 -0.001407 -0.050943 0.028641
18.18232 9.36390 0.92943 -0.016006 0.058624 0.017034
17.93630 8.63251 2.08670 0.013807 0.097379 -0.006923
17.96138 7.23914 2.06031 0.003816 -0.030483 0.177459
18.29092 5.42437 3.63356 0.008994 0.094937 -0.005592
19.60240 5.47092 4.11508 -0.067919 0.056221 -0.027761
0.47076 4.31867 4.68059 0.033588 -0.064803 -0.027706
17.55208 4.24471 3.70158 0.030353 0.084240 0.046928
18.11341 3.09337 4.25547 0.055120 0.021974 -0.005339
19.41613 3.12936 4.75361 0.064507 0.013170 -0.038849
12.24472 1.12916 15.10601 -0.014103 0.011183 0.476669
13.42433 1.38848 15.80894 -0.097933 0.166379 0.414769
13.70202 0.77977 17.04894 -0.154508 0.078747 0.159330
11.32199 0.31439 15.75968 -0.130513 -0.412439 -0.005557
11.53379 19.49413 17.04190 0.003495 -0.059754 -0.198489
12.74362 0.01305 17.73521 -0.121726 -0.103667 -0.181089
11.92458 1.50263 13.69634 -0.525281 -0.345828 -0.521316
14.38704 2.35229 15.28267 0.102360 -0.420369 -0.715909
12.89664 19.32530 19.19388 0.096367 -0.103620 0.070389
12.80843 18.02713 0.10369 -0.054383 -0.073316 -0.082216
12.87237 17.90547 1.50508 0.014460 0.028023 0.039600
13.05022 0.75620 0.36701 0.002787 -0.155488 -0.026592
13.12632 0.63030 1.75107 -0.050623 0.115389 0.061259
13.07567 19.03881 2.28839 -0.031465 -0.013857 -0.114055
13.18732 18.66856 3.70477 0.269703 0.453371 0.644352
12.65440 16.75920 2.47903 0.061377 0.073245 -0.029383
12.55624 16.67723 5.07882 -0.088811 0.102971 0.149825
12.59308 15.28984 5.32081 0.070579 0.098064 -0.005981
12.38240 14.80187 6.62100 0.055818 0.102505 -0.271445
12.23528 17.53163 6.15765 0.002163 -0.118439 0.028701
12.06224 17.04488 7.45177 0.029114 0.010075 -0.300237
12.13968 15.67400 7.68025 0.124926 0.111307 0.043056
10.68609 14.84704 9.33238 -0.120670 0.313867 -0.503364
9.58298 15.51526 8.77011 0.331629 -0.367181 0.304670
8.30648 14.98262 8.91072 -0.443978 0.581374 -0.363714
10.50424 13.78815 10.21179 -0.476858 -0.250404 -0.042908
9.21394 13.25427 10.30883 -0.113963 0.352414 -0.311526
8.13333 13.79251 9.59851 0.506576 -0.434200 0.563898
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15.16126 2.99795 1.55555 0.062425 -0.158487 -0.112038
14.56930 3.43436 2.71705 -0.084084 -0.101198 0.096017
15.10277 5.25466 0.65426 0.051034 0.195022 -0.083103
14.50175 5.69773 1.83140 -0.086869 -0.064115 0.069546
14.17174 4.77017 2.81570 -0.071920 -0.039175 0.025350
3.18734 10.14050 14.11063 -0.122513 -0.061024 -0.273211
1.84468 12.22656 9.73897 -0.187695 -0.218051 0.179278
0.21336 12.03742 11.61368 -0.266704 -0.208896 -0.038127
0.86301 9.02574 14.47191 -0.015265 -0.144289 -0.052846
0.27373 13.25533 14.17672 0.008345 -0.050285 -0.012462
18.88233 13.30306 16.41682 0.082564 -0.029768 0.017252
18.18740 5.49357 0.79893 0.029261 0.035523 0.052292
