Stage_1/OUTCAR.out output for 1024: Optical_BPADA6FPDA_6_geofrom1019
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.25 20:31:38
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LRPA = .TRUE.
SYSTEM = Optical_BPADA6FPDA_6_geofrom1019
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.73 0.75 0.72
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 F 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06
0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06
1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06
1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06
0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06
1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.70 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06
0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06
1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05
1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.46 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06
0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06
1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06
1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: Optical_BPADA6FPDA_6_geofrom1019
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 0.958 0.168 0.357- 4 1.39 2 1.39 8 1.48
2 0.941 0.229 0.398- 1 1.39 3 1.39 7 1.47
3 0.901 0.287 0.368- 277 1.09 2 1.39 6 1.39
4 0.941 0.163 0.283- 278 1.09 1 1.39 5 1.39
5 0.916 0.227 0.251- 449 1.39 4 1.39 6 1.41
6 0.890 0.286 0.293- 279 1.09 3 1.39 5 1.41
7 0.981 0.224 0.468- 447 1.25 484 1.41 2 1.47
8 0.014 0.125 0.396- 448 1.23 484 1.39 1 1.48
9 0.009 0.237 0.166- 12 1.39 10 1.40 449 1.41
10 0.063 0.215 0.214- 281 1.08 11 1.39 9 1.40
11 0.136 0.219 0.195- 280 1.09 10 1.39 14 1.39
12 0.029 0.271 0.101- 282 1.08 13 1.38 9 1.39
13 0.102 0.277 0.083- 283 1.08 12 1.38 14 1.41
14 0.158 0.248 0.128- 11 1.39 13 1.41 15 1.51
15 0.237 0.249 0.104- 29 1.51 14 1.51 28 1.54 16 1.54
16 0.258 0.177 0.067- 17 1.38 19 1.40 15 1.54
17 0.298 0.127 0.107- 285 1.07 16 1.38 18 1.38
18 0.324 0.062 0.079- 284 1.08 21 1.38 17 1.38
19 0.243 0.155 0.995- 286 1.08 20 1.40 16 1.40
20 0.261 0.086 0.968- 287 1.08 21 1.39 19 1.40
21 0.299 0.037 0.012- 18 1.38 20 1.39 450 1.41
22 0.272 0.909 0.981- 450 1.38 25 1.40 23 1.42
23 0.295 0.838 0.000- 289 1.09 24 1.39 22 1.42
24 0.251 0.776 0.992- 288 1.09 27 1.39 23 1.39
25 0.204 0.918 0.947- 290 1.08 26 1.39 22 1.40
26 0.164 0.854 0.934- 25 1.39 27 1.39 30 1.47
27 0.185 0.785 0.956- 26 1.39 24 1.39 31 1.49
28 0.287 0.266 0.169- 293 1.09 291 1.10 292 1.10 15 1.54
29 0.250 0.311 0.051- 294 1.09 295 1.09 296 1.10 15 1.51
30 0.103 0.847 0.882- 452 1.22 483 1.42 26 1.47
31 0.135 0.730 0.922- 451 1.22 483 1.44 27 1.49
32 0.019 0.747 0.844- 35 1.40 33 1.40 483 1.43
33 0.964 0.798 0.828- 298 1.08 34 1.38 32 1.40
34 0.895 0.775 0.805- 297 1.08 33 1.38 37 1.40
35 0.005 0.674 0.825- 299 1.09 32 1.40 36 1.41
36 0.935 0.652 0.802- 300 1.09 35 1.41 37 1.41
37 0.876 0.702 0.797- 34 1.40 36 1.41 38 1.57
38 0.794 0.685 0.778- 39 1.53 37 1.57 45 1.58 46 1.58
39 0.784 0.703 0.697- 40 1.40 42 1.40 38 1.53
40 0.774 0.774 0.674- 302 1.08 41 1.38 39 1.40
41 0.768 0.792 0.601- 301 1.09 40 1.38 44 1.40
42 0.787 0.648 0.644- 303 1.08 43 1.38 39 1.40
43 0.781 0.663 0.571- 304 1.09 42 1.38 44 1.40
44 0.773 0.736 0.548- 43 1.40 486 1.40 41 1.40
45 0.766 0.605 0.791- 500 1.36 498 1.37 499 1.37 38 1.58
46 0.741 0.733 0.827- 496 1.35 495 1.37 497 1.37 38 1.58
47 0.793 0.823 0.371- 50 1.38 48 1.39 54 1.46
48 0.812 0.752 0.354- 49 1.38 47 1.39 53 1.46
49 0.831 0.734 0.283- 305 1.09 48 1.38 52 1.38
50 0.794 0.881 0.323- 306 1.08 47 1.38 51 1.40
51 0.812 0.863 0.251- 455 1.36 52 1.40 50 1.40
52 0.826 0.791 0.232- 307 1.07 49 1.38 51 1.40
53 0.802 0.705 0.418- 453 1.22 486 1.43 48 1.46
54 0.766 0.825 0.447- 454 1.22 486 1.42 47 1.46
55 0.782 0.973 0.182- 455 1.38 58 1.38 56 1.38
56 0.780 1.000 0.111- 309 1.08 55 1.38 57 1.39
57 0.746 0.065 0.095- 308 1.08 60 1.39 56 1.39
58 0.747 0.013 0.236- 310 1.08 55 1.38 59 1.38
59 0.717 0.080 0.219- 311 1.08 58 1.38 60 1.40
60 0.714 0.109 0.149- 57 1.39 59 1.40 61 1.54
61 0.660 0.171 0.133- 75 1.51 60 1.54 62 1.54 74 1.56
62 0.662 0.233 0.189- 63 1.40 65 1.41 61 1.54
63 0.630 0.224 0.258- 313 1.09 64 1.39 62 1.40
64 0.631 0.278 0.311- 312 1.07 67 1.38 63 1.39
65 0.690 0.303 0.173- 314 1.09 66 1.39 62 1.41
66 0.685 0.359 0.224- 315 1.08 65 1.39 67 1.40
67 0.658 0.346 0.294- 64 1.38 66 1.40 456 1.41
68 0.592 0.431 0.365- 456 1.37 71 1.40 69 1.40
69 0.527 0.390 0.366- 317 1.08 70 1.39 68 1.40
70 0.459 0.425 0.368- 316 1.09 73 1.39 69 1.39
71 0.591 0.507 0.377- 318 1.09 72 1.39 68 1.40
72 0.523 0.540 0.376- 71 1.39 73 1.40 76 1.48
73 0.458 0.501 0.369- 70 1.39 72 1.40 77 1.47
74 0.587 0.127 0.136- 321 1.07 320 1.09 319 1.10 61 1.56
75 0.660 0.204 0.058- 324 1.08 322 1.08 323 1.09 61 1.51
76 0.507 0.619 0.371- 458 1.23 485 1.41 72 1.48
77 0.398 0.553 0.356- 457 1.22 485 1.45 73 1.47
78 0.397 0.690 0.330- 81 1.39 79 1.41 485 1.41
79 0.434 0.755 0.313- 326 1.08 80 1.40 78 1.41
80 0.397 0.816 0.286- 325 1.08 83 1.40 79 1.40
81 0.321 0.691 0.322- 327 1.09 82 1.38 78 1.39
82 0.286 0.753 0.298- 328 1.07 81 1.38 83 1.39
83 0.321 0.817 0.279- 82 1.39 80 1.40 84 1.54
84 0.276 0.885 0.256- 85 1.52 91 1.53 92 1.53 83 1.54
85 0.273 0.944 0.315- 88 1.39 86 1.40 84 1.52
86 0.216 0.995 0.321- 330 1.09 87 1.39 85 1.40
87 0.220 0.051 0.372- 329 1.09 86 1.39 90 1.40
88 0.332 0.949 0.363- 331 1.09 89 1.38 85 1.39
89 0.337 0.006 0.412- 332 1.09 88 1.38 90 1.40
90 0.281 0.058 0.417- 488 1.40 87 1.40 89 1.40
91 0.306 0.920 0.187- 506 1.35 505 1.35 504 1.35 84 1.53
92 0.198 0.860 0.236- 501 1.35 503 1.37 502 1.37 84 1.53
93 0.303 0.151 0.587- 96 1.37 94 1.38 100 1.45
94 0.245 0.190 0.560- 93 1.38 95 1.39 99 1.47
95 0.200 0.229 0.608- 333 1.09 94 1.39 98 1.39
96 0.318 0.140 0.659- 334 1.08 93 1.37 97 1.39
97 0.265 0.167 0.706- 461 1.38 96 1.39 98 1.41
98 0.211 0.216 0.682- 335 1.08 95 1.39 97 1.41
99 0.235 0.170 0.483- 459 1.23 488 1.44 94 1.47
100 0.336 0.107 0.529- 460 1.23 488 1.41 93 1.45
101 0.310 0.084 0.792- 102 1.38 104 1.39 461 1.40
102 0.378 0.106 0.817- 337 1.09 103 1.38 101 1.38
103 0.428 0.054 0.835- 336 1.08 102 1.38 106 1.39
104 0.292 0.010 0.786- 338 1.08 105 1.39 101 1.39
105 0.347 0.958 0.797- 339 1.09 104 1.39 106 1.39
106 0.416 0.980 0.819- 105 1.39 103 1.39 107 1.51
107 0.479 0.928 0.830- 106 1.51 120 1.51 121 1.56 108 1.58
108 0.549 0.960 0.793- 111 1.40 109 1.41 107 1.58
109 0.549 0.025 0.752- 341 1.08 110 1.39 108 1.41
110 0.613 0.061 0.729- 340 1.09 109 1.39 113 1.40
111 0.618 0.925 0.794- 342 1.09 108 1.40 112 1.41
112 0.682 0.958 0.768- 343 1.09 113 1.40 111 1.41
113 0.682 0.030 0.742- 110 1.40 112 1.40 462 1.42
114 0.801 0.094 0.764- 462 1.39 115 1.39 117 1.43
115 0.823 0.050 0.822- 345 1.08 116 1.39 114 1.39
116 0.879 0.070 0.868- 344 1.09 115 1.39 119 1.39
117 0.842 0.158 0.749- 346 1.09 118 1.40 114 1.43
118 0.903 0.175 0.792- 119 1.39 117 1.40 122 1.50
119 0.923 0.128 0.848- 116 1.39 118 1.39 123 1.46
120 0.461 0.855 0.797- 349 1.09 348 1.09 347 1.10 107 1.51
121 0.475 0.911 0.913- 350 1.09 351 1.10 352 1.10 107 1.56
122 0.962 0.232 0.786- 464 1.22 487 1.46 118 1.50
123 0.002 0.136 0.854- 487 1.41 267 1.43 119 1.46
124 0.085 0.252 0.852- 125 1.39 127 1.40 487 1.45
125 0.155 0.228 0.839- 354 1.08 124 1.39 126 1.39
126 0.218 0.269 0.855- 353 1.09 125 1.39 129 1.40
127 0.079 0.321 0.882- 355 1.08 124 1.40 128 1.41
128 0.142 0.362 0.900- 356 1.08 127 1.41 129 1.42
129 0.215 0.338 0.889- 126 1.40 128 1.42 130 1.61
130 0.290 0.382 0.899- 137 1.57 138 1.61 129 1.61 131 1.61
131 0.361 0.334 0.917- 134 1.40 132 1.42 130 1.61
132 0.432 0.361 0.930- 358 1.09 131 1.42 133 1.42
133 0.494 0.315 0.939- 357 1.09 136 1.41 132 1.42
134 0.356 0.258 0.928- 359 1.08 135 1.38 131 1.40
135 0.415 0.213 0.938- 360 1.08 134 1.38 136 1.40
136 0.486 0.238 0.938- 135 1.40 133 1.41 490 1.44
137 0.294 0.422 0.823- 511 1.35 510 1.36 512 1.37 130 1.57
138 0.288 0.448 0.958- 508 1.36 507 1.36 509 1.37 130 1.61
139 0.647 0.108 0.921- 140 1.39 142 1.40 146 1.52
140 0.590 0.067 0.949- 141 1.38 139 1.39 145 1.45
141 0.597 0.994 0.967- 361 1.07 144 1.37 140 1.38
142 0.717 0.077 0.922- 362 1.09 139 1.40 143 1.44
143 0.724 0.000 0.938- 467 1.37 144 1.39 142 1.44
144 0.661 0.959 0.951- 363 1.08 141 1.37 143 1.39
145 0.529 0.113 0.967- 465 1.23 490 1.42 140 1.45
146 0.618 0.185 0.912- 466 1.22 490 1.45 139 1.52
147 0.805 0.898 0.975- 150 1.40 148 1.40 467 1.43
148 0.759 0.858 0.022- 365 1.08 149 1.40 147 1.40
149 0.784 0.794 0.054- 364 1.09 148 1.40 152 1.40
150 0.876 0.873 0.964- 366 1.09 151 1.39 147 1.40
151 0.900 0.809 0.998- 367 1.09 150 1.39 152 1.40
152 0.855 0.767 0.043- 151 1.40 149 1.40 153 1.54
153 0.883 0.697 0.080- 167 1.52 154 1.52 166 1.53 152 1.54
154 0.920 0.648 0.024- 157 1.39 155 1.40 153 1.52
155 0.994 0.628 0.026- 369 1.09 156 1.39 154 1.40
156 0.022 0.576 0.979- 368 1.09 159 1.38 155 1.39
157 0.875 0.616 0.972- 370 1.09 158 1.37 154 1.39
158 0.902 0.563 0.926- 371 1.08 157 1.37 159 1.39
159 0.974 0.541 0.932- 156 1.38 158 1.39 468 1.40
160 0.946 0.446 0.855- 468 1.38 163 1.39 161 1.41
161 0.890 0.417 0.898- 373 1.09 162 1.38 160 1.41
162 0.829 0.386 0.866- 372 1.09 165 1.38 161 1.38
163 0.947 0.442 0.779- 374 1.09 164 1.38 160 1.39
164 0.886 0.411 0.748- 163 1.38 165 1.39 168 1.48
165 0.829 0.385 0.791- 162 1.38 164 1.39 169 1.45
166 0.821 0.654 0.115- 376 1.09 375 1.09 377 1.10 153 1.53
167 0.941 0.712 0.138- 380 1.08 378 1.09 379 1.10 153 1.52
168 0.869 0.394 0.671- 470 1.22 489 1.44 164 1.48
169 0.776 0.348 0.745- 469 1.22 489 1.42 165 1.45
170 0.783 0.301 0.619- 173 1.39 171 1.40 489 1.41
171 0.809 0.304 0.547- 382 1.09 172 1.38 170 1.40
172 0.801 0.243 0.503- 381 1.08 171 1.38 175 1.40
