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 2025.10.25 15:18:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = 2
NSW = 2000
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.75 0.73 0.72
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.70 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06
0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06
1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05
1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06
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 N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
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 0.360 0.585 0.564- 4 1.37 2 1.37 8 1.54
2 0.285 0.583 0.571- 3 1.37 1 1.37 556 1.53 7 1.53
3 0.242 0.645 0.568- 291 1.09 2 1.37 6 1.42 509 1.60
4 0.398 0.650 0.557- 292 1.09 1 1.37 5 1.41
5 0.357 0.716 0.553- 4 1.41 6 1.45 533 1.48 493 1.49 558 1.62
6 0.277 0.713 0.558- 293 1.09 3 1.42 558 1.44 5 1.45
7 0.260 0.503 0.581- 491 1.48 481 1.50 2 1.53
8 0.392 0.506 0.566- 492 1.50 481 1.50 1 1.54
9 0.380 0.834 0.610- 10 1.39 12 1.40 493 1.48 532 1.74
10 0.367 0.801 0.679- 295 1.09 11 1.39 9 1.39
11 0.347 0.845 0.739- 294 1.09 10 1.39 14 1.40
12 0.376 0.911 0.603- 296 1.09 13 1.37 9 1.40 534 1.58
13 0.358 0.954 0.663- 297 1.08 12 1.37 14 1.39
14 0.342 0.921 0.730- 13 1.39 11 1.40 15 1.51
15 0.318 0.969 0.794- 14 1.51 28 1.54 29 1.54 16 1.55
16 0.331 0.051 0.774- 17 1.39 19 1.41 15 1.55
17 0.365 0.098 0.824- 299 1.09 16 1.39 18 1.40
18 0.378 0.172 0.805- 298 1.09 17 1.40 21 1.41
19 0.311 0.077 0.703- 300 1.09 20 1.41 16 1.41
20 0.326 0.151 0.684- 301 1.09 21 1.40 19 1.41 515 1.76
21 0.358 0.199 0.736- 20 1.40 18 1.41 494 1.51
22 0.361 0.325 0.785- 25 1.43 23 1.43 494 1.50
23 0.331 0.291 0.850- 303 1.09 24 1.40 22 1.43
24 0.326 0.332 0.915- 302 1.09 27 1.36 23 1.40
25 0.383 0.401 0.786- 304 1.09 26 1.38 22 1.43
26 0.378 0.437 0.853- 27 1.37 25 1.38 30 1.56
27 0.352 0.403 0.915- 24 1.36 26 1.37 31 1.51
28 0.364 0.949 0.863- 323 1.09 325 1.09 326 1.09 15 1.54
29 0.235 0.956 0.810- 322 1.09 321 1.09 324 1.09 15 1.54
30 0.399 0.518 0.873- 496 1.49 482 1.51 26 1.56
31 0.355 0.454 0.981- 253 1.44 495 1.50 27 1.51 482 1.52
32 0.400 0.596 0.002- 35 1.40 33 1.42 482 1.54 526 1.71 254 1.72 257 1.78
33 0.369 0.601 0.074- 306 1.10 34 1.38 32 1.42 526 1.47
34 0.401 0.646 0.126- 305 1.08 37 1.38 33 1.38
35 0.442 0.655 0.977- 307 1.09 32 1.40 36 1.41
36 0.473 0.703 0.029- 308 1.09 35 1.41 37 1.42
37 0.461 0.688 0.105- 34 1.38 36 1.42 497 1.49
38 0.474 0.754 0.227- 41 1.34 39 1.40 497 1.50
39 0.422 0.717 0.270- 310 1.09 38 1.40 40 1.41
40 0.396 0.750 0.336- 309 1.06 43 1.40 39 1.41
41 0.496 0.822 0.245- 311 1.09 38 1.34 42 1.42 547 1.52 174 1.58 159 1.62 160 1.74
42 0.471 0.856 0.311- 312 1.07 43 1.40 41 1.42 548 1.56 158 1.60 159 1.67
43 0.423 0.818 0.358- 40 1.40 42 1.40 44 1.61 158 1.77
44 0.400 0.851 0.437- 57 1.52 45 1.55 58 1.58 43 1.61
45 0.377 0.934 0.434- 48 1.38 46 1.41 44 1.55
46 0.330 0.961 0.490- 314 1.09 47 1.39 45 1.41
47 0.317 0.037 0.496- 313 1.09 46 1.39 50 1.41 549 1.60
48 0.405 0.981 0.381- 315 1.07 45 1.38 49 1.39
49 0.392 0.057 0.387- 316 1.09 48 1.39 50 1.40
50 0.350 0.085 0.445- 49 1.40 47 1.41 498 1.52 549 1.59 550 1.71 231 1.78
51 0.308 0.196 0.522- 54 1.32 549 1.34 52 1.38 498 1.53 501 1.54
52 0.240 0.172 0.547- 318 1.09 51 1.38 53 1.41 217 1.57 549 1.71 218 1.73
53 0.205 0.210 0.605- 317 1.09 56 1.39 52 1.41 217 1.61 515 1.75
54 0.344 0.248 0.558- 319 1.09 51 1.32 55 1.43 501 1.57 63 1.66 62 1.74
55 0.306 0.293 0.611- 320 1.10 56 1.35 54 1.43
56 0.237 0.273 0.634- 327 1.08 55 1.35 53 1.39 515 1.48
57 0.334 0.809 0.467- 533 1.48 531 1.49 532 1.49 44 1.52
58 0.466 0.844 0.494- 534 1.48 535 1.48 536 1.49 44 1.58
59 0.469 0.353 0.596- 62 1.33 60 1.36 66 1.53
60 0.515 0.379 0.543- 59 1.36 61 1.40 65 1.56
61 0.498 0.375 0.468- 329 1.09 60 1.40 64 1.45
62 0.406 0.317 0.581- 330 1.07 59 1.33 63 1.48 54 1.74
63 0.380 0.311 0.504- 64 1.45 62 1.48 501 1.62 508 1.65 54 1.66
64 0.428 0.341 0.447- 331 1.08 63 1.45 61 1.45 508 1.71
65 0.584 0.413 0.581- 499 1.50 483 1.51 60 1.56
66 0.500 0.369 0.673- 483 1.50 500 1.50 59 1.53
67 0.294 0.230 0.410- 68 1.40 220 1.45 70 1.50 498 1.58 501 1.59 219 1.67
68 0.357 0.208 0.371- 333 1.09 67 1.40 69 1.43 498 1.64
69 0.350 0.185 0.296- 332 1.09 68 1.43 72 1.43
70 0.220 0.219 0.375- 334 1.09 71 1.41 220 1.44 67 1.50 219 1.58
71 0.216 0.199 0.300- 335 1.10 72 1.38 70 1.41 552 1.45
72 0.279 0.184 0.260- 71 1.38 69 1.43 73 1.56
73 0.274 0.164 0.177- 86 1.54 87 1.54 72 1.56 74 1.57
74 0.196 0.185 0.145- 75 1.41 77 1.41 73 1.57
75 0.145 0.129 0.126- 337 1.09 74 1.41 76 1.42
76 0.077 0.146 0.093- 336 1.09 79 1.41 75 1.42
77 0.176 0.259 0.132- 338 1.09 74 1.41 78 1.42
78 0.107 0.277 0.100- 339 1.09 79 1.41 77 1.42
79 0.057 0.220 0.081- 76 1.41 78 1.41 502 1.54
80 0.979 0.211 0.967- 81 1.43 83 1.45 502 1.52
81 0.044 0.210 0.924- 341 1.09 82 1.42 80 1.43
82 0.044 0.178 0.853- 340 1.04 81 1.42 85 1.43 210 1.51 516 1.57 211 1.66
83 0.910 0.184 0.936- 342 1.09 84 1.41 80 1.45
84 0.912 0.153 0.865- 85 1.37 83 1.41 88 1.55
85 0.976 0.147 0.826- 84 1.37 82 1.43 516 1.44 89 1.56 210 1.57 521 1.64 211 1.65
86 0.287 0.081 0.166- 364 1.09 363 1.09 361 1.09 73 1.54
87 0.333 0.208 0.134- 360 1.09 362 1.09 359 1.09 73 1.54
88 0.848 0.118 0.821- 504 1.50 484 1.52 84 1.55
89 0.962 0.105 0.752- 484 1.50 503 1.50 521 1.52 85 1.56
90 0.840 0.048 0.689- 93 1.38 91 1.42 484 1.52
91 0.875 0.026 0.623- 344 1.09 90 1.42 92 1.42
92 0.834 0.990 0.566- 343 1.09 95 1.41 91 1.42
93 0.766 0.032 0.699- 345 1.09 90 1.38 94 1.39
94 0.725 0.995 0.645- 346 1.09 93 1.39 95 1.40
95 0.759 0.974 0.578- 94 1.40 92 1.41 505 1.53
96 0.753 0.890 0.464- 97 1.40 99 1.41 505 1.52
97 0.830 0.881 0.468- 348 1.09 96 1.40 98 1.42
98 0.867 0.845 0.409- 347 1.09 101 1.41 97 1.42
99 0.713 0.858 0.406- 349 1.09 100 1.40 96 1.41
100 0.750 0.822 0.348- 350 1.09 101 1.40 99 1.40
101 0.827 0.818 0.348- 100 1.40 98 1.41 102 1.57
102 0.868 0.783 0.281- 115 1.53 116 1.54 103 1.56 101 1.57
103 0.825 0.798 0.208- 106 1.39 104 1.42 102 1.56
104 0.844 0.763 0.141- 352 1.09 103 1.42 105 1.42
105 0.803 0.778 0.076- 351 1.09 108 1.40 104 1.42
106 0.767 0.848 0.209- 353 1.09 103 1.39 107 1.40
107 0.726 0.863 0.145- 354 1.09 108 1.40 106 1.40
108 0.744 0.828 0.079- 107 1.40 105 1.40 506 1.51
109 0.743 0.842 0.941- 112 1.40 110 1.40 506 1.51
110 0.814 0.874 0.937- 356 1.09 109 1.40 111 1.41
111 0.852 0.874 0.869- 355 1.09 114 1.40 110 1.41
112 0.712 0.809 0.879- 357 1.09 109 1.40 113 1.40
113 0.750 0.808 0.811- 358 1.09 114 1.40 112 1.40
114 0.820 0.842 0.806- 365 1.09 113 1.40 111 1.40
115 0.945 0.818 0.274- 539 1.49 538 1.49 537 1.49 102 1.53
116 0.877 0.699 0.294- 542 1.49 540 1.49 541 1.49 102 1.54
117 0.349 0.523 0.429- 118 1.36 120 1.38 124 1.54
118 0.396 0.570 0.394- 119 1.36 117 1.36 123 1.55
119 0.384 0.644 0.390- 367 1.08 118 1.36 122 1.45
120 0.285 0.548 0.463- 368 1.09 117 1.38 121 1.42 522 1.62
121 0.268 0.624 0.458- 122 1.41 120 1.42 509 1.51
122 0.316 0.673 0.421- 369 1.09 121 1.41 119 1.45 533 1.58
123 0.462 0.526 0.362- 507 1.50 485 1.50 118 1.55
124 0.377 0.444 0.423- 508 1.50 485 1.51 117 1.54
125 0.179 0.732 0.467- 126 1.40 128 1.41 509 1.53
126 0.199 0.757 0.398- 371 1.09 125 1.40 127 1.41 531 1.73
127 0.174 0.827 0.373- 370 1.09 126 1.41 130 1.43 518 1.64 195 1.75
128 0.137 0.778 0.515- 372 1.09 129 1.41 125 1.41
129 0.112 0.847 0.490- 373 1.09 130 1.40 128 1.41
130 0.128 0.871 0.418- 129 1.40 127 1.43 131 1.58 518 1.77
131 0.095 0.945 0.387- 145 1.54 144 1.55 132 1.56 130 1.58
132 0.067 0.999 0.449- 133 1.41 135 1.41 131 1.56 553 1.67
133 0.015 0.053 0.429- 375 1.09 134 1.40 132 1.41 553 1.71
134 0.989 0.104 0.481- 374 1.09 137 1.40 133 1.40
135 0.092 0.995 0.523- 376 1.09 132 1.41 136 1.42
136 0.066 0.047 0.575- 377 1.09 137 1.42 135 1.42
137 0.015 0.103 0.553- 134 1.40 136 1.42 510 1.53
138 0.972 0.233 0.567- 139 1.43 141 1.43 510 1.53
139 0.010 0.249 0.500- 379 1.08 140 1.43 138 1.43
140 0.990 0.312 0.457- 378 1.09 143 1.38 139 1.43
141 0.918 0.283 0.593- 380 1.09 142 1.39 138 1.43
142 0.900 0.343 0.549- 143 1.38 141 1.39 146 1.55
143 0.933 0.355 0.481- 142 1.38 140 1.38 147 1.56
144 0.027 0.929 0.338- 402 1.08 401 1.09 399 1.09 131 1.55
145 0.154 0.986 0.342- 397 1.09 400 1.09 398 1.09 131 1.54
146 0.840 0.403 0.562- 512 1.50 486 1.51 142 1.55
147 0.895 0.422 0.442- 511 1.50 486 1.51 143 1.56
148 0.773 0.503 0.474- 151 1.39 149 1.41 486 1.53
149 0.767 0.536 0.403- 382 1.09 148 1.41 150 1.42
150 0.703 0.576 0.385- 381 1.09 153 1.40 149 1.42
151 0.722 0.522 0.528- 383 1.09 148 1.39 152 1.40
152 0.659 0.563 0.510- 384 1.09 151 1.40 153 1.41
153 0.647 0.585 0.437- 150 1.40 152 1.41 513 1.52
154 0.575 0.693 0.381- 157 1.39 155 1.39 513 1.52
155 0.621 0.709 0.322- 386 1.09 154 1.39 156 1.41
156 0.613 0.777 0.284- 385 1.09 155 1.41 159 1.42
157 0.526 0.747 0.407- 387 1.06 154 1.39 158 1.40
158 0.520 0.815 0.372- 388 1.08 159 1.40 157 1.40 42 1.60 43 1.77
159 0.559 0.829 0.308- 158 1.40 156 1.42 160 1.60 41 1.62 42 1.67
160 0.547 0.902 0.260- 173 1.53 161 1.54 159 1.60 174 1.60 41 1.74
161 0.549 0.975 0.305- 162 1.39 164 1.40 160 1.54
162 0.580 0.036 0.272- 390 1.09 161 1.39 163 1.39
163 0.566 0.106 0.300- 389 1.07 162 1.39 166 1.40
164 0.513 0.981 0.373- 391 1.08 161 1.40 165 1.40
165 0.499 0.051 0.402- 392 1.09 164 1.40 166 1.41
166 0.522 0.115 0.364- 163 1.40 165 1.41 514 1.52
167 0.493 0.244 0.326- 168 1.40 170 1.42 514 1.53
168 0.551 0.253 0.276- 394 1.08 167 1.40 169 1.40
169 0.541 0.298 0.213- 393 1.09 172 1.40 168 1.40
170 0.426 0.283 0.315- 395 1.08 171 1.40 167 1.42
171 0.417 0.328 0.253- 396 1.09 172 1.40 170 1.40
172 0.474 0.335 0.202- 403 1.09 171 1.40 169 1.40
173 0.608 0.904 0.202- 543 1.48 544 1.49 545 1.50 160 1.53
174 0.469 0.901 0.218- 546 1.49 548 1.49 547 1.50 41 1.58 160 1.60
175 0.062 0.305 0.713- 178 1.36 176 1.37 182 1.49
176 0.130 0.306 0.681- 175 1.37 177 1.38 181 1.57
177 0.151 0.361 0.633- 405 1.09 176 1.38 180 1.42
178 0.010 0.358 0.701- 406 1.09 175 1.36 179 1.38
179 0.027 0.414 0.652- 178 1.38 180 1.44 517 1.48
180 0.098 0.416 0.617- 407 1.09 177 1.42 179 1.44
181 0.175 0.236 0.707- 487 1.47 515 1.50 176 1.57
182 0.054 0.239 0.761- 516 1.48 175 1.49 487 1.53 521 1.63
183 0.988 0.492 0.559- 186 1.39 184 1.39 517 1.45
184 0.024 0.439 0.516- 409 1.09 185 1.36 183 1.39
185 0.051 0.458 0.448- 408 1.09 184 1.36 188 1.37
186 0.973 0.561 0.531- 410 1.09 183 1.39 187 1.39
187 0.000 0.580 0.462- 411 1.09 186 1.39 188 1.41
188 0.043 0.529 0.422- 185 1.37 187 1.41 189 1.50
189 0.080 0.550 0.351- 190 1.50 188 1.50 202 1.53 203 1.53
190 0.085 0.632 0.345- 191 1.38 193 1.40 189 1.50
191 0.102 0.663 0.278- 413 1.09 192 1.37 190 1.38
192 0.109 0.738 0.271- 412 1.09 191 1.37 195 1.39
193 0.075 0.677 0.407- 414 1.09 194 1.38 190 1.40
194 0.080 0.753 0.400- 415 1.08 193 1.38 195 1.39
195 0.099 0.783 0.332- 194 1.39 192 1.39 518 1.46 127 1.75
196 0.126 0.874 0.244- 199 1.39 197 1.44 518 1.48
197 0.188 0.835 0.212- 417 1.09 198 1.41 196 1.44
198 0.202 0.842 0.136- 416 1.09 201 1.37 197 1.41
199 0.082 0.919 0.201- 418 1.09 200 1.35 196 1.39
200 0.099 0.924 0.128- 199 1.35 201 1.38 204 1.50
201 0.156 0.886 0.096- 198 1.37 200 1.38 205 1.54
202 0.036 0.519 0.286- 440 1.09 437 1.09 439 1.09 189 1.53
203 0.158 0.518 0.351- 436 1.09 438 1.09 435 1.09 189 1.53
204 0.060 0.971 0.072- 488 1.49 520 1.50 200 1.50
205 0.159 0.904 0.013- 488 1.50 519 1.50 201 1.54
206 0.082 0.003 0.933- 209 1.35 207 1.41 488 1.47
207 0.110 0.985 0.862- 420 1.09 206 1.41 208 1.42
208 0.093 0.031 0.802- 419 1.08 211 1.41 207 1.42
209 0.036 0.061 0.943- 421 1.09 210 1.33 206 1.35
210 0.021 0.107 0.888- 422 1.09 209 1.33 211 1.45 82 1.51 85 1.57
211 0.050 0.095 0.815- 208 1.41 210 1.45 521 1.57 85 1.65 82 1.66
212 0.079 0.157 0.683- 213 1.41 215 1.42 521 1.56 487 1.69 503 1.72
213 0.134 0.106 0.665- 424 1.08 212 1.41 214 1.43
214 0.171 0.111 0.595- 423 1.09 213 1.43 217 1.45
215 0.064 0.216 0.633- 425 1.09 216 1.41 212 1.42 510 1.74
216 0.102 0.223 0.565- 426 1.09 217 1.39 215 1.41
217 0.154 0.170 0.544- 216 1.39 214 1.45 52 1.57 53 1.61 218 1.61
218 0.193 0.177 0.465- 232 1.55 231 1.60 217 1.61 219 1.70 52 1.73
219 0.219 0.266 0.448- 222 1.40 220 1.51 70 1.58 501 1.66 67 1.67 218 1.70
220 0.254 0.291 0.377- 428 1.11 221 1.36 70 1.44 67 1.45 219 1.51
221 0.264 0.365 0.364- 427 1.09 220 1.36 224 1.37
222 0.204 0.320 0.501- 429 1.09 219 1.40 223 1.42
223 0.218 0.395 0.485- 430 1.08 224 1.41 222 1.42
224 0.246 0.416 0.416- 221 1.37 223 1.41 522 1.48
225 0.301 0.498 0.327- 228 1.40 226 1.40 522 1.50
226 0.358 0.447 0.315- 432 1.09 227 1.39 225 1.40
227 0.402 0.453 0.252- 431 1.09 226 1.39 230 1.39
228 0.287 0.553 0.274- 433 1.09 229 1.40 225 1.40
229 0.331 0.558 0.211- 434 1.09 228 1.40 230 1.40