18.52696 6.76993 18.42638 0.022429 0.037446 0.067589
18.17732 10.44891 0.96462 0.009427 0.026239 0.036730
17.73246 9.13961 3.02942 0.000367 0.023491 0.034975
1.48053 4.35624 5.09241 0.062327 -0.024117 -0.024354
0.46144 6.41915 4.10662 0.055222 -0.031393 -0.031323
16.53288 4.24563 3.32768 0.036420 0.034086 0.041789
17.52652 2.17196 4.29348 0.037252 0.021127 0.035901
14.66577 0.98011 17.51147 -0.041723 0.084311 0.060155
10.42851 0.07126 15.19220 -0.244545 -0.075180 0.174482
10.71407 18.97393 17.51971 0.031386 0.010408 0.168063
12.70777 17.12486 19.17080 -0.118729 0.211416 0.008098
13.09449 1.74460 19.60013 -0.074190 0.170322 -0.044405
13.15863 1.50529 2.40398 0.095652 -0.130190 -0.093951
12.42019 13.73088 6.81736 0.007238 -0.074273 -0.040867
12.75923 14.58403 4.50941 0.114393 0.069009 -0.026492
12.10765 18.59005 5.97266 0.090229 0.144373 0.077736
11.84128 17.72070 8.27821 0.001591 0.043759 0.009286
7.48843 15.51122 8.38871 0.218070 -0.297486 0.319437
9.73408 16.41099 8.18828 0.012141 0.219645 -0.173228
11.34656 13.32969 10.72146 0.064569 -0.025241 -0.102460
9.01627 12.35700 10.87167 0.170811 -0.182224 0.274013
7.92368 5.39325 6.78305 -0.092510 0.027519 -0.167512
8.03183 5.84923 11.76052 0.003534 -0.077641 0.252090
5.89560 5.39577 10.60520 0.070462 -0.015771 -0.142857
4.27917 4.30710 9.73206 0.243697 0.004267 0.030030
6.03510 5.87303 6.09358 -0.000435 0.094156 -0.071004
3.84393 6.71817 5.35949 -0.047660 0.164707 -0.021364
16.29037 5.24567 6.55663 0.115623 0.007128 -0.062397
18.42117 6.52741 6.50961 0.087987 -0.143738 0.053100
19.31202 5.00524 10.43877 0.036002 -0.105715 0.007351
17.30471 3.56592 10.36786 0.101700 0.089604 -0.000674
12.09549 1.65239 10.56631 0.136763 0.028259 0.192524
13.93751 1.50529 8.90000 -0.155901 -0.139306 -0.057323
15.66008 4.87274 10.70016 -0.067789 0.111189 -0.037374
13.46981 5.06647 12.02420 -0.158341 0.152456 0.218931
0.17391 2.23592 5.19881 0.035564 -0.004369 0.025934
12.04673 7.02011 9.08461 -0.516184 -0.123979 0.001692
8.34748 13.88881 6.96637 -0.111317 0.148966 -0.050895
9.47879 14.16396 2.10687 0.046165 0.093210 -0.162162
9.10267 11.94944 3.18797 0.086998 0.114232 0.038496
10.09703 12.37076 7.53615 0.177323 0.246101 0.051906
7.90718 10.21774 4.51487 -0.023247 0.036579 0.116983
7.18157 8.53540 6.23869 -0.115041 -0.137205 -0.183752
11.43494 8.04828 13.66898 0.081396 0.126819 0.021678
11.23926 8.61781 11.22761 -0.134385 -0.053411 0.210133
6.97553 8.93469 11.67034 -0.061350 -0.053887 0.036535
7.18517 8.69482 14.16203 -0.114589 -0.113562 0.062585
6.18328 1.04686 16.84969 -0.044416 -0.034074 0.005423
7.74380 2.06099 15.24628 0.007664 0.041099 0.171234
8.04535 5.50669 17.82256 0.106024 -0.035677 -0.036276