173 0.745 0.239 0.642- 383 1.08 174 1.37 170 1.39
174 0.738 0.179 0.598- 384 1.08 173 1.37 175 1.38
175 0.767 0.179 0.528- 174 1.38 172 1.40 176 1.51
176 0.751 0.117 0.477- 175 1.51 177 1.51 184 1.53 183 1.59
177 0.816 0.075 0.448- 180 1.39 178 1.40 176 1.51
178 0.866 0.043 0.496- 386 1.09 179 1.39 177 1.40
179 0.919 0.995 0.471- 385 1.09 178 1.39 182 1.40
180 0.825 0.065 0.373- 387 1.08 181 1.37 177 1.39
181 0.879 0.019 0.348- 388 1.08 180 1.37 182 1.39
182 0.923 0.981 0.396- 492 1.39 181 1.39 179 1.40
183 0.700 0.056 0.513- 516 1.34 517 1.37 518 1.37 176 1.59
184 0.710 0.155 0.415- 515 1.34 514 1.35 513 1.37 176 1.53
185 0.018 0.814 0.349- 188 1.37 186 1.39 192 1.47
186 0.006 0.844 0.280- 187 1.38 185 1.39 191 1.45
187 0.029 0.812 0.216- 389 1.09 186 1.38 190 1.39
188 0.061 0.753 0.358- 390 1.09 185 1.37 189 1.39
189 0.091 0.725 0.294- 473 1.39 188 1.39 190 1.40
190 0.070 0.748 0.224- 391 1.09 187 1.39 189 1.40
191 0.979 0.918 0.289- 471 1.22 492 1.45 186 1.45
192 0.993 0.865 0.405- 472 1.23 492 1.40 185 1.47
193 0.141 0.615 0.270- 194 1.38 473 1.39 196 1.39
194 0.101 0.568 0.314- 393 1.09 195 1.37 193 1.38
195 0.059 0.516 0.280- 392 1.08 194 1.37 198 1.40
196 0.152 0.605 0.196- 394 1.09 193 1.39 197 1.39
197 0.111 0.551 0.163- 395 1.09 196 1.39 198 1.40
198 0.060 0.510 0.203- 197 1.40 195 1.40 199 1.52
199 0.013 0.452 0.167- 198 1.52 213 1.53 212 1.53 200 1.54
200 0.931 0.471 0.159- 201 1.40 203 1.40 199 1.54
201 0.886 0.478 0.219- 397 1.09 202 1.39 200 1.40
202 0.810 0.486 0.212- 396 1.08 201 1.39 205 1.41
203 0.897 0.471 0.090- 398 1.08 204 1.39 200 1.40
204 0.822 0.482 0.082- 399 1.09 205 1.39 203 1.39
205 0.778 0.493 0.143- 204 1.39 202 1.41 474 1.42
206 0.676 0.574 0.163- 474 1.39 207 1.40 209 1.41
207 0.688 0.580 0.238- 401 1.07 208 1.37 206 1.40
208 0.676 0.644 0.275- 400 1.08 207 1.37 211 1.37
209 0.639 0.629 0.124- 402 1.09 210 1.41 206 1.41
210 0.622 0.693 0.162- 211 1.39 209 1.41 214 1.52
211 0.646 0.700 0.235- 208 1.37 210 1.39 215 1.44
212 0.016 0.386 0.217- 404 1.08 405 1.10 403 1.10 199 1.53
213 0.046 0.437 0.092- 407 1.09 406 1.09 408 1.09 199 1.53
214 0.584 0.764 0.145- 476 1.23 491 1.46 210 1.52
215 0.632 0.772 0.263- 475 1.23 491 1.41 211 1.44
216 0.558 0.877 0.229- 217 1.36 491 1.42 219 1.44
217 0.552 0.897 0.301- 410 1.09 216 1.36 218 1.48
218 0.534 0.973 0.320- 409 1.10 217 1.48 524 1.48 221 1.49
219 0.534 0.929 0.174- 411 1.09 220 1.37 216 1.44
220 0.502 0.994 0.192- 412 1.08 219 1.37 221 1.45
221 0.494 0.019 0.267- 222 1.39 220 1.45 218 1.49
222 0.458 0.081 0.291- 221 1.39 223 1.47 230 1.49
223 0.455 0.118 0.362- 226 1.40 224 1.42 222 1.47
224 0.397 0.167 0.382- 414 1.08 225 1.39 223 1.42
225 0.402 0.214 0.441- 413 1.10 224 1.39 228 1.39
226 0.515 0.116 0.410- 415 1.08 227 1.37 223 1.40
227 0.517 0.159 0.471- 416 1.08 226 1.37 228 1.40
228 0.463 0.211 0.486- 225 1.39 494 1.40 227 1.40
229 0.500 0.270 0.202- 523 1.34 522 1.34
230 0.408 0.118 0.239- 521 1.35 520 1.37 519 1.38 222 1.49
231 0.458 0.285 0.672- 234 1.39 232 1.39 238 1.49
232 0.530 0.260 0.661- 233 1.38 231 1.39 237 1.44
233 0.585 0.270 0.711- 417 1.08 232 1.38 236 1.38
234 0.443 0.328 0.732- 418 1.08 231 1.39 235 1.40
235 0.503 0.349 0.775- 479 1.38 236 1.39 234 1.40
236 0.571 0.316 0.769- 419 1.09 233 1.38 235 1.39
237 0.541 0.252 0.584- 477 1.22 494 1.43 232 1.44
238 0.419 0.280 0.601- 478 1.22 494 1.42 231 1.49
239 0.507 0.476 0.778- 242 1.39 240 1.39 479 1.40
240 0.484 0.479 0.705- 421 1.08 241 1.38 239 1.39
241 0.484 0.546 0.670- 420 1.09 240 1.38 244 1.39
242 0.532 0.538 0.814- 422 1.09 239 1.39 243 1.39
243 0.531 0.604 0.777- 423 1.09 242 1.39 244 1.40
244 0.507 0.609 0.705- 241 1.39 243 1.40 245 1.52
245 0.506 0.678 0.659- 259 1.51 244 1.52 246 1.53 258 1.54
246 0.434 0.684 0.617- 247 1.40 249 1.41 245 1.53
247 0.432 0.715 0.547- 425 1.09 248 1.39 246 1.40
248 0.367 0.721 0.509- 424 1.09 251 1.39 247 1.39
249 0.368 0.662 0.648- 426 1.09 250 1.39 246 1.41
250 0.302 0.667 0.610- 427 1.09 251 1.39 249 1.39
251 0.303 0.696 0.540- 248 1.39 250 1.39 480 1.41
252 0.209 0.772 0.516- 480 1.38 255 1.40 253 1.40
253 0.236 0.832 0.477- 429 1.08 254 1.39 252 1.40
254 0.217 0.903 0.496- 428 1.09 257 1.38 253 1.39
255 0.158 0.780 0.572- 430 1.09 256 1.38 252 1.40
256 0.139 0.851 0.588- 255 1.38 257 1.40 260 1.46
257 0.170 0.912 0.554- 254 1.38 256 1.40 261 1.46
258 0.574 0.677 0.610- 431 1.10 433 1.10 432 1.10 245 1.54
259 0.509 0.744 0.708- 435 1.09 434 1.10 436 1.10 245 1.51
260 0.087 0.875 0.644- 482 1.22 493 1.45 256 1.46
261 0.144 0.978 0.591- 481 1.23 493 1.43 257 1.46
262 0.076 0.994 0.707- 493 1.38 265 1.40 263 1.41
263 0.129 0.041 0.738- 438 1.08 264 1.37 262 1.41
264 0.115 0.073 0.804- 437 1.08 263 1.37 267 1.42
265 0.013 0.977 0.745- 439 1.10 266 1.37 262 1.40
266 0.998 0.015 0.808- 440 1.07 265 1.37 267 1.42
267 0.043 0.073 0.833- 264 1.42 266 1.42 123 1.43
268 0.006 0.081 0.057- 528 1.41 269 1.54 275 1.57 276 1.58
269 0.954 0.141 0.028- 270 1.40 272 1.40 268 1.54
270 0.886 0.140 0.062- 442 1.08 271 1.39 269 1.40
271 0.834 0.195 0.050- 441 1.08 270 1.39 274 1.39
272 0.968 0.200 0.981- 443 1.08 273 1.40 269 1.40
273 0.914 0.252 0.966- 444 1.10 274 1.39 272 1.40
274 0.848 0.251 0.001- 446 1.10 273 1.39 271 1.39
275 0.983 0.002 0.032- 463 1.26 529 1.45 530 1.48 268 1.57
276 0.090 0.088 0.038- 525 1.35 526 1.36 527 1.36 268 1.58
277 0.885 0.333 0.402- 3 1.09
278 0.960 0.117 0.250- 4 1.09
279 0.868 0.335 0.265- 6 1.09
280 0.176 0.200 0.234- 11 1.09
281 0.051 0.198 0.269- 10 1.08
282 0.987 0.297 0.069- 12 1.08
283 0.116 0.307 0.034- 13 1.08
284 0.362 0.029 0.110- 18 1.08
285 0.309 0.142 0.163- 17 1.07
286 0.214 0.191 0.958- 19 1.08
287 0.246 0.071 0.913- 20 1.08
288 0.268 0.724 0.013- 24 1.09
289 0.349 0.832 0.025- 23 1.09
290 0.181 0.969 0.929- 25 1.08
291 0.277 0.322 0.187- 28 1.10
292 0.344 0.260 0.152- 28 1.10
293 0.278 0.229 0.216- 28 1.09
294 0.222 0.302 0.999- 29 1.09
295 0.309 0.315 0.040- 29 1.09
296 0.231 0.363 0.074- 29 1.10
297 0.856 0.818 0.796- 34 1.08
298 0.973 0.855 0.836- 33 1.08
299 0.047 0.632 0.833- 35 1.09
300 0.927 0.594 0.790- 36 1.09
301 0.760 0.848 0.584- 41 1.09
302 0.771 0.820 0.712- 40 1.08
303 0.794 0.590 0.658- 42 1.08
304 0.784 0.620 0.531- 43 1.09
305 0.846 0.679 0.266- 49 1.09
306 0.781 0.934 0.345- 50 1.08
307 0.834 0.782 0.175- 52 1.07
308 0.745 0.083 0.039- 57 1.08
309 0.807 0.968 0.070- 56 1.08
310 0.741 0.994 0.292- 58 1.08
311 0.691 0.107 0.264- 59 1.08
312 0.611 0.265 0.365- 64 1.07
313 0.604 0.172 0.272- 63 1.09
314 0.710 0.318 0.119- 65 1.09
315 0.699 0.415 0.210- 66 1.08
316 0.409 0.393 0.363- 70 1.09
317 0.529 0.331 0.360- 69 1.08
318 0.642 0.537 0.378- 71 1.09
319 0.593 0.080 0.100- 74 1.10
320 0.540 0.159 0.119- 74 1.09
321 0.581 0.106 0.191- 74 1.07
322 0.703 0.244 0.045- 75 1.08
323 0.607 0.229 0.050- 75 1.09
324 0.664 0.160 0.020- 75 1.08
325 0.429 0.864 0.274- 80 1.08
326 0.492 0.760 0.321- 79 1.08
327 0.288 0.643 0.335- 81 1.09
328 0.228 0.748 0.296- 82 1.07
329 0.173 0.088 0.377- 87 1.09
330 0.168 0.993 0.286- 86 1.09
331 0.375 0.909 0.363- 88 1.09
332 0.383 0.008 0.449- 89 1.09
333 0.156 0.264 0.589- 95 1.09
334 0.362 0.104 0.676- 96 1.08
335 0.174 0.240 0.721- 98 1.08
336 0.480 0.069 0.859- 103 1.08
337 0.390 0.164 0.822- 102 1.09
338 0.238 0.991 0.772- 104 1.08
339 0.333 0.901 0.789- 105 1.09
340 0.609 0.114 0.703- 110 1.09
341 0.499 0.052 0.737- 109 1.08
342 0.623 0.871 0.817- 111 1.09
343 0.733 0.926 0.770- 112 1.09
344 0.894 0.037 0.916- 116 1.09
345 0.795 0.998 0.829- 115 1.08
346 0.827 0.193 0.702- 117 1.09
347 0.415 0.829 0.824- 120 1.10
348 0.508 0.819 0.806- 120 1.09
349 0.449 0.858 0.739- 120 1.09
350 0.467 0.961 0.946- 121 1.09
351 0.520 0.878 0.934- 121 1.10
352 0.424 0.879 0.921- 121 1.10
353 0.269 0.245 0.838- 126 1.09
354 0.166 0.177 0.813- 125 1.08
355 0.027 0.347 0.893- 127 1.08
356 0.132 0.415 0.924- 128 1.08
357 0.548 0.340 0.943- 133 1.09
358 0.443 0.419 0.932- 132 1.09
359 0.304 0.230 0.932- 134 1.08
360 0.403 0.155 0.946- 135 1.08
361 0.553 0.966 0.992- 141 1.07
362 0.765 0.111 0.915- 142 1.09
363 0.665 0.900 0.953- 144 1.08
364 0.746 0.766 0.090- 149 1.09
365 0.707 0.878 0.040- 148 1.08
366 0.916 0.907 0.936- 150 1.09
367 0.956 0.791 0.988- 151 1.09
368 0.080 0.562 0.978- 156 1.09
369 0.032 0.651 0.065- 155 1.09
370 0.818 0.632 0.968- 157 1.09
371 0.865 0.539 0.887- 158 1.08
372 0.784 0.363 0.897- 162 1.09
373 0.893 0.421 0.957- 161 1.09
374 0.994 0.461 0.747- 163 1.09
375 0.793 0.683 0.159- 166 1.09
376 0.843 0.604 0.137- 166 1.09
377 0.778 0.639 0.075- 166 1.10
378 0.990 0.732 0.112- 167 1.09
379 0.954 0.661 0.168- 167 1.10
380 0.925 0.752 0.179- 167 1.08
381 0.820 0.247 0.448- 172 1.08
382 0.840 0.351 0.527- 171 1.09
383 0.727 0.234 0.698- 173 1.08
384 0.711 0.132 0.620- 174 1.08
385 0.956 0.968 0.509- 179 1.09
386 0.861 0.055 0.554- 178 1.09
387 0.793 0.092 0.332- 180 1.08
388 0.886 0.012 0.289- 181 1.08
389 0.018 0.838 0.164- 187 1.09
390 0.078 0.734 0.411- 188 1.09
391 0.092 0.721 0.176- 190 1.09
392 0.024 0.483 0.314- 195 1.08
393 0.099 0.578 0.373- 194 1.09
394 0.187 0.641 0.164- 196 1.09
395 0.116 0.543 0.104- 197 1.09
396 0.780 0.485 0.263- 202 1.08
397 0.907 0.475 0.275- 201 1.09
398 0.930 0.466 0.042- 203 1.08
399 0.798 0.487 0.027- 204 1.09
400 0.689 0.651 0.332- 208 1.08
401 0.710 0.534 0.268- 207 1.07
402 0.627 0.622 0.066- 209 1.09
403 0.072 0.363 0.220- 212 1.10
404 0.978 0.345 0.198- 212 1.08
405 0.999 0.400 0.273- 212 1.10
406 0.044 0.485 0.057- 213 1.09
407 0.018 0.394 0.062- 213 1.09
408 0.103 0.420 0.098- 213 1.09
409 0.509 0.975 0.375- 218 1.10
410 0.566 0.861 0.346- 217 1.09
411 0.534 0.911 0.118- 219 1.09
412 0.482 0.026 0.147- 220 1.08
413 0.355 0.249 0.456- 225 1.10
414 0.345 0.167 0.355- 224 1.08
415 0.561 0.082 0.396- 226 1.08
416 0.563 0.151 0.507- 227 1.08
