vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.16 20:55:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Structure_OPT_ (C37N2O6H25)6 (P1)_PMDABAPP_2_3chains
PREC = Accurate
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
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
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06
0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06
1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06
1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06
0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06
1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.70 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06
0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06
1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05
1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Structure_OPT_ (C37N2O6H25)6 (P1)_PMDAB
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 0.563 0.757 0.087- 2 1.41 4 1.41 7 1.55
2 0.570 0.674 0.107- 1 1.41 3 1.41 8 1.56
3 0.619 0.619 0.061- 223 1.09 6 1.41 2 1.41
4 0.602 0.791 0.017- 224 1.09 1 1.41 5 1.41 392 1.76
5 0.652 0.737 0.972- 6 1.41 4 1.41 10 1.55
6 0.661 0.654 0.994- 5 1.41 3 1.41 9 1.55
7 0.508 0.801 0.151- 386 1.50 373 1.52 1 1.55
8 0.519 0.656 0.185- 385 1.50 373 1.53 2 1.56
9 0.722 0.612 0.934- 388 1.50 374 1.52 6 1.55
10 0.705 0.755 0.895- 387 1.50 374 1.52 5 1.55
11 0.814 0.665 0.805- 14 1.40 12 1.40 374 1.54
12 0.851 0.589 0.792- 226 1.09 11 1.40 13 1.41
13 0.911 0.579 0.731- 225 1.09 16 1.41 12 1.41
14 0.835 0.732 0.755- 227 1.09 11 1.40 15 1.41
15 0.895 0.722 0.693- 228 1.08 16 1.40 14 1.41
16 0.933 0.647 0.681- 15 1.40 13 1.41 389 1.52
17 0.987 0.563 0.565- 18 1.39 20 1.41 389 1.51
18 0.932 0.503 0.591- 230 1.08 17 1.39 19 1.39
19 0.923 0.431 0.547- 229 1.09 18 1.39 22 1.40
20 0.031 0.551 0.492- 231 1.09 21 1.40 17 1.41
21 0.021 0.479 0.447- 232 1.08 22 1.39 20 1.40
22 0.968 0.418 0.475- 21 1.39 19 1.40 23 1.53
23 0.958 0.337 0.429- 22 1.53 36 1.54 24 1.54 37 1.55
24 0.028 0.324 0.367- 27 1.39 25 1.41 23 1.54
25 0.015 0.331 0.283- 234 1.09 24 1.41 26 1.41
26 0.079 0.312 0.228- 233 1.09 29 1.40 25 1.41
27 0.104 0.302 0.397- 235 1.09 28 1.39 24 1.39
28 0.168 0.284 0.343- 236 1.09 27 1.39 29 1.40
29 0.155 0.288 0.259- 28 1.40 26 1.40 390 1.49
30 0.281 0.212 0.249- 33 1.40 31 1.40 390 1.49
31 0.249 0.152 0.303- 238 1.09 32 1.40 30 1.40
32 0.303 0.105 0.350- 237 1.09 31 1.40 35 1.40
33 0.365 0.222 0.241- 239 1.09 30 1.40 34 1.40
34 0.419 0.173 0.287- 240 1.09 33 1.40 35 1.40
35 0.387 0.115 0.342- 271 1.09 32 1.40 34 1.40
36 0.962 0.267 0.492- 242 1.09 243 1.09 241 1.09 23 1.54
37 0.873 0.338 0.386- 244 1.09 246 1.09 245 1.09 23 1.55
38 0.802 0.720 0.015- 41 1.40 39 1.40 44 1.54
39 0.864 0.745 0.960- 40 1.39 38 1.40 45 1.54
40 0.924 0.691 0.932- 247 1.09 39 1.39 43 1.39
41 0.794 0.639 0.041- 248 1.09 42 1.40 38 1.40
42 0.853 0.584 0.010- 41 1.40 43 1.40 47 1.54
43 0.916 0.610 0.958- 40 1.39 42 1.40 46 1.53
44 0.749 0.794 0.037- 392 1.50 375 1.52 38 1.54
45 0.855 0.837 0.941- 391 1.50 375 1.51 39 1.54
46 0.970 0.537 0.936- 394 1.50 376 1.51 43 1.53
47 0.860 0.491 0.026- 393 1.50 376 1.52 42 1.54