6.37793 4.54578 19.34946 0.043972 -0.144045 -0.153666
15.13536 11.61382 17.36742 -0.040503 0.011063 0.091878
17.48303 8.84798 13.91678 0.061568 -0.019318 0.135530
16.49557 7.75617 15.93539 0.062071 0.038134 0.091528
14.81460 9.49403 19.61116 -0.054718 0.071540 -0.007866
14.29014 7.62587 15.77158 -0.080225 0.239071 -0.152926
12.01080 6.88977 16.34003 0.007060 0.001441 0.020802
9.67630 3.01248 1.86445 0.062820 -0.078913 0.085964
10.59535 4.58119 0.29183 -0.075062 0.108899 0.156490
10.96048 7.50309 3.42186 -0.178643 0.081110 0.108854
9.97253 5.89889 5.02877 -0.026423 0.074236 0.052335
10.50756 18.96577 3.13721 0.003426 0.070868 -0.025954
10.72651 1.70631 3.05423 -0.100408 -0.080190 0.015358
8.03508 2.04949 6.39168 -0.003147 -0.050298 -0.088489
7.94160 19.26958 6.57116 -0.059820 0.049293 -0.125657
5.34430 1.08336 2.87332 -0.039495 -0.037804 0.140409
8.94778 17.89780 0.90629 -0.151850 -0.039263 0.035313
7.17954 16.86944 2.34387 -0.045120 0.067944 0.055629
5.45260 0.16476 5.11462 0.055414 0.025066 0.024372
4.74967 16.42025 2.56900 -0.040065 0.073269 0.074615
2.61757 15.93459 3.79527 -0.142387 -0.068568 -0.055922
18.30518 17.14372 9.93297 -0.075796 0.024661 -0.083172
19.28614 17.51552 7.69996 0.013944 0.047754 -0.072541
3.20009 19.00323 9.56810 -0.051010 -0.033964 0.014568
2.20695 18.62891 11.81000 -0.111623 -0.019232 -0.050609
15.65734 15.42905 13.48014 -0.003463 0.007361 0.079851
16.94491 17.47539 12.78460 -0.032037 -0.008002 -0.005715
0.52791 15.08571 11.48259 0.025905 -0.086618 -0.006737
18.91589 13.06463 12.09744 -0.018472 -0.078700 0.076035
5.40172 2.28533 18.85936 -0.113218 0.006065 -0.008156
8.61438 3.07506 19.38912 0.035007 0.113916 0.043258
2.88687 10.39321 1.17458 0.049059 -0.003426 0.012451
7.52904 8.52875 0.64814 0.050371 -0.031482 -0.039989
7.07501 10.34345 2.32537 0.053583 -0.003451 -0.045363
6.15529 10.69600 4.33070 -0.084843 0.012106 0.003397
2.97974 12.24442 1.85078 -0.058595 0.060429 -0.211301
2.30635 13.82091 3.69694 0.102422 0.017979 -0.160932
5.83815 13.05827 11.31424 0.316058 0.030825 0.457733
7.22875 13.19298 9.61582 -0.038998 0.334766 -0.225724
3.43902 15.73155 8.00620 -0.057469 0.163799 0.025245
4.38511 16.87870 10.14594 -0.061365 0.022319 -0.247957
4.90669 12.37973 15.41781 -0.012296 -0.013765 -0.156736
6.25685 13.46387 13.60162 -0.017206 -0.019857 -0.088346
2.86741 15.91453 12.52673 0.134373 -0.068659 0.013092
1.52581 14.82355 14.31472 0.109575 0.005833 -0.101312
9.05058 5.61093 15.75238 0.163399 -0.159671 0.033092
8.13333 2.82491 11.76831 0.102929 0.016562 0.096046
10.43081 3.10170 12.64320 0.055657 -0.205611 -0.136302
12.35755 4.70494 13.59095 -0.023437 0.247569 -0.196501
10.62128 4.00916 17.17746 0.242213 0.047403 -0.312158
12.84200 4.31877 18.06997 0.003409 0.433570 0.161460