417 0.640 0.253 0.697- 233 1.08
418 0.390 0.354 0.738- 234 1.08
419 0.616 0.335 0.804- 236 1.09
420 0.462 0.548 0.615- 241 1.09
421 0.464 0.432 0.676- 240 1.08
422 0.553 0.533 0.870- 242 1.09
423 0.551 0.652 0.806- 243 1.09
424 0.366 0.746 0.455- 248 1.09
425 0.482 0.735 0.522- 247 1.09
426 0.367 0.639 0.704- 249 1.09
427 0.251 0.648 0.634- 250 1.09
428 0.240 0.951 0.468- 254 1.09
429 0.273 0.823 0.432- 253 1.08
430 0.135 0.735 0.604- 255 1.09
431 0.622 0.666 0.645- 258 1.10
432 0.583 0.730 0.583- 258 1.10
433 0.571 0.633 0.569- 258 1.10
434 0.463 0.741 0.746- 259 1.10
435 0.506 0.794 0.677- 259 1.09
436 0.560 0.746 0.740- 259 1.10
437 0.159 0.095 0.836- 264 1.08
438 0.181 0.045 0.712- 263 1.08
439 0.978 0.931 0.728- 265 1.10
440 0.950 0.001 0.839- 266 1.07
441 0.787 0.195 0.086- 271 1.08
442 0.875 0.100 0.104- 270 1.08
443 0.022 0.213 0.962- 272 1.08
444 0.930 0.299 0.932- 273 1.10
445 0.065 0.151 0.498- 484 1.02
446 0.807 0.295 0.994- 274 1.10
447 0.982 0.269 0.519- 7 1.25
448 0.051 0.074 0.373- 8 1.23
449 0.933 0.238 0.178- 5 1.39 9 1.41
450 0.320 0.965 0.994- 22 1.38 21 1.41
451 0.140 0.664 0.924- 31 1.22
452 0.080 0.895 0.842- 30 1.22
453 0.813 0.639 0.423- 53 1.22
454 0.740 0.876 0.479- 54 1.22
455 0.819 0.908 0.192- 51 1.36 55 1.38
456 0.659 0.402 0.348- 68 1.37 67 1.41
457 0.334 0.539 0.345- 77 1.22
458 0.550 0.670 0.378- 76 1.23
459 0.193 0.195 0.437- 99 1.23
460 0.394 0.074 0.533- 100 1.23
461 0.260 0.139 0.776- 97 1.38 101 1.40
462 0.742 0.074 0.720- 114 1.39 113 1.42
463 0.985 0.991 0.964- 275 1.26
464 0.967 0.287 0.749- 122 1.22
465 0.476 0.095 0.004- 145 1.23
466 0.650 0.240 0.892- 146 1.22
467 0.791 0.968 0.943- 143 1.37 147 1.43
468 0.002 0.484 0.889- 160 1.38 159 1.40
469 0.722 0.315 0.767- 169 1.22
470 0.905 0.408 0.616- 168 1.22
471 0.970 0.964 0.242- 191 1.22
472 0.995 0.857 0.471- 192 1.23
473 0.153 0.682 0.304- 193 1.39 189 1.39
474 0.705 0.514 0.127- 206 1.39 205 1.42
475 0.652 0.795 0.322- 215 1.23
476 0.552 0.782 0.088- 214 1.23
477 0.599 0.255 0.551- 237 1.22
478 0.357 0.301 0.586- 238 1.22
479 0.503 0.411 0.818- 235 1.38 239 1.40
480 0.236 0.703 0.502- 252 1.38 251 1.41
481 0.160 0.042 0.584- 261 1.23
482 0.046 0.838 0.682- 260 1.22
483 0.083 0.772 0.880- 30 1.42 32 1.43 31 1.44
484 0.023 0.160 0.464- 445 1.02 8 1.39 7 1.41
485 0.432 0.625 0.354- 76 1.41 78 1.41 77 1.45
486 0.775 0.752 0.474- 44 1.40 54 1.42 53 1.43
487 0.021 0.208 0.833- 123 1.41 124 1.45 122 1.46
488 0.285 0.111 0.471- 90 1.40 100 1.41 99 1.44
489 0.802 0.353 0.672- 170 1.41 169 1.42 168 1.44
490 0.543 0.184 0.937- 145 1.42 136 1.44 146 1.45
491 0.590 0.809 0.210- 215 1.41 216 1.42 214 1.46
492 0.969 0.927 0.367- 182 1.39 192 1.40 191 1.45
493 0.094 0.953 0.646- 262 1.38 261 1.43 260 1.45
494 0.471 0.251 0.551- 228 1.40 238 1.42 237 1.43
495 0.670 0.718 0.809- 46 1.37
496 0.748 0.719 0.900- 46 1.35
497 0.747 0.807 0.821- 46 1.37
498 0.814 0.553 0.768- 45 1.37
499 0.751 0.588 0.863- 45 1.37
500 0.702 0.592 0.755- 45 1.36
501 0.152 0.909 0.206- 92 1.35
502 0.201 0.803 0.187- 92 1.37
503 0.166 0.839 0.300- 92 1.37
504 0.317 0.871 0.133- 91 1.35
505 0.259 0.972 0.161- 91 1.35
506 0.371 0.952 0.199- 91 1.35
507 0.220 0.462 0.984- 138 1.36
508 0.332 0.436 0.016- 138 1.36
509 0.312 0.513 0.929- 138 1.37
510 0.243 0.475 0.818- 137 1.36
511 0.360 0.453 0.810- 137 1.35
512 0.281 0.375 0.766- 137 1.37
513 0.755 0.195 0.371- 184 1.37
514 0.673 0.109 0.372- 184 1.35
515 0.662 0.203 0.443- 184 1.34
516 0.681 0.004 0.464- 183 1.34
517 0.735 0.022 0.569- 183 1.37
518 0.636 0.082 0.541- 183 1.37
519 0.341 0.084 0.247- 230 1.38
520 0.394 0.190 0.251- 230 1.37
521 0.429 0.116 0.168- 230 1.35
522 0.514 0.303 0.138- 229 1.34
523 0.466 0.321 0.241- 229 1.34
524 0.605 0.009 0.329- 218 1.48
525 0.103 0.149 0.998- 276 1.35
526 0.131 0.089 0.099- 276 1.36
527 0.116 0.032 0.997- 276 1.36
528 0.002 0.085 0.133- 268 1.41
529 0.912 0.991 0.064- 275 1.45
530 0.025 0.950 0.077- 275 1.48
LATTYP: Found a simple cubic cell.
ALAT = 18.3072193500
Lattice vectors:
A1 = ( 18.3072193500, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 18.3072193500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3072193500)
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 : 6135.7429
direct lattice vectors reciprocal lattice vectors
18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000
0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000
0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260
length of vectors
18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260
position of ions in fractional coordinates (direct lattice)
0.958288860 0.168086660 0.356927900
0.940631810 0.229390710 0.398137110
0.901218000 0.287015710 0.367875150
0.941330090 0.163012050 0.283367940
0.916220220 0.227160580 0.251299230
0.890094520 0.286416660 0.292562520
0.980704140 0.224425520 0.467800610
0.014480170 0.125431630 0.396445370
0.008553260 0.237337250 0.165653090
0.062704320 0.215167570 0.214497120
0.135805470 0.219295380 0.194665570
0.029393370 0.271143070 0.101082000
0.102348280 0.277087850 0.082895340
0.157636590 0.247910350 0.127525040
0.236767530 0.249223900 0.103584640
0.257972120 0.176626840 0.066561490
0.298100310 0.127166490 0.106838120
0.323640280 0.061721180 0.079229400
0.243134020 0.155015460 0.994830300
0.260929260 0.085721920 0.968199440
0.298998100 0.036749230 0.012453010
0.271614690 0.909157780 0.980628110
0.295144410 0.837955510 0.000147060
0.251047380 0.776434230 0.992271680
0.203621650 0.917627600 0.946893810
0.164268230 0.854350370 0.933558160
0.184856780 0.784913730 0.955854490
0.286601460 0.265604250 0.169282140
0.249936790 0.311416450 0.050964000
0.103362260 0.846833850 0.882018550
0.135202850 0.730431090 0.921763010
0.018697700 0.746677730 0.843627950
0.963621280 0.797513680 0.828035150
0.895263310 0.775352480 0.805340100
0.004812070 0.673701720 0.825253570
0.934864030 0.652060650 0.801833210
0.876225320 0.701608430 0.797000530
0.794371460 0.685220710 0.778275230
0.783605820 0.702540520 0.697389330
0.774074490 0.774432670 0.673803300
0.768477280 0.791810410 0.600563530
0.786847430 0.647507490 0.644488880
0.780812890 0.663397960 0.570957430
0.772947820 0.735884040 0.548324760
0.765736140 0.604764860 0.791236110
0.740937710 0.732549750 0.827157790
0.792914710 0.822889580 0.371351540
0.812350900 0.751653840 0.353777240
0.830515930 0.734332570 0.282595580
0.793902990 0.880715550 0.323302430
0.811842920 0.863171360 0.251012640
0.826150670 0.790514800 0.232374230
0.802094640 0.705062760 0.417822310
0.766352660 0.824592860 0.446550240
0.781585790 0.972873390 0.182082550
0.779875860 0.999663090 0.111404920
0.745616520 0.065422880 0.095269710
0.747337320 0.012610570 0.236401650
0.717312940 0.079917300 0.219455890
0.713985860 0.108685530 0.148831610
0.659988390 0.171016520 0.133030950
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0.652268060 0.795039310 0.322202880
0.552267940 0.782071930 0.088291250
0.599143420 0.255457430 0.550790680
0.357059170 0.300511370 0.585503300
0.502996760 0.411059950 0.817910500
0.236004760 0.702967020 0.502007590
0.160302000 0.042488280 0.583508870
0.046377730 0.837989450 0.681718940
0.082973430 0.771850880 0.879762110
0.022758500 0.160250860 0.463524540
0.431570330 0.624943550 0.353552680
0.775009740 0.752478710 0.473704350
0.020793910 0.208046160 0.833393580
0.285285360 0.110911260 0.471122790
0.801701230 0.353402540 0.672129960
0.542864000 0.183533530 0.937043020
0.590292910 0.809105320 0.210077110
0.968780480 0.927493640 0.366912070
0.093886440 0.953263370 0.645560240
0.470803140 0.251481300 0.550774140
0.669983310 0.717862770 0.808969210
0.748488920 0.719380630 0.899524130
0.746922690 0.806886330 0.820969260
0.814273710 0.553215440 0.767863170
0.751286320 0.588312940 0.862721550
0.702394220 0.591820440 0.754867960
0.152475610 0.909380780 0.206343800
0.200908270 0.803486660 0.187269340
0.165999080 0.839354750 0.300207420
0.316812080 0.870765610 0.133132060
0.259135540 0.971515750 0.161407730
0.371235510 0.952001690 0.199041580
0.219653910 0.461702320 0.983823800
0.331533650 0.436449740 0.016160450
0.312416190 0.512590620 0.929234440
0.242525860 0.474799650 0.817916950
0.359864950 0.452958470 0.810204100
0.281195430 0.375103340 0.766083970
0.754955670 0.195061210 0.370541670
0.672953530 0.108900370 0.371746020
0.661536440 0.203190860 0.443191490
0.681182900 0.004314500 0.463997450
0.735016760 0.021735610 0.569042590
0.636296780 0.081545620 0.541262640
0.341277900 0.083844820 0.246951500
0.393992950 0.190231270 0.251211860
0.429117890 0.116231200 0.168248750
0.513607830 0.303146260 0.138085080
0.466010630 0.321498550 0.241338740
0.605463470 0.008616720 0.329243970
0.102714710 0.148560810 0.997552870
0.131091670 0.089420270 0.098942650
0.116327320 0.032137460 0.996895120
0.001596860 0.085160230 0.133405570
0.911642260 0.990827180 0.063968200
0.025409680 0.949989030 0.076715730
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
----------------------------------------------------------------------------------------
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)
0.054623260 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.054623260 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 1.000000000
Length of vectors
0.054623260 0.054623260 0.054623260
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= 1168
number of dos NEDOS = 301 number of ions NIONS = 530
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 5824 max aug-charges IRDMAX= 3853
dimension x,y,z NGX = 120 NGY = 120 NGZ = 120
dimension x,y,z NGXF= 240 NGYF= 240 NGZF= 240
support grid NGXF= 240 NGYF= 240 NGZF= 240
ions per type = 276 170 36 12 36
NGX,Y,Z is equivalent to a cutoff of 10.90, 10.90, 10.90 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.79, 21.79, 21.79 a.u.