48 0.966 0.375 0.970- 49 1.40 51 1.40 376 1.52
49 0.037 0.360 0.925- 250 1.09 48 1.40 50 1.40
50 0.064 0.279 0.913- 249 1.09 49 1.40 53 1.40
51 0.923 0.310 0.007- 251 1.09 48 1.40 52 1.40
52 0.950 0.229 0.995- 252 1.09 51 1.40 53 1.40
53 0.020 0.214 0.948- 50 1.40 52 1.40 395 1.51
54 0.104 0.121 0.861- 57 1.40 55 1.40 395 1.51
55 0.072 0.125 0.782- 254 1.09 54 1.40 56 1.40
56 0.125 0.122 0.714- 253 1.08 59 1.40 55 1.40
57 0.188 0.111 0.872- 255 1.09 54 1.40 58 1.40
58 0.241 0.108 0.804- 256 1.09 59 1.40 57 1.40
59 0.209 0.113 0.725- 56 1.40 58 1.40 60 1.55
60 0.267 0.111 0.650- 74 1.53 61 1.54 73 1.54 59 1.55
61 0.267 0.025 0.612- 64 1.39 62 1.40 60 1.54
62 0.329 0.004 0.555- 258 1.09 61 1.40 63 1.41
63 0.328 0.927 0.517- 257 1.09 66 1.40 62 1.41
64 0.206 0.970 0.631- 259 1.09 61 1.39 65 1.40
65 0.204 0.893 0.593- 260 1.09 64 1.40 66 1.41
66 0.265 0.871 0.536- 63 1.40 65 1.41 396 1.52
67 0.322 0.777 0.425- 70 1.41 68 1.41 396 1.53
68 0.343 0.843 0.374- 262 1.09 67 1.41 69 1.42 383 1.72
69 0.394 0.830 0.305- 261 1.09 72 1.41 68 1.42 187 1.82
70 0.355 0.699 0.409- 263 1.09 67 1.41 71 1.41 415 1.72
71 0.406 0.686 0.340- 264 1.09 72 1.40 70 1.41
72 0.426 0.751 0.288- 71 1.40 69 1.41 373 1.55
73 0.238 0.173 0.586- 266 1.08 267 1.09 265 1.09 60 1.54
74 0.354 0.133 0.679- 268 1.09 269 1.09 270 1.09 60 1.53 378 1.78
75 0.488 0.276 0.418- 78 1.40 76 1.40 81 1.55
76 0.539 0.207 0.413- 75 1.40 77 1.41 82 1.54
77 0.552 0.154 0.480- 273 1.09 80 1.40 76 1.41
78 0.447 0.297 0.490- 274 1.09 75 1.40 79 1.41
79 0.459 0.243 0.557- 80 1.41 78 1.41 84 1.54
80 0.510 0.174 0.552- 77 1.40 79 1.41 83 1.56
81 0.486 0.320 0.334- 398 1.50 377 1.52 75 1.55
82 0.575 0.201 0.326- 397 1.49 377 1.51 76 1.54
83 0.510 0.128 0.636- 400 1.50 378 1.52 80 1.56
84 0.421 0.248 0.644- 399 1.50 378 1.52 79 1.54
85 0.431 0.156 0.782- 88 1.39 86 1.40 378 1.53
86 0.458 0.084 0.818- 276 1.08 85 1.40 87 1.41
87 0.433 0.064 0.899- 275 1.08 90 1.41 86 1.41
88 0.381 0.210 0.825- 277 1.09 85 1.39 89 1.41
89 0.358 0.191 0.907- 278 1.09 90 1.40 88 1.41
90 0.385 0.119 0.944- 89 1.40 87 1.41 401 1.53
91 0.433 0.070 0.082- 92 1.40 94 1.41 401 1.52 417 1.62
92 0.502 0.038 0.043- 280 1.08 91 1.40 93 1.40 417 1.54
93 0.564 0.000 0.089- 279 1.09 96 1.38 92 1.40
94 0.430 0.072 0.168- 281 1.09 91 1.41 95 1.41
95 0.493 0.035 0.214- 282 1.09 96 1.41 94 1.41
96 0.559 0.997 0.173- 93 1.38 95 1.41 97 1.54
97 0.625 0.952 0.222- 98 1.53 96 1.54 111 1.54 110 1.54
98 0.590 0.929 0.306- 101 1.40 99 1.40 97 1.53
99 0.610 0.975 0.375- 284 1.09 98 1.40 100 1.40
100 0.573 0.958 0.450- 283 1.09 99 1.40 103 1.40
101 0.536 0.863 0.312- 285 1.09 102 1.40 98 1.40
102 0.497 0.846 0.387- 286 1.09 101 1.40 103 1.40
103 0.515 0.894 0.456- 102 1.40 100 1.40 402 1.51
104 0.453 0.787 0.542- 105 1.40 107 1.40 402 1.51
105 0.483 0.732 0.483- 288 1.09 104 1.40 106 1.40
106 0.463 0.648 0.488- 287 1.09 109 1.40 105 1.40
107 0.404 0.758 0.606- 289 1.09 104 1.40 108 1.40
108 0.384 0.674 0.611- 290 1.09 109 1.40 107 1.40
109 0.414 0.619 0.552- 321 1.09 108 1.40 106 1.40
110 0.650 0.874 0.175- 293 1.08 291 1.09 292 1.09 97 1.54
111 0.701 0.007 0.232- 295 1.08 294 1.09 296 1.09 97 1.54
112 0.046 0.852 0.042- 115 1.40 113 1.40 118 1.54