230 0.390 0.508 0.201- 441 1.09 227 1.39 229 1.40
231 0.258 0.118 0.455- 551 1.49 550 1.49 549 1.50 218 1.60 498 1.75 50 1.78
232 0.134 0.153 0.407- 552 1.46 553 1.48 554 1.49 218 1.55
233 0.686 0.450 0.837- 234 1.38 236 1.39 240 1.54 527 1.54
234 0.711 0.378 0.843- 235 1.38 233 1.38 239 1.54
235 0.782 0.362 0.866- 443 1.09 234 1.38 238 1.41
236 0.730 0.510 0.852- 444 1.09 233 1.39 237 1.42 527 1.48 263 1.82
237 0.802 0.496 0.878- 236 1.42 238 1.44 525 1.49 527 1.72
238 0.829 0.422 0.884- 445 1.09 235 1.41 237 1.44
239 0.650 0.324 0.822- 523 1.50 489 1.50 234 1.54
240 0.605 0.448 0.812- 524 1.49 489 1.50 233 1.54
241 0.928 0.537 0.880- 242 1.39 244 1.39 525 1.47
242 0.939 0.488 0.823- 447 1.09 243 1.38 241 1.39
243 0.009 0.463 0.807- 446 1.09 242 1.38 246 1.38
244 0.987 0.564 0.921- 448 1.09 245 1.39 241 1.39
245 0.058 0.540 0.904- 449 1.09 244 1.39 246 1.39
246 0.068 0.488 0.848- 243 1.38 245 1.39 247 1.50
247 0.144 0.459 0.832- 246 1.50 260 1.54 261 1.54 248 1.55
248 0.198 0.487 0.892- 251 1.39 249 1.41 247 1.55
249 0.249 0.545 0.880- 451 1.08 250 1.41 248 1.41
250 0.305 0.558 0.933- 450 1.09 249 1.41 253 1.42 482 1.58
251 0.197 0.451 0.960- 452 1.09 252 1.39 248 1.39
252 0.251 0.466 0.013- 453 1.09 251 1.39 253 1.39
253 0.307 0.515 0.998- 252 1.39 250 1.42 31 1.44 526 1.54 482 1.62
254 0.448 0.515 0.019- 257 1.41 255 1.44 526 1.54 482 1.67 32 1.72
255 0.474 0.447 0.988- 455 1.09 256 1.44 254 1.44
256 0.548 0.442 0.959- 454 1.09 259 1.39 255 1.44
257 0.495 0.577 0.018- 456 1.06 258 1.38 254 1.41 32 1.78
258 0.563 0.572 0.985- 259 1.36 257 1.38 262 1.55
259 0.591 0.506 0.960- 258 1.36 256 1.39 263 1.56
260 0.166 0.484 0.754- 477 1.09 478 1.09 475 1.09 247 1.54 555 1.62
261 0.143 0.374 0.834- 476 1.09 474 1.09 473 1.09 247 1.54
262 0.621 0.634 0.972- 528 1.50 490 1.52 258 1.55
263 0.672 0.516 0.934- 527 1.50 490 1.54 259 1.56 236 1.82
264 0.760 0.642 0.914- 267 1.39 265 1.43 490 1.57
265 0.808 0.618 0.856- 458 1.09 264 1.43 266 1.44 525 1.55
266 0.872 0.661 0.837- 457 1.09 269 1.42 265 1.44
267 0.776 0.708 0.950- 459 1.09 264 1.39 268 1.41
268 0.839 0.749 0.933- 460 1.09 269 1.40 267 1.41
269 0.887 0.727 0.876- 268 1.40 266 1.42 529 1.55
270 0.027 0.741 0.837- 271 1.40 273 1.42 529 1.55
271 0.031 0.672 0.805- 462 1.08 270 1.40 272 1.42
272 0.099 0.647 0.774- 461 1.08 271 1.42 275 1.42
273 0.093 0.782 0.848- 463 1.09 274 1.42 270 1.42
274 0.161 0.757 0.818- 464 1.09 275 1.40 273 1.42
275 0.163 0.692 0.777- 274 1.40 272 1.42 276 1.58
276 0.235 0.670 0.732- 290 1.50 277 1.53 289 1.54 275 1.58
277 0.309 0.677 0.772- 280 1.39 278 1.40 276 1.53
278 0.371 0.652 0.733- 466 1.09 279 1.37 277 1.40
279 0.441 0.659 0.761- 465 1.09 278 1.37 282 1.38
280 0.317 0.708 0.841- 467 1.09 277 1.39 281 1.42
281 0.389 0.715 0.871- 468 1.09 280 1.42 282 1.43
282 0.451 0.690 0.830- 279 1.38 281 1.43 530 1.51
283 0.581 0.652 0.808- 284 1.40 286 1.41 530 1.53
284 0.553 0.594 0.765- 470 1.08 285 1.40 283 1.40 524 1.59
285 0.598 0.557 0.716- 469 1.09 288 1.40 284 1.40
286 0.656 0.671 0.803- 471 1.09 287 1.41 283 1.41
287 0.702 0.633 0.753- 472 1.09 288 1.40 286 1.41
288 0.673 0.576 0.710- 479 1.09 285 1.40 287 1.40
289 0.230 0.590 0.704- 556 1.48 555 1.49 557 1.49 276 1.54
290 0.240 0.721 0.667- 558 1.48 559 1.48 560 1.49 276 1.50
291 0.182 0.641 0.574- 3 1.09
292 0.458 0.651 0.555- 4 1.09
293 0.245 0.764 0.553- 6 1.09
294 0.337 0.819 0.792- 11 1.09
295 0.372 0.742 0.685- 10 1.09
296 0.387 0.937 0.550- 12 1.09
297 0.358 0.013 0.658- 13 1.08
298 0.405 0.209 0.845- 18 1.09
299 0.380 0.078 0.879- 17 1.09
300 0.284 0.041 0.664- 19 1.09
301 0.312 0.171 0.629- 20 1.09
302 0.302 0.308 0.965- 24 1.09
303 0.312 0.234 0.848- 23 1.09
304 0.403 0.429 0.737- 25 1.09
305 0.380 0.648 0.181- 34 1.08
306 0.318 0.570 0.088- 33 1.10
307 0.451 0.663 0.918- 35 1.09
308 0.506 0.750 0.012- 36 1.09
309 0.356 0.722 0.368- 40 1.06
310 0.402 0.663 0.254- 39 1.09
311 0.534 0.850 0.208- 41 1.09
312 0.489 0.911 0.324- 42 1.07
313 0.281 0.057 0.539- 47 1.09
314 0.303 0.924 0.528- 46 1.09
315 0.435 0.960 0.335- 48 1.07
316 0.416 0.094 0.346- 49 1.09
317 0.152 0.191 0.627- 53 1.09
318 0.215 0.122 0.524- 52 1.09
319 0.403 0.252 0.549- 54 1.09
320 0.331 0.343 0.633- 55 1.10
321 0.203 0.969 0.761- 29 1.09
322 0.217 0.991 0.855- 29 1.09
323 0.347 0.984 0.909- 28 1.09
324 0.226 0.898 0.824- 29 1.09
325 0.422 0.958 0.852- 28 1.09
326 0.354 0.892 0.878- 28 1.09
327 0.209 0.307 0.674- 56 1.08
328 0.329 0.396 0.576- 481 1.06
329 0.536 0.396 0.426- 61 1.09
330 0.378 0.290 0.625- 62 1.07
331 0.412 0.340 0.390- 64 1.08
332 0.399 0.167 0.265- 69 1.09
333 0.411 0.208 0.397- 68 1.09
334 0.169 0.228 0.406- 70 1.09
335 0.162 0.195 0.272- 71 1.10
336 0.039 0.102 0.078- 76 1.09
337 0.159 0.071 0.138- 75 1.09
338 0.214 0.303 0.147- 77 1.09
339 0.092 0.334 0.091- 78 1.09
340 0.092 0.178 0.821- 82 1.04
341 0.095 0.234 0.946- 81 1.09
342 0.859 0.188 0.967- 83 1.09
343 0.860 0.976 0.514- 92 1.09
344 0.934 0.037 0.615- 91 1.09
345 0.739 0.049 0.750- 93 1.09
346 0.668 0.983 0.654- 94 1.09
347 0.926 0.838 0.411- 98 1.09
348 0.860 0.900 0.515- 97 1.09
349 0.653 0.861 0.406- 99 1.09
350 0.718 0.797 0.303- 100 1.09
351 0.817 0.751 0.025- 105 1.09
352 0.889 0.724 0.139- 104 1.09
353 0.753 0.876 0.261- 106 1.09
354 0.681 0.902 0.147- 107 1.09
355 0.906 0.899 0.865- 111 1.09
356 0.839 0.898 0.985- 110 1.09
357 0.658 0.783 0.882- 112 1.09
358 0.726 0.782 0.763- 113 1.09
359 0.324 0.267 0.142- 87 1.09
360 0.330 0.195 0.076- 87 1.09
361 0.284 0.068 0.107- 86 1.09
362 0.387 0.193 0.155- 87 1.09
363 0.245 0.050 0.195- 86 1.09
364 0.341 0.067 0.187- 86 1.09
365 0.848 0.843 0.754- 114 1.09
366 0.610 0.423 0.706- 483 1.07
367 0.425 0.680 0.365- 119 1.08
368 0.249 0.510 0.492- 120 1.09
369 0.302 0.731 0.415- 122 1.09
370 0.191 0.847 0.319- 127 1.09
371 0.235 0.724 0.362- 126 1.09
372 0.125 0.760 0.570- 128 1.09
373 0.079 0.882 0.527- 129 1.09
374 0.949 0.146 0.464- 134 1.09
375 0.994 0.054 0.373- 133 1.09
376 0.132 0.953 0.539- 135 1.09
377 0.084 0.044 0.632- 136 1.09
378 0.019 0.325 0.406- 140 1.09
379 0.055 0.213 0.482- 139 1.08
380 0.891 0.275 0.647- 141 1.09
381 0.698 0.601 0.330- 150 1.09
382 0.811 0.529 0.363- 149 1.09
383 0.732 0.505 0.585- 151 1.09
384 0.620 0.578 0.553- 152 1.09
385 0.647 0.789 0.236- 156 1.09
386 0.662 0.670 0.304- 155 1.09
387 0.492 0.734 0.453- 157 1.06
388 0.485 0.858 0.396- 158 1.08
389 0.589 0.154 0.274- 163 1.07
390 0.615 0.030 0.224- 162 1.09
391 0.496 0.932 0.403- 164 1.08
392 0.469 0.057 0.454- 165 1.09
393 0.586 0.304 0.174- 169 1.09
394 0.603 0.226 0.285- 168 1.08
395 0.382 0.279 0.355- 170 1.08
396 0.366 0.357 0.244- 171 1.09
397 0.202 0.996 0.376- 145 1.09
398 0.131 0.038 0.322- 145 1.09
399 0.004 0.981 0.318- 144 1.09
400 0.170 0.952 0.295- 145 1.09
401 0.985 0.900 0.370- 144 1.09
402 0.043 0.895 0.291- 144 1.08
403 0.467 0.369 0.153- 172 1.09
404 0.482 0.400 0.364- 485 1.07
405 0.207 0.363 0.610- 177 1.09
406 0.957 0.357 0.729- 178 1.09
407 0.110 0.458 0.576- 180 1.09
408 0.078 0.417 0.414- 185 1.09
409 0.030 0.383 0.536- 184 1.09
410 0.941 0.601 0.563- 186 1.09
411 0.988 0.634 0.438- 187 1.09
412 0.123 0.762 0.218- 192 1.09
413 0.110 0.627 0.230- 191 1.09
414 0.063 0.652 0.461- 193 1.09
415 0.069 0.788 0.447- 194 1.08
416 0.248 0.813 0.110- 198 1.09
417 0.224 0.802 0.247- 197 1.09
418 0.036 0.949 0.224- 199 1.09
419 0.111 0.018 0.747- 208 1.08
420 0.143 0.935 0.855- 207 1.09
421 0.012 0.070 0.997- 209 1.09
422 0.986 0.154 0.901- 210 1.09
423 0.212 0.069 0.580- 214 1.09
424 0.149 0.063 0.703- 213 1.08
425 0.022 0.257 0.648- 215 1.09
426 0.091 0.270 0.530- 216 1.09
427 0.288 0.382 0.312- 221 1.09
428 0.273 0.252 0.335- 220 1.11
429 0.181 0.305 0.555- 222 1.09
430 0.207 0.437 0.526- 223 1.08
431 0.448 0.414 0.245- 227 1.09
432 0.366 0.402 0.353- 226 1.09
433 0.243 0.592 0.283- 228 1.09
434 0.319 0.599 0.169- 229 1.09
435 0.189 0.540 0.398- 203 1.09
436 0.185 0.532 0.300- 203 1.09
437 0.063 0.535 0.235- 202 1.09
438 0.155 0.458 0.356- 203 1.09
439 0.980 0.542 0.287- 202 1.09
440 0.033 0.460 0.290- 202 1.09
441 0.425 0.513 0.153- 230 1.09
442 0.135 0.140 0.779- 487 1.08
443 0.801 0.305 0.870- 235 1.09
444 0.709 0.566 0.844- 236 1.09
445 0.885 0.411 0.903- 238 1.09
446 0.018 0.424 0.762- 243 1.09
447 0.893 0.469 0.790- 242 1.09
448 0.979 0.604 0.965- 244 1.09
449 0.105 0.561 0.935- 245 1.09
450 0.345 0.602 0.923- 250 1.09
451 0.246 0.579 0.831- 249 1.08
452 0.154 0.411 0.972- 251 1.09
453 0.248 0.439 0.066- 252 1.09
454 0.569 0.391 0.938- 256 1.09
455 0.438 0.399 0.986- 255 1.09
456 0.478 0.627 0.044- 257 1.06
457 0.907 0.643 0.792- 266 1.09
458 0.796 0.567 0.827- 265 1.09
459 0.738 0.728 0.993- 267 1.09
460 0.852 0.799 0.964- 268 1.09
461 0.102 0.592 0.749- 272 1.08
462 0.983 0.637 0.803- 271 1.08
463 0.092 0.833 0.880- 273 1.09
464 0.211 0.789 0.826- 274 1.09
465 0.488 0.642 0.728- 279 1.09
466 0.363 0.626 0.679- 278 1.09
467 0.269 0.727 0.872- 280 1.09
468 0.397 0.740 0.925- 281 1.09
469 0.576 0.513 0.682- 285 1.09
470 0.496 0.578 0.771- 284 1.08
471 0.679 0.714 0.837- 286 1.09
472 0.760 0.647 0.749- 287 1.09
473 0.129 0.356 0.890- 261 1.09
474 0.198 0.353 0.820- 261 1.09
475 0.222 0.464 0.741- 260 1.09
476 0.103 0.354 0.795- 261 1.09
477 0.164 0.544 0.751- 260 1.09
478 0.127 0.462 0.714- 260 1.09
479 0.708 0.547 0.670- 288 1.09
480 0.531 0.348 0.787- 489 1.06
481 0.327 0.455 0.576- 328 1.06 7 1.50 8 1.50
482 0.384 0.528 0.954- 30 1.51 31 1.52 32 1.54 250 1.58 253 1.62 254 1.67
483 0.573 0.406 0.663- 366 1.07 66 1.50 65 1.51
484 0.881 0.088 0.750- 89 1.50 88 1.52 90 1.52
485 0.449 0.446 0.380- 404 1.07 123 1.50 124 1.51
486 0.833 0.447 0.491- 147 1.51 146 1.51 148 1.53
487 0.125 0.194 0.755- 442 1.08 181 1.47 182 1.53 212 1.69
488 0.099 0.960 1.000- 206 1.47 204 1.49 205 1.50
489 0.583 0.369 0.803- 480 1.06 239 1.50 240 1.50
490 0.688 0.599 0.936- 262 1.52 263 1.54 264 1.57
491 0.183 0.477 0.594- 7 1.48
492 0.471 0.485 0.560- 8 1.50
493 0.396 0.788 0.545- 9 1.48 5 1.49 535 1.61
494 0.371 0.279 0.716- 22 1.50 21 1.51
495 0.335 0.436 0.059- 31 1.50 526 1.70
496 0.430 0.575 0.821- 30 1.49
497 0.512 0.720 0.161- 37 1.49 38 1.50
498 0.340 0.168 0.450- 50 1.52 51 1.53 549 1.53 67 1.58 68 1.64 550 1.65 231 1.75
499 0.650 0.446 0.543- 65 1.50
500 0.463 0.349 0.745- 66 1.50
501 0.302 0.272 0.487- 51 1.54 54 1.57 67 1.59 63 1.62 219 1.66
502 0.982 0.240 0.046- 80 1.52 79 1.54
503 0.018 0.085 0.695- 89 1.50 521 1.65 212 1.72
504 0.769 0.115 0.843- 88 1.50
505 0.711 0.935 0.521- 96 1.52 95 1.53
506 0.699 0.845 0.011- 109 1.51 108 1.51
507 0.527 0.557 0.320- 123 1.50
508 0.341 0.377 0.454- 124 1.50 63 1.65 64 1.71
509 0.197 0.653 0.492- 121 1.51 125 1.53 3 1.60
510 0.989 0.162 0.608- 138 1.53 137 1.53 215 1.74
511 0.915 0.452 0.367- 147 1.50
512 0.794 0.412 0.630- 146 1.50
513 0.572 0.617 0.416- 154 1.52 153 1.52
514 0.502 0.191 0.391- 166 1.52 167 1.53
515 0.253 0.215 0.688- 56 1.48 181 1.50 53 1.75 20 1.76
516 0.987 0.223 0.806- 85 1.44 182 1.48 82 1.57
517 0.972 0.472 0.635- 183 1.45 179 1.48
518 0.108 0.862 0.323- 195 1.46 196 1.48 127 1.64 130 1.77
519 0.212 0.875 0.957- 205 1.50
520 0.996 0.021 0.085- 204 1.50
521 0.031 0.153 0.754- 89 1.52 212 1.56 211 1.57 182 1.63 85 1.64 503 1.65
522 0.257 0.495 0.397- 224 1.48 225 1.50 120 1.62
523 0.655 0.241 0.822- 239 1.50
524 0.557 0.514 0.800- 240 1.49 284 1.59
525 0.852 0.559 0.899- 241 1.47 237 1.49 265 1.55
526 0.371 0.522 0.054- 33 1.47 253 1.54 254 1.54 495 1.70 32 1.71
527 0.724 0.455 0.912- 236 1.48 263 1.50 233 1.54 237 1.72
528 0.612 0.714 0.992- 262 1.50
529 0.953 0.778 0.857- 270 1.55 269 1.55
530 0.529 0.695 0.859- 282 1.51 283 1.53
531 0.270 0.818 0.416- 57 1.49 126 1.73
532 0.313 0.838 0.541- 57 1.49 9 1.74
533 0.354 0.731 0.473- 5 1.48 57 1.48 122 1.58
534 0.448 0.887 0.561- 58 1.48 12 1.58
535 0.477 0.766 0.517- 58 1.48 493 1.61
536 0.534 0.876 0.462- 58 1.49
537 0.938 0.898 0.257- 115 1.49
538 0.987 0.780 0.215- 115 1.49
539 0.985 0.808 0.345- 115 1.49
540 0.915 0.665 0.230- 116 1.49
541 0.921 0.686 0.362- 116 1.49
542 0.802 0.665 0.302- 116 1.49
543 0.680 0.907 0.239- 173 1.48
544 0.599 0.970 0.154- 173 1.49
545 0.603 0.836 0.155- 173 1.50
546 0.463 0.968 0.172- 174 1.49
547 0.464 0.834 0.169- 174 1.50 41 1.52
548 0.407 0.899 0.272- 174 1.49 42 1.56
549 0.314 0.122 0.516- 51 1.34 231 1.50 498 1.53 50 1.59 47 1.60 52 1.71
550 0.294 0.128 0.382- 231 1.49 498 1.65 50 1.71
551 0.225 0.043 0.461- 231 1.49
552 0.167 0.146 0.334- 71 1.45 232 1.46
553 0.105 0.080 0.429- 232 1.48 132 1.67 133 1.71
554 0.072 0.207 0.405- 232 1.49
555 0.237 0.538 0.767- 289 1.49 260 1.62
556 0.294 0.577 0.654- 289 1.48 2 1.53
557 0.161 0.578 0.662- 289 1.49
558 0.311 0.705 0.629- 6 1.44 290 1.48 5 1.62
559 0.177 0.709 0.616- 290 1.48
560 0.241 0.799 0.693- 290 1.49
LATTYP: Found a simple cubic cell.