0.20585 3.34176 12.99046 -0.085256 0.093759 0.092021
17.47184 3.98792 12.79139 0.100349 0.042852 0.180736
17.09736 3.84774 17.05677 0.041052 0.149796 0.068701
19.42108 3.03468 17.24114 0.159844 0.015344 0.041281
5.19046 5.16879 17.04182 -0.080138 0.067522 0.006996
3.97952 3.43643 15.71467 0.085069 0.031609 0.097995
0.24570 5.23786 16.89530 0.004171 -0.059077 -0.093497
1.40347 6.81595 18.24132 -0.075324 -0.072669 -0.037527
14.78218 12.32116 4.55188 0.002079 -0.012144 0.021135
10.80146 10.11413 2.40807 -0.100020 0.026467 -0.076881
11.69623 9.28779 4.60370 -0.095014 0.037920 -0.010116
15.75963 10.53916 5.84316 0.200124 -0.019830 -0.244858
11.56148 9.84485 6.65606 0.138821 -0.056123 -0.065186
12.09535 8.93682 8.82219 0.116205 0.251043 0.136077
0.72714 8.83652 11.59156 0.029757 -0.063299 -0.006876
18.82001 9.75437 9.93970 -0.105659 -0.155939 0.168079
15.93068 6.77915 11.08309 0.047038 -0.000602 -0.060559
17.49596 5.96103 12.85463 -0.081836 -0.136908 0.159267
3.54055 4.56071 11.90697 -0.008906 0.109517 0.111264
1.23095 5.32025 11.76962 0.075388 0.119942 0.042337
1.79819 7.74332 15.26773 0.075790 0.005891 0.068300
4.19700 7.24091 15.26054 0.016443 -0.159231 -0.168781
2.53742 13.06225 15.74681 0.072833 0.020438 0.021112
12.87137 14.06726 0.19864 0.080514 0.021864 -0.005360
0.17673 18.68735 15.11044 -0.066268 -0.093716 0.093327
18.64818 14.92010 18.21840 0.044092 0.111704 0.015290
16.87186 16.30536 17.19940 -0.097964 -0.026978 0.109558
15.66709 16.72222 15.80869 -0.241745 -0.068900 0.058048
18.43890 0.07382 14.47553 -0.108228 0.148151 0.066196
16.92378 0.70711 12.63231 -0.110614 -0.097177 0.100655
9.03045 16.68843 11.74265 0.010380 -0.070674 0.002350
11.31379 16.10843 12.55249 -0.014178 0.072688 0.036550
12.72884 0.14846 11.02457 0.017475 -0.085770 -0.197760
10.43654 0.79253 10.29933 0.004731 -0.228083 -0.196925
6.02375 0.39023 14.24743 0.062141 -0.010628 0.000659
8.17671 19.40211 13.13412 0.039290 -0.062731 -0.057620
6.34269 0.25603 9.31117 -0.103878 -0.114851 -0.077955
4.22101 0.95540 10.40409 -0.060258 0.035731 -0.041754
14.64925 6.81254 7.56824 0.330065 0.257789 0.165967
11.15944 3.21238 6.97802 0.254846 0.228108 0.006820
11.91728 3.94136 9.27113 0.005028 -0.093691 0.130262
12.97777 10.73381 10.29890 -0.177263 -0.123080 0.109825
15.43836 7.92774 12.53327 0.062632 -0.126413 -0.235593
14.64720 8.81799 14.54075 -0.136848 0.088739 0.181568
10.39861 13.49440 18.21957 0.024150 0.191094 0.004404
12.14367 12.73650 16.64329 0.002706 -0.078058 0.116453
9.20618 12.58780 13.50110 -0.061092 -0.148351 -0.087291
7.50373 13.43261 15.05401 0.072038 0.149716 -0.039940
4.88119 16.51982 15.20609 0.020717 -0.114055 0.063885
7.16123 15.63265 15.43780 -0.065074 -0.195748 0.110195