113 0.970 0.836 0.079- 114 1.40 112 1.40 119 1.53
114 0.960 0.773 0.136- 297 1.09 117 1.39 113 1.40
115 0.116 0.807 0.061- 298 1.09 112 1.40 116 1.41
116 0.106 0.746 0.121- 117 1.40 115 1.41 121 1.54
117 0.030 0.729 0.156- 114 1.39 116 1.40 120 1.54
118 0.037 0.924 0.982- 404 1.50 379 1.51 112 1.54
119 0.905 0.896 0.046- 403 1.50 379 1.51 113 1.53
120 0.038 0.657 0.217- 406 1.50 380 1.51 117 1.54
121 0.171 0.689 0.158- 405 1.49 380 1.52 116 1.54 219 1.62 220 1.71
122 0.166 0.565 0.273- 123 1.40 125 1.44 380 1.55 217 1.60 220 1.82
123 0.115 0.506 0.310- 300 1.09 122 1.40 124 1.41 410 1.78
124 0.149 0.442 0.356- 299 1.08 127 1.41 123 1.41 410 1.69
125 0.252 0.562 0.287- 301 1.09 126 1.40 122 1.44 155 1.61 381 1.67
126 0.286 0.497 0.333- 302 1.09 127 1.40 125 1.40 410 1.72
127 0.235 0.437 0.366- 126 1.40 124 1.41 407 1.51 410 1.64
128 0.267 0.381 0.504- 131 1.40 129 1.41 407 1.51
129 0.306 0.449 0.540- 304 1.09 128 1.41 130 1.41
130 0.305 0.459 0.625- 303 1.09 133 1.40 129 1.41
131 0.224 0.326 0.554- 305 1.09 128 1.40 132 1.40
132 0.223 0.336 0.639- 306 1.09 131 1.40 133 1.40
133 0.264 0.402 0.675- 130 1.40 132 1.40 134 1.55
134 0.264 0.413 0.769- 148 1.54 147 1.54 133 1.55 135 1.55
135 0.346 0.385 0.806- 138 1.39 136 1.40 134 1.55
136 0.347 0.326 0.869- 308 1.09 135 1.40 137 1.41
137 0.422 0.301 0.904- 307 1.09 136 1.41 140 1.42 382 1.68
138 0.419 0.419 0.778- 309 1.09 135 1.39 139 1.40
139 0.494 0.397 0.815- 310 1.09 138 1.40 140 1.41 412 1.56
140 0.496 0.340 0.880- 139 1.41 137 1.42 412 1.55 408 1.56 157 1.57
141 0.575 0.312 0.015- 142 1.41 144 1.41 408 1.53 382 1.58 159 1.83
142 0.535 0.371 0.064- 312 1.09 143 1.41 141 1.41
143 0.524 0.358 0.148- 311 1.09 146 1.40 142 1.41
144 0.610 0.243 0.053- 313 1.09 145 1.41 141 1.41
145 0.602 0.231 0.138- 314 1.09 146 1.41 144 1.41
146 0.556 0.287 0.185- 143 1.40 145 1.41 377 1.53
147 0.250 0.504 0.790- 316 1.09 315 1.09 317 1.09 134 1.54
148 0.193 0.361 0.804- 318 1.09 320 1.09 319 1.09 134 1.54
149 0.307 0.467 0.142- 152 1.39 150 1.40 155 1.53
150 0.335 0.526 0.087- 149 1.40 151 1.41 156 1.55
151 0.389 0.506 0.023- 323 1.09 154 1.40 150 1.41
152 0.330 0.385 0.137- 324 1.09 153 1.38 149 1.39
153 0.386 0.366 0.076- 152 1.38 154 1.40 158 1.53
154 0.416 0.425 0.021- 151 1.40 153 1.40 157 1.54
155 0.250 0.506 0.206- 410 1.49 381 1.52 149 1.53 125 1.61
156 0.299 0.611 0.111- 409 1.51 405 1.52 150 1.55 381 1.55
157 0.479 0.385 0.964- 412 1.50 382 1.52 154 1.54 140 1.57
158 0.425 0.283 0.058- 411 1.50 382 1.50 153 1.53
159 0.537 0.228 0.952- 162 1.39 160 1.41 382 1.52 408 1.74 141 1.83
160 0.575 0.235 0.874- 326 1.09 161 1.40 159 1.41 408 1.60
161 0.619 0.170 0.842- 325 1.09 160 1.40 164 1.40
162 0.546 0.156 0.996- 327 1.09 159 1.39 163 1.39
163 0.591 0.091 0.964- 328 1.08 164 1.39 162 1.39
164 0.627 0.097 0.888- 163 1.39 161 1.40 413 1.50
165 0.734 0.059 0.792- 168 1.40 166 1.40 413 1.49
166 0.754 0.142 0.792- 330 1.09 167 1.39 165 1.40
167 0.804 0.173 0.730- 329 1.09 166 1.39 170 1.39
168 0.768 0.006 0.734- 331 1.09 169 1.39 165 1.40
169 0.818 0.038 0.672- 332 1.09 168 1.39 170 1.40
170 0.834 0.122 0.670- 167 1.39 169 1.40 171 1.51
171 0.885 0.156 0.601- 170 1.51 172 1.53 184 1.54 185 1.55