ALAT = 18.1305228000
Lattice vectors:
A1 = ( 18.1305228000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 18.1305228000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.1305228000)
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 : 5959.7903
direct lattice vectors reciprocal lattice vectors
18.130522800 0.000000000 0.000000000 0.055155608 0.000000000 0.000000000
0.000000000 18.130522800 0.000000000 0.000000000 0.055155608 0.000000000
0.000000000 0.000000000 18.130522800 0.000000000 0.000000000 0.055155608
length of vectors
18.130522800 18.130522800 18.130522800 0.055155608 0.055155608 0.055155608
position of ions in fractional coordinates (direct lattice)
0.360188340 0.584999240 0.563916860
0.284890230 0.582592910 0.570813980
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0.248041920 0.813113530 0.109687730
0.224210080 0.801705380 0.246609740
0.036105650 0.949434560 0.224283590
0.111288350 0.017650100 0.747191080
0.143008770 0.935492670 0.854528790
0.011971500 0.069809050 0.997094220
0.985686260 0.153832590 0.900539320
0.212164700 0.069437200 0.580059790
0.149143160 0.062905660 0.702974330
0.022429680 0.256931000 0.647556440
0.090874330 0.269672570 0.529567800
0.287851790 0.382073280 0.311637000
0.273265600 0.251692370 0.335014370
0.180800660 0.304729040 0.554539460
0.206906370 0.437244350 0.526175580
0.447680860 0.414103940 0.244531000
0.365590620 0.401529790 0.352941560
0.242662720 0.592272600 0.282704110
0.319414060 0.599114230 0.169463650
0.188535400 0.540472100 0.397751490
0.185448180 0.531959220 0.300079520
0.062767340 0.534892180 0.234781960
0.155110460 0.457792960 0.356454850
0.980176840 0.542229080 0.287308010
0.032809140 0.459516130 0.290116650
0.425057990 0.512855890 0.152535060
0.135256490 0.140048070 0.778536620
0.801232510 0.305343320 0.869801420
0.709466800 0.566240750 0.844103980
0.885361940 0.411161110 0.902500360
0.018284340 0.424368030 0.762215010
0.892642390 0.468835380 0.789584190
0.978597660 0.603818020 0.964817040
0.105300470 0.560867350 0.934949130
0.345224070 0.602127780 0.923273030
0.245846170 0.578548560 0.830956700
0.154002530 0.411345140 0.972249190
0.248182060 0.438657240 0.066330970
0.569245420 0.390605090 0.937750260
0.437599400 0.398825890 0.986076910
0.478454470 0.626936220 0.044458920
0.907354490 0.643189120 0.792390620
0.795938710 0.567279970 0.826537920
0.738342690 0.728226770 0.992652500
0.851763780 0.798934980 0.963676960
0.101851200 0.592482540 0.748708010
0.982954360 0.636650080 0.802684570
0.092129740 0.833210850 0.879914200
0.211320870 0.789226910 0.825994660
0.487790890 0.641753600 0.727828220
0.363066270 0.625621770 0.678935840
0.269353490 0.726878550 0.872265120
0.397442480 0.740107140 0.925016900
0.575983800 0.512523490 0.681916050
0.495537800 0.577917180 0.770987280
0.678735520 0.714363700 0.837208360
0.760065800 0.646938510 0.748848860
0.128574650 0.356023940 0.889686000
0.197605300 0.353086490 0.819919210
0.221546940 0.464070380 0.740506590
0.102778610 0.353567840 0.794948880
0.164373500 0.543990170 0.750624460
0.126852970 0.461702880 0.714205900
0.708088640 0.546917920 0.670459040
0.530949720 0.348491810 0.787192390
0.327313360 0.454825410 0.575571130
0.384048220 0.528059080 0.953690730
0.572769070 0.405712360 0.662946200
0.881168070 0.088205060 0.749574510
0.448644050 0.446283460 0.379829040
0.833364240 0.447123240 0.491408360
0.124506820 0.193781320 0.755249330
0.099140970 0.959955820 0.999795970
0.583231020 0.368836690 0.803199630
0.688285930 0.599377290 0.936397260
0.183042660 0.477197650 0.593571270
0.471247450 0.484695450 0.560113660
0.395797780 0.787948850 0.545092040
0.371012910 0.279099260 0.716358680
0.334916910 0.435678920 0.058858440
0.430372050 0.574639900 0.821220030
0.511555420 0.720014690 0.161302610
0.339944430 0.167947610 0.449585100
0.649671150 0.446389990 0.542988090
0.462998940 0.349378030 0.744505550
0.301850190 0.272410110 0.486519220
0.982329880 0.239538380 0.046070200
0.018064150 0.085097880 0.694654160
0.768773870 0.115077940 0.843033250
0.710858490 0.935281090 0.521103160
0.698617420 0.845219140 0.010982150
0.526611710 0.557048690 0.320196660
0.340880240 0.376565750 0.454118980
0.197424810 0.653409750 0.492357450
0.989163230 0.161574190 0.608194250
0.914749680 0.451919350 0.367334110
0.793869360 0.412055440 0.629985480
0.572336920 0.617400750 0.416447590
0.502099430 0.191328760 0.391003020
0.252542870 0.214998730 0.688341340
0.986646060 0.223299860 0.805727550
0.972485540 0.472188680 0.634949500
0.108053540 0.862423740 0.323059250
0.211837160 0.874544170 0.956657560
0.995698520 0.020743780 0.085152910
0.030563680 0.152864200 0.753733410
0.257183490 0.495041330 0.396742570
0.655315600 0.241231220 0.821697210
0.556527420 0.513641410 0.799647120
0.851918340 0.558676210 0.899228180
0.370891430 0.521902430 0.053745210
0.723980470 0.455296240 0.912152650
0.611502600 0.713713340 0.991817510
0.953172700 0.778214740 0.857444870
0.529210220 0.695035300 0.859424740
0.270370080 0.818017150 0.415677280
0.313481230 0.838434380 0.540973520
0.354201630 0.730500700 0.473387460
0.448060210 0.886928800 0.560892460
0.476956230 0.766104380 0.516665790
0.534362680 0.875785440 0.462027400
0.937755040 0.897633610 0.256685270
0.987227580 0.780135950 0.214736630
0.985430470 0.808192010 0.345389560
0.915486270 0.665194540 0.229878850
0.920641890 0.686385060 0.362250140
0.802487450 0.664810950 0.301908660
0.680470620 0.906693010 0.239422990
0.599100970 0.970053610 0.154203250
0.603372780 0.835986430 0.155498300
0.462684950 0.968079170 0.171837100
0.463636800 0.834103340 0.168704060
0.407365220 0.899418230 0.272491750
0.314275510 0.122327880 0.515904930
0.294067040 0.127843230 0.382193540
0.224913320 0.043043150 0.460606140
0.166728610 0.145695510 0.333838760
0.104952770 0.080211450 0.429346900
0.071777250 0.206880590 0.405256720
0.236640870 0.537788090 0.767165020
0.293669060 0.576507200 0.654493000
0.160650610 0.578035080 0.662018730
0.310536130 0.704699170 0.629246460
0.176530570 0.709005380 0.616260600
0.240798460 0.798587910 0.693012710
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
407 407
408 408
409 409
410 410
411 411
412 412
413 413
414 414
415 415
416 416
417 417
418 418
419 419
420 420
421 421
422 422
423 423
424 424
425 425
426 426
427 427
428 428
429 429
430 430
431 431
432 432
433 433
434 434
435 435
436 436
437 437
438 438
439 439
440 440
441 441
442 442
443 443
444 444
445 445
446 446
447 447
448 448
449 449
450 450
451 451
452 452
453 453
454 454
455 455
456 456
457 457
458 458
459 459
460 460
461 461
462 462
463 463
464 464
465 465
466 466
467 467
468 468
469 469
470 470
471 471
472 472
473 473
474 474
475 475
476 476
477 477
478 478
479 479
480 480
481 481
482 482
483 483
484 484
485 485
486 486
487 487
488 488
489 489
490 490
491 491
492 492
493 493
494 494
495 495
496 496
497 497
498 498
499 499
500 500
501 501
502 502
503 503
504 504
505 505
506 506
507 507
508 508
509 509
510 510
511 511
512 512
513 513
514 514
515 515
516 516
517 517
518 518
519 519
520 520
521 521
522 522
523 523
524 524
525 525
526 526
527 527
528 528
529 529
530 530
531 531
532 532
533 533
534 534
535 535
536 536
537 537
538 538
539 539
540 540
541 541
542 542
543 543
544 544
545 545
546 546
547 547
548 548
549 549
550 550
551 551
552 552
553 553
554 554
555 555
556 556
557 557
558 558
559 559
560 560
----------------------------------------------------------------------------------------
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)
0.055155608 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.055155608 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.055155608 0.000000000 0.000000000 1.000000000
Length of vectors
0.055155608 0.055155608 0.055155608
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= 1206
number of dos NEDOS = 301 number of ions NIONS = 560
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 5994 max aug-charges IRDMAX= 3961
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 = 290 190 10 40 30
NGX,Y,Z is equivalent to a cutoff of 11.00, 11.00, 11.00 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.01, 22.01, 22.01 a.u.
SYSTEM = No title
POSCAR = No title
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. 29.57 29.57 29.57*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 = 2000 number of steps for IOM
NBLOCK = 1; KBLOCK = 2000 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.751E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 1.00 14.00 16.00 19.00
Ionic Valenz
ZVAL = 4.00 1.00 5.00 6.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.75 0.73 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 1850.0000 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 = 0.0010 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. = 10.64 71.82
Fermi-wavevector in a.u.,A,eV,Ry = 1.108464 2.094694 16.717387 1.228693
Thomas-Fermi vector in A = 2.244992
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 281
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 : 5959.79
direct lattice vectors reciprocal lattice vectors
18.130522800 0.000000000 0.000000000 0.055155608 0.000000000 0.000000000
0.000000000 18.130522800 0.000000000 0.000000000 0.055155608 0.000000000
0.000000000 0.000000000 18.130522800 0.000000000 0.000000000 0.055155608
length of vectors
18.130522800 18.130522800 18.130522800 0.055155608 0.055155608 0.055155608
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)
0.36018834 0.58499924 0.56391686
0.28489023 0.58259291 0.57081398
0.24162258 0.64455364 0.56794130
0.39808474 0.64991917 0.55699828
0.35692234 0.71595698 0.55347323
0.27717874 0.71344106 0.55750669
0.25983237 0.50255722 0.58103261
0.39167059 0.50614059 0.56619514
0.37950919 0.83440610 0.61039218
0.36667672 0.80128437 0.67862370
0.34729251 0.84459451 0.73877186
0.37602475 0.91098277 0.60327790
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position of ions in cartesian coordinates (Angst):
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5.16520881 10.56271404 10.34915588
4.38074370 11.68609447 10.29707269
7.21748445 11.78337433 10.09867002
6.47118862 12.98067435 10.03475902
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7.10119256 9.17659351 10.26541390
6.88070002 15.12821882 11.06672934
6.64804063 14.52770454 12.30380247
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6.81752530 16.51659388 10.93774372
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5.76371604 17.56897464 14.40366167
6.00872268 0.92240249 14.02423878
6.60969766 1.78098084 14.94415177
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6.94346662 7.26562172 14.25912242
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7.25087036 10.80154542 0.04500993
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8.35992278 12.47806253 1.90236106
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1.39070592 2.65134130 1.69506645
3.19328583 4.69737587 2.39811446
1.93954422 5.01762799 1.81710463
1.03793871 3.99387025 1.46309892
17.74639413 3.83427596 17.53901975
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13.88165201 0.58171728 12.67350196
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15.04218750 15.96951678 8.48014954
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1.72817315 4.24027856 17.14885308
15.57060829 3.40871361 17.53549391
15.59754644 17.70263684 9.32172798
16.93365809 0.66824883 11.14965708
13.39242994 0.88257318 13.59869619
12.10277884 17.82712047 11.85953594
16.79772994 15.19746708 7.45776211
15.59876119 16.32162803 9.34371867
11.83821590 15.60746692 7.36012707
13.02332695 14.45247012 5.50172038
14.81411150 13.60744725 0.45048964
16.12473273 13.12162829 2.52911601
13.64686844 15.88125377 4.72335945
12.34888818 16.36163375 2.65653207
16.43132259 16.29736504 15.68328532
15.21232051 16.27555402 17.86538149
11.93328746 14.18729600 15.99942308
13.15772743 14.18313921 13.83640148
5.87910068 4.83725104 2.58070605
5.98163495 3.53140775 1.37576927
5.14789525 1.23860951 1.93981908
7.02515116 3.49668417 2.81742523
4.43480982 0.91419735 3.53812130
6.18343166 1.20962334 3.38646383
15.38129862 15.28495139 13.66163340
11.05344728 7.67007960 12.79450325
7.70055519 12.32756179 6.60884027
4.52257896 9.25082132 8.92674638
5.47198795 13.25014124 7.51827418
3.47168055 15.36258339 5.78014284
4.25280222 13.11893790 6.56538322
2.26440204 13.77659959 10.34231143
1.43614645 15.98967647 9.54599221
17.20811759 2.64193935 8.41757748
18.02128060 0.98645165 6.76268301
2.38486449 17.27341122 9.77096771
1.51687369 0.78958264 11.46206321
0.34746476 5.88802960 7.35401201
0.99193867 3.86358975 8.73642829
16.15448292 4.99318913 11.72354669
12.64717245 10.88851699 5.98499545
14.71263696 9.59317817 6.58408558
13.26794034 9.15719892 10.61114393
11.23912958 10.47256926 10.03287797
11.73350053 14.30474607 4.28317737
12.00411780 12.14172157 5.51337921
8.92592035 13.30729807 8.21436696
8.79146422 15.54944254 7.17659179
10.68550971 2.78655529 4.96285785
11.15549166 0.54296800 4.05909517
8.99971775 16.90420397 7.31170896
8.51186327 1.03160789 8.23712765
10.62593535 5.51934452 3.15553355
10.93618558 4.10027466 5.16795649
6.93032997 5.06747079 6.43488189
6.62685294 6.47830794 4.42963229
3.66147358 18.06384526 6.81265091
2.38386296 0.69064002 5.83225250
0.07333960 17.78362643 5.75760297
3.07636481 17.25359855 5.34406152
17.86323012 16.31820281 6.70375065
0.78284552 16.22900699 5.27720286
8.46589514 6.68733310 2.77211016
8.73739283 7.25734604 6.59059407
3.74823575 6.57472007 11.05596488
17.35858642 6.47157353 13.22045070
1.99279991 8.30752775 10.44334449
1.41613616 7.55637765 7.50453034
0.53794331 6.94166082 9.71089639
17.06280126 10.88912092 10.21532833
17.90897107 11.49995782 7.94845999
2.22268479 13.80934875 3.95122672
1.99752056 11.37216138 4.17147268
1.13735435 11.82743567 8.35669355
1.25100027 14.28905773 8.10336065
4.49712969 14.74217339 1.98869589
4.06504597 14.53533767 4.47116351
0.65461431 17.21374494 4.06637874
2.01771597 0.32000554 13.54696491
2.59282377 16.96097118 15.49305371
0.21704955 1.26567457 18.07783949
17.87100721 2.78906528 16.32724867
3.84665693 1.25893274 10.51678725
2.70404346 1.14051250 12.74529212
0.40666182 4.65829335 11.74053680
1.64759911 4.88930468 9.60134107
5.21890344 6.92718831 5.65014173
4.95444819 4.56331425 6.07398567
3.27801049 5.52489681 10.05409032
3.75132066 7.92746866 9.53983835
8.11668804 7.50792093 4.43347487
6.62834907 7.27994501 6.39901500
4.39960198 10.73821188 5.12557331
5.79114390 10.86225421 3.07246457
3.41824537 9.79904173 7.21144246
3.36227246 9.64469877 5.44059858
1.13800469 9.69787487 4.25671968
2.81223373 8.30002570 6.46271279
17.77111855 9.83089670 5.20904443
0.59484686 8.33126767 5.25996654
7.70652358 9.29834541 2.76554038
2.45227088 2.53914473 14.11527594
14.52676429 5.53603403 15.76995448
12.86300399 10.26624083 15.30404645
16.05207484 7.45456588 16.36280335
0.33150464 7.69401424 13.81935662
16.18407320 8.50023055 14.31557416
17.74248719 10.94753638 17.49263734
1.90915257 10.16881828 16.95111652
6.25909287 10.91689144 16.73942272
4.45731959 10.48938786 15.06567940
2.79214638 7.45790244 17.62738611
4.49967050 7.95308509 1.20261516
10.32071707 7.08187449 17.00190247
7.93390590 7.23092189 17.87808990
8.67462968 11.36668143 0.80606346
16.45081127 11.66135500 14.36645620
14.43078493 10.28508243 14.98556460
13.38653898 13.20313206 17.99730878
15.44292263 14.48510887 17.47196710
1.84661550 10.74201820 13.57446765
17.82147644 11.54279879 14.55309090
1.67036035 15.10654831 15.95330447
3.83135785 14.30909649 14.97571502
8.84390385 11.63532828 13.19590614
6.58258129 11.34284977 12.30946173
4.88351959 13.17868812 15.81462265
7.20583995 13.41852938 16.77104000
10.44288742 9.29231882 12.36349449
8.98435938 10.47794061 13.97840246
12.30582982 12.95178735 15.17902526
13.78039032 11.72933341 13.57702133
2.33112562 6.45490016 16.13047231
3.58268740 6.40164266 14.86556393
4.01676185 8.41383861 13.42577161
1.86342993 6.41036978 14.41283879
2.98017749 9.86282618 13.60921389
2.29991066 8.37091459 12.94892635
12.83801723 9.91590782 12.15577291
9.62639600 6.31833871 14.27220957
5.93436234 8.24622247 10.43540550
6.96299501 9.57398719 17.29091152
10.38460268 7.35577719 12.01956119
15.97603778 1.59920385 13.59017774
8.13415118 8.09135245 6.88649907
15.10932935 8.10657810 8.90949048
2.25737374 3.51335664 13.69306520
1.79747762 17.40450088 18.12682363
10.57428331 6.68720202 14.56242920
12.47898375 10.86702362 16.97737187
3.31865912 8.65184287 10.76175744
8.54396264 8.78778191 10.15515348
7.17602067 14.28592459 9.88280366
6.72665802 5.06021550 12.98795738
6.07221867 7.89908659 1.06713429
7.80287027 10.41852181 14.88914848
9.27476721 13.05424275 2.92450065
6.16337024 3.04497797 8.15121291
11.77887760 8.09328389 9.84465795
8.39441284 6.33440634 13.49827485
5.47270175 4.93893771 8.82084781
17.81015429 4.34295606 0.83527681
0.32751248 1.54286905 12.59444309
13.93827218 2.08642321 15.28463356
12.88823606 16.95713513 9.44787272
12.66629906 15.32426489 0.19911212
9.54774561 10.09958397 5.80533284
6.18033696 6.82733392 8.23341452
3.57941502 11.84666037 8.92669797
17.93404649 2.92942454 11.02687972
16.58488993 8.19353408 6.65995946
14.39326653 7.47078055 11.42196611
10.37676758 11.19379837 7.55041253
9.10332516 3.46889045 7.08908917
4.57873426 3.89803938 12.47998836
17.88840889 4.04854320 14.60826172
17.63167126 8.56102763 11.51196639
1.95906717 15.63619328 5.85723310
3.84071846 15.85594301 17.34470170
18.05253472 0.37609558 1.54386678
0.55413550 2.77150786 13.66558078
4.66287113 8.97535812 7.19315021
11.88121443 4.37364813 14.89780000
10.09013308 9.31258730 14.49802034
15.44572489 10.12909176 16.30347702
6.72445553 9.46236391 0.97442876
13.12614442 8.25475886 16.53780442
11.08686183 12.93999598 17.98216998
17.28151937 14.10944009 15.54592377
9.59485796 12.60135335 15.58181984
4.90195090 14.83107859 7.53644640
5.68357859 15.20125364 9.80813274
6.42186073 13.24435960 8.58276214
8.12356585 16.08048283 10.16927353
8.64746580 13.88987293 9.36742089
9.68827475 15.87844789 8.37679831
17.00198913 16.27456663 4.65383814
17.89895215 14.14427263 3.89328737
17.86636960 14.65294366 6.26209329