6.13166 13.97159 19.27153 -0.044598 -0.127365 0.094579
3.82021 14.88176 19.03085 -0.048353 -0.123862 0.098670
7.30447 17.02860 19.40090 -0.070847 0.034747 0.014268
8.04637 18.51762 14.70711 -0.066702 -0.058112 0.004302
5.83804 18.84555 15.77553 -0.013322 0.159417 0.102953
4.42056 0.18903 16.91572 0.037626 0.003982 0.029617
5.43102 16.88046 0.20223 0.134176 -0.128725 0.070535
3.24652 17.26862 1.34115 -0.011938 -0.126680 0.103267
17.82188 3.67649 1.27483 0.007624 -0.088477 -0.100150
0.30808 2.46896 1.24691 -0.064376 -0.072216 0.003939
18.55976 0.00333 17.68812 0.094283 -0.046291 0.031888
16.44875 1.33134 17.61697 0.108605 -0.058402 -0.035284
14.46396 2.75881 3.56895 -0.103016 0.036259 -0.156470
15.48735 1.96204 1.44911 -0.016391 0.074248 0.023123
15.38026 5.94774 19.54064 -0.025378 -0.054210 -0.002023
14.31883 6.75193 2.02136 0.024880 -0.088334 -0.073244
3.99314 0.85481 12.89435 0.153578 0.060264 -0.007915
11.39346 15.64086 16.99235 0.052864 0.088702 0.030831
5.62771 11.05465 10.85576 0.192313 -0.154623 -0.077498
18.75793 9.44804 18.22152 -0.083983 0.031857 0.098421
12.44166 2.70345 13.12645 0.182011 0.304360 0.660906
12.81057 17.30077 3.81119 0.071528 0.132937 -0.296150
11.05633 6.75795 9.17189 0.590723 0.334060 0.013253
0.81697 6.00583 8.33682 0.057602 -0.080506 -0.003827
9.01318 17.47449 4.72119 -0.074180 -0.094011 0.027927
8.97906 9.20387 9.98965 -0.223669 0.001748 -0.085937
16.78628 12.97039 13.69853 -0.031766 0.057130 0.085511
11.36229 7.11838 0.76930 0.092828 0.002063 -0.047724
8.38708 2.31044 0.34220 -0.184360 -0.041253 0.011714
2.12618 18.31791 7.21424 0.002722 0.048355 -0.062207
3.97894 7.24118 18.41249 -0.074851 -0.098004 -0.048927
4.46995 13.48663 7.11925 0.008502 -0.095297 0.196052
5.37693 5.32990 13.68477 0.027753 0.088727 -0.090037
15.87359 4.62805 14.95023 0.038403 0.097296 0.134769
12.98244 13.28526 0.83873 0.031239 -0.217814 0.169647
16.24883 8.91676 9.62191 0.055718 -0.032979 0.167353
2.83189 16.08479 16.96127 -0.113198 -0.013747 -0.002813
13.46496 17.95255 12.46657 0.002630 0.032765 -0.098707
13.49294 5.12917 3.99704 0.090077 -0.070064 0.121242
11.70765 11.82960 14.17514 0.063901 -0.081161 -0.050763
10.70128 16.38109 17.10784 -0.093276 -0.075233 -0.019407
0.97575 0.54810 19.23412 -0.026891 -0.086557 0.022944
5.84422 10.36924 13.07136 -0.246232 -0.049255 0.068928
2.57798 13.56135 8.58221 0.419385 0.006162 0.115553
19.32853 7.69329 16.74321 0.040289 0.075007 0.003230
18.13283 11.63540 18.86678 0.041017 0.081989 -0.037676
17.63714 6.59149 3.23897 0.112528 -0.070400 0.020907
15.57595 2.07021 15.20291 0.049298 0.026419 0.151980
11.12521 0.78858 13.09417 0.292565 0.441809 0.041359
12.35405 15.60502 2.23916 0.088144 0.045950 0.018185
13.57837 19.41093 4.60996 -0.210560 -0.454544 -0.452937