172 0.917 0.086 0.548- 173 1.39 175 1.40 171 1.53
173 0.999 0.063 0.551- 334 1.09 172 1.39 174 1.40
174 0.028 0.998 0.504- 333 1.09 173 1.40 177 1.40
175 0.863 0.044 0.497- 335 1.09 176 1.40 172 1.40
176 0.891 0.981 0.447- 336 1.09 175 1.40 177 1.40
177 0.974 0.958 0.450- 174 1.40 176 1.40 414 1.50
178 0.945 0.875 0.329- 179 1.40 181 1.40 414 1.49
179 0.951 0.919 0.256- 338 1.09 180 1.40 178 1.40
180 0.894 0.906 0.194- 337 1.09 179 1.40 183 1.40
181 0.882 0.818 0.340- 339 1.09 182 1.40 178 1.40
182 0.824 0.806 0.279- 340 1.09 181 1.40 183 1.40
183 0.830 0.849 0.205- 371 1.09 182 1.40 180 1.40
184 0.830 0.211 0.548- 341 1.08 343 1.09 342 1.09 171 1.54
185 0.958 0.206 0.637- 344 1.07 345 1.09 346 1.09 171 1.55
186 0.305 0.870 0.235- 189 1.39 187 1.40 192 1.54
187 0.318 0.785 0.238- 186 1.40 188 1.41 193 1.54 69 1.82
188 0.359 0.743 0.175- 347 1.09 191 1.40 187 1.41
189 0.335 0.918 0.171- 348 1.09 186 1.39 190 1.39
190 0.378 0.876 0.110- 189 1.39 191 1.40 195 1.52
191 0.387 0.791 0.110- 190 1.40 188 1.40 194 1.55
192 0.256 0.898 0.310- 416 1.50 383 1.51 186 1.54
193 0.279 0.751 0.317- 415 1.50 383 1.52 187 1.54
194 0.433 0.765 0.031- 418 1.50 384 1.52 191 1.55
195 0.417 0.913 0.034- 417 1.48 384 1.50 190 1.52
196 0.493 0.853 0.900- 197 1.40 199 1.40 384 1.53
197 0.495 0.788 0.845- 350 1.09 196 1.40 198 1.41
198 0.519 0.802 0.763- 349 1.09 197 1.41 201 1.41
199 0.525 0.929 0.878- 351 1.08 200 1.39 196 1.40
200 0.549 0.943 0.797- 352 1.09 201 1.39 199 1.39
201 0.541 0.882 0.739- 200 1.39 198 1.41 419 1.51
202 0.621 0.846 0.616- 203 1.39 205 1.39 419 1.48
203 0.690 0.826 0.661- 354 1.09 202 1.39 204 1.39
204 0.748 0.772 0.629- 353 1.08 203 1.39 207 1.39
205 0.611 0.814 0.537- 355 1.07 206 1.38 202 1.39
206 0.668 0.761 0.505- 356 1.09 205 1.38 207 1.38
207 0.736 0.739 0.551- 206 1.38 204 1.39 208 1.52
208 0.796 0.677 0.517- 207 1.52 221 1.53 222 1.54 209 1.54
209 0.878 0.719 0.494- 210 1.39 212 1.41 208 1.54
210 0.924 0.689 0.429- 358 1.09 211 1.39 209 1.39
211 0.995 0.728 0.404- 357 1.09 210 1.39 214 1.39
212 0.905 0.789 0.537- 359 1.09 213 1.41 209 1.41
213 0.978 0.828 0.513- 360 1.09 214 1.40 212 1.41
214 0.022 0.798 0.446- 211 1.39 213 1.40 420 1.49 414 1.74
215 0.140 0.779 0.360- 216 1.39 218 1.41 420 1.50 383 1.78
216 0.149 0.698 0.384- 362 1.09 215 1.39 217 1.39
217 0.184 0.641 0.333- 361 1.10 216 1.39 220 1.45 122 1.60 415 1.62
218 0.170 0.805 0.284- 363 1.09 215 1.41 219 1.41 383 1.74
219 0.206 0.748 0.229- 364 1.09 218 1.41 220 1.42 121 1.62
220 0.211 0.665 0.252- 219 1.42 217 1.45 380 1.58 381 1.60 121 1.71 122 1.82
221 0.810 0.610 0.581- 365 1.09 367 1.09 366 1.09 208 1.53
222 0.759 0.639 0.439- 368 1.09 370 1.09 369 1.09 208 1.54
223 0.624 0.554 0.076- 3 1.09
224 0.594 0.855 1.000- 4 1.09
225 0.940 0.520 0.722- 13 1.09
226 0.834 0.537 0.831- 12 1.09
227 0.806 0.791 0.764- 14 1.09
228 0.911 0.774 0.654- 15 1.08
229 0.880 0.384 0.567- 19 1.09
230 0.895 0.513 0.646- 18 1.08
231 0.073 0.599 0.470- 20 1.09
232 0.055 0.470 0.390- 21 1.08
233 0.069 0.317 0.162- 26 1.09
234 0.956 0.352 0.259- 25 1.09
235 0.115 0.298 0.463- 27 1.09
236 0.228 0.268 0.367- 28 1.09
237 0.278 0.059 0.392- 32 1.09
238 0.183 0.143 0.308- 31 1.09