16.59824469 12.06032477 4.16782373
16.69171878 12.44451998 6.56778442
14.54951701 12.05337009 5.47376184
12.33728809 16.43881829 4.34086398
10.86201380 17.58757909 2.79578554
10.93946394 15.15687103 2.81926547
8.38872004 17.55178146 3.11549646
8.40597757 15.12272962 3.05869281
7.38574441 16.30692273 4.94041789
5.69797930 2.21786842 9.35362610
5.33158917 2.31786460 6.92936869
4.07779608 0.78039481 8.35103012
3.02287687 2.64153577 6.05267125
1.90284859 1.45427552 7.78428376
1.30135907 3.75085325 7.34751620
4.29042269 9.75037923 13.90910289
5.32437359 10.45237693 11.86630026
2.91267955 10.48007820 12.00274568
5.63018239 12.77656437 11.40856729
3.20059152 12.85463821 11.17312686
4.36580197 14.47881631 12.56468274
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 108383
maximum and minimum number of plane-waves per node : 108383 108383
maximum number of plane-waves: 108383
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 4041851. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 186527. kBytes
fftplans : 474156. kBytes
grid : 1182643. kBytes
one-center: 1720. kBytes
wavefun : 2166805. 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 1850.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 5778
Maximum index for augmentation-charges 3704 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.098
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2420
total energy-change (2. order) : 0.1127409E+05 (-0.7877531E+05)
number of electron 1850.0000000 magnetization
augmentation part 1850.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -157015.59800994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6818.84809343
PAW double counting = 63964.39937146 -64368.11788482
entropy T*S EENTRO = 0.04885747
eigenvalues EBANDS = -5729.29135292
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11274.08887620 eV
energy without entropy = 11274.04001873 energy(sigma->0) = 11274.07259038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.1346562E+05 (-0.1292757E+05)
number of electron 1850.0000000 magnetization
augmentation part 1850.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -157015.59800994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6818.84809343
PAW double counting = 63964.39937146 -64368.11788482
entropy T*S EENTRO = -0.07021882
eigenvalues EBANDS = -19194.79266466
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2191.53151183 eV
energy without entropy = -2191.46129300 energy(sigma->0) = -2191.50810555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.1326974E+04 (-0.1305660E+04)
number of electron 1850.0000000 magnetization
augmentation part 1850.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -157015.59800994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6818.84809343
PAW double counting = 63964.39937146 -64368.11788482
entropy T*S EENTRO = -0.14710999
eigenvalues EBANDS = -20521.68942563
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3518.50516396 eV
energy without entropy = -3518.35805397 energy(sigma->0) = -3518.45612730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.4292860E+02 (-0.4260635E+02)
number of electron 1850.0000000 magnetization
augmentation part 1850.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -157015.59800994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6818.84809343
PAW double counting = 63964.39937146 -64368.11788482
entropy T*S EENTRO = -0.13218737
eigenvalues EBANDS = -20564.63294380
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3561.43375952 eV
energy without entropy = -3561.30157214 energy(sigma->0) = -3561.38969706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.1330257E+01 (-0.1327135E+01)
number of electron 1849.9999974 magnetization
augmentation part 99.8004568 magnetization
Broyden mixing:
rms(total) = 0.10017E+02 rms(broyden)= 0.10004E+02
rms(prec ) = 0.11094E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -157015.59800994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6818.84809343
PAW double counting = 63964.39937146 -64368.11788482
entropy T*S EENTRO = -0.13112381
eigenvalues EBANDS = -20565.96426443
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3562.76401658 eV
energy without entropy = -3562.63289277 energy(sigma->0) = -3562.72030865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) : 0.2484977E+03 (-0.4614429E+02)
number of electron 1849.9999978 magnetization
augmentation part 93.7975323 magnetization
Broyden mixing:
rms(total) = 0.57958E+01 rms(broyden)= 0.57909E+01
rms(prec ) = 0.63865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
1.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -158678.86860485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6936.62908958
PAW double counting = 95411.67530155 -95844.23693244
entropy T*S EENTRO = -0.08956897
eigenvalues EBANDS = -18743.17544732
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3314.26636092 eV
energy without entropy = -3314.17679196 energy(sigma->0) = -3314.23650460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.2526590E+02 (-0.2473867E+02)
number of electron 1849.9999976 magnetization
augmentation part 95.4046723 magnetization
Broyden mixing:
rms(total) = 0.38030E+01 rms(broyden)= 0.37984E+01
rms(prec ) = 0.47860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.7675 0.6107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -159922.08706660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6994.01032851
PAW double counting = 121300.74069964 -121736.43550104
entropy T*S EENTRO = 0.03392669
eigenvalues EBANDS = -17529.06265252
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3289.00046381 eV
energy without entropy = -3289.03439049 energy(sigma->0) = -3289.01177270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1796590E+02 (-0.1320189E+02)
number of electron 1849.9999978 magnetization
augmentation part 94.3205379 magnetization
Broyden mixing:
rms(total) = 0.24226E+01 rms(broyden)= 0.24180E+01
rms(prec ) = 0.33240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0663
1.9863 0.7396 0.4729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -160424.80916596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7035.52185409
PAW double counting = 140945.80701717 -141385.66775564
entropy T*S EENTRO = -0.03561367
eigenvalues EBANDS = -17045.65069957
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3271.03456205 eV
energy without entropy = -3270.99894838 energy(sigma->0) = -3271.02269082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.5629071E+01 (-0.5611663E+01)
number of electron 1849.9999976 magnetization
augmentation part 93.7743225 magnetization
Broyden mixing:
rms(total) = 0.17511E+01 rms(broyden)= 0.17459E+01
rms(prec ) = 0.22770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
2.1378 0.9462 0.5531 0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -160740.16944390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7053.74872362
PAW double counting = 151405.64520854 -151846.82326821
entropy T*S EENTRO = 0.13174658
eigenvalues EBANDS = -16741.73825897
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3265.40549082 eV
energy without entropy = -3265.53723740 energy(sigma->0) = -3265.44940634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) : 0.3616905E+01 (-0.2392652E+01)
number of electron 1849.9999978 magnetization
augmentation part 93.6913785 magnetization
Broyden mixing:
rms(total) = 0.11374E+01 rms(broyden)= 0.11336E+01
rms(prec ) = 0.13859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
2.1974 1.1446 0.7000 0.3844 0.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -160906.72072440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7061.32515749
PAW double counting = 157703.47545696 -158144.63958682
entropy T*S EENTRO = 0.05039296
eigenvalues EBANDS = -16579.07908402
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3261.78858630 eV
energy without entropy = -3261.83897926 energy(sigma->0) = -3261.80538396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.5273325E+00 (-0.1776390E+01)
number of electron 1849.9999978 magnetization
augmentation part 93.4430162 magnetization
Broyden mixing:
rms(total) = 0.80502E+00 rms(broyden)= 0.80199E+00
rms(prec ) = 0.10349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
2.2485 1.4732 0.6552 0.6552 0.3687 0.3132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -160933.47744047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7063.45364504
PAW double counting = 161229.89431575 -161670.06577568
entropy T*S EENTRO = -0.04935714
eigenvalues EBANDS = -16554.81644288
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3261.26125385 eV
energy without entropy = -3261.21189671 energy(sigma->0) = -3261.24480147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.4738585E+00 (-0.6576747E+00)
number of electron 1849.9999977 magnetization
augmentation part 93.4098915 magnetization
Broyden mixing:
rms(total) = 0.55012E+00 rms(broyden)= 0.54751E+00
rms(prec ) = 0.72218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9206
2.2471 1.6541 0.7363 0.7363 0.3988 0.3644 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -160975.55563479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7063.92844538
PAW double counting = 163665.06417008 -164104.06826393
entropy T*S EENTRO = -0.06411399
eigenvalues EBANDS = -16513.89179960
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.78739533 eV
energy without entropy = -3260.72328133 energy(sigma->0) = -3260.76602400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) : 0.2685425E+00 (-0.2921144E+00)
number of electron 1849.9999978 magnetization
augmentation part 93.4906144 magnetization
Broyden mixing:
rms(total) = 0.32206E+00 rms(broyden)= 0.31963E+00
rms(prec ) = 0.43469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9198
2.2426 1.7803 0.8755 0.8755 0.5824 0.4071 0.3161 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -160971.20982541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7063.77605898
PAW double counting = 164635.10429325 -165073.25515480
entropy T*S EENTRO = -0.07629572
eigenvalues EBANDS = -16518.65773069
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.51885286 eV
energy without entropy = -3260.44255714 energy(sigma->0) = -3260.49342095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.1734617E-01 (-0.1028614E+00)
number of electron 1849.9999977 magnetization
augmentation part 93.5279760 magnetization
Broyden mixing:
rms(total) = 0.33036E+00 rms(broyden)= 0.32869E+00
rms(prec ) = 0.45483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8692
2.2205 1.8313 0.9087 0.9087 0.6634 0.3944 0.3296 0.3296 0.2361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161009.26422608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7063.78675072
PAW double counting = 165102.85235953 -165540.50367356
entropy T*S EENTRO = -0.19198578
eigenvalues EBANDS = -16481.01522538
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.53619902 eV
energy without entropy = -3260.34421324 energy(sigma->0) = -3260.47220376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) : 0.1024264E+00 (-0.1188702E+00)
number of electron 1849.9999978 magnetization
augmentation part 93.5089370 magnetization
Broyden mixing:
rms(total) = 0.13662E+00 rms(broyden)= 0.13470E+00
rms(prec ) = 0.18252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8658
2.0590 2.0590 1.1875 0.7784 0.7784 0.5679 0.3734 0.3361 0.2923 0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161015.10304861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7063.93233489
PAW double counting = 165269.60763298 -165706.98427547
entropy T*S EENTRO = -0.13395676
eigenvalues EBANDS = -16475.55226123
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.43377267 eV
energy without entropy = -3260.29981591 energy(sigma->0) = -3260.38912042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.1676998E-01 (-0.2525568E-01)
number of electron 1849.9999977 magnetization
augmentation part 93.5398151 magnetization
Broyden mixing:
rms(total) = 0.10463E+00 rms(broyden)= 0.10414E+00
rms(prec ) = 0.14612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8477
2.0949 2.0949 1.2540 0.7857 0.7857 0.7156 0.4105 0.3385 0.3385 0.2841
0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161033.68855727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7064.11542828
PAW double counting = 165312.01850829 -165749.19387115
entropy T*S EENTRO = -0.16045541
eigenvalues EBANDS = -16457.34139693
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.45054265 eV
energy without entropy = -3260.29008724 energy(sigma->0) = -3260.39705751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.5741555E-02 (-0.2094385E-01)
number of electron 1849.9999978 magnetization
augmentation part 93.5277284 magnetization
Broyden mixing:
rms(total) = 0.99622E-01 rms(broyden)= 0.99024E-01
rms(prec ) = 0.14323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8312
2.1553 2.1553 1.2594 0.8643 0.8643 0.7077 0.5099 0.3974 0.3091 0.3091
0.2382 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161048.75123896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7064.36682091
PAW double counting = 165299.46764277 -165736.60117512
entropy T*S EENTRO = -0.17075857
eigenvalues EBANDS = -16442.56737676
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.45628421 eV
energy without entropy = -3260.28552563 energy(sigma->0) = -3260.39936468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.1006890E-02 (-0.1171287E-01)
number of electron 1849.9999977 magnetization
augmentation part 93.5250155 magnetization
Broyden mixing:
rms(total) = 0.60511E-01 rms(broyden)= 0.60053E-01
rms(prec ) = 0.88921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8330
2.2600 2.2600 1.0756 1.0353 1.0353 0.6949 0.6949 0.4038 0.3407 0.3253
0.2918 0.2259 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161062.36791433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7064.57354601
PAW double counting = 165289.97746784 -165727.07376822
entropy T*S EENTRO = -0.15756812
eigenvalues EBANDS = -16429.20885581
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.45729110 eV
energy without entropy = -3260.29972298 energy(sigma->0) = -3260.40476839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.7515242E-02 (-0.4356677E-02)
number of electron 1849.9999977 magnetization
augmentation part 93.5151875 magnetization
Broyden mixing:
rms(total) = 0.35580E-01 rms(broyden)= 0.35328E-01
rms(prec ) = 0.55416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8512
2.3709 2.3709 1.3009 1.3009 0.8351 0.7515 0.7515 0.5086 0.3905 0.3286
0.3086 0.2896 0.2246 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161080.45026041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7064.87918758
PAW double counting = 165265.89308779 -165702.96607642
entropy T*S EENTRO = -0.16945750
eigenvalues EBANDS = -16411.45108891
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.46480634 eV
energy without entropy = -3260.29534884 energy(sigma->0) = -3260.40832051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2792
total energy-change (2. order) :-0.6678879E-02 (-0.1870011E-02)
number of electron 1849.9999978 magnetization
augmentation part 93.5141730 magnetization
Broyden mixing:
rms(total) = 0.27862E-01 rms(broyden)= 0.27698E-01
rms(prec ) = 0.44032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8623
2.4747 2.4747 1.4311 1.4311 0.8732 0.8732 0.6467 0.6467 0.3879 0.3879
0.3228 0.2888 0.2888 0.2239 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161095.73370739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.14762131
PAW double counting = 165249.38745817 -165686.42884480
entropy T*S EENTRO = -0.16879740
eigenvalues EBANDS = -16396.47501663
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.47148522 eV
energy without entropy = -3260.30268782 energy(sigma->0) = -3260.41521942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) :-0.4725277E-02 (-0.1134417E-02)
number of electron 1849.9999977 magnetization
augmentation part 93.5107615 magnetization
Broyden mixing:
rms(total) = 0.21220E-01 rms(broyden)= 0.21109E-01
rms(prec ) = 0.33602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
2.5440 2.5440 1.4894 1.4894 0.9411 0.9411 0.6562 0.6562 0.4603 0.3815
0.3572 0.3271 0.2904 0.2711 0.2235 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161110.62159807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.36700867
PAW double counting = 165222.85323605 -165659.87689947
entropy T*S EENTRO = -0.16334656
eigenvalues EBANDS = -16381.83441266
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.47621049 eV
energy without entropy = -3260.31286394 energy(sigma->0) = -3260.42176164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2808
total energy-change (2. order) :-0.2795529E-02 (-0.7244926E-03)
number of electron 1849.9999977 magnetization
augmentation part 93.5057433 magnetization
Broyden mixing:
rms(total) = 0.16225E-01 rms(broyden)= 0.16141E-01
rms(prec ) = 0.24925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8725
2.6622 2.6622 1.5542 1.5542 1.0138 1.0138 0.7090 0.7090 0.5964 0.3926
0.3926 0.3125 0.3125 0.2918 0.2481 0.2237 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161118.72393957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.48583287
PAW double counting = 165201.98716151 -165638.99968966
entropy T*S EENTRO = -0.17089193
eigenvalues EBANDS = -16373.85728078
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.47900602 eV
energy without entropy = -3260.30811410 energy(sigma->0) = -3260.42204205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.3064763E-02 (-0.3649332E-03)
number of electron 1849.9999977 magnetization
augmentation part 93.5097862 magnetization
Broyden mixing:
rms(total) = 0.12587E-01 rms(broyden)= 0.12531E-01
rms(prec ) = 0.18221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8855
3.1000 2.5307 1.6434 1.6434 0.9745 0.9745 0.8150 0.8150 0.6286 0.5005
0.3787 0.3787 0.3273 0.2893 0.2893 0.2235 0.2426 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161127.26032773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.56635764