11.99012 15.17033 8.97117 0.018765 0.052656 0.152589
10.47680 6.94483 6.91436 0.121499 0.084529 -0.054015
11.18422 5.89634 11.33905 0.182909 -0.099587 0.311456
1.53819 4.34858 9.88787 0.103382 0.021224 -0.181505
0.96862 7.59413 6.60782 -0.246348 0.301912 -0.500313
15.57201 3.49165 8.37087 -0.235587 -0.232278 0.289472
7.75907 17.04358 6.65161 -0.034431 0.016280 0.152999
9.99813 17.04622 2.61300 -0.060762 -0.123449 0.148265
10.90619 10.54621 9.80012 -0.047161 0.107714 0.050458
6.90858 8.24684 9.36020 0.347202 0.071932 -0.120043
9.50847 8.32815 15.38964 -0.101185 -0.056032 -0.421571
16.04529 14.02392 15.67682 -0.053044 -0.014267 -0.011443
17.47716 11.28848 12.21763 -0.038716 -0.001205 0.157853
12.97932 8.29835 2.01629 -0.104710 0.024442 0.261990
10.08804 6.45420 18.59435 -0.005970 -0.052786 -0.084216
9.23325 3.47755 4.57871 -0.075369 -0.126266 0.040538
6.62937 3.35412 1.54486 1.005102 -1.391849 -0.338918
9.83363 0.72571 19.11654 -0.569346 0.216274 0.516995
3.77687 0.27616 7.60026 0.064894 0.128762 0.058071
0.78652 16.77745 6.01442 -0.065984 -0.004722 -0.072717
19.46639 17.57233 12.22626 -0.019458 0.045145 -0.000182
2.12177 8.69399 18.68305 -0.846275 0.254581 -0.162732
6.26689 6.69924 18.33278 0.394675 -0.263932 -0.168838
6.17995 11.92710 7.30748 0.436428 -0.542159 0.513912
3.02985 15.03559 6.10122 -0.533906 0.324424 0.250977
5.43561 15.46955 12.04483 -0.032232 -0.086212 -0.002410
6.31351 6.74596 15.33074 -0.051480 0.160260 0.252251
5.34078 3.62153 12.03904 -0.244264 -0.173920 -0.300286
15.21168 4.14616 12.77502 -0.265245 -0.101254 0.218918
15.76690 5.67484 17.13081 -0.222577 0.021607 -0.059788
1.51121 3.33689 15.25964 -0.151429 -0.043503 -0.133581
14.84999 14.09448 1.99447 -0.084667 -0.215849 0.059414
10.97531 12.17313 0.34052 0.070191 0.142560 0.016230
17.65865 9.61090 7.83569 -0.385783 -0.175900 0.205823
13.94796 5.55124 9.79720 0.028610 0.013245 -0.140608
0.03853 6.98033 13.49298 0.103919 0.023698 -0.183819
2.97204 17.92168 15.49137 -0.096786 -0.171083 0.141835
1.87136 14.26135 18.12989 -0.004114 0.135654 -0.003362
13.22150 16.35818 14.15769 -0.726454 -1.217724 0.698918
14.73249 19.31634 10.99985 0.104102 0.379498 -0.750903
8.36535 18.95617 10.42588 -0.069248 -0.063441 -0.055547
14.67294 7.06429 4.62239 -0.068251 -0.165963 0.095754
12.21471 3.16427 4.16306 0.111364 0.122066 -0.035657
10.53886 11.65169 12.15284 0.003589 0.290973 0.168648
13.12802 11.09432 15.89358 -0.044934 -0.304813 0.004518
7.98836 14.11323 17.64128 -0.039840 0.001102 0.146871
10.05081 15.90066 19.30351 0.213094 -0.248184 0.538070
10.48164 16.87817 14.82857 0.204172 -0.031248 -0.326549
1.77236 1.51889 17.26452 -0.016778 0.090798 -0.154545
0.78366 18.91069 1.47498 -0.042188 -0.067726 0.097292