SYSTEM = Optical_BPADA6FPDA_6_geofrom1019
POSCAR = Optical_BPADA6FPDA_6_geofrom1019
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 29.85 29.85 29.85*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00025 -0.00025 -0.00025 -0.00025
ROPT = -0.00025
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.766E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 1.00 16.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.73 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 1802.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.21E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.58 78.12
Fermi-wavevector in a.u.,A,eV,Ry = 1.088188 2.056378 16.111389 1.184154
Thomas-Fermi vector in A = 2.224364
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = T only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 267
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6135.74
direct lattice vectors reciprocal lattice vectors
18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000
0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000
0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260
length of vectors
18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260
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)
0.95828886 0.16808666 0.35692790
0.94063181 0.22939071 0.39813711
0.90121800 0.28701571 0.36787515
0.94133009 0.16301205 0.28336794
0.91622022 0.22716058 0.25129923
0.89009452 0.28641666 0.29256252
0.98070414 0.22442552 0.46780061
0.01448017 0.12543163 0.39644537
0.00855326 0.23733725 0.16565309
0.06270432 0.21516757 0.21449712
0.13580547 0.21929538 0.19466557
0.02939337 0.27114307 0.10108200
0.10234828 0.27708785 0.08289534
0.15763659 0.24791035 0.12752504
0.23676753 0.24922390 0.10358464
0.25797212 0.17662684 0.06656149
0.29810031 0.12716649 0.10683812
0.32364028 0.06172118 0.07922940
0.24313402 0.15501546 0.99483030
0.26092926 0.08572192 0.96819944
0.29899810 0.03674923 0.01245301
0.27161469 0.90915778 0.98062811
0.29514441 0.83795551 0.00014706
0.25104738 0.77643423 0.99227168
0.20362165 0.91762760 0.94689381
0.16426823 0.85435037 0.93355816
0.18485678 0.78491373 0.95585449
0.28660146 0.26560425 0.16928214
0.24993679 0.31141645 0.05096400
0.10336226 0.84683385 0.88201855
0.13520285 0.73043109 0.92176301
0.01869770 0.74667773 0.84362795
0.96362128 0.79751368 0.82803515
0.89526331 0.77535248 0.80534010
0.00481207 0.67370172 0.82525357
0.93486403 0.65206065 0.80183321
0.87622532 0.70160843 0.79700053
0.79437146 0.68522071 0.77827523
0.78360582 0.70254052 0.69738933
0.77407449 0.77443267 0.67380330
0.76847728 0.79181041 0.60056353
0.78684743 0.64750749 0.64448888
0.78081289 0.66339796 0.57095743
0.77294782 0.73588404 0.54832476
0.76573614 0.60476486 0.79123611
0.74093771 0.73254975 0.82715779
0.79291471 0.82288958 0.37135154
0.81235090 0.75165384 0.35377724
0.83051593 0.73433257 0.28259558
0.79390299 0.88071555 0.32330243
0.81184292 0.86317136 0.25101264
0.82615067 0.79051480 0.23237423
0.80209464 0.70506276 0.41782231
0.76635266 0.82459286 0.44655024
0.78158579 0.97287339 0.18208255
0.77987586 0.99966309 0.11140492
0.74561652 0.06542288 0.09526971
0.74733732 0.01261057 0.23640165
0.71731294 0.07991730 0.21945589
0.71398586 0.10868553 0.14883161
0.65998839 0.17101652 0.13303095
0.66240826 0.23333169 0.18945691
0.63003550 0.22350144 0.25785270
0.63077114 0.27768037 0.31115627
0.68951403 0.30333351 0.17310676
0.68491836 0.35934452 0.22416424
0.65785522 0.34597938 0.29421215
0.59181370 0.43112704 0.36531584
0.52682136 0.39036442 0.36610182
0.45900217 0.42499386 0.36761929
0.59121440 0.50670355 0.37665186
0.52326554 0.54016327 0.37638216
0.45817343 0.50110060 0.36942820
0.58712111 0.12726403 0.13630495
0.66032565 0.20447966 0.05783380
0.50658085 0.61914094 0.37091389
0.39846680 0.55308757 0.35552682
0.39674597 0.68981812 0.33008478
0.43381721 0.75512702 0.31274534
0.39668169 0.81641377 0.28625922
0.32098046 0.69060356 0.32236901
0.28582225 0.75287765 0.29815184
0.32083726 0.81729363 0.27877532
0.27573080 0.88482034 0.25626843
0.27265128 0.94361256 0.31515502
0.21622167 0.99495181 0.32065406
0.21951144 0.05113296 0.37163105
0.33150647 0.94936426 0.36287461
0.33693327 0.00588071 0.41220372
0.28095674 0.05785501 0.41655593
0.30585091 0.92023487 0.18701396
0.19837960 0.86006559 0.23627540
0.30328548 0.15070939 0.58682757
0.24482497 0.19046941 0.56031143
0.20031315 0.22926188 0.60795594
0.31806897 0.13956135 0.65920460
0.26456213 0.16658422 0.70593378
0.21050309 0.21594920 0.68205085
0.23513658 0.17009927 0.48313821
0.33586219 0.10742601 0.52923225
0.31018335 0.08358052 0.79236958
0.37756860 0.10641908 0.81730263
0.42790352 0.05350637 0.83522564
0.29243429 0.00998116 0.78555284
0.34669722 0.95809326 0.79678984
0.41587628 0.97999963 0.81915504
0.47856810 0.92781742 0.82996881
0.54941684 0.96020880 0.79302220
0.54939073 0.02525412 0.75151959
0.61292727 0.06079616 0.72905226
0.61779022 0.92544231 0.79416848
0.68248025 0.95813424 0.76814279
0.68150795 0.03014181 0.74215472
0.80081609 0.09385109 0.76376111
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position of ions in cartesian coordinates (Angst):
17.54360436 3.07719935 6.53435736
17.22035287 4.19950604 7.28878340
16.49879561 5.25445956 6.73477106
17.23313644 2.98429736 5.18767903
16.77344454 4.15867857 4.60059013
16.29515562 5.24349262 5.35600623
17.95396581 4.10860722 8.56412838
0.26509165 2.29630436 7.25781235
0.15658641 4.34498510 3.03264745
1.14794174 3.93911990 3.92684583
2.48622053 4.01468862 3.56378529
0.53811087 4.96387566 1.85053035
1.87371241 5.07270805 1.51758317
2.88588763 4.53854916 2.33462888
4.33455511 4.56259660 1.89634673
4.72275219 3.23354630 1.21855580
5.45738776 2.32806483 1.95590890
5.92495360 1.12994318 1.45047000
4.45110784 2.83790203 18.21257652
4.77688920 1.56932999 17.72503952
5.47382380 0.67277621 0.22797999
4.97250971 16.64415090 17.95257391
5.40327345 15.34063533 0.00269226
4.59597945 14.21435176 18.16573530
3.72774621 16.79920975 17.33499268
3.00729452 15.64077963 17.09085401
3.38421362 14.36958783 17.49903782
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12.90283703 9.40159121 2.31749131
11.94121445 14.55495904 5.89863880
10.11049032 14.31756237 1.61636728
10.96865001 4.67671521 10.08344579
6.53676055 5.50152757 10.71893734
9.20847202 7.52536467 14.97366693
4.32059091 12.86937143 9.19036307
2.93468388 0.77784226 10.68242488
0.84904728 15.34125667 12.48037817
1.51901278 14.13044337 16.10599792
0.41664485 2.93374765 8.48584543
7.90085270 11.44097865 6.47256646
14.18827331 13.77579280 8.67220944
0.38067867 3.80874669 15.25711907
5.22278166 2.03047677 8.62494826
14.67692027 6.46981782 12.30483061
9.93833033 3.35998859 17.15465211
10.80662178 14.81246857 3.84592773
17.73567675 16.97982951 6.71713975
1.71879965 17.45160161 11.81841292
8.61909635 4.60392332 10.08314299
12.26553142 13.14207119 14.80997677
13.70275084 13.16985899 16.46778556
13.67407752 14.77184503 15.02966432
14.90708742 10.12783641 14.05743948
13.75396345 10.77037404 15.79403265
12.85888506 10.83458661 13.81953332
2.79140444 16.64823341 3.77758121
3.67807177 14.70960653 3.42838088
3.03898157 15.36625152 5.49596309
5.79994824 15.94129702 2.43727782
4.74405117 17.78575194 2.95492672
6.79628991 17.42850376 3.64389786
4.02125231 8.45248565 18.01107811
6.06945925 7.99018113 0.29585290
5.71947172 9.38410892 17.01169872
4.43997412 8.69226134 14.97378501
6.58812658 8.29241007 14.83258418
5.14790642 6.86709912 14.02486728
13.82113905 3.57102836 6.78358763
12.31990789 1.99366296 6.80563593
12.11089272 3.71985964 8.11360382
12.47056477 0.07898650 8.49450309
13.45611305 0.39791858 10.41758751
11.64882472 1.49287355 9.90901388
6.24784937 1.53496551 4.52099528
7.21291536 3.48260559 4.59899062
7.85595534 2.12787007 3.08016677
9.40273120 5.54976508 2.52795385
8.53135882 5.88574448 4.41824125
11.08435255 0.15774818 6.02754158
1.88042073 2.71973534 18.26241920
2.39992396 1.63703650 1.81136480
2.12962976 0.58834753 18.25037763
0.02923407 1.55904701 2.44228503
16.68963482 18.13929052 1.17107987
0.46518059 17.39165755 1.40445170
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 111539
maximum and minimum number of plane-waves per node : 111539 111539
maximum number of plane-waves: 111539
maximum index in each direction:
IXMAX= 29 IYMAX= 29 IZMAX= 29
IXMIN= -29 IYMIN= -29 IZMIN= -29
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
NGX is ok and might be reduce to 120
NGY is ok and might be reduce to 120
NGZ is ok and might be reduce to 120
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1214860. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 173202. kBytes
fftplans : 123807. kBytes
grid : 347673. kBytes
one-center: 1628. kBytes
wavefun : 538550. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 59 NGY = 59 NGZ = 59
(NGX =240 NGY =240 NGZ =240)
gives a total of 205379 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1802.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 5621
Maximum index for augmentation-charges 906 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.097
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) : 0.1042545E+05 (-0.7626077E+05)
number of electron 1802.0000000 magnetization
augmentation part 1802.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -87533.18838221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6630.58785004
PAW double counting = 64661.32459242 -65082.69063075
entropy T*S EENTRO = 0.03335094
eigenvalues EBANDS = -6612.77141155
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10425.44721979 eV
energy without entropy = 10425.41386885 energy(sigma->0) = 10425.43610281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.1299752E+05 (-0.1250866E+05)
number of electron 1802.0000000 magnetization
augmentation part 1802.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -87533.18838221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6630.58785004
PAW double counting = 64661.32459242 -65082.69063075
entropy T*S EENTRO = 0.01159702
eigenvalues EBANDS = -19610.26915681
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2572.07227940 eV
energy without entropy = -2572.08387641 energy(sigma->0) = -2572.07614507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.1241819E+04 (-0.1228419E+04)
number of electron 1802.0000000 magnetization
augmentation part 1802.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -87533.18838221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6630.58785004
PAW double counting = 64661.32459242 -65082.69063075
entropy T*S EENTRO = 0.01174421
eigenvalues EBANDS = -20852.08808592
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3813.89106132 eV
energy without entropy = -3813.90280553 energy(sigma->0) = -3813.89497605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.3254405E+02 (-0.3240451E+02)
number of electron 1802.0000000 magnetization
augmentation part 1802.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -87533.18838221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6630.58785004
PAW double counting = 64661.32459242 -65082.69063075
entropy T*S EENTRO = 0.01189585
eigenvalues EBANDS = -20884.63228651
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3846.43511027 eV
energy without entropy = -3846.44700612 energy(sigma->0) = -3846.43907555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) :-0.1077690E+01 (-0.1076050E+01)
number of electron 1802.0000123 magnetization
augmentation part 108.8413158 magnetization
Broyden mixing:
rms(total) = 0.98746E+01 rms(broyden)= 0.98615E+01
rms(prec ) = 0.10778E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -87533.18838221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6630.58785004
PAW double counting = 64661.32459242 -65082.69063075
entropy T*S EENTRO = 0.01190072
eigenvalues EBANDS = -20885.70998164
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3847.51280052 eV
energy without entropy = -3847.52470124 energy(sigma->0) = -3847.51676743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) : 0.2380649E+03 (-0.4168663E+02)
number of electron 1802.0000119 magnetization
augmentation part 101.4231876 magnetization
Broyden mixing:
rms(total) = 0.53792E+01 rms(broyden)= 0.53767E+01
rms(prec ) = 0.57296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4845
1.4845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -89773.27592667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6770.01473555
PAW double counting = 96791.43065642 -97250.22190034
entropy T*S EENTRO = 0.02938902
eigenvalues EBANDS = -18509.57668726
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3609.44788236 eV
energy without entropy = -3609.47727138 energy(sigma->0) = -3609.45767870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) : 0.4742821E+02 (-0.1621951E+02)
number of electron 1802.0000118 magnetization
augmentation part 101.1746114 magnetization
Broyden mixing:
rms(total) = 0.23997E+01 rms(broyden)= 0.23989E+01
rms(prec ) = 0.24940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5372
1.0354 2.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -91160.02999919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6853.87182431
PAW double counting = 133750.43274183 -134212.90639348
entropy T*S EENTRO = 0.07155903
eigenvalues EBANDS = -17155.61125914
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3562.01967574 eV
energy without entropy = -3562.09123477 energy(sigma->0) = -3562.04352875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2776