PAW double counting = 165173.03540286 -165610.02896228
entropy T*S EENTRO = -0.16779458
eigenvalues EBANDS = -16365.42654822
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.48207079 eV
energy without entropy = -3260.31427621 energy(sigma->0) = -3260.42613926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.2017189E-02 (-0.2143470E-03)
number of electron 1849.9999977 magnetization
augmentation part 93.5110674 magnetization
Broyden mixing:
rms(total) = 0.11495E-01 rms(broyden)= 0.11440E-01
rms(prec ) = 0.15647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9173
3.6751 2.4545 1.8279 1.8279 1.1101 0.9609 0.9609 0.6859 0.6859 0.5895
0.4009 0.3789 0.3338 0.3338 0.2802 0.2802 0.1833 0.2236 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161132.99677372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.60844902
PAW double counting = 165154.44844209 -165591.43829990
entropy T*S EENTRO = -0.16860054
eigenvalues EBANDS = -16359.73710645
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.48408798 eV
energy without entropy = -3260.31548743 energy(sigma->0) = -3260.42788779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2792
total energy-change (2. order) :-0.1219173E-02 (-0.7604315E-04)
number of electron 1849.9999977 magnetization
augmentation part 93.5094048 magnetization
Broyden mixing:
rms(total) = 0.44683E-02 rms(broyden)= 0.44309E-02
rms(prec ) = 0.67956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9493
4.1992 2.3882 2.0894 1.8362 1.0327 1.0327 1.0753 0.7461 0.7461 0.6417
0.5648 0.3887 0.3887 0.3266 0.3266 0.2795 0.2795 0.1833 0.2238 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161136.82900735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.63163179
PAW double counting = 165144.07178378 -165581.06414194
entropy T*S EENTRO = -0.16814403
eigenvalues EBANDS = -16355.92723093
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.48530715 eV
energy without entropy = -3260.31716311 energy(sigma->0) = -3260.42925914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) :-0.8724189E-03 (-0.2438778E-04)
number of electron 1849.9999977 magnetization
augmentation part 93.5080116 magnetization
Broyden mixing:
rms(total) = 0.33069E-02 rms(broyden)= 0.32964E-02
rms(prec ) = 0.49550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
4.6322 2.3266 2.3266 1.7912 1.1780 1.1780 0.9228 0.9228 0.7069 0.7069
0.5950 0.5387 0.3867 0.3867 0.3257 0.3257 0.2793 0.2793 0.1833 0.2238
0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161139.51400187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.64309022
PAW double counting = 165141.44472576 -165578.44394311
entropy T*S EENTRO = -0.16758132
eigenvalues EBANDS = -16353.24827077
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.48617957 eV
energy without entropy = -3260.31859825 energy(sigma->0) = -3260.43031913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.5022273E-03 (-0.9720020E-05)
number of electron 1849.9999977 magnetization
augmentation part 93.5073382 magnetization
Broyden mixing:
rms(total) = 0.23372E-02 rms(broyden)= 0.23306E-02
rms(prec ) = 0.35415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
5.1006 2.4202 2.4202 1.6938 1.6938 0.9985 0.9985 0.9928 0.7437 0.7437
0.6465 0.5845 0.4752 0.3861 0.3861 0.3252 0.3252 0.2791 0.2791 0.1833
0.2238 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161140.98070168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.64138434
PAW double counting = 165141.87060440 -165578.87406067
entropy T*S EENTRO = -0.16771335
eigenvalues EBANDS = -16351.77599636
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.48668179 eV
energy without entropy = -3260.31896845 energy(sigma->0) = -3260.43077735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.3239958E-03 (-0.4856841E-05)
number of electron 1849.9999977 magnetization
augmentation part 93.5078854 magnetization
Broyden mixing:
rms(total) = 0.14037E-02 rms(broyden)= 0.13980E-02
rms(prec ) = 0.23048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
5.4411 2.6191 2.3495 1.8297 1.8297 1.0436 1.0436 0.9127 0.9127 0.7318
0.7318 0.6227 0.5755 0.4447 0.3853 0.3853 0.3253 0.3253 0.2791 0.2791
0.1833 0.2238 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161141.79150052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.63143294
PAW double counting = 165141.95881344 -165578.96231709
entropy T*S EENTRO = -0.16794587
eigenvalues EBANDS = -16350.95529022
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.48700579 eV
energy without entropy = -3260.31905992 energy(sigma->0) = -3260.43102383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1825610E-03 (-0.2624252E-05)
number of electron 1849.9999977 magnetization
augmentation part 93.5080178 magnetization
Broyden mixing:
rms(total) = 0.90703E-03 rms(broyden)= 0.90463E-03
rms(prec ) = 0.15070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
5.7548 2.8457 2.3627 2.1083 1.6562 1.1657 1.1657 0.9716 0.9716 0.7469
0.7469 0.6312 0.6312 0.5657 0.4351 0.3859 0.3859 0.3253 0.3253 0.2791
0.2791 0.1833 0.2238 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161142.14395656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.62244235
PAW double counting = 165143.85958809 -165580.86171948
entropy T*S EENTRO = -0.16807548
eigenvalues EBANDS = -16350.59526879
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.48718835 eV
energy without entropy = -3260.31911287 energy(sigma->0) = -3260.43116319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1140293E-03 (-0.1292637E-05)
number of electron 1849.9999977 magnetization
augmentation part 93.5082732 magnetization
Broyden mixing:
rms(total) = 0.70619E-03 rms(broyden)= 0.70477E-03
rms(prec ) = 0.10950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
5.9827 3.1304 2.4068 2.1723 1.5327 1.5327 0.9976 0.9976 0.9811 0.7723
0.7723 0.7348 0.7348 0.5540 0.5540 0.4287 0.3861 0.3861 0.3253 0.3253
0.2791 0.2791 0.1833 0.2238 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161142.33711184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.61728498
PAW double counting = 165146.39091373 -165583.39267167
entropy T*S EENTRO = -0.16801268
eigenvalues EBANDS = -16350.39750642
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.48730238 eV
energy without entropy = -3260.31928970 energy(sigma->0) = -3260.43129815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6234829E-04 (-0.7996425E-06)
number of electron 1849.9999977 magnetization
augmentation part 93.5081607 magnetization
Broyden mixing:
rms(total) = 0.44848E-03 rms(broyden)= 0.44716E-03
rms(prec ) = 0.71522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
6.2200 3.4083 2.4320 2.1592 1.6849 1.6849 1.0320 1.0320 0.9675 0.9675
0.8078 0.7313 0.7313 0.5837 0.5837 0.5012 0.4266 0.3861 0.3861 0.3253
0.3253 0.1833 0.2791 0.2791 0.2238 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161142.45626046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.61720562
PAW double counting = 165147.42903728 -165584.43163814
entropy T*S EENTRO = -0.16801226
eigenvalues EBANDS = -16350.27749830
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.48736473 eV
energy without entropy = -3260.31935247 energy(sigma->0) = -3260.43136064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3600819E-04 (-0.4588377E-06)
number of electron 1849.9999977 magnetization
augmentation part 93.5079954 magnetization
Broyden mixing:
rms(total) = 0.34849E-03 rms(broyden)= 0.34716E-03
rms(prec ) = 0.52588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
6.4374 3.7199 2.4031 2.2095 2.0686 1.5085 1.1415 1.1415 0.9881 0.9881
0.7721 0.7721 0.7105 0.7105 0.5647 0.5647 0.4433 0.4325 0.3861 0.3861
0.3253 0.3253 0.2791 0.2791 0.1833 0.2238 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161142.53830580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.61877518
PAW double counting = 165147.31317181 -165584.31635454
entropy T*S EENTRO = -0.16793999
eigenvalues EBANDS = -16350.19654893
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.48740074 eV
energy without entropy = -3260.31946074 energy(sigma->0) = -3260.43142074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2041762E-04 (-0.2612232E-06)
number of electron 1849.9999977 magnetization
augmentation part 93.5079738 magnetization
Broyden mixing:
rms(total) = 0.22572E-03 rms(broyden)= 0.22516E-03
rms(prec ) = 0.33782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
6.6467 4.0572 2.4456 2.4456 2.0612 1.3745 1.3745 1.2101 1.0225 1.0225
0.8982 0.8982 0.7137 0.7137 0.5980 0.5693 0.5693 0.4291 0.4291 0.3859
0.3859 0.3253 0.3253 0.2791 0.2791 0.1833 0.2238 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161142.58391309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.61977123
PAW double counting = 165146.77768499 -165583.78072317
entropy T*S EENTRO = -0.16795817
eigenvalues EBANDS = -16350.15208448
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.48742115 eV
energy without entropy = -3260.31946299 energy(sigma->0) = -3260.43143510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1045548E-04 (-0.1610362E-06)
number of electron 1849.9999977 magnetization
augmentation part 93.5080439 magnetization
Broyden mixing:
rms(total) = 0.13540E-03 rms(broyden)= 0.13504E-03
rms(prec ) = 0.21003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
6.7996 4.4047 2.5493 2.5493 2.0174 1.6687 1.3453 1.1564 1.0367 1.0367
0.9766 0.9766 0.7369 0.7369 0.6391 0.6391 0.5442 0.5442 0.4255 0.4255
0.3859 0.3859 0.3253 0.3253 0.1833 0.2791 0.2791 0.2238 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161142.59437645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.61991163
PAW double counting = 165146.38000821 -165583.38240509
entropy T*S EENTRO = -0.16799499
eigenvalues EBANDS = -16350.14237645
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.48743161 eV
energy without entropy = -3260.31943662 energy(sigma->0) = -3260.43143328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4028159E-05 (-0.9932552E-07)
number of electron 1849.9999977 magnetization
augmentation part 93.5080439 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2580.48995739
Ewald energy TEWEN = 80266.70560653
-Hartree energ DENC = -161142.60143969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.62005688
PAW double counting = 165146.28762280 -165583.28970344
entropy T*S EENTRO = -0.16799780
eigenvalues EBANDS = -16350.13577592
atomic energy EATOM = 84756.60423761
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3260.48743564 eV
energy without entropy = -3260.31943784 energy(sigma->0) = -3260.43143637
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7089 0.7215 0.7167
(the norm of the test charge is 1.0000)
1 -54.6724 2 -56.0942 3 -55.2448 4 -54.2843 5 -57.8415
6 -56.6683 7 -56.6709 8 -56.3447 9 -55.6725 10 -53.4813
11 -53.5080 12 -54.1326 13 -53.2756 14 -53.6258 15 -53.8385
16 -53.7907 17 -53.4939 18 -53.7545 19 -53.8057 20 -54.5400
21 -55.0988 22 -55.5689 23 -54.0329 24 -54.0304 25 -54.5396
26 -54.5756 27 -54.5596 28 -52.8994 29 -53.3252 30 -56.6149
31 -57.0005 32 -57.1215 33 -55.5401 34 -53.9251 35 -54.6700
36 -54.1242 37 -55.6873 38 -56.0221 39 -54.4804 40 -54.2847
41 -56.7842 42 -58.0070 43 -56.0849 44 -57.2915 45 -55.0720
46 -54.1959 47 -55.1909 48 -54.8858 49 -54.6520 50 -56.8779
51 -58.9405 52 -56.3269 53 -56.3182 54 -57.0049 55 -53.7154
56 -55.1465 57 -60.7261 58 -60.7378 59 -54.2235 60 -54.7093
61 -54.1209 62 -54.5723 63 -56.9366 64 -55.5429 65 -56.0430
66 -56.2558 67 -58.0722 68 -55.4231 69 -53.9280 70 -56.9718
71 -55.1910 72 -54.0669 73 -54.1905 74 -53.9290 75 -53.7039
76 -53.4046 77 -53.8192 78 -53.8678 79 -54.9679 80 -55.3536
81 -54.4738 82 -57.2736 83 -53.9641 84 -54.5796 85 -57.9938
86 -53.2851 87 -53.2294 88 -56.2738 89 -57.4828 90 -54.8584
91 -53.7391 92 -53.7565 93 -53.5016 94 -53.6633 95 -55.0820
96 -55.3400 97 -53.8151 98 -53.9425 99 -53.9746 100 -53.9781
101 -54.4375 102 -55.9970 103 -54.1824 104 -53.6801 105 -53.3156
106 -53.6161 107 -53.6529 108 -54.8958 109 -54.7614 110 -53.6958
111 -53.3858 112 -53.4208 113 -53.3852 114 -53.3182 115 -60.2382
116 -59.9969 117 -55.2908 118 -54.3613 119 -53.9886 120 -56.1456
121 -56.0708 122 -55.6453 123 -56.0303 124 -56.8978 125 -55.6565
126 -55.3124 127 -55.5840 128 -53.8317 129 -53.8469 130 -54.1833
131 -54.3454 132 -54.6588 133 -54.6479 134 -54.0057 135 -53.8718
136 -54.0330 137 -55.5829 138 -55.9894 139 -54.4364 140 -54.3028
141 -54.5423 142 -54.4815 143 -54.6052 144 -52.9148 145 -53.2478
146 -56.2356 147 -56.3016 148 -54.3827 149 -53.2609 150 -53.1805
151 -53.4668 152 -53.2520 153 -54.4664 154 -54.9717 155 -54.0210
156 -54.2757 157 -53.8131 158 -55.5905 159 -56.4661 160 -57.3138
161 -54.5836 162 -53.8016 163 -53.8842 164 -55.0101 165 -54.9232
166 -55.4782 167 -55.6346 168 -54.2717 169 -53.9546 170 -54.6099
171 -54.2388 172 -54.0592 173 -60.5572 174 -60.1885 175 -55.0288
176 -54.9982 177 -54.1253 178 -54.4061 179 -55.4629 180 -54.0088
181 -56.3202 182 -56.9375 183 -55.0613 184 -53.8308 185 -53.5029
186 -53.6854 187 -53.5362 188 -53.5998 189 -53.4717 190 -53.8050
191 -53.6540 192 -53.8381 193 -53.4614 194 -53.8482 195 -55.8198
196 -55.8761 197 -54.7196 198 -54.4441 199 -54.3977 200 -54.4090
201 -54.4427 202 -52.6737 203 -52.7693 204 -56.0010 205 -56.0997
206 -55.5139 207 -54.6615 208 -54.8571 209 -53.9194 210 -55.7778
211 -57.4628 212 -57.2062 213 -54.4439 214 -55.4979 215 -55.9027
216 -54.8800 217 -56.8412 218 -57.2830 219 -57.2701 220 -55.9459
221 -54.5156 222 -54.5709 223 -53.9660 224 -56.1530 225 -55.7615
226 -54.8397 227 -53.7005 228 -54.1022 229 -53.7165 230 -53.7199
231 -59.6222 232 -59.5741 233 -55.7468 234 -53.8987 235 -53.6704
236 -56.6321 237 -56.4561 238 -53.8106 239 -55.4606 240 -55.7614
241 -55.4102 242 -53.9833 243 -53.5035 244 -54.0085 245 -53.7044
246 -53.8572 247 -53.8102 248 -53.9058 249 -53.2271 250 -54.9788
251 -53.1612 252 -54.3036 253 -56.6468 254 -56.4624 255 -54.2573
256 -53.9611 257 -54.9213 258 -54.1018 259 -54.3314 260 -52.8572
261 -52.8020 262 -55.7281 263 -56.1558 264 -54.7482 265 -55.1768
266 -53.4559 267 -53.7071 268 -53.3184 269 -54.9982 270 -55.3362
271 -53.9201 272 -54.0325 273 -54.0451 274 -54.1934 275 -54.6985
276 -56.4485 277 -54.5142 278 -53.7577 279 -54.0276 280 -54.1038
281 -54.0991 282 -55.4637 283 -54.8057 284 -54.5376 285 -53.8944
286 -53.5601 287 -53.6464 288 -53.2295 289 -60.5427 290 -60.2796
291 -38.6358 292 -37.6537 293 -39.2446 294 -36.9642 295 -37.5794
296 -38.6614 297 -37.4005 298 -37.1974 299 -36.9074 300 -37.7288
301 -38.4333 302 -37.2447 303 -37.5522 304 -37.3812 305 -38.0965
306 -38.8920 307 -38.1056 308 -36.9300 309 -39.5025 310 -37.9859
311 -42.2349 312 -41.3920 313 -39.3571 314 -38.0727 315 -39.6587
316 -38.3081 317 -40.9364 318 -42.0100 319 -41.4627 320 -38.4012
321 -37.0866 322 -36.9387 323 -36.4251 324 -36.8539 325 -36.2922
326 -36.3374 327 -39.4616 328 -39.7041 329 -37.6502 330 -39.3656
331 -39.2765 332 -37.5233 333 -38.2971 334 -41.7600 335 -38.3214
336 -36.5192 337 -37.0474 338 -37.1532 339 -37.0647 340 -41.3195
341 -37.6900 342 -37.0637 343 -37.4553 344 -36.8514 345 -36.2898
346 -36.8713 347 -37.5235 348 -37.5585 349 -37.2816 350 -37.4167
351 -37.2880 352 -36.8687 353 -37.6821 354 -38.0114 355 -36.5780
356 -37.1005 357 -36.7407 358 -36.7047 359 -36.6618 360 -36.7018
361 -36.7455 362 -36.7394 363 -36.8150 364 -36.7546 365 -36.5759
366 -38.9649 367 -38.5644 368 -39.4026 369 -40.2943 370 -38.7386
371 -38.5369 372 -37.6623 373 -37.4906 374 -37.4084 375 -37.7718
376 -37.4794 377 -37.8112 378 -37.5570 379 -38.7866 380 -37.5667
381 -36.8378 382 -36.2436 383 -36.1925 384 -36.4009 385 -37.9116
386 -37.3840 387 -38.4451 388 -41.6003 389 -37.8120 390 -37.3369
391 -39.4835 392 -38.2561 393 -37.1667 394 -37.9615 395 -39.5608
396 -37.8500 397 -36.8715 398 -37.1044 399 -36.7144 400 -37.2216
401 -36.9391 402 -38.0906 403 -37.3074 404 -40.1366 405 -38.0470
406 -37.7467 407 -37.6759 408 -37.1302 409 -37.5636 410 -37.0249
411 -37.2180 412 -37.5447 413 -37.1732 414 -37.4965 415 -38.0021
416 -37.5178 417 -38.1325 418 -37.5963 419 -38.4937 420 -37.7680
421 -37.0218 422 -42.8009 423 -38.9992 424 -38.7276 425 -39.2436
426 -38.9601 427 -38.1627 428 -42.4588 429 -38.7123 430 -37.7700
431 -37.8210 432 -39.5880 433 -37.6512 434 -37.8586 435 -37.1857
436 -36.9223 437 -36.3193 438 -36.7919 439 -35.9290 440 -36.0945
441 -37.1608 442 -41.1047 443 -36.6905 444 -38.7155 445 -37.0661
446 -37.4286 447 -37.3063 448 -37.2332 449 -36.9543 450 -38.4703
451 -37.7575 452 -36.8235 453 -36.9366 454 -37.0789 455 -37.8747
456 -39.9805 457 -37.4231 458 -38.8696 459 -37.0062 460 -37.5331
461 -37.4933 462 -37.5353 463 -37.1359 464 -37.4929 465 -37.8861
466 -37.8432 467 -37.4441 468 -37.4735 469 -36.9664 470 -37.7473
471 -37.0192 472 -36.9692 473 -36.4533 474 -36.3743 475 -37.0365
476 -36.6225 477 -38.2036 478 -36.0065 479 -36.6019 480 -37.7112
481 -70.1592 482 -72.7142 483 -69.7732 484 -70.1421 485 -70.2109
486 -69.9459 487 -71.3450 488 -70.3631 489 -68.7374 490 -69.9084
491 -75.2116 492 -74.4144 493 -77.5906 494 -76.4357 495 -75.1804
496 -75.2053 497 -76.6060 498 -79.3592 499 -74.4691 500 -75.1171
501 -79.9168 502 -75.8979 503 -75.5429 504 -74.0488 505 -76.0675
506 -75.7024 507 -73.9636 508 -78.0657 509 -78.4521 510 -77.8318
511 -74.2411 512 -74.1012 513 -75.4848 514 -76.8267 515 -77.5106
516 -77.3681 517 -76.6975 518 -78.6343 519 -74.1415 520 -74.2081
521 -79.1032 522 -78.8577 523 -73.4130 524 -75.9122 525 -78.4036
526 -79.3623 527 -78.7612 528 -73.6079 529 -75.9120 530 -76.2751
531 -83.3120 532 -82.9694 533 -85.7778 534 -83.5607 535 -82.2948
536 -82.4783 537 -81.6474 538 -81.6031 539 -82.0825 540 -81.3347
541 -81.3854 542 -81.4027 543 -82.2091 544 -82.1215 545 -82.4081
546 -81.4295 547 -83.2228 548 -83.2941 549 -85.0989 550 -82.3410
551 -82.1137 552 -84.0878 553 -83.0115 554 -82.5080 555 -83.1764
556 -84.1797 557 -81.9382 558 -85.4718 559 -82.4806 560 -82.1894
E-fermi : 1.4415 XC(G=0): -7.3699 alpha+bet : -6.7303
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.7567 2.00000
2 -31.6498 2.00000