239 0.390 0.267 0.198- 33 1.09
240 0.484 0.181 0.281- 34 1.09
241 0.950 0.209 0.463- 36 1.09
242 0.918 0.278 0.541- 36 1.09
243 0.024 0.267 0.518- 36 1.09
244 0.864 0.280 0.353- 37 1.09
245 0.871 0.389 0.342- 37 1.09
246 0.825 0.346 0.432- 37 1.09
247 0.974 0.711 0.893- 40 1.09
248 0.746 0.620 0.082- 41 1.09
249 0.119 0.268 0.877- 50 1.09
250 0.072 0.411 0.900- 49 1.09
251 0.869 0.322 0.044- 51 1.09
252 0.917 0.179 0.023- 52 1.09
253 0.100 0.125 0.652- 56 1.08
254 0.006 0.131 0.773- 55 1.09
255 0.213 0.107 0.934- 57 1.09
256 0.307 0.101 0.813- 58 1.09
257 0.375 0.910 0.473- 63 1.09
258 0.377 0.047 0.541- 62 1.09
259 0.159 0.986 0.676- 64 1.09
260 0.156 0.849 0.608- 65 1.09
261 0.410 0.882 0.265- 69 1.09
262 0.320 0.904 0.387- 68 1.09
263 0.342 0.648 0.450- 70 1.09
264 0.430 0.625 0.328- 71 1.09
265 0.281 0.173 0.534- 73 1.09
266 0.237 0.234 0.612- 73 1.08
267 0.177 0.157 0.565- 73 1.09
268 0.395 0.133 0.627- 74 1.09
269 0.374 0.089 0.725- 74 1.09
270 0.353 0.195 0.706- 74 1.09
271 0.429 0.078 0.379- 35 1.09
272 0.759 0.929 0.991- 375 1.07
273 0.593 0.101 0.476- 77 1.09
274 0.408 0.351 0.495- 78 1.09
275 0.450 0.006 0.925- 87 1.08
276 0.498 0.043 0.785- 86 1.08
277 0.359 0.266 0.796- 88 1.09
278 0.319 0.234 0.941- 89 1.09
279 0.616 0.974 0.058- 93 1.09
280 0.507 0.042 0.978- 92 1.08
281 0.378 0.101 0.200- 94 1.09
282 0.491 0.036 0.281- 95 1.09
283 0.588 0.994 0.504- 100 1.09
284 0.655 0.024 0.371- 99 1.09
285 0.524 0.824 0.259- 101 1.09
286 0.454 0.796 0.392- 102 1.09
287 0.487 0.606 0.442- 106 1.09
288 0.521 0.754 0.434- 105 1.09
289 0.381 0.800 0.653- 107 1.09
290 0.345 0.652 0.661- 108 1.09
291 0.696 0.840 0.209- 110 1.09
292 0.674 0.891 0.115- 110 1.09
293 0.596 0.835 0.167- 110 1.08
294 0.748 0.974 0.267- 111 1.09
295 0.684 0.062 0.266- 111 1.08
296 0.725 0.024 0.172- 111 1.09
297 0.900 0.760 0.164- 114 1.09
298 0.175 0.819 0.031- 115 1.09
299 0.110 0.397 0.385- 124 1.08
300 0.048 0.510 0.302- 123 1.09
301 0.293 0.610 0.264- 125 1.09
302 0.352 0.493 0.342- 126 1.09
303 0.335 0.512 0.653- 130 1.09
304 0.338 0.493 0.501- 129 1.09
305 0.191 0.274 0.526- 131 1.09
306 0.190 0.292 0.678- 132 1.09
307 0.423 0.251 0.949- 137 1.09
308 0.290 0.300 0.891- 136 1.09
309 0.418 0.462 0.728- 138 1.09
310 0.551 0.424 0.792- 139 1.09
311 0.493 0.403 0.185- 143 1.09
312 0.513 0.428 0.036- 142 1.09
313 0.644 0.198 0.017- 144 1.09
314 0.632 0.179 0.168- 145 1.09
315 0.246 0.511 0.857- 147 1.09
316 0.193 0.525 0.763- 147 1.09
317 0.300 0.540 0.766- 147 1.09
318 0.192 0.367 0.871- 148 1.09
319 0.203 0.297 0.788- 148 1.09
320 0.135 0.381 0.779- 148 1.09
321 0.400 0.554 0.557- 109 1.09
322 0.920 0.999 0.949- 379 1.07
323 0.408 0.551 0.977- 151 1.09
324 0.306 0.339 0.178- 152 1.09
325 0.647 0.174 0.782- 161 1.09
326 0.569 0.292 0.839- 160 1.09
327 0.517 0.151 0.056- 162 1.09
328 0.597 0.035 0.999- 163 1.08
329 0.819 0.239 0.729- 167 1.09
330 0.731 0.183 0.839- 166 1.09
331 0.756 0.941 0.737- 168 1.09
332 0.844 0.997 0.626- 169 1.09
333 0.091 0.979 0.508- 174 1.09
334 0.041 0.096 0.591- 173 1.09
335 0.798 0.061 0.496- 175 1.09
336 0.849 0.950 0.405- 176 1.09
337 0.899 0.939 0.136- 180 1.09
338 0.000 0.963 0.247- 179 1.09