total energy-change (2. order) : 0.2833276E+01 (-0.2778994E+01)
number of electron 1802.0000118 magnetization
augmentation part 100.8891083 magnetization
Broyden mixing:
rms(total) = 0.96464E+00 rms(broyden)= 0.96416E+00
rms(prec ) = 0.10089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.3443 1.0843 1.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -91687.78816382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6889.46784025
PAW double counting = 156531.92900076 -156995.21241436
entropy T*S EENTRO = 0.06119260
eigenvalues EBANDS = -16659.79570579
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3559.18639946 eV
energy without entropy = -3559.24759205 energy(sigma->0) = -3559.20679699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) : 0.4140941E+00 (-0.3825996E+00)
number of electron 1802.0000118 magnetization
augmentation part 100.4141521 magnetization
Broyden mixing:
rms(total) = 0.32750E+00 rms(broyden)= 0.32716E+00
rms(prec ) = 0.36377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
2.3157 0.9690 0.9690 1.7423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -91879.34713077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6901.94880118
PAW double counting = 165799.79579421 -166263.34983229
entropy T*S EENTRO = 0.08533840
eigenvalues EBANDS = -16480.05712704
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.77230541 eV
energy without entropy = -3558.85764381 energy(sigma->0) = -3558.80075154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.2732053E-01 (-0.1163105E+00)
number of electron 1802.0000118 magnetization
augmentation part 100.5848113 magnetization
Broyden mixing:
rms(total) = 0.11555E+00 rms(broyden)= 0.11524E+00
rms(prec ) = 0.15262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
2.3227 1.7258 0.9437 0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -91890.24822920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6901.33034386
PAW double counting = 167139.55112272 -167601.94858759
entropy T*S EENTRO = 0.08819779
eigenvalues EBANDS = -16469.66968337
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.74498488 eV
energy without entropy = -3558.83318267 energy(sigma->0) = -3558.77438414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) : 0.3689434E-03 (-0.2848760E-01)
number of electron 1802.0000118 magnetization
augmentation part 100.5765349 magnetization
Broyden mixing:
rms(total) = 0.87417E-01 rms(broyden)= 0.87135E-01
rms(prec ) = 0.11791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
2.3091 1.7383 1.0329 1.0132 1.0132 0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -91915.26365303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6902.00640156
PAW double counting = 167280.06251359 -167742.34276868
entropy T*S EENTRO = 0.08888898
eigenvalues EBANDS = -16445.44784926
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.74461594 eV
energy without entropy = -3558.83350492 energy(sigma->0) = -3558.77424560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) :-0.3707566E-02 (-0.1862621E-01)
number of electron 1802.0000118 magnetization
augmentation part 100.5917737 magnetization
Broyden mixing:
rms(total) = 0.61521E-01 rms(broyden)= 0.61236E-01
rms(prec ) = 0.86815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
2.1071 2.1071 1.0992 1.0992 0.9609 0.9609 0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -91932.53653108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6902.47049077
PAW double counting = 167262.65834545 -167724.85779496
entropy T*S EENTRO = 0.08599065
eigenvalues EBANDS = -16428.72067524
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.74832350 eV
energy without entropy = -3558.83431415 energy(sigma->0) = -3558.77698705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.1795264E-02 (-0.3093145E-02)
number of electron 1802.0000118 magnetization
augmentation part 100.5889039 magnetization
Broyden mixing:
rms(total) = 0.35487E-01 rms(broyden)= 0.35456E-01
rms(prec ) = 0.57036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
2.3622 2.3622 1.2144 1.2144 0.9539 0.9539 0.6783 0.5537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -91953.52088566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6902.92719729
PAW double counting = 167206.15695184 -167668.28239429
entropy T*S EENTRO = 0.09055033
eigenvalues EBANDS = -16408.27338917
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.75011877 eV
energy without entropy = -3558.84066910 energy(sigma->0) = -3558.78030221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) :-0.3594553E-02 (-0.2470209E-02)
number of electron 1802.0000118 magnetization
augmentation part 100.5866843 magnetization
Broyden mixing:
rms(total) = 0.21153E-01 rms(broyden)= 0.21059E-01
rms(prec ) = 0.35241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
2.5769 2.5769 1.4512 1.1788 1.1788 0.9806 0.9806 0.5578 0.5578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -91977.74484937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6903.47213767
PAW double counting = 167155.55334282 -167617.64685260
entropy T*S EENTRO = 0.09067575
eigenvalues EBANDS = -16384.63001849
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.75371332 eV
energy without entropy = -3558.84438907 energy(sigma->0) = -3558.78393857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.2249294E-02 (-0.1335762E-02)
number of electron 1802.0000118 magnetization
augmentation part 100.5795911 magnetization
Broyden mixing:
rms(total) = 0.12355E-01 rms(broyden)= 0.12330E-01
rms(prec ) = 0.20482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
3.2260 2.4554 1.4942 1.4942 0.9369 0.9369 1.0063 1.0063 0.5418 0.5418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -91997.40644822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6903.95621728
PAW double counting = 167144.64054512 -167606.77795924
entropy T*S EENTRO = 0.09279155
eigenvalues EBANDS = -16365.41296001
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.75596261 eV
energy without entropy = -3558.84875417 energy(sigma->0) = -3558.78689313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) :-0.2217453E-02 (-0.5234311E-03)
number of electron 1802.0000118 magnetization
augmentation part 100.5799481 magnetization
Broyden mixing:
rms(total) = 0.91419E-02 rms(broyden)= 0.91249E-02
rms(prec ) = 0.13554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
3.5656 2.4578 1.6780 1.3272 1.0555 1.0555 0.9710 0.9710 0.8130 0.5415
0.5415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92006.27783313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.08492481
PAW double counting = 167097.20331707 -167559.34070456
entropy T*S EENTRO = 0.09254150
eigenvalues EBANDS = -16356.67227665
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.75818007 eV
energy without entropy = -3558.85072157 energy(sigma->0) = -3558.78902723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.1334673E-02 (-0.1540573E-03)
number of electron 1802.0000118 magnetization
augmentation part 100.5791017 magnetization
Broyden mixing:
rms(total) = 0.61310E-02 rms(broyden)= 0.61138E-02
rms(prec ) = 0.93088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
4.0800 2.4279 2.0790 1.3237 1.3237 1.0498 1.0498 0.9535 0.9535 0.7103
0.5470 0.5470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92010.50294238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.10945551
PAW double counting = 167065.87460049 -167528.01570224
entropy T*S EENTRO = 0.09316791
eigenvalues EBANDS = -16352.46994494
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.75951474 eV
energy without entropy = -3558.85268265 energy(sigma->0) = -3558.79057071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.9721874E-03 (-0.7454474E-04)
number of electron 1802.0000118 magnetization
augmentation part 100.5801652 magnetization
Broyden mixing:
rms(total) = 0.36824E-02 rms(broyden)= 0.36627E-02
rms(prec ) = 0.55452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
4.4977 2.4550 2.4550 1.3953 1.3953 1.0735 1.0735 0.9641 0.9641 0.9365
0.5506 0.5506 0.6813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92013.60047398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.11609532
PAW double counting = 167059.57569822 -167521.72737777
entropy T*S EENTRO = 0.09347400
eigenvalues EBANDS = -16349.36975361
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.76048693 eV
energy without entropy = -3558.85396092 energy(sigma->0) = -3558.79164493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) :-0.3933056E-03 (-0.3304588E-04)
number of electron 1802.0000118 magnetization
augmentation part 100.5795885 magnetization
Broyden mixing:
rms(total) = 0.20940E-02 rms(broyden)= 0.20867E-02
rms(prec ) = 0.32153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
4.8814 2.7104 2.4764 1.7006 1.2446 1.2446 1.1120 0.9481 0.9481 0.9603
0.9603 0.5508 0.5508 0.6639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92014.90132435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.10191495
PAW double counting = 167063.04492254 -167525.19966732
entropy T*S EENTRO = 0.09375120
eigenvalues EBANDS = -16348.05232815
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.76088023 eV
energy without entropy = -3558.85463143 energy(sigma->0) = -3558.79213063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2672
total energy-change (2. order) :-0.1937684E-03 (-0.1299970E-04)
number of electron 1802.0000118 magnetization
augmentation part 100.5797283 magnetization
Broyden mixing:
rms(total) = 0.12690E-02 rms(broyden)= 0.12670E-02
rms(prec ) = 0.18837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
5.3319 2.9888 2.4556 1.8998 1.2753 1.2753 1.0627 1.0627 1.0134 1.0134
0.9144 0.9144 0.5509 0.5509 0.6664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92015.37413612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.08493826
PAW double counting = 167070.02261272 -167532.17645769
entropy T*S EENTRO = 0.09390385
eigenvalues EBANDS = -16347.56378592
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.76107400 eV
energy without entropy = -3558.85497785 energy(sigma->0) = -3558.79237528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.9411188E-04 (-0.3255593E-05)
number of electron 1802.0000118 magnetization
augmentation part 100.5796387 magnetization
Broyden mixing:
rms(total) = 0.74464E-03 rms(broyden)= 0.74395E-03
rms(prec ) = 0.11363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
5.7352 3.2768 2.4390 2.1837 1.5494 1.1869 1.1869 1.1572 0.9516 0.9516
0.9334 0.9334 0.9546 0.5508 0.5508 0.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92015.71773157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.07983302
PAW double counting = 167071.80377594 -167533.95581674
entropy T*S EENTRO = 0.09399079
eigenvalues EBANDS = -16347.21707046
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.76116811 eV
energy without entropy = -3558.85515891 energy(sigma->0) = -3558.79249838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5048247E-04 (-0.2045211E-05)
number of electron 1802.0000118 magnetization
augmentation part 100.5800156 magnetization
Broyden mixing:
rms(total) = 0.51718E-03 rms(broyden)= 0.51603E-03
rms(prec ) = 0.70454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5910
6.1107 3.4665 2.3873 2.3873 1.6062 1.2691 1.2691 1.0660 1.0660 0.9288
0.9288 0.9415 0.9285 0.9285 0.5508 0.5508 0.6616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92015.85332566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.07813920
PAW double counting = 167072.58817555 -167534.73836746
entropy T*S EENTRO = 0.09403417
eigenvalues EBANDS = -16347.08172530
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.76121859 eV
energy without entropy = -3558.85525276 energy(sigma->0) = -3558.79256332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1486574E-04 (-0.5235378E-06)
number of electron 1802.0000118 magnetization
augmentation part 100.5799834 magnetization
Broyden mixing:
rms(total) = 0.31932E-03 rms(broyden)= 0.31906E-03
rms(prec ) = 0.44319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6262
6.2808 3.7682 2.6152 2.4490 1.6967 1.5324 1.1742 1.1742 1.2180 0.9368
0.9368 0.9570 0.9570 0.9621 0.8480 0.5508 0.5508 0.6636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92015.92831741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.08062697
PAW double counting = 167072.69908359 -167534.85022200
entropy T*S EENTRO = 0.09405480
eigenvalues EBANDS = -16347.00831032
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.76123346 eV
energy without entropy = -3558.85528826 energy(sigma->0) = -3558.79258506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7815266E-05 (-0.4626604E-06)
number of electron 1802.0000118 magnetization
augmentation part 100.5799834 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2372.37137834
Ewald energy TEWEN = 10785.93455319
-Hartree energ DENC = -92015.97893781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6904.08372722
PAW double counting = 167072.73892284 -167534.89109035
entropy T*S EENTRO = 0.09407556
eigenvalues EBANDS = -16346.95978964
atomic energy EATOM = 85203.84591938
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3558.76124128 eV
energy without entropy = -3558.85531683 energy(sigma->0) = -3558.79259979
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -54.8134 2 -54.7403 3 -54.7922 4 -54.6402 5 -56.0062
6 -54.6937 7 -56.8498 8 -56.9464 9 -55.5300 10 -53.9192
11 -53.9072 12 -53.9555 13 -53.9417 14 -54.0706 15 -54.2307