3 -31.0871 2.00000
4 -29.5860 2.00000
5 -29.5378 2.00000
6 -29.2616 2.00000
7 -29.0350 2.00000
8 -28.7940 2.00000
9 -28.6148 2.00000
10 -28.2092 2.00000
11 -28.1586 2.00000
12 -28.1252 2.00000
13 -27.8283 2.00000
14 -27.6987 2.00000
15 -27.5722 2.00000
16 -27.5205 2.00000
17 -27.3886 2.00000
18 -27.3226 2.00000
19 -27.1725 2.00000
20 -26.9544 2.00000
21 -26.7946 2.00000
22 -26.7390 2.00000
23 -26.6626 2.00000
24 -26.2360 2.00000
25 -26.2155 2.00000
26 -26.1465 2.00000
27 -26.0424 2.00000
28 -25.9711 2.00000
29 -25.9539 2.00000
30 -25.6653 2.00000
31 -25.3932 2.00000
32 -25.2654 2.00000
33 -24.9639 2.00000
34 -24.9304 2.00000
35 -24.8959 2.00000
36 -24.4498 2.00000
37 -24.4151 2.00000
38 -24.1643 2.00000
39 -24.0833 2.00000
40 -23.6125 2.00000
41 -23.5440 2.00000
42 -23.4432 2.00000
43 -23.2563 2.00000
44 -23.0203 2.00000
45 -22.7720 2.00000
46 -22.4980 2.00000
47 -22.3866 2.00000
48 -22.3637 2.00000
49 -22.3230 2.00000
50 -21.6344 2.00000
51 -21.5256 2.00000
52 -21.4097 2.00000
53 -21.1003 2.00000
54 -21.0910 2.00000
55 -21.0648 2.00000
56 -20.7547 2.00000
57 -20.4183 2.00000
58 -20.3619 2.00000
59 -20.2370 2.00000
60 -20.2178 2.00000
61 -20.1201 2.00000
62 -20.1188 2.00000
63 -20.0177 2.00000
64 -20.0019 2.00000
65 -19.7810 2.00000
66 -19.7437 2.00000
67 -19.6712 2.00000
68 -19.6382 2.00000
69 -19.4377 2.00000
70 -19.4057 2.00000
71 -19.3751 2.00000
72 -19.3569 2.00000
73 -19.2655 2.00000
74 -19.0818 2.00000
75 -18.8683 2.00000
76 -18.7866 2.00000
77 -18.7705 2.00000
78 -18.7395 2.00000
79 -18.6450 2.00000
80 -18.6161 2.00000
81 -18.5246 2.00000
82 -18.4696 2.00000
83 -18.3309 2.00000
84 -18.1835 2.00000
85 -18.1572 2.00000
86 -17.9973 2.00000
87 -17.8548 2.00000
88 -17.8273 2.00000
89 -17.7242 2.00000
90 -17.6594 2.00000
91 -17.6465 2.00000
92 -17.5342 2.00000
93 -17.5143 2.00000
94 -17.4641 2.00000
95 -17.4493 2.00000
96 -17.3687 2.00000
97 -17.2895 2.00000
98 -17.2577 2.00000
99 -17.2204 2.00000
100 -17.1853 2.00000
101 -17.1511 2.00000
102 -17.1451 2.00000
103 -17.1072 2.00000
104 -17.1039 2.00000
105 -17.0784 2.00000
106 -17.0748 2.00000
107 -17.0376 2.00000
108 -17.0151 2.00000
109 -17.0056 2.00000
110 -16.9046 2.00000
111 -16.8798 2.00000
112 -16.8587 2.00000
113 -16.8214 2.00000
114 -16.7847 2.00000
115 -16.7668 2.00000
116 -16.7156 2.00000
117 -16.6359 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2580.48996 2580.48996 2580.48996
Ewald -5658.37826 61851.31550 24072.33334 8974.26129 4962.67254-18918.18122
Hartree 22892.81883 87617.74073 50631.98675 8981.07931 4192.51404-14923.30770
E(xc) -7592.86427 -7591.79600 -7588.91217 -4.20991 3.31193 -15.31224
Local -40414.32616************-97740.26235-18060.51722 -9129.81946 33418.82034
n-local -3746.14731 -3729.05053 -3754.62728 -8.47324 -9.99669 -13.99084
augment 703.09342 695.07941 694.50922 3.77525 3.53905 11.02046
Kinetic 31783.73253 31619.93741 31659.34141 196.19100 -14.72038 557.43454
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 548.4187466 490.7089033 554.8588886 82.1064751 7.5010363 116.4833509
in kB 147.4320459 131.9178420 149.1633568 22.0727787 2.0165123 31.3143539
external PRESSURE = 142.8377482 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5959.79
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.147E+03 0.416E+02 0.999E+02 0.477E-11 0.159E-11 -.773E-11 0.147E+03 -.416E+02 -.999E+02 -.253E-02 -.403E-02 -.574E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.53040 10.60634 10.22411 4.454811 -3.929290 -0.976734
5.16521 10.56271 10.34916 -0.897219 -3.215981 -3.978736
4.38074 11.68609 10.29707 -1.581458 -3.644111 -1.608059
7.21748 11.78337 10.09867 1.258283 0.703731 0.331978
6.47119 12.98067 10.03476 5.476675 -1.017727 -1.875096
5.02540 12.93506 10.10789 0.292287 0.515583 -2.063067
4.71090 9.11163 10.53442 -1.458872 -2.961028 0.195247
7.10119 9.17659 10.26541 3.403176 -0.686329 -0.120011
6.88070 15.12822 11.06673 -1.321408 -2.803056 6.096088
6.64804 14.52770 12.30380 2.658359 1.102721 -0.845438
6.29659 15.31294 13.39432 0.860570 1.592964 0.295859
6.81753 16.51659 10.93774 -4.438677 2.526065 6.144589
6.49743 17.29311 12.02595 1.041070 -1.430233 -0.876904
6.19443 16.69719 13.24205 -0.003415 -0.223557 0.989024
5.76372 17.56897 14.40366 0.403591 0.677831 0.046831
6.00872 0.92240 14.02424 -0.578265 -0.659111 0.588904
6.60970 1.78098 14.94415 -0.010691 0.271410 -0.485270
6.85569 3.12014 14.60359 0.864779 -0.757206 -1.122212
5.64405 1.40486 12.74822 -0.434455 1.705080 0.895977
5.90602 2.74256 12.40153 2.703367 -2.100264 -0.055823
6.48924 3.60690 13.33734 2.847847 0.737761 0.851296
6.54919 5.88819 14.22756 -1.861954 -1.471641 0.330154
6.00465 5.27861 15.40489 -0.398759 1.842449 -0.859049
5.91121 6.01550 16.59490 -0.286045 -0.786226 0.047990
6.94347 7.26562 14.25912 -1.554907 0.112039 -0.837146
6.84968 7.92549 15.47122 0.999966 3.570352 0.164554
6.37741 7.29816 16.59811 -0.590329 1.532533 2.428050
6.59117 17.21032 15.65428 -0.353320 -0.038652 -0.445541
4.26415 17.33414 14.68524 2.117301 0.140488 -0.669225
7.23920 9.39538 15.81915 3.117512 0.141257 -3.370891
6.44285 8.23651 17.78386 -4.055631 -6.919012 -1.762535
7.25087 10.80155 0.04501 -0.971539 7.053857 -3.900031
6.68306 10.89048 1.33816 -2.099879 3.648762 -0.857786
7.27439 11.71258 2.27662 1.712166 1.302290 0.605498
8.01662 11.87391 17.70724 -0.244146 2.023306 -2.683931
8.58188 12.74377 0.52580 -0.885145 3.978191 0.346099
8.35992 12.47806 1.90236 0.405168 2.237115 1.432001
8.59832 13.66863 4.10884 -1.763037 -11.084651 0.577862
7.65360 12.99355 4.89291 1.370172 1.457451 -2.145775
7.18334 13.59210 6.08342 -1.169719 5.603767 -2.572786
8.99205 14.90537 4.44315 2.264328 -4.893249 5.027971
8.54277 15.52247 5.63560 -4.513642 -3.808957 1.605556
7.67471 14.83368 6.49567 -4.865967 -3.598165 0.323977
7.25005 15.43408 7.92517 -0.575503 0.896210 -1.538719
6.83555 16.92753 7.87084 -0.446389 -0.724752 -0.378760
5.98248 17.42932 8.87880 -0.342087 0.693826 -1.020754
5.74668 0.66381 8.98433 4.773136 -11.366168 -0.213826
7.33665 17.78486 6.90581 -4.894634 -0.033359 0.237644
7.11477 1.02564 7.01286 -1.918178 -0.310092 -0.887965
6.34459 1.54218 8.06501 6.442769 -7.623552 -3.173485
5.57742 3.54912 9.46613 -0.943005 -0.349003 0.980246
4.35192 3.11081 9.92484 -1.193387 6.958129 6.817839
3.70795 3.81633 10.96604 1.586543 0.797824 -1.417476
6.23120 4.49232 10.12352 -0.559328 -2.536792 5.795641
5.54285 5.30734 11.07805 -3.451942 1.726448 -1.627650
4.30325 4.95708 11.48769 4.606109 0.932980 -0.036935
6.05260 14.67231 8.46565 1.077379 5.049542 0.273669
8.44298 15.30096 8.95616 1.842315 -0.367834 0.093010
8.49775 6.40275 10.80360 1.654134 0.608381 5.091079
9.33215 6.87804 9.84296 3.966648 2.096588 -0.919934
9.02352 6.79528 8.48276 -0.052852 -2.464633 0.845053
7.36706 5.74849 10.53334 8.184812 6.309814 -1.374605
6.89542 5.64597 9.13519 6.555922 3.284891 2.054406
7.75874 6.18957 8.10191 5.260700 -2.831537 2.376646
10.59110 7.48862 10.52612 3.469256 0.799368 -1.240612
9.05875 6.68604 12.19968 0.114557 -0.751240 1.923785
5.33633 4.17741 7.43002 0.928050 6.010552 -4.479865
6.46775 3.77051 6.71796 4.077147 -0.014471 -3.737516
6.34015 3.34863 5.36183 -0.060571 -0.578776 -0.175521
3.99071 3.97586 6.79473 0.006525 2.130392 -7.903023
3.91526 3.60412 5.43398 2.690187 3.180517 -6.768794
5.06610 3.33045 4.71634 -0.181441 0.347414 -0.968087
4.96234 2.98161 3.20028 -0.712521 0.421405 0.062329
3.54637 3.35306 2.62247 0.771601 -0.253750 0.351343
2.63480 2.33286 2.29067 -0.641396 0.985361 -0.321082
1.39071 2.65134 1.69507 0.363034 1.119699 0.048600
3.19329 4.69738 2.39811 -0.926432 -0.447175 -0.389328
1.93954 5.01763 1.81710 -0.083807 -0.160244 0.065225
1.03794 3.99387 1.46310 -0.887373 0.173533 -0.518678
17.74639 3.83428 17.53902 -1.448217 0.970352 1.767555
0.80651 3.81236 16.75271 1.218297 3.093022 2.673648
0.79360 3.23442 15.45877 5.822449 4.825658 9.302534
16.50442 3.33928 16.97791 0.720978 1.603266 1.924313
16.53833 2.76869 15.68987 -8.177280 -1.181589 -0.296451
17.70358 2.66803 14.97221 -11.865510 -2.153602 -4.512604
5.19992 1.47615 3.00269 0.052445 0.520186 0.280519
6.04061 3.76851 2.43701 -0.470673 -0.198614 0.235449
15.37916 2.14747 14.87676 -4.613119 0.068361 1.897571
17.43979 1.90688 13.63575 -4.053244 -2.170377 -1.676384
15.22344 0.86259 12.48718 1.616834 0.930670 0.982681
15.86750 0.47432 11.28774 -0.652563 -0.094142 0.083489
15.12203 17.95737 10.26675 -0.171877 1.237971 1.189734
13.88165 0.58172 12.67350 -0.618430 -0.003804 0.215548
13.15367 18.04889 11.69018 -0.127078 -0.412816 -0.669365
13.75675 17.66464 10.48521 -0.573524 -0.942321 -1.530651
13.65155 16.13624 8.41905 -0.758369 1.394867 1.469522
15.04219 15.96952 8.48015 0.003489 -1.282805 -0.946419
15.71807 15.32179 7.41747 -1.431177 0.213637 0.559271
12.92844 15.55645 7.36049 0.050002 0.182224 0.331311
13.59578 14.90539 6.31135 0.360107 -0.078497 1.481925
14.99272 14.83217 6.30728 1.130383 -0.213518 0.371803
15.74475 14.19164 5.09073 -0.921256 0.548342 0.150387
14.95174 14.47096 3.77276 0.832593 -0.863109 -0.364726
15.29418 13.82677 2.55981 -0.734146 0.608271 -0.314878
14.55699 14.10255 1.38333 0.304915 0.405843 1.827045
13.90048 15.37874 3.79483 2.759861 -1.023939 -1.751276
13.17144 15.65094 2.62797 1.801290 -0.299047 -2.487550
13.49187 15.01637 1.42680 -0.570883 0.351945 -1.683402
13.47297 15.26494 17.05657 -1.821270 2.096880 1.275328
14.75286 15.83826 16.97938 -1.278772 2.148550 -0.809904
15.44265 15.84247 15.75302 -0.953675 1.381670 -0.607003
12.91266 14.65860 15.92880 -0.568474 1.216272 0.119051
13.60156 14.65707 14.71229 0.200575 0.774130 0.036925
14.85872 15.26072 14.61881 -0.163441 0.533868 0.142391
17.13715 14.82554 4.97592 0.321355 0.283552 -1.202404
15.89512 12.67521 5.32910 0.102193 -1.567759 0.090082
6.32366 9.49049 7.77510 6.867093 -3.302451 3.023912
7.18796 10.33490 7.14166 3.971994 -1.926799 -0.710628
6.96464 11.67640 7.06615 -0.689023 -3.820859 1.783102
5.16915 9.93796 8.38922 -1.297280 2.469404 0.661049
4.85264 11.32134 8.29987 -0.289830 -0.020504 -4.031824
5.73601 12.19358 7.62466 -3.332858 -6.756992 -3.588762
8.37891 9.53778 6.56215 4.070832 1.701076 -2.086552
6.84389 8.04613 7.67588 1.210141 3.357373 3.629896
3.23896 13.26521 8.47465 1.672842 0.835095 -0.296612
3.61436 13.73005 7.20739 -0.720973 -3.179770 1.538938
3.16326 14.99420 6.76043 3.021709 0.736725 1.773218
2.48717 14.10201 9.33040 0.267844 0.797575 1.207764
2.02212 15.35909 8.88187 2.163765 0.590434 1.066182
2.31181 15.78822 7.58409 1.901349 4.783091 6.121274
1.71567 17.14103 7.02532 -0.481609 1.813935 2.391922
1.20732 18.10520 8.14567 -1.231383 -5.860412 1.450476
0.26723 0.95535 7.78448 -5.475894 -1.116819 1.417416
17.93846 1.89168 8.71891 -1.493863 -0.554397 0.110400
1.66745 18.03940 9.47346 -1.538407 0.520627 0.405927
1.18950 0.85206 10.42820 -1.889218 -1.270595 -1.338838
0.28039 1.86842 10.03136 -0.310396 -0.466846 0.240222
17.63193 4.22636 10.28031 -3.442986 0.553848 -1.385978
0.18876 4.51238 9.06073 -3.707869 1.146998 0.337828
17.95054 5.64800 8.27714 -0.271236 -1.895505 -0.060705
16.63815 5.13957 10.75735 0.690478 -1.661715 -0.028043
16.30865 6.22407 9.94603 -2.722869 1.546953 0.946167
16.90940 6.43630 8.72749 -1.896755 1.828528 -2.334197
0.48909 16.84319 6.12134 -1.630301 3.858624 2.251845
2.78693 17.87363 6.19173 0.208261 -0.094999 0.416934
15.22904 7.30610 10.18830 -3.323937 0.510735 3.497343
16.23335 7.64313 8.01102 0.020211 1.906488 -4.309283
14.01420 9.12853 8.59050 1.688833 -1.048586 -0.011528
13.90819 9.71090 7.31002 -0.490168 0.006933 -0.042190
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4.95445 4.56331 6.07399 1.019828 2.650710 -4.048837
3.27801 5.52490 10.05409 -0.059213 0.283366 -1.211770
3.75132 7.92747 9.53984 -0.754648 -0.870269 -0.215310
8.11669 7.50792 4.43347 -0.055407 2.143962 0.515931
6.62835 7.27995 6.39902 -1.395057 -0.718840 -2.496670
4.39960 10.73821 5.12557 0.510813 0.302324 -0.121932
5.79114 10.86225 3.07246 -1.233594 -0.814085 1.152095
3.41825 9.79904 7.21144 -2.837438 1.111253 -0.790636
3.36227 9.64470 5.44060 -0.732128 -0.375404 0.171719
1.13800 9.69787 4.25672 0.023306 -0.141525 -0.360474
2.81223 8.30003 6.46271 -0.251423 0.005079 -0.179329
17.77112 9.83090 5.20904 -0.264697 -0.106821 -0.189558
0.59485 8.33127 5.25997 -0.140584 -0.288874 -0.095427
7.70652 9.29835 2.76554 0.218059 -0.161233 0.519936
2.45227 2.53914 14.11528 1.421827 0.902849 -0.389603
14.52676 5.53603 15.76995 -0.051932 0.019478 -0.021224
12.86300 10.26624 15.30405 -0.579178 -0.225090 -0.915092
16.05207 7.45457 16.36280 -0.280308 -0.063008 -0.181017
0.33150 7.69401 13.81936 0.081998 0.779524 0.967274
16.18407 8.50023 14.31557 0.204401 0.043737 -0.173987
17.74249 10.94754 17.49264 -0.096195 0.045292 0.051486
1.90915 10.16882 16.95112 -0.155729 0.014620 0.030772
6.25909 10.91689 16.73942 -3.031708 2.772936 -0.677293
4.45732 10.48939 15.06568 0.717702 0.930523 3.188901
2.79215 7.45790 17.62739 0.234149 -0.121974 0.185120
4.49967 7.95309 1.20262 -2.694900 0.647796 0.053397
10.32072 7.08187 17.00190 -0.268390 -0.068129 0.061022
7.93391 7.23092 17.87809 1.119203 -0.246496 0.464958
8.67463 11.36668 0.80606 3.632164 -2.552710 3.820499
16.45081 11.66136 14.36646 -0.983148 0.102072 -0.229568
14.43078 10.28508 14.98556 -0.314791 3.231995 -3.121400
13.38654 13.20313 17.99731 -0.342227 -0.655087 -0.430558
15.44292 14.48511 17.47197 0.951099 -1.662583 -0.002003
1.84662 10.74202 13.57447 -0.688251 0.432584 0.200593
17.82148 11.54280 14.55309 0.726695 -0.074273 -0.146833
1.67036 15.10655 15.95330 0.025272 -0.087055 -0.032591
3.83136 14.30910 14.97572 -0.477839 0.194350 -0.040030
8.84390 11.63533 13.19591 -1.174464 1.581434 -0.834162
6.58258 11.34285 12.30946 1.608226 0.689076 1.362747
4.88352 13.17869 15.81462 0.376305 -0.089108 0.227650
7.20584 13.41853 16.77104 -0.431213 0.676283 -0.550696
10.44289 9.29232 12.36349 -0.181044 0.826700 -0.130139
8.98436 10.47794 13.97840 0.434766 -0.329084 -0.334399
12.30583 12.95179 15.17903 -0.261446 -0.676577 -0.342129
13.78039 11.72933 13.57702 -0.251935 0.298086 -0.191323
2.33113 6.45490 16.13047 -0.109457 -0.308308 0.023293
3.58269 6.40164 14.86556 0.200510 -0.169133 -0.008889
4.01676 8.41384 13.42577 -1.570004 -3.705034 -1.371784
1.86343 6.41037 14.41284 0.248035 0.228538 0.623590
2.98018 9.86283 13.60921 -6.205723 -2.724640 0.272181
2.29991 8.37091 12.94893 -0.488020 -0.340997 0.216085
12.83802 9.91591 12.15577 -0.024053 -0.028847 0.185146
9.62640 6.31834 14.27221 -0.241730 0.296848 0.036711
5.93436 8.24622 10.43541 -0.333864 4.515164 0.727571
6.96300 9.57399 17.29091 11.214431 0.022154 -11.484383
10.38460 7.35578 12.01956 -2.272193 -1.305129 -3.204346
15.97604 1.59920 13.59018 0.135876 0.117263 -0.276984
8.13415 8.09135 6.88650 1.107950 5.819681 1.718346
15.10933 8.10658 8.90949 1.175312 -1.007041 0.370983
2.25737 3.51336 13.69307 5.927433 6.077488 -3.757564
1.79748 17.40450 18.12682 0.469638 -1.098376 1.419468
10.57428 6.68720 14.56243 4.664729 0.572796 2.280950
12.47898 10.86702 16.97737 -1.251329 0.402691 2.685105
3.31866 8.65184 10.76176 10.174140 5.031243 -1.285648
8.54396 8.78778 10.15515 -7.216100 3.613888 1.052321
7.17602 14.28592 9.88280 -6.431944 -1.446080 14.486981
6.72666 5.06022 12.98796 -1.295736 -2.588810 5.469420
6.07222 7.89909 1.06713 5.825007 -10.553272 -1.848280
7.80287 10.41852 14.88915 -3.987945 -7.998688 6.877564
9.27477 13.05424 2.92450 -2.775733 0.558833 0.344236
6.16337 3.04498 8.15121 12.392165 6.569280 -1.525055
11.77888 8.09328 9.84466 -7.696209 -5.964288 3.678777
8.39441 6.33441 13.49827 7.855810 1.005340 -6.790757
5.47270 4.93894 8.82085 1.244897 0.229865 -3.792197
17.81015 4.34296 0.83528 2.374911 -1.432831 -1.655880
0.32751 1.54287 12.59444 -8.374394 -11.477232 -3.456227
13.93827 2.08642 15.28463 8.296252 0.183065 -2.410607
12.88824 16.95714 9.44787 2.974806 -0.458682 -0.064464
12.66630 15.32426 0.19911 3.088242 -0.538623 0.219617
9.54775 10.09958 5.80533 -7.017103 -4.160895 3.108103
6.18034 6.82733 8.23341 1.346263 7.143833 -0.628150
3.57942 11.84666 8.92670 -1.219618 0.250156 -9.220216
17.93405 2.92942 11.02688 -4.283491 -0.494686 -5.749140
16.58489 8.19353 6.65996 -2.341507 -3.154230 7.589930
14.39327 7.47078 11.42197 4.683199 -0.836259 -6.747039
10.37677 11.19380 7.55041 3.089166 2.794232 0.864207
9.10333 3.46889 7.08909 0.815016 -0.931207 -2.487553
4.57873 3.89804 12.47999 -7.438420 1.185217 6.742244
17.88841 4.04854 14.60826 -4.208958 15.207536 -3.110123
17.63167 8.56103 11.51197 2.337649 -1.728350 -1.346971
1.95907 15.63619 5.85723 -2.645346 -7.229829 -10.932738
3.84072 15.85594 17.34470 -5.044393 2.837490 4.954403
18.05253 0.37610 1.54387 5.152640 -5.164166 -1.007989
0.55414 2.77151 13.66558 10.304776 4.594173 -12.026531
4.66287 8.97536 7.19315 0.776427 -7.908139 -6.078989
11.88121 4.37365 14.89780 -0.959598 8.190332 0.129504
10.09013 9.31259 14.49802 2.265284 -9.638664 4.651021
15.44572 10.12909 16.30348 2.692123 -6.850271 3.101762
6.72446 9.46236 0.97443 5.264906 -1.416553 11.183943
13.12614 8.25476 16.53780 -8.898456 4.840509 14.667406
11.08686 12.94000 17.98217 1.703106 -7.339216 -1.932341
17.28152 14.10944 15.54592 1.070055 -3.353839 0.366819
9.59486 12.60135 15.58182 -1.219030 -1.313397 -3.156253
4.90195 14.83108 7.53645 5.941941 3.642420 2.141839
5.68358 15.20125 9.80813 -11.719026 2.498766 -6.592032
6.42186 13.24436 8.58276 5.462288 3.655478 -2.102195
8.12357 16.08048 10.16927 15.044779 -1.507017 -7.003284
8.64747 13.88987 9.36742 13.411592 0.945356 -1.402469
9.68827 15.87845 8.37680 0.680554 0.759175 7.660529
17.00199 16.27457 4.65384 -0.825936 -4.186758 -0.184200
17.89895 14.14427 3.89329 -1.651742 2.562236 2.610081
17.86637 14.65294 6.26209 -2.827444 -1.242470 -4.506674
16.59824 12.06032 4.16782 -1.802095 0.310544 3.604629
16.69172 12.44452 6.56778 -2.468661 -0.215279 -3.327773
14.54952 12.05337 5.47376 3.934353 1.291069 -0.429889
12.33729 16.43882 4.34086 -8.253082 3.982477 1.836864
10.86201 17.58758 2.79579 0.996199 -3.808086 0.257116
10.93946 15.15687 2.81927 -0.421032 2.817234 0.418748
8.38872 17.55178 3.11550 -1.621496 -1.954717 0.334836
8.40598 15.12273 3.05869 -8.340563 4.974996 -16.118921
7.38574 16.30692 4.94042 -7.984063 4.570106 -5.891131