339 0.879 0.782 0.397- 181 1.09
340 0.774 0.762 0.288- 182 1.09
341 0.864 0.235 0.496- 184 1.08
342 0.807 0.262 0.584- 184 1.09
343 0.779 0.175 0.525- 184 1.09
344 0.994 0.231 0.587- 185 1.07
345 0.996 0.166 0.674- 185 1.09
346 0.934 0.256 0.674- 185 1.09
347 0.369 0.677 0.178- 188 1.09
348 0.326 0.984 0.169- 189 1.09
349 0.520 0.752 0.719- 198 1.09
350 0.477 0.726 0.864- 197 1.09
351 0.530 0.977 0.923- 199 1.08
352 0.576 0.002 0.780- 200 1.09
353 0.802 0.757 0.664- 204 1.08
354 0.699 0.853 0.722- 203 1.09
355 0.558 0.830 0.502- 205 1.07
356 0.660 0.736 0.444- 206 1.09
357 0.029 0.705 0.352- 211 1.09
358 0.904 0.633 0.398- 210 1.09
359 0.869 0.814 0.588- 212 1.09
360 0.001 0.881 0.547- 213 1.09
361 0.192 0.578 0.355- 217 1.10
362 0.127 0.679 0.445- 216 1.09
363 0.164 0.869 0.266- 218 1.09
364 0.229 0.769 0.170- 219 1.09
365 0.851 0.564 0.556- 221 1.09
366 0.752 0.582 0.597- 221 1.09
367 0.838 0.637 0.635- 221 1.09
368 0.801 0.593 0.415- 222 1.09
369 0.749 0.686 0.393- 222 1.09
370 0.701 0.610 0.455- 222 1.09
371 0.785 0.840 0.157- 183 1.09
372 0.208 0.821 0.418- 383 1.07
373 0.481 0.737 0.213- 7 1.52 8 1.53 72 1.55
374 0.750 0.677 0.873- 9 1.52 10 1.52 11 1.54
375 0.782 0.867 0.990- 272 1.07 45 1.51 44 1.52 403 1.54
376 0.934 0.462 0.978- 46 1.51 48 1.52 47 1.52
377 0.540 0.270 0.276- 82 1.51 81 1.52 146 1.53
378 0.453 0.176 0.692- 84 1.52 83 1.52 85 1.53 74 1.78
379 0.948 0.951 0.984- 322 1.07 118 1.51 119 1.51
380 0.127 0.632 0.218- 120 1.51 121 1.52 122 1.55 220 1.58
381 0.250 0.598 0.191- 155 1.52 156 1.55 220 1.60 125 1.67 405 1.73
382 0.483 0.295 0.987- 158 1.50 159 1.52 157 1.52 141 1.58 137 1.68
383 0.240 0.823 0.362- 372 1.07 192 1.51 193 1.52 68 1.72 218 1.74 215 1.78
384 0.450 0.843 0.983- 195 1.50 194 1.52 196 1.53
385 0.508 0.574 0.226- 8 1.50
386 0.487 0.890 0.152- 7 1.50
387 0.711 0.836 0.851- 10 1.50
388 0.749 0.524 0.937- 9 1.50
389 0.999 0.638 0.616- 17 1.51 16 1.52
390 0.223 0.265 0.202- 29 1.49 30 1.49
391 0.907 0.886 0.885- 45 1.50
392 0.677 0.794 0.094- 44 1.50 4 1.76
393 0.804 0.440 0.077- 47 1.50
394 0.045 0.538 0.882- 46 1.50
395 0.048 0.126 0.934- 54 1.51 53 1.51
396 0.262 0.787 0.496- 66 1.52 67 1.53
397 0.633 0.136 0.297- 82 1.49
398 0.439 0.396 0.313- 81 1.50
399 0.363 0.312 0.674- 84 1.50
400 0.556 0.051 0.657- 83 1.50
401 0.360 0.101 0.032- 91 1.52 90 1.53
402 0.473 0.877 0.536- 103 1.51 104 1.51
403 0.817 0.899 0.071- 119 1.50 375 1.54
404 0.103 0.962 0.931- 118 1.50
405 0.260 0.690 0.141- 121 1.49 409 1.50 156 1.52 381 1.73
406 0.971 0.621 0.268- 120 1.50
407 0.271 0.367 0.413- 127 1.51 128 1.51
408 0.580 0.321 0.922- 141 1.53 140 1.56 160 1.60 159 1.74
409 0.315 0.691 0.067- 405 1.50 156 1.51
410 0.207 0.462 0.273- 155 1.49 127 1.64 124 1.69 126 1.72 123 1.78
411 0.410 0.205 0.103- 158 1.50
412 0.528 0.428 0.899- 157 1.50 140 1.55 139 1.56
413 0.675 0.027 0.854- 165 1.49 164 1.50
414 0.005 0.890 0.397- 178 1.49 177 1.50 214 1.74
415 0.280 0.664 0.345- 193 1.50 217 1.62 70 1.72
416 0.230 0.984 0.329- 192 1.50
417 0.420 0.001 0.013- 195 1.48 92 1.54 91 1.62
418 0.455 0.679 0.006- 194 1.50
419 0.559 0.902 0.650- 202 1.48 201 1.51
420 0.099 0.838 0.417- 214 1.49 215 1.50
LATTYP: Found a simple cubic cell.