15.95000 3.41342 19.04218 -0.038455 -0.054386 -0.224038
-----------------------------------------------------------------------------------
total drift: -0.013133 -0.017077 -0.032241
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -4244.1628671598 eV
energy without entropy= -4244.0686781204 energy(sigma->0) = -4244.13147081
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
volume of typ 1: 8.4 %
volume of typ 2: 0.3 %
volume of typ 3: 0.6 %
volume of typ 4: 1.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.700 1.506 0.040 2.245
2 0.699 1.511 0.038 2.248
3 0.698 1.482 0.033 2.213
4 0.703 1.492 0.033 2.228
5 0.699 1.493 0.033 2.225
6 0.692 1.486 0.038 2.216
7 0.699 1.418 0.051 2.169
8 0.706 1.425 0.089 2.219
9 0.694 1.491 0.038 2.223
10 0.704 1.516 0.034 2.255
11 0.705 1.536 0.040 2.281
12 0.697 1.486 0.032 2.215
13 0.695 1.490 0.033 2.218
14 0.699 1.520 0.038 2.258
15 0.696 1.433 0.089 2.218
16 0.698 1.447 0.091 2.237
17 0.680 1.475 0.045 2.200
18 0.695 1.499 0.032 2.226
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559 1.279 2.884 0.024 4.186
560 1.278 2.880 0.024 4.181
561 1.241 2.909 0.020 4.170
562 1.278 2.851 0.021 4.150
563 1.276 2.869 0.022 4.167
564 1.276 2.880 0.023 4.179
565 1.279 2.878 0.024 4.181
566 1.247 2.917 0.022 4.185
567 1.276 2.894 0.024 4.194
568 1.281 2.892 0.025 4.198
569 1.277 2.888 0.024 4.190
570 1.279 2.896 0.024 4.200
571 1.251 2.902 0.021 4.175
572 1.279 2.881 0.024 4.185
573 1.277 2.887 0.024 4.188
574 1.261 2.883 0.020 4.164
575 1.276 2.883 0.024 4.183
576 1.250 2.917 0.023 4.189
577 1.278 2.872 0.024 4.173
578 1.275 2.875 0.023 4.173
579 1.279 2.862 0.023 4.165
580 1.252 2.887 0.018 4.157
581 1.246 2.918 0.021 4.186
582 1.276 2.874 0.023 4.173
583 1.278 2.874 0.023 4.175
584 1.279 2.893 0.026 4.198
585 1.278 2.888 0.025 4.191
586 1.243 2.926 0.021 4.190
587 1.279 2.869 0.024 4.172
588 1.277 2.884 0.023 4.185
589 1.280 2.893 0.024 4.198
590 1.278 2.888 0.023 4.189
591 1.246 2.929 0.022 4.197
592 1.277 2.882 0.024 4.184
593 1.280 2.882 0.025 4.186
594 1.279 2.881 0.024 4.184
595 1.278 2.873 0.024 4.174
596 1.248 2.928 0.023 4.199
--------------------------------------------------
tot 361.99 725.69 17.00 1104.68
total amount of memory used by VASP MPI-rank0 1495845. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 679320. kBytes
fftplans : 83504. kBytes
grid : 206782. kBytes
one-center: 915. kBytes
wavefun : 495324. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 35862.137
User time (sec): 35551.804
System time (sec): 310.332
Elapsed time (sec): 35865.182
Maximum memory used (kb): 1667664.
Average memory used (kb): N/A
Minor page faults: 9851255
Major page faults: 54
Voluntary context switches: 151