5.69798 2.21787 9.35363 8.387546 1.085366 29.946941
5.33159 2.31786 6.92937 -10.642436 -9.666899 -11.229747
4.07780 0.78039 8.35103 -5.161622 0.151217 -3.021568
3.02288 2.64154 6.05267 -8.676555 -13.927317 3.347016
1.90285 1.45428 7.78428 6.516175 7.605936 -2.620466
1.30136 3.75085 7.34752 1.874839 -2.314884 -4.589076
4.29042 9.75038 13.90910 14.812872 9.977297 -3.462101
5.32437 10.45238 11.86630 -1.534340 -1.382619 10.928365
2.91268 10.48008 12.00275 2.903857 1.328701 0.870116
5.63018 12.77656 11.40857 0.799293 0.769307 9.589778
3.20059 12.85464 11.17313 -3.225785 6.377602 8.509761
4.36580 14.47882 12.56468 -1.861296 -3.772932 -2.312025
-----------------------------------------------------------------------------------
total drift: 0.006450 -0.004785 0.011355
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -3260.4874356380 eV
energy without entropy= -3260.3194378390 energy(sigma->0) = -3260.43143637
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 2588
total energy-change (2. order) : 0.1155009E+04 (-0.8625572E+04)
number of electron 1849.9999856 magnetization
augmentation part 95.1504474 magnetization
free energy = -0.210547814426E+04 energy without entropy= -0.210544212169E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 3108
total energy-change (2. order) :-0.1222736E+04 (-0.1223763E+04)
number of electron 1849.9999918 magnetization
augmentation part 106.8803195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6798
0.6798
free energy = -0.332821397802E+04 energy without entropy= -0.332818196657E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) : 0.9372207E+02 (-0.1182135E+03)
number of electron 1849.9999923 magnetization
augmentation part 102.6223447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7915
0.7915 0.7915
free energy = -0.323449190760E+04 energy without entropy= -0.323451719831E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.2920074E+02 (-0.3363151E+02)
number of electron 1849.9999923 magnetization
augmentation part 98.7227155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8156
0.9969 0.9969 0.4530
free energy = -0.320529116552E+04 energy without entropy= -0.320525300142E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) : 0.1778915E+02 (-0.1275645E+02)
number of electron 1849.9999912 magnetization
augmentation part 97.0154459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7740
1.1006 1.1006 0.4473 0.4473
free energy = -0.318750201500E+04 energy without entropy= -0.318750836265E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.6154048E+01 (-0.4404314E+01)
number of electron 1849.9999904 magnetization
augmentation part 96.3232734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7451
1.1593 1.1593 0.5442 0.5442 0.3184
free energy = -0.318134796656E+04 energy without entropy= -0.318137805473E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.1972989E+01 (-0.3041628E+01)
number of electron 1849.9999916 magnetization
augmentation part 96.4851639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8137
1.3845 1.3845 0.7090 0.7090 0.3817 0.3133
free energy = -0.317937497803E+04 energy without entropy= -0.317928565690E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.6714796E-01 (-0.2127704E+01)
number of electron 1849.9999915 magnetization
augmentation part 96.1874220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8169
1.5563 1.5563 0.7544 0.7544 0.4141 0.3413 0.3413
free energy = -0.317944212599E+04 energy without entropy= -0.317944527157E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.1532337E+01 (-0.1537986E+01)
number of electron 1849.9999920 magnetization
augmentation part 96.1061480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7806
1.6119 1.6119 0.7738 0.7738 0.4447 0.4447 0.2918 0.2918
free energy = -0.317790978869E+04 energy without entropy= -0.317802267116E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.1723601E+01 (-0.1085209E+01)
number of electron 1849.9999917 magnetization
augmentation part 95.9104281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7814
1.6816 1.6816 0.8026 0.8026 0.5944 0.5245 0.3516 0.3516 0.2423
free energy = -0.317618618731E+04 energy without entropy= -0.317617692171E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) : 0.1950301E+00 (-0.6016071E+00)
number of electron 1849.9999917 magnetization
augmentation part 95.8036647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7559
1.7178 1.7178 0.8411 0.8411 0.7210 0.4519 0.4519 0.2955 0.2955 0.2258
free energy = -0.317599115725E+04 energy without entropy= -0.317599332707E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) : 0.2192429E+00 (-0.3268464E+00)
number of electron 1849.9999917 magnetization
augmentation part 95.7473948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7613
1.8001 1.8001 0.8906 0.8906 0.6645 0.6645 0.4356 0.4356 0.2889 0.2889
0.2144
free energy = -0.317577191430E+04 energy without entropy= -0.317576506886E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) : 0.6351695E-01 (-0.3949061E-01)
number of electron 1849.9999916 magnetization
augmentation part 95.7055696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7791
1.8904 1.8904 0.8623 0.8623 0.8835 0.8835 0.4307 0.4307 0.4320 0.2848
0.2848 0.2143
free energy = -0.317570839735E+04 energy without entropy= -0.317568054554E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) : 0.1215137E-01 (-0.3259402E-01)
number of electron 1849.9999916 magnetization
augmentation part 95.6880330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7957
2.1300 1.8978 1.0401 1.0401 0.8425 0.8425 0.5304 0.5304 0.3582 0.3582
0.2808 0.2808 0.2121
free energy = -0.317569624598E+04 energy without entropy= -0.317562654038E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.6976414E-02 (-0.2842047E-01)
number of electron 1849.9999916 magnetization
augmentation part 95.6962362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7909
2.3939 1.8137 1.1449 0.8750 0.8750 0.9221 0.5987 0.5987 0.3881 0.3881
0.3237 0.2701 0.2701 0.2111
free energy = -0.317568926956E+04 energy without entropy= -0.317568062486E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.1146678E-01 (-0.8838721E-02)
number of electron 1849.9999916 magnetization
augmentation part 95.7131720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7895
2.3948 1.9547 1.0773 1.0773 0.8426 0.8426 0.7949 0.5415 0.5415 0.3691
0.3691 0.2119 0.2949 0.2652 0.2652
free energy = -0.317567780279E+04 energy without entropy= -0.317564090494E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 2808
total energy-change (2. order) : 0.1184092E-02 (-0.3107355E-02)
number of electron 1849.9999916 magnetization
augmentation part 95.7033040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7910
2.4417 2.0128 1.1403 1.1403 0.8401 0.8401 0.9033 0.6282 0.4912 0.4912
0.3481 0.3481 0.2121 0.2812 0.2686 0.2686
free energy = -0.317567661870E+04 energy without entropy= -0.317563942445E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.5409648E-03 (-0.1320841E-02)
number of electron 1849.9999916 magnetization
augmentation part 95.7047669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7988
2.3748 2.2113 1.2500 1.2500 0.8662 0.8662 0.7701 0.7701 0.5080 0.5015
0.5015 0.3474 0.3474 0.2750 0.2750 0.2122 0.2521
free energy = -0.317567715966E+04 energy without entropy= -0.317564576010E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.1261043E-02 (-0.5188629E-03)
number of electron 1849.9999916 magnetization
augmentation part 95.7028075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8046
2.5171 2.1811 1.2620 1.2620 0.8537 0.8537 0.9170 0.9170 0.6555 0.5021
0.5021 0.3561 0.3561 0.3416 0.2123 0.2718 0.2718 0.2501
free energy = -0.317567842070E+04 energy without entropy= -0.317564514989E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) :-0.1466143E-02 (-0.3903846E-03)
number of electron 1849.9999916 magnetization
augmentation part 95.7004312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8157
2.6630 2.1644 1.6278 1.1750 1.0749 0.8562 0.8562 0.7983 0.7983 0.5260
0.5260 0.4113 0.3497 0.3497 0.3182 0.2123 0.2705 0.2705 0.2504
free energy = -0.317567988685E+04 energy without entropy= -0.317564882665E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) :-0.1466854E-02 (-0.2439160E-03)
number of electron 1849.9999916 magnetization
augmentation part 95.6998984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
2.8147 2.2679 1.7107 1.3170 0.8717 0.8717 0.9687 0.8463 0.8463 0.6708
0.5055 0.5055 0.3759 0.3495 0.3495 0.2123 0.3039 0.2695 0.2695 0.2496
free energy = -0.317568135370E+04 energy without entropy= -0.317564983636E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) :-0.1447784E-02 (-0.1244809E-03)
number of electron 1849.9999916 magnetization
augmentation part 95.7005386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8542
3.0442 2.4895 1.6367 1.6367 1.0194 1.0194 0.8665 0.8665 0.7603 0.6396
0.6396 0.4846 0.4846 0.3745 0.3451 0.3451 0.2123 0.2702 0.2702 0.2829
0.2504
free energy = -0.317568280149E+04 energy without entropy= -0.317565261230E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.1493948E-02 (-0.6465856E-04)
number of electron 1849.9999916 magnetization
augmentation part 95.7009423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8907
3.5151 2.6146 1.7786 1.7786 1.1142 1.1142 0.8630 0.8630 0.7259 0.7259
0.7067 0.5020 0.5020 0.4603 0.3513 0.3513 0.3402 0.2123 0.2698 0.2698
0.2862 0.2503
free energy = -0.317568429543E+04 energy without entropy= -0.317565374439E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) :-0.1117409E-02 (-0.5474400E-04)
number of electron 1849.9999916 magnetization
augmentation part 95.7010178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
4.0678 2.5413 1.8832 1.8832 1.1190 1.1190 0.8692 0.8692 0.8152 0.7476
0.7476 0.5196 0.5196 0.4285 0.4285 0.3470 0.3470 0.2123 0.2696 0.2696
0.3122 0.2905 0.2499
free energy = -0.317568541284E+04 energy without entropy= -0.317565457193E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) :-0.4585587E-03 (-0.2496034E-04)
number of electron 1849.9999916 magnetization
augmentation part 95.7013693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
4.5134 2.5349 1.8723 1.8723 1.1853 1.1853 0.8744 0.8744 0.8453 0.8453
0.6850 0.6850 0.5185 0.5185 0.4436 0.3770 0.3449 0.3449 0.2123 0.2698
0.2698 0.2500 0.2894 0.2894
free energy = -0.317568587140E+04 energy without entropy= -0.317565548560E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 2744
total energy-change (2. order) :-0.3188390E-03 (-0.7289612E-05)
number of electron 1849.9999916 magnetization
augmentation part 95.7004443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
4.9957 2.5258 2.2114 1.5277 1.5277 1.0747 1.0051 1.0051 0.8719 0.8719
0.7548 0.7548 0.5299 0.5299 0.5219 0.4432 0.3735 0.3447 0.3447 0.2123
0.2698 0.2698 0.2500 0.2861 0.2861
free energy = -0.317568619024E+04 energy without entropy= -0.317565566212E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.2537926E-03 (-0.2977911E-05)
number of electron 1849.9999916 magnetization
augmentation part 95.7001475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
5.3660 2.5751 2.3020 1.6681 1.6681 1.0633 1.0633 0.8739 0.8739 0.8943
0.8026 0.8026 0.7150 0.5282 0.5282 0.4498 0.4498 0.3710 0.3447 0.3447
0.2123 0.2698 0.2698 0.2500 0.2858 0.2858
free energy = -0.317568644403E+04 energy without entropy= -0.317565615287E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1377721E-03 (-0.1260345E-05)
number of electron 1849.9999916 magnetization
augmentation part 95.7000532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9922
5.6716 2.7472 2.3552 1.9785 1.2691 1.2691 1.1418 0.9837 0.9837 0.8736
0.8736 0.7542 0.7542 0.6104 0.5191 0.5191 0.4285 0.4285 0.3635 0.3452
0.3452 0.2123 0.2698 0.2698 0.2500 0.2858 0.2858
free energy = -0.317568658180E+04 energy without entropy= -0.317565608353E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.8979642E-04 (-0.9361474E-06)
number of electron 1849.9999916 magnetization
augmentation part 95.7003014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0122
5.9146 3.0059 2.2390 2.2390 1.3749 1.3749 1.0823 1.0823 0.8741 0.8741
0.9202 0.9202 0.7004 0.7004 0.5241 0.5241 0.5258 0.4206 0.4206 0.3608
0.3452 0.3452 0.2123 0.2698 0.2698 0.2500 0.2857 0.2857
free energy = -0.317568667160E+04 energy without entropy= -0.317565621280E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5238615E-04 (-0.4891396E-06)
number of electron 1849.9999916 magnetization
augmentation part 95.7002885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0340
6.1441 3.2111 2.2899 2.2899 1.4987 1.4987 1.1177 1.1177 0.8744 0.8744
0.9579 0.9579 0.7333 0.7333 0.6860 0.5222 0.5222 0.4951 0.4183 0.4183
0.3605 0.3451 0.3451 0.2123 0.2698 0.2698 0.2500 0.2858 0.2858
free energy = -0.317568672399E+04 energy without entropy= -0.317565622754E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3410576E-04 (-0.3148436E-06)
number of electron 1849.9999916 magnetization
augmentation part 95.7003029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
6.3721 3.4591 2.4599 2.2147 1.8435 1.2408 1.2408 1.0675 1.0675 1.0917
0.8733 0.8733 0.7961 0.7961 0.6378 0.6378 0.5176 0.5176 0.4443 0.4267
0.4267 0.3605 0.3451 0.3451 0.2123 0.2698 0.2698 0.2500 0.2857 0.2857
free energy = -0.317568675809E+04 energy without entropy= -0.317565621291E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1654857E-04 (-0.1964879E-06)
number of electron 1849.9999916 magnetization
augmentation part 95.7002438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
6.5572 3.8126 2.6297 2.2519 1.9402 1.2983 1.1858 1.1858 1.2048 0.8742
0.8742 0.9415 0.9415 0.7242 0.7242 0.7239 0.5629 0.5176 0.5176 0.4307
0.4307 0.4106 0.3602 0.3451 0.3451 0.2123 0.2698 0.2698 0.2500 0.2857
0.2857
free energy = -0.317568677464E+04 energy without entropy= -0.317565625113E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 33) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.8071191E-05 (-0.1107417E-06)
number of electron 1849.9999916 magnetization
augmentation part 95.7002438 magnetization
free energy = -0.317568678271E+04 energy without entropy= -0.317565624836E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7089 0.7215 0.7167
(the norm of the test charge is 1.0000)
1 -55.7568 2 -54.9735 3 -55.3820 4 -55.0428 5 -58.5013
6 -55.4314 7 -60.0101 8 -58.4645 9 -55.8026 10 -53.2531
11 -53.7164 12 -54.3684 13 -54.1508 14 -54.0350 15 -54.8026
16 -54.7296 17 -54.4406 18 -54.5171 19 -54.5073 20 -54.8947
21 -56.1553 22 -56.9563 23 -55.0337 24 -55.2393 25 -55.5356
26 -55.3021 27 -55.1121 28 -53.9697 29 -54.2867 30 -60.2108
31 -55.9993 32 -55.9070 33 -56.0930 34 -54.4599 35 -54.8542
36 -54.6070 37 -56.4259 38 -57.1103 39 -55.7007 40 -55.6019
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51 -56.5145 52 -55.7553 53 -55.1533 54 -55.6695 55 -54.3757
56 -54.9112 57 -60.6916 58 -60.3604 59 -54.5531 60 -54.3199
61 -54.5477 62 -54.4959 63 -55.2015 64 -54.5188 65 -59.4793
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81 -55.0080 82 -55.9057 83 -56.1091 84 -55.4065 85 -56.2321
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91 -54.3069 92 -54.5937 93 -54.8214 94 -54.8453 95 -56.2901
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126 -55.1896 127 -55.7640 128 -55.1128 129 -54.9762 130 -55.2492
131 -55.1980 132 -54.8748 133 -54.4444 134 -54.4482 135 -54.6223
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161 -55.7956 162 -55.1514 163 -55.0145 164 -55.5632 165 -55.5320
166 -56.6516 167 -56.6243 168 -55.1704 169 -54.8666 170 -55.3479
171 -54.8741 172 -54.9131 173 -61.9953 174 -58.6246 175 -54.9017
176 -55.2854 177 -55.1342 178 -55.0826 179 -56.7395 180 -54.9845
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186 -55.0101 187 -54.7851 188 -54.9350 189 -55.0101 190 -54.8968
191 -54.6079 192 -54.4278 193 -54.5525 194 -54.6097 195 -56.4809
196 -57.2273 197 -55.5404 198 -55.5181 199 -55.4156 200 -55.8309
201 -55.6012 202 -54.3247 203 -54.0548 204 -58.9329 205 -58.9104
206 -56.0472 207 -54.7446 208 -54.9415 209 -54.9800 210 -55.4151
211 -54.5295 212 -60.6037 213 -55.1679 214 -55.7213 215 -54.4038
216 -54.8389 217 -55.9761 218 -57.1575 219 -56.3333 220 -55.8210
221 -54.5336 222 -55.2340 223 -55.4004 224 -57.3108 225 -56.4913
226 -54.7780 227 -54.2111 228 -54.9719 229 -54.6174 230 -53.9805
231 -57.8355 232 -60.4132 233 -54.6209 234 -54.7972 235 -54.9832
236 -55.4927 237 -56.4507 238 -54.7400 239 -57.9210 240 -56.3977
241 -56.3292 242 -54.9468 243 -54.6121 244 -54.9232 245 -54.7939
246 -54.9446 247 -55.5460 248 -55.2885 249 -54.5279 250 -55.0901
251 -54.8377 252 -54.8736 253 -55.8413 254 -56.0833 255 -54.4875
256 -54.7241 257 -54.7434 258 -54.8752 259 -54.9510 260 -55.1203
261 -53.9892 262 -57.8963 263 -56.6200 264 -55.7009 265 -55.0950
266 -54.5848 267 -54.7504 268 -54.5681 269 -56.1417 270 -56.7824
271 -54.9596 272 -55.1203 273 -55.2671 274 -55.3970 275 -55.6375
276 -57.0510 277 -55.3132 278 -54.3727 279 -54.2633 280 -54.9426
281 -54.8819 282 -56.4193 283 -56.0128 284 -54.7406 285 -54.2476
286 -54.5995 287 -54.4412 288 -54.3438 289 -61.1766 290 -61.0134
291 -39.3626 292 -38.1370 293 -38.5865 294 -36.6317 295 -36.8620
296 -36.6711 297 -37.1448 298 -37.1779 299 -37.0024 300 -37.1812
301 -39.6343 302 -37.9011 303 -37.4435 304 -38.1842 305 -38.3706
306 -37.7009 307 -40.6586 308 -38.0082 309 -38.3128 310 -37.9416
311 -38.6355 312 -38.7205 313 -36.3293 314 -39.0845 315 -38.2757
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556 -83.2862 557 -84.1611 558 -80.1813 559 -84.2037 560 -84.0745
E-fermi : 0.4346 XC(G=0): -6.9237 alpha+bet : -5.8855
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -31.7644 2.00000
3 -31.2231 2.00000
4 -31.2137 2.00000
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148 -15.2198 2.00000
149 -15.2051 2.00000
150 -15.1326 2.00000
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167 -14.3762 2.00000
168 -14.3357 2.00000
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170 -14.3189 2.00000
171 -14.2713 2.00000
172 -14.2237 2.00000
173 -14.2145 2.00000
174 -14.1985 2.00000