ALAT = 16.3225857600
Lattice vectors:
A1 = ( 16.3225857600, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 16.3225857600, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.3225857600)
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 : 4348.7744
direct lattice vectors reciprocal lattice vectors
16.322585760 0.000000000 0.000000000 0.061264803 0.000000000 0.000000000
0.000000000 16.322585760 0.000000000 0.000000000 0.061264803 0.000000000
0.000000000 0.000000000 16.322585760 0.000000000 0.000000000 0.061264803
length of vectors
16.322585760 16.322585760 16.322585760 0.061264803 0.061264803 0.061264803
position of ions in fractional coordinates (direct lattice)
0.563175970 0.756957300 0.086797070
0.570252000 0.673570680 0.107209790
0.619126380 0.619194820 0.060975620
0.602006180 0.790753170 0.017409740
0.651851040 0.736785430 0.971929890
0.661155720 0.653956430 0.993856170
0.508415250 0.800839160 0.150788020
0.518518220 0.655620960 0.185257510
0.722094000 0.612060030 0.934169830
0.704659020 0.755274830 0.894840350
0.813668500 0.665445170 0.804594330
0.851132650 0.588950690 0.792413410
0.911189910 0.579306480 0.730804810
0.835176810 0.731731330 0.754652830
0.894719950 0.722114890 0.692999190
0.933499630 0.646586930 0.681491780
0.986573700 0.562540950 0.565253320
0.931606910 0.502884850 0.591118090
0.922644800 0.430811850 0.546581490
0.030942220 0.551162100 0.491983460
0.021145250 0.478670370 0.446892590
0.967987360 0.418096390 0.475240390
0.957548570 0.337088340 0.428992280
0.027552260 0.323907490 0.367354910
0.014699060 0.331324340 0.282537140
0.078734230 0.312477810 0.228022870
0.104443270 0.301590170 0.397143990
0.167909870 0.284068490 0.343290220
0.154880080 0.287760660 0.258871510
0.280654670 0.211637480 0.249221860
0.249280610 0.152329420 0.302850280
0.302538530 0.104523920 0.349690780
0.365197510 0.221504350 0.240921010
0.418543510 0.173287760 0.287459320
0.387199630 0.115013720 0.342149490
0.962344410 0.267393970 0.492094620
0.873036760 0.337905260 0.385891860
0.802118310 0.720124100 0.014598770
0.864145840 0.744842730 0.960466850
0.923745800 0.690858330 0.932120860
0.794244600 0.638947770 0.040798130
0.852516290 0.584326680 0.010171700
0.915876090 0.609899310 0.957938870
0.748677290 0.794285930 0.037031850
0.854581470 0.836517110 0.941120290
0.970242640 0.536544290 0.935970440
0.859984670 0.491438870 0.025569570
0.965679270 0.375015410 0.970416180
0.036961700 0.359826920 0.925489730
0.063952830 0.279269790 0.913309390
0.923218490 0.310071970 0.006836960
0.950303420 0.229358810 0.995177980
0.020163160 0.213734890 0.947568540
0.104062890 0.120923720 0.861001490
0.071975350 0.125155790 0.781615670
0.124564720 0.121518840 0.713702140
0.188496430 0.111493580 0.872409290
0.240929930 0.107825440 0.804479520
0.208884630 0.113462960 0.725084250
0.267094760 0.111056540 0.650337700
0.267282000 0.025317590 0.611515640
0.328647020 0.003937880 0.555169220
0.327581980 0.926540110 0.517173620
0.205867900 0.969615960 0.631072220
0.204254720 0.892589720 0.593315920
0.265239800 0.870793030 0.535876730
0.322225180 0.776838060 0.424818980
0.342981590 0.843255290 0.373718330
0.394428090 0.830408000 0.304828500
0.355338620 0.698886330 0.408797420
0.406006940 0.686015620 0.340198070
0.425530890 0.751352160 0.287955270
0.238262120 0.173205790 0.585690880
0.353692010 0.133425910 0.678898420
0.488028780 0.275942570 0.418098020
0.539266520 0.207043480 0.413153260
0.552266280 0.154346340 0.479988820
0.446713660 0.296594640 0.490480230
0.458737280 0.243207150 0.557225720
0.510005790 0.174131510 0.552186300
0.486436820 0.320182910 0.333887370
0.575162510 0.200599490 0.326297450
0.509788310 0.128246210 0.635807700
0.421017580 0.248324750 0.643593460
0.430575600 0.155860470 0.781532150
0.457768410 0.083592590 0.818323800
0.433042560 0.064011550 0.898797010
0.380642150 0.209593510 0.825320760
0.357798190 0.191453410 0.906551140
0.384804440 0.119346160 0.943822080
0.432734430 0.070431830 0.082356750
0.501507180 0.037757030 0.043120820
0.563769330 0.000448650 0.088706130
0.429644160 0.071814500 0.168448660
0.492964030 0.035201090 0.214039660
0.558668550 0.997196550 0.173235440
0.625340410 0.951901980 0.221849390
0.590197990 0.928787220 0.305899060
0.610245110 0.975081690 0.375162960
0.572545410 0.957990660 0.450313950
0.535845010 0.863007170 0.312481120
0.497484870 0.846399920 0.387137150
0.515046050 0.894304840 0.455930560