16 -53.9924 17 -53.5919 18 -53.7804 19 -53.9340 20 -54.0930
21 -55.4069 22 -56.1200 23 -54.5588 24 -54.7075 25 -54.5694
26 -54.7885 27 -54.7478 28 -53.3963 29 -53.3637 30 -57.0139
31 -57.1387 32 -55.4099 33 -54.0725 34 -54.1994 35 -54.2294
36 -54.3502 37 -54.8753 38 -56.3487 39 -54.8023 40 -54.2517
41 -54.0679 42 -54.2406 43 -54.0546 44 -55.3479 45 -60.5442
46 -60.5620 47 -54.7479 48 -54.7034 49 -54.6790 50 -54.5778
51 -56.1002 52 -54.4096 53 -57.0701 54 -56.9275 55 -55.4446
56 -53.7248 57 -53.8269 58 -53.8717 59 -53.7422 60 -54.1171
61 -54.4265 62 -54.4152 63 -54.2664 64 -54.2420 65 -54.3232
66 -54.3299 67 -55.7106 68 -56.2747 69 -54.6515 70 -54.8422
71 -54.8767 72 -55.0508 73 -54.8699 74 -53.3647 75 -53.5324
76 -57.2051 77 -57.1871 78 -55.5491 79 -54.3082 80 -54.3462
81 -54.0490 82 -53.9434 83 -54.7727 84 -55.9216 85 -54.7675
86 -54.2643 87 -54.1416 88 -54.2761 89 -54.1497 90 -55.4931
91 -60.1084 92 -60.1896 93 -54.9401 94 -54.8042 95 -54.8226
96 -54.8303 97 -56.4230 98 -54.6907 99 -57.2185 100 -57.1531
101 -55.9822 102 -54.5220 103 -54.5013 104 -54.6064 105 -54.5293
106 -54.5943 107 -54.7436 108 -54.7423 109 -54.4239 110 -54.4669
111 -54.5314 112 -54.6456 113 -56.0603 114 -56.4527 115 -54.7948
116 -54.7322 117 -54.9578 118 -55.3757 119 -55.2345 120 -53.6856
121 -53.8397 122 -57.5911 123 -57.1545 124 -56.0828 125 -54.6896
126 -54.7930 127 -54.9229 128 -54.8616 129 -55.5250 130 -56.6281
131 -55.1355 132 -54.6079 133 -54.5509 134 -54.3334 135 -54.2152
136 -55.7253 137 -60.4448 138 -60.5015 139 -55.2842 140 -54.8411
141 -54.7520 142 -55.0124 143 -56.4571 144 -54.7111 145 -57.1371
146 -57.5286 147 -55.7111 148 -54.2181 149 -54.0874 150 -53.9003
151 -53.9403 152 -54.1900 153 -54.3633 154 -54.1185 155 -54.0863
156 -54.1151 157 -53.9794 158 -54.0904 159 -55.6006 160 -56.2756
161 -54.9359 162 -54.9435 163 -54.9072 164 -55.0954 165 -54.8919
166 -53.5561 167 -53.4507 168 -57.1602 169 -57.1337 170 -55.3806
171 -54.1056 172 -54.0589 173 -54.0470 174 -54.0187 175 -54.5606
176 -55.8192 177 -54.5621 178 -54.2155 179 -54.1185 180 -54.0521
181 -53.9132 182 -55.2721 183 -60.0918 184 -60.1375 185 -54.7409
186 -54.5323 187 -54.5244 188 -54.5359 189 -55.9468 190 -54.4986
191 -56.7921 192 -56.9168 193 -55.5131 194 -54.1154 195 -54.1520
196 -54.2703 197 -54.1760 198 -54.3159 199 -54.4640 200 -54.5702
201 -54.4750 202 -54.6299 203 -54.3817 204 -54.5142 205 -56.0602
206 -56.4834 207 -54.8232 208 -54.8627 209 -55.2017 210 -55.3854
211 -54.9387 212 -53.3625 213 -53.4841 214 -57.6221 215 -57.0997
216 -55.6489 217 -54.2059 218 -55.9262 219 -54.4105 220 -54.3533
221 -55.0138 222 -55.3959 223 -54.7893 224 -54.4480 225 -54.3510
226 -54.1534 227 -54.0436 228 -55.5607 229 -58.1213 230 -59.9650
231 -55.0902 232 -54.7568 233 -54.5381 234 -54.8358 235 -56.0377
236 -54.4472 237 -57.0124 238 -57.2398 239 -55.4366 240 -53.8907
241 -53.8422 242 -53.9838 243 -53.9558 244 -53.9004 245 -54.1506
246 -54.2186 247 -54.0680 248 -54.1156 249 -54.1010 250 -54.1849
251 -55.4971 252 -56.2279 253 -54.7718 254 -54.8449 255 -54.9370
256 -55.1946 257 -55.1124 258 -53.3620 259 -53.4533 260 -57.4706
261 -57.5192 262 -56.2597 263 -55.0103 264 -55.2287 265 -54.7142
266 -55.0347 267 -55.6505 268 -56.3990 269 -54.6531 270 -54.0061
271 -54.0817 272 -54.3530 273 -54.2598 274 -54.3511 275 -57.0799
276 -59.6592 277 -37.9312 278 -37.6129 279 -37.8466 280 -37.2117
281 -37.5252 282 -37.5653 283 -37.4424 284 -37.3177 285 -37.2524
286 -37.4516 287 -37.7055 288 -37.8286 289 -37.6944 290 -37.8352
291 -36.7661 292 -36.7751 293 -36.8741 294 -37.1631 295 -36.9057
296 -36.9349 297 -37.6692 298 -37.3698 299 -37.3453 300 -37.5543
301 -37.1771 302 -37.7433 303 -37.6128 304 -37.2058 305 -37.8503
306 -37.9325 307 -37.8659 308 -37.3773 309 -37.0894 310 -37.5534
311 -37.2502 312 -37.7886 313 -37.5264 314 -37.6511 315 -37.8470
316 -37.7836 317 -37.9419 318 -38.0971 319 -36.8341 320 -36.8465
321 -37.0218 322 -37.2911 323 -37.1537 324 -37.4789 325 -37.6310
326 -37.5044 327 -37.1405 328 -37.3290 329 -37.1402 330 -37.3832
331 -37.6876 332 -37.3502 333 -37.8162 334 -38.2262 335 -38.0378
336 -37.9369 337 -37.9966 338 -38.1820 339 -37.8292 340 -37.7960
341 -37.6985 342 -37.7451 343 -38.0782 344 -37.5145 345 -38.2188
346 -38.0233 347 -37.2283 348 -37.2530 349 -37.1601 350 -37.1277
351 -37.2836 352 -37.1374 353 -38.0058 354 -38.2667 355 -38.2399
356 -37.8365 357 -37.6435 358 -37.5905 359 -37.7933 360 -37.4469
361 -38.0853 362 -38.1196 363 -38.2101 364 -37.5115 365 -37.7481
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371 -37.7809 372 -38.0790 373 -38.3201 374 -38.0587 375 -37.1668
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386 -37.4543 387 -37.5340 388 -37.2524 389 -37.4416 390 -37.8390
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396 -38.2249 397 -37.7782 398 -37.7582 399 -37.8826 400 -37.9788
401 -38.4328 402 -38.2710 403 -36.7336 404 -36.9575 405 -37.0068
406 -37.0563 407 -37.1545 408 -36.9825 409 -37.7757 410 -37.4455
411 -37.6065 412 -37.5315 413 -37.6181 414 -37.6344 415 -37.4090
416 -37.4058 417 -37.7451 418 -38.0680 419 -37.4205 420 -37.2088
421 -37.5345 422 -37.4585 423 -37.3136 424 -37.5387 425 -37.3064
426 -37.3014 427 -37.5691 428 -37.8521 429 -37.9238 430 -38.0874
431 -36.6721 432 -36.7355 433 -36.7094 434 -36.9412 435 -36.9332
436 -36.9936 437 -38.6541 438 -38.3862 439 -37.8105 440 -38.2251
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446 -37.7139 447 -75.3880 448 -75.5688 449 -77.1582 450 -77.1068
451 -75.8460 452 -75.7632 453 -75.8285 454 -75.6841 455 -77.3297
456 -77.3349 457 -75.8561 458 -75.8919 459 -75.9412 460 -75.9332
461 -77.7695 462 -77.5289 463 -73.9078 464 -76.3312 465 -75.8400
466 -76.1372 467 -77.5996 468 -77.3792 469 -75.9685 470 -75.8899
471 -75.5322 472 -75.6240 473 -76.9988 474 -77.5584 475 -75.8455
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481 -76.2734 482 -76.2365 483 -70.5554 484 -70.1373 485 -70.7416
486 -70.5255 487 -71.1442 488 -70.6649 489 -70.6148 490 -70.8011
491 -70.8664 492 -70.3896 493 -71.0359 494 -70.5754 495 -82.3896
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501 -82.0328 502 -82.0488 503 -82.0805 504 -82.0597 505 -81.9573
506 -82.2048 507 -82.3935 508 -82.2329 509 -82.1038 510 -82.1720
511 -82.3505 512 -82.2968 513 -82.0160 514 -82.2336 515 -82.0331
516 -81.8231 517 -81.8869 518 -82.0655 519 -81.8336 520 -81.9173
521 -82.0948 522 -82.6054 523 -82.6588 524 -80.1647 525 -81.9306
526 -81.4405 527 -81.4449 528 -80.4687 529 -79.4890 530 -79.0198
E-fermi : -0.4056 XC(G=0): -7.3436 alpha+bet : -6.2612
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -28.6890 2.00000
4 -28.6499 2.00000
5 -28.6478 2.00000
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27 -26.0420 2.00000
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35 -24.3800 2.00000
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59 -22.1873 2.00000
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63 -21.9062 2.00000
64 -21.8402 2.00000
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91 -17.6441 2.00000
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93 -17.6185 2.00000
94 -17.5841 2.00000
95 -17.5561 2.00000
96 -17.5198 2.00000
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98 -17.4522 2.00000
99 -17.4044 2.00000
100 -17.3934 2.00000
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102 -17.3065 2.00000
103 -17.2354 2.00000
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106 -17.1162 2.00000
107 -17.0850 2.00000
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110 -16.9527 2.00000
111 -16.9017 2.00000
112 -16.8876 2.00000
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114 -16.7855 2.00000
115 -16.7566 2.00000
116 -16.7310 2.00000
117 -16.6816 2.00000
118 -16.6392 2.00000
119 -16.5355 2.00000
120 -16.5141 2.00000
121 -16.4436 2.00000
122 -16.3474 2.00000
123 -16.2178 2.00000
124 -16.1898 2.00000
125 -16.0953 2.00000
126 -16.0743 2.00000
127 -15.9909 2.00000
128 -15.8178 2.00000
129 -15.7889 2.00000
130 -15.7468 2.00000
131 -15.6244 2.00000
132 -15.6229 2.00000
133 -15.5382 2.00000
134 -15.4095 2.00000
135 -15.3674 2.00000
136 -15.3555 2.00000
137 -15.3336 2.00000
138 -15.2303 2.00000
139 -15.1867 2.00000
140 -15.1414 2.00000
141 -15.0636 2.00000
142 -15.0405 2.00000
143 -15.0129 2.00000
144 -14.9341 2.00000
145 -14.9187 2.00000
146 -14.8902 2.00000
147 -14.8512 2.00000
148 -14.8214 2.00000
149 -14.7965 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2372.37138 2372.37138 2372.37138
Ewald 17836.39156-11685.81965 4634.02563 -3191.45352 1829.86185 929.82036
Hartree 45381.86750 13985.10690 32648.97274 -975.11235 1221.32761 458.72616
E(xc) -7453.19450 -7439.72864 -7452.48557 -12.36742 1.75582 3.05876
Local -85868.07856-24733.47466-59946.66622 3945.57367 -3047.70246 -1344.56298
n-local -3894.25504 -3910.98922 -3919.80326 9.84217 7.95213 3.73378
augment 804.47700 806.81974 811.33802 1.71252 0.09393 1.09027
Kinetic 30825.17693 30618.13606 30890.96506 219.15639 5.38716 -57.94643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.7562649 12.4218992 38.7177806 -2.6485480 18.6760377 -6.0800765
in kB 1.2419653 3.2436309 10.1100634 -0.6915941 4.8767239 -1.5876416
external PRESSURE = 4.8652199 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6135.74
direct lattice vectors reciprocal lattice vectors
18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000
0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000
0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260
length of vectors
18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.265E+03 -.547E+03 -.150E+03 -.290E+03 0.582E+03 0.179E+03 0.251E+02 -.349E+02 -.298E+02 0.218E-03 -.102E-02 -.393E-03
-.637E+02 0.156E+03 -.122E+03 0.978E+02 -.140E+03 0.125E+03 -.342E+02 -.156E+02 -.348E+01 -.254E-03 -.213E-03 -.397E-03
-.105E+03 -.362E+03 0.240E+03 0.115E+03 0.406E+03 -.269E+03 -.107E+02 -.433E+02 0.280E+02 -.659E-03 -.999E-03 -.517E-03
-.244E+03 -.915E+01 -.398E+03 0.275E+03 0.931E+01 0.444E+03 -.309E+02 -.530E-01 -.463E+02 -.486E-03 -.103E-02 -.150E-03
-.222E+03 0.343E+03 0.274E+03 0.240E+03 -.385E+03 -.302E+03 -.183E+02 0.418E+02 0.284E+02 -.208E-02 -.547E-03 -.174E-03
0.221E+02 -.580E+02 -.432E+03 -.245E+02 0.585E+02 0.480E+03 0.241E+01 -.642E+00 -.479E+02 -.485E-04 -.139E-02 -.179E-02
0.249E+03 0.171E+03 -.913E+02 -.283E+03 -.178E+03 0.108E+03 0.340E+02 0.756E+01 -.161E+02 0.183E-02 -.380E-03 -.240E-02
-.191E+03 0.478E+03 -.135E+03 0.210E+03 -.502E+03 0.155E+03 -.185E+02 0.248E+02 -.205E+02 -.125E-02 0.794E-03 -.223E-02
-----------------------------------------------------------------------------------------------
-.237E+02 0.173E+03 -.145E+03 0.276E-11 0.108E-11 0.372E-11 0.237E+02 -.173E+03 0.145E+03 -.101E-02 0.266E-02 -.131E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
17.54360 3.07720 6.53436 -0.092998 0.090785 -0.114178
17.22035 4.19951 7.28878 0.062630 -0.040987 -0.049625
16.49880 5.25446 6.73477 0.104515 0.026954 -0.030665
17.23314 2.98430 5.18768 0.106368 -0.115694 0.163714
16.77344 4.15868 4.60059 0.099189 0.040636 0.010422
16.29516 5.24349 5.35601 -0.046531 0.047521 -0.023926
17.95397 4.10861 8.56413 0.189528 1.113375 1.404911
0.26509 2.29630 7.25781 0.323515 -0.465752 -0.111877
0.15659 4.34499 3.03265 0.142280 -0.014089 -0.104550
1.14794 3.93912 3.92685 0.114337 0.096181 -0.066102
2.48622 4.01469 3.56379 -0.014692 -0.031481 -0.005543
0.53811 4.96388 1.85053 -0.002628 -0.227625 0.243134
1.87371 5.07271 1.51758 0.208028 -0.241746 0.243275
2.88589 4.53855 2.33463 -0.373060 0.152301 -0.190432
4.33456 4.56260 1.89635 0.130531 0.072437 0.091713
4.72275 3.23355 1.21856 0.087017 -0.137800 -0.009367
5.45739 2.32806 1.95591 0.072201 0.123609 0.084564
5.92495 1.12994 1.45047 -0.059441 -0.151473 -0.118858
4.45111 2.83790 18.21258 -0.122989 0.108399 -0.132808
4.77689 1.56933 17.72504 0.048084 -0.088488 0.007639
5.47382 0.67278 0.22798 -0.010848 0.090055 -0.168233
4.97251 16.64415 17.95257 0.016356 -0.016994 -0.033626
5.40327 15.34064 0.00269 0.170561 0.112611 0.012128
4.59598 14.21435 18.16574 0.091150 0.062696 -0.135837
3.72775 16.79921 17.33499 0.053235 -0.201177 -0.056180
3.00729 15.64078 17.09085 -0.066526 -0.041743 -0.218419
3.38421 14.36959 17.49904 -0.000338 -0.090661 -0.153905
5.24688 4.86248 3.09909 -0.018754 0.025461 -0.132407
4.57565 5.70117 0.93301 0.035472 -0.105070 0.028022
1.89228 15.50317 16.14731 0.074085 -0.059178 0.021674
2.47519 13.37216 16.87492 0.009402 0.217319 -0.079101
0.34230 13.66959 15.44448 -0.024801 0.062929 0.015250
17.64123 14.60026 15.15902 -0.037451 0.004459 0.045767
16.38978 14.19455 14.74354 -0.070593 -0.007667 0.014207
0.08810 12.33361 15.10810 -0.069052 -0.005897 -0.020098
17.11476 11.93742 14.67934 -0.083674 -0.003634 -0.013042
16.04125 12.84450 14.59086 0.015938 0.025579 0.015398
14.54273 12.54449 14.24806 0.024720 -0.091581 0.188430
14.34564 12.86156 12.76726 -0.066412 -0.002934 -0.017535
14.17115 14.17771 12.33546 -0.023883 0.063888 -0.105275
14.06868 14.49585 10.99465 -0.026014 -0.053219 -0.080666
14.40499 11.85406 11.79880 0.012476 -0.022271 -0.060556
14.29451 12.14497 10.45264 -0.035056 -0.009587 -0.027579
14.15053 13.47199 10.03830 0.064505 -0.028684 0.074682
14.01850 11.07156 14.48533 -0.002308 -0.008209 0.094207
13.56451 13.41095 15.14296 -0.055792 0.012036 0.062574
14.51606 15.06482 6.79841 0.088234 -0.006608 -0.105618
14.87189 13.76069 6.47668 0.044748 0.069603 -0.052670
15.20444 13.44359 5.17354 -0.029870 -0.149610 0.000171