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176 -14.1365 2.00000
177 -14.1212 2.00000
178 -14.0992 2.00000
179 -14.0907 2.00000
180 -14.0604 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2256.59617 2256.59617 2256.59617
Ewald -4932.30920 52991.15376 21627.87419 7158.63337 4272.81678-14891.08271
Hartree 22959.13209 79182.03930 47350.55480 7648.39096 3590.88313-10795.42456
E(xc) -7534.35375 -7532.84978 -7524.55563 -5.32568 3.70296 -16.67843
Local -40707.88947************-91400.47927-14899.89550 -7834.62325 24983.79777
n-local -3737.03602 -3723.72609 -3725.25057 -5.43379 -0.23898 16.99718
augment 710.73147 717.16979 710.58651 4.68978 3.12559 19.03149
Kinetic 31300.25827 31271.06641 31135.24517 176.40927 -83.18376 380.17618
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 315.1295514 355.0704622 430.5713696 77.4684106 -47.5175307 -303.1830825
in kB 74.0833144 83.4729608 101.2223513 18.2119277 -11.1708221 -71.2748377
external PRESSURE = 86.2595422 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6815.21
direct lattice vectors reciprocal lattice vectors
18.987098569 0.128242183 0.181935458 0.052674585 -0.000357158 -0.000504243
0.128242183 18.896961509 0.011715876 -0.000357158 0.052921002 -0.000029217
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length of vectors
18.988403268 18.897400287 18.998032222 0.052678209 0.052922216 0.052646724
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.173E+03 0.143E+03 0.101E+03 0.546E-11 0.148E-11 -.103E-10 0.173E+03 -.143E+03 -.101E+03 -.313E-02 0.205E-01 0.131E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.23980 10.91142 10.73786 -5.674689 8.042232 -0.500913
5.53945 10.89032 10.70085 4.327834 1.508741 -0.680388
4.69178 12.03392 10.75862 7.026663 4.320790 -0.387016
7.80713 12.37490 10.67884 2.751703 -7.856345 0.357595
7.24487 13.53231 10.49558 -9.458440 4.664691 3.356935
5.46969 13.54991 10.54570 1.044667 -6.295511 0.902803
5.02900 9.38755 11.10020 86.765494 14.962695 -13.882128
7.77625 9.58803 10.82885 -37.358334 10.212793 1.312497
7.35907 15.68236 11.98196 -0.125824 25.626738 -24.531910
7.32262 15.25314 12.92661 -1.370252 -12.434765 44.164043
6.88096 16.09386 14.12307 0.469061 -0.545259 0.825624
7.14579 17.39579 11.84818 5.869353 -33.631855 -46.252513
7.09908 18.00629 12.63330 -3.826416 32.238660 42.264859
6.73830 17.44420 13.99795 0.874974 0.402553 0.472647
6.32547 18.39597 15.16393 0.531857 -0.837276 -0.095329
6.41070 0.97964 14.78495 0.648943 2.990527 -0.009922
7.08385 1.92631 15.70143 -0.323078 -1.674620 -0.585437
7.39109 3.27215 15.31612 1.180807 -0.040937 1.716735
6.02764 1.59802 13.46026 -0.252089 -4.181521 2.193420
6.46474 2.80360 13.05378 0.942435 5.843151 6.891533
7.09971 3.85199 14.08674 -1.133755 -4.373513 0.127975
6.94862 6.11800 14.99290 1.542712 3.118395 -0.709141
6.46033 5.64666 16.16135 -2.384165 -2.139933 4.693074
6.38486 6.28270 17.45360 0.987972 2.292888 -2.126889
7.38707 7.63617 14.97201 -0.620452 0.186215 3.401994
7.43642 8.49885 16.29351 -3.500257 -8.999083 -2.626245
6.86877 7.73945 17.58271 1.565880 -8.866096 -17.589741
7.16332 17.99252 16.45712 0.563067 0.434342 0.551633
4.84228 18.11433 15.40838 -2.052203 0.254874 0.817195
7.96233 9.86205 16.48513 -35.540800 -100.802560 56.487793
6.77585 8.29241 18.61263 -1.597999 8.544561 21.664315
7.62173 11.66371 -0.07049 -3.897028 -2.412205 3.339557
6.98400 11.58172 1.43196 2.413317 -1.687540 -0.319138
7.81100 12.32672 2.49748 -0.934116 0.460245 -3.305043
8.64410 12.54557 18.50604 0.455368 5.067686 11.902654
9.03955 13.54328 0.66247 -2.676988 -3.796030 1.421606
8.88416 13.17858 2.15790 -1.811161 0.241876 -3.337635
9.04988 13.75198 4.42837 26.713135 10.002791 -19.027302
8.22488 13.67381 5.10423 -26.228652 -6.420143 19.611780
7.62147 14.50272 6.32463 -12.880989 -28.909108 -14.471980
9.68206 15.35683 5.01049 1.280207 1.277755 -1.730462
8.88416 16.04971 6.07959 3.762574 2.672320 -0.695087
7.96050 15.33666 6.90667 10.064710 27.506002 14.313644
7.75176 16.18775 8.30868 -0.622747 1.683384 1.061215
7.33422 17.65995 8.30721 0.769756 -1.110235 -2.939346
6.45996 18.24890 9.32276 -1.858432 -135.902778 -24.651879
6.35019 0.16843 9.46302 -0.979206 142.621662 26.170977
7.63118 18.58970 7.33067 2.097358 -3.950643 -2.309894
7.43108 1.10758 7.37431 9.430461 -3.153414 -27.694579
7.05755 1.27624 8.35764 -12.738094 5.465144 30.818301
5.91374 3.72688 10.02595 0.665395 3.354420 1.256624
4.62450 3.62919 10.78920 37.703995 -31.151746 -49.666682
4.09991 4.05159 11.45903 -33.563420 31.037840 48.952960
6.63264 4.60528 10.96546 4.203589 0.867621 -3.010626
5.77883 5.66364 11.58274 23.260309 9.038371 -10.050772
4.88990 5.25297 12.08358 -24.150879 -7.823080 12.643840
6.58357 15.59511 8.95504 -2.293234 0.857927 0.744855
9.13296 15.99543 9.48445 3.668147 -2.355537 -0.909427
9.13917 6.77182 11.66758 15.625447 8.374773 2.146366
10.12114 7.34791 10.36703 -2.973656 -2.612916 1.254111
9.57992 7.02793 9.02579 9.689541 4.395373 2.824769
8.27648 6.37044 11.04915 -17.653906 -9.591039 -5.862432
7.68614 6.10679 9.75182 2.610428 -1.315999 3.253195
8.51635 6.37083 8.69363 -4.510293 -2.652180 -3.099654
11.42502 7.92824 11.07938 -78.097961 -34.318579 46.768741
9.66291 7.00296 12.97532 13.537219 10.536940 -33.566871
5.73932 4.69895 7.61560 0.352103 0.224064 0.223886
7.07157 3.98054 6.91947 -8.221453 0.869109 -0.485808
6.71384 3.50937 5.67500 -0.302691 -1.687273 -2.408928
4.27279 4.28343 6.76272 -1.095641 1.172340 2.250258
4.31398 3.94832 5.39459 -10.790433 2.336052 4.402253
5.36682 3.52749 4.94576 9.625635 -3.127489 -6.144637
5.21416 3.16577 3.40779 1.582453 -1.007857 -0.794836
3.80301 3.50909 2.80371 -2.677166 0.532290 -1.242578
2.76655 2.50091 2.41161 1.671704 0.064822 0.773967
1.51092 2.83078 1.79443 -1.131515 -0.614874 -0.343087
3.35430 4.89727 2.52768 0.785099 -0.192744 0.416887
2.08065 5.23655 1.92992 -1.054574 -0.604533 -0.584082
1.08488 4.17940 1.51939 2.165764 -0.030678 -0.266580
18.71596 4.18157 18.64662 2.863459 0.134333 -0.318950
1.10359 4.14607 17.69988 -6.582151 5.010713 10.853455
1.30941 3.63167 16.68095 1.143329 -6.896591 -12.241722
17.51607 3.68908 18.05490 -0.899233 -0.622228 -1.085460
17.08303 2.95064 16.58861 7.690254 1.744015 -0.660678
18.10671 2.80324 15.63334 3.910220 0.829307 -0.620242
5.48912 1.60346 3.21357 -0.148185 -0.560396 -0.454499
6.35338 3.96198 2.62822 0.357370 0.168436 -0.668793
16.03810 2.35857 15.83727 81.647851 7.041376 -16.678710
18.20772 2.00909 14.37700 -0.947188 -1.997202 -1.249800
16.15656 1.06219 13.28787 -3.043087 -1.418270 -0.608049
16.70083 0.60895 11.99073 0.288739 0.838866 0.977673
16.05883 18.89231 10.98094 -1.525845 -0.981487 -1.381767
14.63764 0.71229 13.42956 2.363295 -0.268643 -2.014913
14.01320 18.89165 12.35871 0.527509 0.188926 0.055979
14.60681 18.46784 11.05818 2.375423 1.591946 2.367571
14.45801 16.99030 9.04285 2.595885 -2.167985 -2.648413
15.95019 16.69195 8.99888 -3.209213 2.218037 3.441066
16.57151 16.09574 7.96724 2.445511 -1.945408 -2.684330
13.72589 16.31947 7.86889 0.412243 1.211260 2.095627
14.42576 15.63196 6.83418 1.533958 -0.007861 -0.018498
15.92647 15.55896 6.78813 -2.734427 0.353175 0.202463
16.59380 14.93349 5.50840 1.099976 -0.792946 -0.550059
15.83994 15.14776 4.09443 0.023028 0.256542 0.801041
16.10321 14.55143 2.82833 1.976109 -1.552493 0.926572
15.37479 14.82314 1.69715 -1.249956 0.272193 -2.490855
14.84230 16.07902 4.03842 -2.861829 2.399787 -0.550167
14.02050 16.39292 2.77099 0.965056 0.375815 1.710851
14.22029 15.76496 1.55474 3.458974 -1.249397 1.032483
14.29795 16.12142 18.08058 2.889800 0.230396 -2.981425
15.66800 16.73069 17.90777 -1.027890 0.038450 0.267461
16.39437 16.70072 16.64011 -1.121844 0.160183 0.246753
13.75799 15.44087 16.83502 0.599447 1.260157 1.087604
14.50589 15.42138 15.56348 -0.397973 0.772894 1.153913
15.80735 16.04718 15.48368 -0.433446 0.504438 0.338963
18.11734 15.59103 5.33470 -5.006386 -2.303811 1.468110
16.79389 13.24811 5.75608 -0.313180 4.646891 -0.053451
7.11485 9.77782 8.37242 -5.822985 15.578602 0.757738
7.87199 10.73169 7.52778 -2.008893 2.335194 2.763058
7.41193 12.03153 7.57103 2.388232 -0.249283 -2.335696
5.50346 10.52380 8.88138 2.218902 -4.762904 3.784741
5.22866 11.83836 8.54867 -10.963278 -5.541642 4.810451
5.99734 12.41354 7.87133 10.637299 10.602803 -7.840705
9.11332 10.09134 6.86261 -62.142862 -26.134524 49.064589
7.36521 8.60897 8.30084 3.237221 -11.355894 -0.591452
3.65552 13.89692 8.90666 -1.340058 -1.920919 4.084699
3.91780 14.18060 7.67439 0.820856 8.024448 -5.271960
3.64038 15.69293 7.21612 -1.758024 -0.636074 3.562219
2.81244 14.76200 9.87167 2.167958 -0.203919 -4.002496
2.42546 16.05887 9.39159 -1.366414 -1.539099 4.334726
2.70947 16.71823 8.29050 3.139926 -1.971046 -8.825003
1.96591 17.97344 7.51015 1.359649 -2.743097 -2.368377
1.41065 18.58933 8.63139 -3.500153 8.168051 3.127288
0.08838 0.94467 8.22884 3.151098 -2.248904 0.284786
18.81122 2.07578 9.32174 0.646535 -1.503841 0.896772
1.89154 18.84557 9.97447 0.501633 -3.630102 -3.039588
1.25984 0.83865 10.87052 -1.825562 1.734579 2.778192
0.39179 1.93230 10.52686 -2.588542 0.507364 -3.801413
18.42357 4.56301 10.87967 2.159460 -4.209264 -2.851394
0.13374 4.76674 9.51396 1.462245 -2.519385 -1.539739
18.90725 5.92367 8.85330 -3.774957 4.564560 -1.234780
17.60282 5.39816 11.44070 -5.746008 5.657553 1.493191
17.08641 6.68585 10.63568 2.843593 -1.977406 -3.367961
17.74505 6.92485 9.19965 0.099804 -2.907970 3.547926
0.61280 17.75615 6.54289 3.398348 -5.714096 -0.188038
3.11785 18.64823 6.54839 -0.895173 -0.864627 0.076078
15.93638 7.75391 11.00804 40.899684 -10.933443 -63.876524
17.13433 8.18197 8.34402 -18.710921 -28.951739 68.325532
14.91203 9.56695 9.14785 -0.805237 0.578930 1.349972
14.68254 10.22469 7.80291 0.667609 -1.110384 1.053742
13.50935 10.95120 7.46595 -1.070466 0.308009 0.189660
13.94955 10.02441 10.20167 -0.812515 0.724161 -3.785348
12.65884 10.80580 9.76895 1.759108 -1.046028 0.728840
12.37701 11.19518 8.41588 3.317888 -0.418167 0.271180
11.04949 13.08127 7.44233 7.314175 -2.654522 -5.207359
11.93842 13.57294 6.14967 1.762026 -17.510703 9.658397
11.85973 14.57857 5.58354 -0.343264 17.103398 -9.797005
10.30109 14.04942 7.71046 -6.942189 -0.659470 5.159176
10.18819 15.29305 7.34328 1.917410 8.051868 -5.290752
10.96774 15.79657 5.88342 -2.098016 -2.724298 1.856466
10.93307 17.59339 5.09690 -6.169872 -12.269449 -1.943486
10.70560 18.52571 5.88629 0.315543 9.221146 5.645535
11.07296 0.83603 5.29031 0.293988 0.273990 0.067792
10.81239 2.04537 5.82864 0.391819 2.549012 0.001269
10.15812 18.68284 7.20048 -0.818233 1.461769 2.164475
9.71891 1.14319 7.81275 2.061948 -1.180980 -1.604527
10.07233 2.30638 7.02711 0.202919 -1.079052 0.125012
9.51082 4.64569 6.32805 0.902541 1.356886 -3.012778
10.52322 4.89770 5.35663 0.597307 -0.318684 0.531523
10.33710 5.71577 4.14785 0.995742 -0.698774 0.545799
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0.54514 8.06980 14.53718 -0.014562 0.787446 1.046421
17.16272 8.98555 15.15906 1.334758 0.694907 0.655898
18.82888 11.54937 18.51645 -0.344453 -0.630952 -0.472896
2.23353 10.62383 17.78859 -1.697435 -0.658910 -0.907796
6.64745 11.57185 17.57381 -2.091165 -0.840257 0.075295
4.93140 11.02121 15.99889 -0.665812 -1.308653 0.744815
3.16558 7.79827 18.51228 0.703651 0.358441 -0.886284
4.64468 8.35355 1.31181 -0.289186 -1.423214 2.024496
11.01547 7.46172 17.92568 -1.207328 1.470459 0.469767
8.59598 7.59227 18.84098 2.613653 1.507621 0.599034
9.35743 11.78207 1.13379 0.915006 -3.338355 -0.189679
17.40493 12.28475 15.21371 -1.236080 1.118005 0.851239
15.31938 10.99393 15.69549 1.365950 2.426620 0.894303
14.27525 13.83452 18.97849 1.872235 -0.757722 -1.642809
16.49779 15.13469 18.47176 0.026517 -2.759630 -1.354621
2.11153 11.23948 14.25862 -0.542068 2.580977 1.207131
18.92775 12.16272 15.42795 2.359308 1.175330 -0.110997
2.01745 15.76291 16.74075 -0.210106 -1.367922 -0.946604
4.23977 14.96038 15.73700 -2.103549 -0.895154 -0.258162
9.41725 12.27737 13.88025 -1.619063 1.388106 -0.010118
7.17947 11.91210 13.04092 0.630124 -0.006651 0.282752
5.38525 13.77621 16.63977 1.788331 -0.543454 -0.533216
7.78766 14.08142 17.62565 -0.887295 -0.273349 -2.304132
11.11713 9.80849 13.05862 0.995161 1.332904 0.161600
9.64490 10.97705 14.72679 3.423864 0.527419 0.194428
13.11754 13.56203 16.01899 -0.673552 -1.113804 -0.959754
14.63793 12.34631 14.36208 -2.143047 -0.314227 0.160031
2.64316 6.73914 16.93018 0.335433 0.344500 -1.001727
3.95647 6.69877 15.61586 -1.246581 0.620176 0.382758
4.31952 8.61973 14.04305 -3.667460 0.497052 0.455765
2.15435 6.71545 15.15626 1.246123 0.994826 1.418406
3.01298 10.17053 14.30668 -0.004613 -3.600284 0.376385
2.57305 8.73211 13.60705 -8.988391 -4.127731 -14.311611
13.63553 10.43230 12.88140 -0.105835 0.502896 0.564243
10.25701 6.67759 15.05685 4.110004 1.589068 1.502192
6.36280 8.87048 11.03585 0.174409 -8.592280 1.186219
8.09421 10.04372 17.61838 0.331585 0.446325 27.819784
10.93107 7.68145 12.53994 4.096249 2.046424 4.871415
16.88528 1.79453 14.38720 -2.762815 -2.764635 -4.198602
8.70358 8.78844 7.39010 2.230974 -7.075227 -0.846449
16.02913 8.51168 9.51151 -3.594540 4.171291 -1.732339
2.82600 3.99419 14.18563 -51.821579 -53.246745 55.670455
2.02951 18.09794 0.09735 -1.008510 1.921858 -4.567193
11.50427 7.08456 15.48652 -6.906026 -4.724858 -1.242488
13.25400 11.44555 18.05627 1.342075 1.471968 -0.251370
4.15975 9.30443 11.25515 -83.702946 -11.744259 16.030613
8.74886 9.40555 10.78180 36.841181 -9.728945 -0.670332
7.39684 14.87253 11.16558 3.489335 -11.167210 -20.664740
7.14688 5.19966 13.95531 0.283118 1.763747 -0.518717
6.71548 7.74794 1.09324 -0.267002 0.638345 -6.455318
8.19374 10.52042 16.03135 35.278066 103.522702 -80.684388
9.69476 13.70075 3.18187 -1.375792 -1.525622 0.568641
7.18547 3.55706 8.53377 -0.918677 -5.988079 5.171693
12.10232 8.22268 10.62070 76.746818 32.969763 -47.403121
9.36521 6.72330 13.89239 -10.292917 -10.200098 32.335941
5.91585 5.20400 9.10951 -1.651351 -3.228812 -1.059288
18.80939 4.58178 0.97413 -0.289032 0.205921 1.429697
0.05160 1.03848 13.02162 -2.131072 3.510489 5.322506
15.18296 2.29505 16.03862 -86.457354 -7.805114 17.382458
13.86199 17.74919 10.03793 0.625671 0.373895 0.704251
13.53105 16.03577 0.35821 -0.196890 -0.122107 0.222942
9.77409 10.38630 6.33875 60.857251 26.228989 -48.267542
6.67339 7.52463 8.66252 1.064086 3.833102 -1.496631
3.85590 12.39042 8.93031 0.464881 -0.554523 -0.211358
18.69335 3.16072 11.44312 -0.404015 -0.146822 0.127816
17.37753 8.50235 7.53245 18.039743 26.768761 -64.939359
15.47379 7.85512 11.77838 -38.597896 9.668812 61.665724
11.17940 11.88686 8.06795 0.126774 -0.378727 0.700075
9.66874 3.63788 7.39616 0.406218 0.597882 -1.527193
4.57573 4.16054 13.46224 4.494868 -0.693607 2.508158
18.69981 5.11879 15.32988 4.192754 -3.534565 -0.837090
18.75761 8.96893 12.17769 -0.531138 1.106806 -0.415318
2.07959 15.95006 5.61283 -2.111995 1.630826 3.883670
4.05689 16.70571 18.47065 28.962890 -16.076085 -34.247073
0.19455 0.13450 1.56850 -32.514033 22.531439 5.863644
1.25341 3.13556 13.72335 -67.318705 28.753923 90.982828
5.05242 8.99485 7.28242 -0.018831 8.505892 0.291740
12.57735 5.06371 15.73830 -0.480234 -63.451034 1.106967
10.89160 9.30327 15.53419 -12.624060 9.521008 0.288532
16.54588 10.33364 17.40220 1.574665 -0.476351 -0.132560
7.38978 9.84148 1.66244 2.357283 -0.125282 -5.337185
13.52982 8.94806 18.20262 3.517375 0.217829 0.178056
11.96524 13.20854 18.86425 -2.046174 38.477732 7.595536
18.40688 14.66992 16.49050 0.081597 -0.887839 0.666830
10.23010 13.14544 16.27088 0.063200 1.064545 0.630258
5.61655 15.68282 8.06672 0.982070 -0.662766 -2.625619
5.56364 16.01184 10.00500 2.009506 -0.142692 0.891101
7.18126 14.04082 8.96251 1.446693 1.122696 -0.194394
9.47934 16.75343 10.40050 -18.388877 3.635768 24.866058
9.92548 14.59633 9.84656 -1.785150 1.751234 2.740705
10.38072 16.66227 9.27227 16.124346 -1.599904 -22.026747
17.92382 16.87501 5.04758 0.085542 0.910221 -0.281551
18.80239 14.99967 4.39935 1.114237 -0.419127 -1.886617
18.73149 15.33921 6.52096 -0.444398 0.636985 -0.568780
17.42036 12.70537 4.72274 0.665316 -1.106600 -0.619774
17.50784 13.08113 6.88785 -0.092245 -0.775529 0.193437
15.57610 12.73560 5.86941 -0.791594 -0.956065 0.253553
12.66529 17.42130 4.77176 9.434868 -0.494780 0.291888
11.57680 18.21857 3.06315 0.743729 1.036485 -2.668509
11.57169 16.01833 3.09465 0.039332 2.037051 2.104827
8.85803 18.25627 3.37602 0.109291 2.289411 -1.036314
8.51329 16.07026 2.48035 0.362050 0.364803 0.798149
7.49494 17.27859 4.95971 1.690812 -0.206044 -0.801914
6.51535 2.41634 11.37721 3.442888 -6.569001 -7.975285
5.12300 1.96799 6.74249 -1.807373 -0.540117 3.912436
4.09759 0.85337 8.63640 0.239050 0.551573 -0.419503
2.80363 2.07535 6.53858 3.577103 5.392536 -15.559063
2.41168 1.91883 8.04734 -15.102179 -23.359544 17.722982
1.55481 3.80747 7.48307 -0.194680 -0.209554 -0.713090
5.45177 10.70852 14.45579 -6.496232 -5.693858 25.473355
5.69623 10.86986 13.04532 2.957720 1.585217 -27.507035
3.39245 11.01929 12.65790 1.146032 -0.309825 0.626862
6.14632 13.40312 12.50381 -3.423775 -0.723639 -1.897491
3.39817 13.74775 12.17642 -1.931345 -1.692952 -0.140510
4.70412 14.93947 13.10055 0.628857 4.340562 1.885507
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total drift: -0.017560 0.003050 0.008160
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
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free energy TOTEN = -3175.6867827125 eV
energy without entropy= -3175.6562483594 energy(sigma->0) = -3175.67660459
d Force =-0.2814174E+03[-0.130E+04, 0.734E+03] d Energy =-0.8480065E+02-0.197E+03
d Force = 0.8078732E+04[ 0.100E+04, 0.152E+05] d Ewald = 0.1057861E+05-0.250E+04
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Steepest descent step on ions:
trial-energy change: 84.800653 1 .order 210.445472 -778.387031 1199.277975
(g-gl).g = 0.778E+03 g.g = 0.778E+03 gl.gl = 0.000E+00
g(Force) = 0.702E+03 g(Stress)= 0.767E+02 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.48884 (harmonic = 0.39359) maximal distance =0.70623586
next E = -3465.417707 (d E =-204.93027)
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