14.53416 16.12345 5.91877 -0.042563 -0.073745 0.050480
14.86259 15.80227 4.59534 -0.146764 0.061302 0.031635
15.12452 14.47213 4.25413 0.041357 0.169673 0.001045
14.68412 12.90774 7.64916 -0.041667 0.291064 0.071021
14.02979 15.09600 8.17509 0.093477 -0.130403 -0.017611
14.30866 17.81061 3.33343 -0.048097 0.004860 0.342685
14.27736 18.30105 2.03951 -0.048903 -0.027733 -0.254747
13.65017 1.19771 1.74412 0.002686 -0.143852 -0.106249
13.68167 0.23086 4.32786 -0.196934 0.271109 0.021795
13.13201 1.46306 4.01763 -0.278272 0.108617 0.025306
13.07110 1.98973 2.72469 0.003345 -0.019591 0.457730
12.08255 3.13084 2.43543 -0.212081 0.199617 0.555074
12.12685 4.27165 3.46843 -0.125373 -0.291215 -0.257121
11.53420 4.09169 4.72057 0.073540 0.027086 0.176566
11.54767 5.08356 5.69641 0.087733 -0.095502 -0.244986
12.62308 5.55319 3.16910 -0.197696 -0.126233 0.147237
12.53895 6.57860 4.10382 -0.213703 0.187246 0.599498
12.04350 6.33392 5.38621 0.083729 -0.090053 0.099769
10.83446 7.89274 6.68792 -0.147735 0.061967 -0.084700
9.64463 7.14649 6.70231 -0.121645 0.074041 0.025829
8.40305 7.78046 6.73009 -0.154134 0.181672 0.005170
10.82349 9.27633 6.89545 -0.104615 0.188308 0.048583
9.57954 9.88889 6.89051 0.090428 0.050744 0.038791
8.38788 9.17376 6.76320 0.111781 -0.089347 0.021634
10.74855 2.32985 2.49536 0.725128 0.268689 -0.259855
12.08873 3.74345 1.05878 -0.024738 -0.173567 0.146959
9.27409 11.33475 6.79040 0.383764 0.152774 0.072844
7.29482 10.12550 6.50871 -0.331602 -0.028108 -0.066956
7.26332 12.62865 6.04293 -0.119722 0.174324 -0.110097
7.94199 13.82428 5.72550 0.102829 -0.102686 -0.086395
7.26214 14.94627 5.24061 0.069432 -0.106878 0.056979
5.87626 12.64303 5.90168 -0.066060 -0.035429 -0.017345
5.23261 13.78310 5.45833 -0.078233 -0.091441 0.063902
5.87364 14.96237 5.10360 -0.035672 -0.132431 0.069214
5.04786 16.19860 4.69156 0.029515 -0.018245 -0.190787
4.99149 17.27492 5.76961 0.080138 -0.008274 0.035611
3.95842 18.21480 5.87028 -0.030905 0.120192 0.097599
4.01864 0.93610 6.80353 0.006897 0.111363 -0.022784
6.06896 17.38022 6.64323 0.105619 -0.055875 -0.010673
6.16831 0.10766 7.54630 0.114774 -0.033416 -0.029544
5.14354 1.05916 7.62598 0.036160 -0.074692 -0.091727
5.59928 16.84694 3.42371 -0.061070 -0.171155 0.032470
3.63178 15.74541 4.32555 -0.202572 -0.121120 0.130961
5.55231 2.75907 10.74318 0.031003 -0.016677 0.159463
4.48206 3.48697 10.25774 -0.268137 0.133097 -0.251294
3.66718 4.19715 11.12998 0.079792 -0.135081 -0.047182
5.82296 2.55498 12.06820 -0.222540 0.155279 -0.023819
4.84340 3.04969 12.92368 -0.075747 -0.068418 0.229567
3.85373 3.95343 12.48645 0.121476 -0.097303 -0.019189
4.30470 3.11404 8.84492 -0.245817 0.059373 -0.173073
6.14870 1.96667 9.68877 0.019211 -0.238746 -0.067221
5.67859 1.53013 14.50608 -0.147076 0.083063 -0.006820
6.91223 1.94824 14.96254 -0.007214 -0.070206 0.010391
7.83372 0.97955 15.29066 0.068383 0.021213 -0.009423
5.35366 0.18273 14.38129 0.041911 0.103412 0.009473
6.34706 17.54002 14.58701 0.039003 0.023354 0.014883
7.61354 17.94107 14.99645 0.102556 0.030074 0.027031
8.76125 16.98576 15.19442 -0.189896 0.105350 -0.055890
10.05829 17.57875 14.51803 0.095777 0.023488 -0.011480
10.05782 0.46233 13.75823 0.048627 0.043133 -0.031421
11.22099 1.11301 13.34692 0.051775 0.046375 0.008856
11.31002 16.94228 14.53902 0.075523 -0.063572 0.060953
12.49432 17.54077 14.06256 0.013752 0.017075 0.055973
12.47652 0.55181 13.58679 0.095840 0.061338 -0.010811
14.66072 1.71815 13.98234 0.290949 0.181550 -0.200218
15.05966 0.91618 15.04431 0.078591 -0.025737 -0.068562
16.10040 1.27398 15.88564 -0.102742 -0.017940 -0.070336
15.40760 2.90138 13.70400 -0.143492 -0.027497 -0.029604
16.52485 3.20966 14.49817 -0.171361 0.029035 -0.393837
16.90582 2.34394 15.52319 -0.040816 0.333766 -0.018291
8.44684 15.64505 14.58392 -0.015343 -0.020257 0.050722
8.69313 16.68296 16.72020 0.015575 0.088331 -0.048289
17.60795 4.24523 14.38365 0.048143 0.026416 0.030126
0.04236 2.49451 15.64234 0.311638 -0.089274 -0.138505
1.54759 4.60940 15.59029 -0.067675 -0.186250 -0.175618
2.84572 4.17775 15.36570 0.084564 -0.123740 -0.169209
3.98423 4.92780 15.64966 -0.024842 0.089964 -0.098010
1.45422 5.88391 16.15114 0.328649 0.230929 -0.000217
2.60171 6.62908 16.47503 0.222376 0.354653 0.098074
3.93238 6.17974 16.27144 -0.097605 0.003816 -0.023908
5.30436 6.99809 16.46261 -0.088201 -0.134740 0.065276
6.60581 6.10972 16.78863 -0.065349 0.111439 -0.058596
7.91093 6.60590 17.01936 -0.005391 0.009051 -0.046282
9.03983 5.76310 17.18161 -0.023770 -0.028257 -0.019319
6.51250 4.72917 16.98632 -0.089892 0.080062 -0.025605
7.59119 3.89103 17.17687 -0.083062 0.092407 -0.033762
8.90538 4.36462 17.16458 0.052454 -0.028505 -0.036567
5.39120 7.72075 15.06694 -0.152187 -0.028461 0.007193
5.26745 8.20036 17.52982 0.123270 0.251772 -0.001704
11.85379 1.97690 16.85820 -0.061076 -0.131816 0.071336
10.80410 1.22204 17.36901 -0.145001 0.076296 0.161201
10.93077 18.20134 17.70273 -0.070841 0.061162 0.078733
13.13312 1.40871 16.87582 -0.030707 -0.021000 0.030940
13.25101 0.00884 17.17862 -0.091093 -0.041024 0.062278
12.10959 17.55695 17.41034 -0.002458 -0.014521 0.129630
9.67613 2.06876 17.69400 -0.311930 -0.090922 0.279548
11.31792 3.39369 16.69534 -0.130576 0.085057 0.009279
14.74061 16.43372 17.84918 -0.065881 0.027193 -0.005748
13.90385 15.71666 0.40507 0.016016 -0.078678 0.014089
14.35712 14.53407 0.99184 -0.002491 0.093217 -0.058287
16.04311 15.97336 17.64936 -0.068148 -0.031127 -0.018577
16.47896 14.80433 18.26810 0.025837 0.062937 -0.029295
15.65300 14.04709 0.79575 0.047693 -0.030908 -0.007058
16.17073 12.76668 1.46902 0.041249 -0.030238 -0.038373
16.84254 11.85920 0.44696 -0.029686 0.078569 0.056511
18.19590 11.50435 0.47217 -0.025664 -0.007833 -0.058069
0.40150 10.53655 17.91708 -0.050728 0.005584 -0.007438
16.02446 11.27939 17.79527 0.065801 0.000708 -0.004634
16.50890 10.30406 16.95728 0.015310 -0.008618 -0.033540
17.83762 9.89868 17.05994 0.009980 -0.064467 -0.055737
17.32770 8.16017 15.65208 0.016301 -0.009037 -0.035068
16.29400 7.62902 16.44449 0.115576 -0.041862 0.026061
15.17401 7.07328 15.85617 -0.038700 -0.032434 -0.029899
17.33567 8.09080 14.26203 -0.000890 0.010266 -0.054294
16.21114 7.52367 13.69320 0.054710 0.012235 -0.086014
15.16795 7.05238 14.47516 -0.015960 0.022730 0.050469
15.02236 11.97156 2.09877 0.042810 0.006093 -0.013289
17.22641 13.02902 2.53356 0.035446 0.058961 -0.085345
15.91184 7.20397 12.27671 -0.043286 0.030016 0.096075
14.20361 6.37204 13.63526 0.540500 0.413041 -0.178112
14.32763 5.51480 11.32476 0.079986 0.026609 0.183400
14.80456 5.57075 10.01412 0.150804 0.036073 -0.028380
14.65831 4.45272 9.21028 -0.005071 -0.013055 0.233822
13.64664 4.37803 11.75112 0.097678 -0.070599 0.073131
13.51033 3.27971 10.94153 0.019482 -0.068531 0.081878
14.04815 3.27991 9.67487 0.030407 0.050174 0.031318
13.74885 2.13666 8.73479 -0.099914 -0.220358 -0.047857
14.94119 1.37869 8.19669 0.041246 0.180120 0.038172
15.84591 0.78169 9.07707 -0.008797 0.159721 0.188262
16.82555 18.21830 8.62378 0.067111 0.024119 0.179674
15.10858 1.18830 6.83202 0.152119 -0.033821 0.058476
16.08551 0.34513 6.36439 0.094098 -0.002576 0.030883
16.90523 17.96005 7.25143 -0.035672 0.104093 0.041651
12.81977 1.02372 9.38339 0.169970 -0.003403 -0.046196
12.99626 2.84585 7.60304 0.041719 0.011613 -0.087246
0.32866 14.89712 6.38036 -0.006257 0.113562 0.131479
0.10815 15.45529 5.12642 0.057321 0.014795 -0.047733
0.53149 14.85744 3.95591 0.027679 0.023408 0.109365
1.10819 13.77767 6.54852 -0.055353 0.068911 0.055824
1.66206 13.27333 5.38026 0.098731 -0.108017 0.023314
1.28368 13.69875 4.09776 0.044493 -0.070368 0.097251
17.92056 16.80795 5.29363 -0.055969 0.340428 -0.096148
18.18230 15.84290 7.41030 0.007723 -0.018644 0.259230
2.57938 11.26319 4.95104 -0.061759 -0.006198 0.049871
1.85270 10.39745 5.74728 -0.030931 0.009273 -0.003188
1.08212 9.44884 5.12370 0.012080 -0.018513 -0.036623
2.78869 11.07466 3.59441 -0.013035 0.007320 0.140091
2.03029 10.08263 2.98666 -0.025927 -0.063094 0.080407
1.10483 9.33168 3.72424 -0.062266 -0.040882 -0.037416
0.23637 8.28384 3.04960 -0.027857 -0.041490 0.021544
17.05030 8.62641 2.90330 0.044734 -0.049994 -0.013170
16.21151 8.74975 4.01415 -0.002749 -0.039052 -0.027972
14.83375 8.89781 3.88136 0.012594 0.021316 -0.003206
16.41761 8.62349 1.65549 0.063577 -0.017400 0.014242
15.04679 8.81518 1.49814 -0.010526 0.000619 0.008303
14.24089 9.02393 2.61038 0.025439 -0.033802 -0.006259
12.38137 10.50537 2.98003 0.146359 -0.140908 0.131446
12.59868 10.61294 4.35952 0.015248 -0.175248 -0.029572
12.38464 11.79213 5.02584 -0.147435 0.065486 -0.017424
11.69669 11.51236 2.26333 -0.116335 0.174881 0.005812
11.39520 12.69086 2.97180 0.079697 -0.092314 0.083554
11.82033 12.80743 4.29338 0.055545 0.034639 0.026352
0.29315 7.06568 3.97861 -0.041175 -0.069377 -0.036130
0.84401 7.99544 1.67829 -0.004342 -0.039976 -0.025491
10.69092 13.99308 2.64600 -0.190562 0.085083 -0.042004
11.56339 14.12607 4.81063 0.118072 0.132748 0.723825
10.22081 16.06136 4.19672 0.264851 0.205725 0.058140
10.11225 16.41504 5.50818 -0.181787 0.009798 -0.115031
9.77125 17.80611 5.86589 0.368889 -0.028937 0.445897
9.78173 17.00179 3.19458 -0.292232 -0.095118 -0.095996
9.18905 18.18939 3.51582 0.249300 -0.233202 0.026258
9.04494 0.34231 4.88276 0.165927 0.014571 0.108925
8.38841 1.48010 5.33176 -0.206582 0.347836 -0.215106
8.32522 2.16222 6.62792 0.135134 0.077639 -0.077849
7.27647 3.05038 6.99806 -0.037451 0.147646 0.125564
7.36114 3.92390 8.07509 -0.064822 0.021708 -0.099328
9.41927 2.12354 7.49930 -0.040092 -0.034871 0.026561
9.46850 2.91428 8.62237 0.024427 -0.033169 0.099932
8.48013 3.86735 8.90390 -0.059564 -0.134211 -0.180351
9.15718 4.94781 3.70098 -0.128873 0.079036 -0.239393
7.47184 2.15905 4.37301 -0.192665 0.260924 -0.105735
8.39235 5.21332 12.30530 0.071373 0.022999 -0.033945
9.69488 4.75545 12.10883 -0.017665 0.175738 0.106916
10.71120 4.95034 13.01772 0.012753 0.051044 0.075674
8.10734 6.00968 13.40979 0.045386 -0.002111 -0.108507
9.20908 6.38998 14.18947 0.163284 -0.056152 0.118451
10.45915 5.78777 14.08436 0.002345 0.024409 0.028520
9.91048 4.61123 10.69241 0.209023 0.010611 -0.233422
7.66618 5.12299 11.00164 -0.204391 0.054951 -0.119448
9.28448 8.71056 14.23937 -0.090638 -0.144536 -0.004247
8.85980 8.77619 12.91376 0.014377 -0.134390 0.047812
8.85423 9.99022 12.26802 0.041763 -0.040588 -0.065927
9.74667 9.84081 14.90219 -0.071722 -0.097656 -0.058920
9.72727 11.06235 14.22968 -0.027230 0.045819 -0.152481
9.27478 11.15032 12.90838 0.019553 0.014410 -0.163649
9.26486 12.41444 12.07080 -0.023511 -0.048151 -0.072543
7.94629 12.52250 11.29297 0.037370 0.008385 -0.005380
7.90899 13.09583 10.01735 0.064844 -0.056665 0.012652
6.71087 13.20759 9.31432 0.090525 -0.023929 -0.017970
6.72879 12.11396 11.87205 0.085582 -0.026007 -0.031966
5.52772 12.20341 11.17211 0.059431 -0.035795 0.028468
5.53867 12.73512 9.88666 0.079578 -0.047722 0.000941
3.82252 14.12814 9.44498 -0.106810 0.134724 0.056804
4.31159 15.23473 8.73246 0.048211 0.018594 -0.062931
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0.46518 17.39166 1.40445 -0.031892 0.367166 -0.301602
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total drift: 0.007131 0.006087 -0.017550
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -3558.7612412759 eV
energy without entropy= -3558.8553168317 energy(sigma->0) = -3558.79259979
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.6 %
volume of typ 2: 0.4 %
volume of typ 3: 1.0 %
volume of typ 4: 0.3 %
volume of typ 5: 0.9 %
total charge
# of ion s p d tot
------------------------------------------
1 0.701 1.522 0.039 2.263
2 0.698 1.526 0.038 2.263
3 0.696 1.491 0.033 2.220
4 0.702 1.508 0.033 2.244
5 0.689 1.453 0.055 2.197
6 0.696 1.492 0.031 2.219
7 0.694 1.427 0.086 2.207
8 0.697 1.443 0.091 2.231
9 0.690 1.452 0.054 2.196
10 0.697 1.518 0.033 2.247
11 0.698 1.498 0.034 2.229
12 0.702 1.526 0.034 2.262
13 0.698 1.505 0.034 2.237
14 0.694 1.483 0.037 2.214
15 0.659 1.466 0.039 2.164
16 0.694 1.487 0.038 2.219
17 0.705 1.526 0.035 2.266
18 0.704 1.523 0.034 2.262
19 0.697 1.503 0.033 2.233
20 0.694 1.506 0.033 2.233
21 0.685 1.455 0.053 2.193
22 0.685 1.434 0.055 2.174
23 0.696 1.490 0.031 2.217
24 0.695 1.490 0.033 2.219
25 0.696 1.511 0.032 2.239
26 0.701 1.527 0.040 2.268
27 0.696 1.523 0.038 2.257
28 0.678 1.503 0.026 2.208
29 0.682 1.528 0.028 2.238
30 0.700 1.449 0.092 2.241
31 0.695 1.424 0.088 2.208
32 0.682 1.471 0.046 2.199
33 0.699 1.511 0.033 2.243
34 0.698 1.506 0.034 2.238
35 0.692 1.490 0.031 2.213
36 0.692 1.478 0.032 2.203
37 0.682 1.462 0.034 2.179
38 0.662 1.424 0.033 2.118
39 0.688 1.489 0.037 2.213
40 0.698 1.508 0.034 2.240
41 0.697 1.508 0.033 2.238
42 0.698 1.506 0.034 2.237
43 0.698 1.512 0.033 2.243
44 0.688 1.487 0.048 2.222
45 0.656 1.273 0.105 2.035
46 0.657 1.271 0.105 2.034
47 0.705 1.534 0.040 2.279
48 0.700 1.538 0.039 2.278
49 0.698 1.504 0.035 2.237
50 0.699 1.516 0.033 2.247
51 0.688 1.457 0.058 2.203
52 0.705 1.521 0.033 2.259
53 0.697 1.441 0.090 2.229
54 0.701 1.455 0.092 2.248
55 0.689 1.472 0.057 2.219
56 0.702 1.521 0.033 2.257
57 0.700 1.513 0.035 2.247
58 0.700 1.528 0.034 2.263
59 0.700 1.513 0.034 2.248
60 0.694 1.485 0.038 2.216
61 0.659 1.453 0.038 2.149
62 0.691 1.471 0.036 2.198
63 0.701 1.495 0.034 2.230
64 0.703 1.524 0.034 2.261
65 0.695 1.491 0.033 2.219
66 0.699 1.509 0.033 2.240
67 0.688 1.455 0.053 2.196
68 0.690 1.445 0.056 2.191
69 0.696 1.503 0.031 2.231
70 0.695 1.482 0.033 2.211
71 0.696 1.502 0.032 2.230
72 0.699 1.515 0.038 2.252
73 0.696 1.524 0.038 2.257
74 0.685 1.511 0.027 2.223
75 0.682 1.543 0.029 2.254
76 0.696 1.438 0.089 2.223
77 0.696 1.428 0.088 2.212
78 0.684 1.477 0.047 2.207
79 0.693 1.497 0.031 2.221
80 0.698 1.497 0.034 2.229
81 0.700 1.514 0.033 2.247
82 0.706 1.523 0.035 2.264
83 0.687 1.491 0.037 2.215
84 0.669 1.481 0.037 2.187
85 0.689 1.493 0.037 2.219
86 0.697 1.496 0.033 2.226
87 0.697 1.504 0.032 2.234
88 0.701 1.514 0.035 2.249
89 0.700 1.520 0.033 2.254
90 0.689 1.492 0.049 2.230
91 0.660 1.312 0.115 2.086
92 0.659 1.296 0.109 2.063
93 0.709 1.549 0.042 2.301
94 0.697 1.534 0.039 2.270
95 0.697 1.487 0.034 2.218
96 0.699 1.530 0.034 2.263
97 0.692 1.445 0.056 2.193
98 0.695 1.504 0.031 2.231
99 0.697 1.427 0.088 2.211
100 0.701 1.460 0.093 2.254
101 0.690 1.470 0.055 2.215
102 0.703 1.527 0.034 2.264
103 0.703 1.511 0.035 2.249
104 0.698 1.515 0.033 2.245
105 0.697 1.500 0.034 2.231
106 0.698 1.496 0.038 2.233
107 0.657 1.453 0.037 2.147
108 0.686 1.448 0.034 2.168
109 0.698 1.487 0.033 2.218
110 0.697 1.500 0.032 2.229
111 0.693 1.479 0.032 2.205
112 0.691 1.491 0.031 2.213
113 0.682 1.431 0.051 2.164
114 0.682 1.433 0.054 2.169
115 0.703 1.520 0.034 2.257
116 0.705 1.510 0.035 2.250
117 0.690 1.481 0.030 2.201
118 0.692 1.494 0.037 2.224
119 0.699 1.529 0.041 2.269
120 0.684 1.524 0.028 2.236
121 0.680 1.495 0.026 2.201
122 0.698 1.417 0.088 2.203
123 0.697 1.394 0.047 2.137
124 0.681 1.472 0.046 2.198
125 0.704 1.522 0.034 2.260
126 0.701 1.500 0.034 2.235
127 0.697 1.494 0.032 2.224
128 0.694 1.477 0.031 2.202
129 0.682 1.443 0.033 2.159
130 0.658 1.376 0.028 2.062
131 0.678 1.451 0.033 2.162
132 0.693 1.466 0.031 2.190
133 0.689 1.480 0.031 2.201
134 0.704 1.513 0.035 2.252
135 0.703 1.520 0.034 2.256
136 0.682 1.463 0.045 2.190
137 0.656 1.283 0.109 2.047
138 0.654 1.268 0.105 2.027
139 0.693 1.494 0.037 2.223
140 0.703 1.554 0.041 2.298
141 0.705 1.520 0.036 2.262
142 0.690 1.483 0.030 2.203
143 0.684 1.437 0.055 2.176
144 0.702 1.528 0.034 2.263
145 0.699 1.452 0.090 2.241
146 0.694 1.407 0.087 2.187
147 0.683 1.436 0.050 2.169
148 0.695 1.506 0.033 2.233
149 0.696 1.496 0.033 2.225
150 0.699 1.502 0.032 2.234
151 0.697 1.493 0.033 2.222
152 0.692 1.478 0.037 2.206
153 0.659 1.464 0.038 2.162
154 0.695 1.491 0.038 2.224
155 0.696 1.496 0.033 2.225
156 0.698 1.518 0.033 2.249
157 0.701 1.517 0.035 2.253
158 0.700 1.531 0.034 2.266
159 0.692 1.467 0.055 2.214
160 0.691 1.459 0.057 2.206
161 0.699 1.510 0.033 2.242
162 0.698 1.506 0.034 2.238
163 0.698 1.508 0.033 2.239
164 0.702 1.519 0.039 2.260
165 0.704 1.548 0.040 2.292
166 0.680 1.514 0.027 2.220
167 0.683 1.521 0.028 2.231
168 0.698 1.438 0.090 2.226
169 0.702 1.467 0.095 2.264
170 0.687 1.489 0.048 2.224
171 0.696 1.505 0.033 2.234
172 0.699 1.508 0.033 2.241
173 0.703 1.537 0.035 2.274
174 0.705 1.530 0.036 2.271
175 0.692 1.508 0.038 2.238
176 0.668 1.473 0.037 2.178
177 0.690 1.505 0.038 2.233
178 0.697 1.498 0.034 2.229
179 0.695 1.507 0.033 2.234
180 0.704 1.523 0.036 2.262
181 0.703 1.531 0.034 2.268
182 0.690 1.498 0.050 2.237
183 0.656 1.280 0.108 2.043
184 0.661 1.307 0.113 2.080
185 0.703 1.531 0.040 2.274
186 0.702 1.546 0.040 2.288
187 0.701 1.499 0.034 2.234
188 0.700 1.520 0.034 2.253
189 0.694 1.450 0.056 2.201
190 0.698 1.506 0.032 2.237
191 0.700 1.443 0.089 2.232
192 0.698 1.448 0.091 2.237
193 0.695 1.474 0.058 2.226
194 0.703 1.523 0.035 2.261
195 0.700 1.506 0.034 2.240
196 0.697 1.512 0.033 2.243
197 0.697 1.498 0.033 2.228
198 0.693 1.478 0.037 2.207
199 0.658 1.460 0.038 2.157
200 0.694 1.471 0.037 2.201
201 0.697 1.495 0.033 2.226
202 0.696 1.503 0.032 2.231
203 0.698 1.498 0.033 2.229
204 0.698 1.506 0.033 2.237
205 0.684 1.439 0.051 2.174
206 0.686 1.435 0.054 2.174
207 0.703 1.524 0.034 2.261
208 0.704 1.516 0.036 2.256
209 0.689 1.480 0.030 2.199
210 0.690 1.490 0.036 2.216
211 0.706 1.552 0.041 2.299
212 0.682 1.516 0.027 2.225
213 0.679 1.522 0.027 2.228
214 0.691 1.401 0.085 2.177
215 0.701 1.466 0.092 2.260
216 0.684 1.474 0.047 2.205
217 0.695 1.502 0.030 2.228
218 0.676 1.411 0.048 2.135
219 0.694 1.494 0.032 2.221
220 0.697 1.492 0.033 2.222
221 0.687 1.481 0.036 2.203
222 0.691 1.472 0.035 2.198
223 0.686 1.493 0.037 2.216
224 0.699 1.486 0.033 2.217
225 0.695 1.510 0.033 2.237
226 0.704 1.509 0.034 2.247
227 0.701 1.521 0.033 2.255
228 0.689 1.487 0.049 2.225
229 0.825 1.027 0.068 1.920
230 0.662 1.301 0.109 2.072
231 0.697 1.508 0.038 2.243
232 0.704 1.551 0.041 2.295
233 0.706 1.513 0.035 2.253
234 0.698 1.505 0.032 2.235
235 0.691 1.454 0.057 2.202
236 0.708 1.506 0.033 2.247
237 0.704 1.458 0.093 2.254
238 0.695 1.431 0.090 2.215
239 0.690 1.454 0.054 2.198
240 0.697 1.526 0.033 2.257
241 0.701 1.509 0.035 2.245
242 0.693 1.509 0.032 2.235
243 0.694 1.493 0.033 2.220
244 0.693 1.496 0.037 2.227
245 0.661 1.473 0.039 2.173
246 0.693 1.470 0.036 2.199
247 0.696 1.494 0.033 2.222
248 0.698 1.508 0.033 2.240
249 0.695 1.488 0.032 2.215
250 0.697 1.503 0.033 2.232
251 0.690 1.453 0.054 2.197
252 0.692 1.444 0.057 2.194
253 0.700 1.497 0.032 2.228
254 0.700 1.496 0.034 2.230
255 0.699 1.505 0.033 2.237
256 0.704 1.531 0.040 2.274
257 0.699 1.532 0.039 2.270
258 0.677 1.502 0.026 2.205
259 0.684 1.517 0.028 2.230
260 0.702 1.443 0.091 2.236
261 0.700 1.442 0.090 2.232
262 0.694 1.482 0.051 2.227
263 0.699 1.513 0.033 2.245
264 0.702 1.496 0.034 2.231
265 0.700 1.517 0.033 2.250
266 0.714 1.487 0.035 2.235
267 0.689 1.494 0.038 2.221
268 0.671 1.364 0.050 2.085
269 0.689 1.475 0.035 2.199
270 0.705 1.503 0.034 2.241
271 0.702 1.506 0.034 2.242
272 0.700 1.493 0.033 2.226
273 0.696 1.501 0.033 2.230
274 0.697 1.496 0.034 2.227
275 0.664 1.317 0.105 2.086
276 0.658 1.290 0.109 2.058
277 0.164 0.002 0.000 0.167
278 0.161 0.002 0.000 0.163
279 0.163 0.002 0.000 0.165
280 0.166 0.002 0.000 0.168
281 0.168 0.003 0.000 0.171
282 0.167 0.002 0.000 0.170
283 0.168 0.002 0.000 0.171
284 0.169 0.002 0.000 0.172
285 0.172 0.003 0.000 0.174
286 0.169 0.002 0.000 0.171
287 0.167 0.002 0.000 0.170
288 0.165 0.002 0.000 0.167
289 0.165 0.002 0.000 0.168
290 0.165 0.002 0.000 0.167
291 0.165 0.002 0.000 0.167
292 0.166 0.002 0.000 0.168
293 0.167 0.002 0.000 0.170
294 0.169 0.002 0.000 0.171
295 0.167 0.002 0.000 0.170
296 0.167 0.002 0.000 0.169
297 0.168 0.002 0.000 0.171
298 0.166 0.002 0.000 0.169
299 0.163 0.002 0.000 0.166
300 0.166 0.002 0.000 0.168
301 0.162 0.002 0.000 0.165
302 0.168 0.002 0.000 0.171
303 0.167 0.002 0.000 0.170
304 0.163 0.002 0.000 0.166
305 0.164 0.002 0.000 0.167
306 0.165 0.003 0.000 0.168
307 0.168 0.003 0.000 0.171
308 0.169 0.002 0.000 0.171
309 0.166 0.003 0.000 0.169
310 0.169 0.003 0.000 0.171
311 0.169 0.003 0.000 0.172
312 0.168 0.002 0.000 0.171
313 0.167 0.002 0.000 0.169
314 0.166 0.002 0.000 0.168
315 0.168 0.002 0.000 0.170
316 0.163 0.002 0.000 0.165
317 0.165 0.002 0.000 0.168
318 0.163 0.002 0.000 0.165
319 0.166 0.002 0.000 0.168
320 0.168 0.002 0.000 0.170
321 0.171 0.002 0.000 0.174
322 0.169 0.002 0.000 0.172
323 0.168 0.002 0.000 0.170
324 0.172 0.003 0.000 0.175
325 0.167 0.002 0.000 0.169
326 0.165 0.002 0.000 0.168
327 0.163 0.002 0.000 0.166
328 0.169 0.003 0.000 0.172
329 0.162 0.002 0.000 0.165
330 0.165 0.002 0.000 0.167
331 0.166 0.002 0.000 0.169
332 0.163 0.003 0.000 0.166
333 0.164 0.002 0.000 0.166
334 0.164 0.002 0.000 0.166
335 0.166 0.002 0.000 0.168
336 0.168 0.002 0.000 0.171
337 0.164 0.002 0.000 0.167
338 0.166 0.002 0.000 0.169
339 0.165 0.002 0.000 0.167
340 0.164 0.002 0.000 0.166
341 0.167 0.002 0.000 0.170
342 0.166 0.002 0.000 0.168
343 0.166 0.002 0.000 0.168
344 0.160 0.003 0.000 0.163
345 0.167 0.002 0.000 0.169
346 0.163 0.003 0.000 0.165
347 0.166 0.002 0.000 0.168
348 0.168 0.002 0.000 0.171
349 0.168 0.002 0.000 0.171
350 0.167 0.002 0.000 0.169
351 0.166 0.002 0.000 0.168
352 0.166 0.002 0.000 0.168
353 0.166 0.002 0.000 0.169
354 0.168 0.003 0.000 0.171
355 0.168 0.002 0.000 0.170
356 0.166 0.002 0.000 0.169
357 0.164 0.002 0.000 0.166
358 0.166 0.002 0.000 0.168
359 0.169 0.003 0.000 0.172
360 0.166 0.003 0.000 0.168
361 0.168 0.003 0.000 0.171
362 0.164 0.002 0.000 0.166
363 0.167 0.002 0.000 0.169
364 0.167 0.002 0.000 0.169
365 0.167 0.002 0.000 0.169
366 0.161 0.002 0.000 0.164
367 0.166 0.002 0.000 0.168
368 0.164 0.002 0.000 0.167
369 0.167 0.002 0.000 0.169
370 0.167 0.002 0.000 0.169
371 0.168 0.002 0.000 0.171
372 0.163 0.002 0.000 0.165
373 0.166 0.002 0.000 0.168
374 0.162 0.002 0.000 0.164
375 0.167 0.002 0.000 0.170
376 0.167 0.002 0.000 0.169
377 0.167 0.002 0.000 0.169
378 0.169 0.002 0.000 0.172
379 0.164 0.002 0.000 0.166
380 0.170 0.002 0.000 0.172
381 0.168 0.003 0.000 0.171
382 0.163 0.002 0.000 0.165
383 0.167 0.003 0.000 0.170
384 0.168 0.002 0.000 0.171
385 0.163 0.002 0.000 0.166
386 0.166 0.002 0.000 0.168
387 0.168 0.002 0.000 0.170
388 0.164 0.003 0.000 0.167
389 0.162 0.002 0.000 0.164
390 0.163 0.002 0.000 0.166
391 0.165 0.002 0.000 0.168
392 0.168 0.002 0.000 0.170
393 0.164 0.002 0.000 0.166
394 0.164 0.002 0.000 0.166
395 0.167 0.002 0.000 0.169
396 0.169 0.002 0.000 0.171
397 0.165 0.002 0.000 0.168
398 0.167 0.002 0.000 0.170
399 0.164 0.002 0.000 0.167
400 0.164 0.002 0.000 0.167
401 0.170 0.003 0.000 0.172
402 0.162 0.002 0.000 0.165
403 0.165 0.002 0.000 0.167
404 0.171 0.002 0.000 0.173
405 0.168 0.002 0.000 0.170
406 0.167 0.002 0.000 0.169
407 0.169 0.002 0.000 0.171
408 0.166 0.002 0.000 0.168
409 0.168 0.002 0.000 0.170
410 0.163 0.002 0.000 0.166
411 0.165 0.002 0.000 0.167
412 0.167 0.003 0.000 0.170
413 0.163 0.002 0.000 0.165
414 0.168 0.002 0.000 0.171
415 0.166 0.003 0.000 0.169
416 0.167 0.003 0.000 0.170
417 0.166 0.003 0.000 0.169
418 0.165 0.002 0.000 0.168
419 0.162 0.002 0.000 0.165
420 0.166 0.002 0.000 0.168
421 0.166 0.002 0.000 0.169
422 0.164 0.002 0.000 0.167
423 0.167 0.002 0.000 0.169
424 0.165 0.002 0.000 0.167
425 0.165 0.002 0.000 0.167
426 0.165 0.002 0.000 0.167
427 0.164 0.002 0.000 0.166
428 0.163 0.002 0.000 0.166
429 0.165 0.002 0.000 0.167
430 0.161 0.002 0.000 0.164
431 0.165 0.002 0.000 0.168
432 0.165 0.002 0.000 0.168
433 0.166 0.002 0.000 0.168
434 0.168 0.002 0.000 0.170
435 0.167 0.002 0.000 0.169
436 0.167 0.002 0.000 0.169
437 0.168 0.003 0.000 0.170
438 0.166 0.002 0.000 0.169
439 0.161 0.002 0.000 0.163
440 0.168 0.003 0.000 0.171
441 0.168 0.002 0.000 0.170
442 0.167 0.002 0.000 0.169
443 0.169 0.003 0.000 0.171
444 0.165 0.002 0.000 0.168
445 0.157 0.004 0.000 0.161
446 0.165 0.002 0.000 0.167
447 1.278 2.851 0.022 4.151
448 1.276 2.875 0.023 4.173
449 1.254 2.901 0.022 4.177
450 1.242 2.919 0.020 4.181
451 1.277 2.881 0.024 4.181
452 1.279 2.892 0.024 4.194
453 1.276 2.883 0.023 4.181
454 1.279 2.884 0.024 4.188
455 1.247 2.928 0.023 4.199
456 1.247 2.913 0.021 4.181
457 1.278 2.875 0.024 4.177
458 1.277 2.876 0.023 4.175
459 1.277 2.872 0.023 4.172
460 1.278 2.882 0.024 4.184
461 1.247 2.930 0.022 4.199
462 1.240 2.910 0.019 4.170
463 1.264 2.918 0.020 4.202
464 1.280 2.878 0.024 4.183
465 1.278 2.879 0.023 4.179
466 1.279 2.877 0.024 4.180
467 1.246 2.909 0.020 4.175
468 1.250 2.915 0.022 4.188
469 1.278 2.900 0.024 4.202
470 1.280 2.874 0.025 4.179
471 1.281 2.871 0.024 4.176
472 1.275 2.879 0.023 4.177
473 1.251 2.931 0.023 4.206
474 1.246 2.901 0.020 4.167
475 1.279 2.879 0.023 4.181
476 1.277 2.871 0.023 4.171
477 1.281 2.878 0.024 4.183
478 1.278 2.875 0.024 4.176
479 1.250 2.925 0.022 4.197
480 1.248 2.918 0.022 4.188
481 1.276 2.880 0.023 4.179
482 1.281 2.874 0.025 4.179
483 0.962 2.217 0.029 3.208
484 0.970 2.258 0.027 3.255
485 0.962 2.223 0.030 3.216
486 0.965 2.237 0.032 3.234
487 0.956 2.205 0.029 3.190
488 0.965 2.244 0.032 3.241
489 0.966 2.229 0.031 3.225
490 0.961 2.204 0.029 3.194
491 0.963 2.219 0.030 3.212
492 0.966 2.242 0.032 3.240
493 0.970 2.237 0.032 3.238
494 0.965 2.243 0.032 3.240
495 1.483 3.729 0.011 5.223
496 1.483 3.731 0.012 5.226
497 1.483 3.734 0.011 5.228
498 1.484 3.731 0.011 5.226
499 1.483 3.730 0.011 5.224
500 1.484 3.728 0.012 5.224
501 1.485 3.732 0.012 5.229
502 1.483 3.729 0.011 5.224
503 1.485 3.737 0.012 5.234
504 1.484 3.738 0.012 5.233
505 1.485 3.734 0.012 5.232
506 1.485 3.742 0.012 5.239
507 1.482 3.732 0.011 5.226
508 1.484 3.731 0.012 5.227
509 1.484 3.727 0.011 5.222
510 1.483 3.728 0.012 5.222
511 1.484 3.734 0.012 5.230
512 1.483 3.727 0.011 5.222
513 1.484 3.732 0.011 5.227
514 1.485 3.743 0.013 5.241
515 1.486 3.739 0.013 5.239
516 1.485 3.731 0.013 5.229
517 1.483 3.728 0.011 5.223
518 1.483 3.735 0.011 5.229
519 1.485 3.726 0.011 5.223
520 1.485 3.736 0.011 5.233
521 1.485 3.741 0.012 5.239
522 1.489 3.709 0.012 5.209
523 1.489 3.713 0.012 5.214
524 1.485 3.700 0.007 5.192
525 1.483 3.749 0.012 5.244
526 1.484 3.729 0.012 5.224
527 1.484 3.736 0.012 5.232
528 1.481 3.719 0.010 5.210
529 1.484 3.722 0.008 5.213
530 1.481 3.704 0.007 5.192
--------------------------------------------------
tot 330.14 674.24 13.85 1018.23
total amount of memory used by VASP MPI-rank0 1214860. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 173202. kBytes
fftplans : 123807. kBytes
grid : 347673. kBytes
one-center: 1628. kBytes
wavefun : 538550. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 848.420
User time (sec): 783.934
System time (sec): 64.485
Elapsed time (sec): 848.972
Maximum memory used (kb): 2002404.
Average memory used (kb): N/A
Minor page faults: 246855
Major page faults: 9
Voluntary context switches: 9827