0.452732380 0.786640770 0.542039910
0.482796770 0.731833340 0.483206990
0.463451190 0.648269040 0.488325320
0.403644970 0.757592750 0.606319200
0.384014270 0.674011900 0.611112120
0.414309680 0.619374690 0.552405580
0.649676130 0.873881000 0.174692810
0.701198010 0.006859670 0.232435240
0.045779240 0.852156870 0.041824660
0.969903250 0.835731180 0.078621330
0.959562890 0.773221800 0.135979930
0.116031770 0.807186960 0.060816660
0.106020630 0.745986870 0.120723750
0.029600810 0.728632450 0.155645970
0.036606910 0.924274780 0.981609000
0.905361290 0.895651030 0.045933170
0.037924650 0.657077300 0.216650620
0.171110470 0.688638860 0.158139530
0.165542380 0.565342740 0.273088100
0.114788830 0.506410160 0.309632000
0.149252580 0.442462750 0.356495100
0.252379350 0.561656850 0.286950400
0.285789720 0.496952040 0.332674960
0.234642800 0.436987300 0.366467200
0.266716150 0.381066700 0.504276240
0.306319130 0.448896800 0.539877000
0.304969580 0.459467430 0.625476590
0.224048140 0.325558050 0.553910530
0.223075920 0.335953890 0.639183750
0.264292000 0.402397850 0.675080960
0.263550310 0.412812370 0.769182910
0.346138270 0.384607230 0.806464980
0.347195220 0.325826310 0.869122450
0.422121100 0.301054290 0.904480070
0.419338030 0.418589550 0.778369340
0.494072600 0.396750300 0.814739960
0.496204550 0.339900200 0.880071140
0.574642890 0.311821990 0.015247220
0.534687950 0.371152220 0.063700360
0.524497130 0.358036070 0.148369950
0.610010580 0.242820700 0.053381460
0.601852000 0.231385910 0.138473740
0.555545290 0.286984550 0.185133730
0.249660930 0.503808470 0.790392050
0.193433420 0.360648330 0.804450030
0.306547140 0.466766090 0.142185050
0.334924070 0.526276740 0.087159900
0.388779860 0.506472760 0.022874990
0.329804970 0.385093870 0.136937240
0.385843780 0.366159470 0.076147370
0.415551080 0.425018380 0.021129750
0.250213520 0.505836140 0.205928740
0.299410320 0.610921060 0.111075730
0.478660160 0.384979460 0.963541570
0.425453910 0.283277840 0.058377810
0.536865940 0.227770250 0.951655060
0.574516630 0.235353540 0.874065950
0.618857760 0.169520800 0.842248770
0.545647470 0.155828320 0.996104110
0.590607130 0.090958770 0.964428970
0.627048780 0.097365640 0.887899700
0.734260100 0.058850640 0.792457570
0.754118750 0.142287860 0.791641320
0.803721980 0.173473160 0.729982900
0.768083300 0.006141640 0.734108070
0.817666260 0.037715780 0.672388130
0.834041430 0.121618970 0.669739600
0.885100490 0.156381750 0.600831650
0.916781040 0.085953330 0.548221660
0.999132280 0.063356220 0.551476050
0.027509290 0.998465580 0.503578130
0.862595680 0.044298700 0.496670920
0.891243470 0.981173090 0.446653650
0.974010020 0.958177620 0.450052330
0.945087810 0.875001820 0.329363080
0.951055860 0.918691440 0.255886450
0.893685190 0.905706940 0.193650380
0.882334920 0.817597150 0.340316260
0.824007530 0.805602850 0.278718860
0.829744490 0.849461680 0.205199500
0.829973390 0.211443000 0.547812790
0.957750290 0.205930010 0.636518970
0.305486240 0.870262880 0.234733360
0.317889360 0.785222240 0.237911990
0.359359590 0.742726570 0.175364960
0.335377940 0.917848620 0.171129440
0.377518340 0.876348590 0.109928390
0.387476440 0.791190260 0.110186040
0.256314360 0.898199790 0.310112850
0.279219400 0.751082170 0.317002130
0.432592700 0.764905880 0.030601060
0.417088210 0.912682690 0.033850130
0.493127130 0.852623190 0.900444470
0.494623230 0.787701010 0.844718510
0.518558270 0.802378940 0.762857770
0.524507750 0.929186820 0.877544520
0.549242940 0.943438540 0.797116160
0.541345980 0.882319880 0.738569880
0.621419320 0.846314990 0.615601750
0.690327960 0.826244370 0.660988540
0.747877590 0.772381860 0.628695030
0.610789660 0.813862760 0.537363050
0.668226140 0.760804790 0.505171340
0.735797310 0.738731240 0.551216080
0.796322490 0.677145520 0.516770840
0.877693820 0.719491470 0.494124970
0.923802130 0.688510030 0.429376260
0.994818830 0.728176710 0.404493570
0.904897830 0.789412650 0.536740050
0.978250040 0.827955880 0.513016760
0.022166760 0.797609510 0.445735070
0.140376440 0.779202040 0.360347890
0.148511350 0.698013830 0.384465840
0.184135100 0.640746770 0.332531360
0.169605180 0.805129380 0.283637280
0.205612060 0.748342440 0.229155180
0.211404140 0.664535470 0.251636450
0.810461410 0.610015930 0.580759820
0.759148080 0.638650290 0.439364110
0.624033640 0.554231460 0.076067600
0.593775480 0.854777730 0.999926720
0.940227550 0.519874790 0.721609520
0.833941990 0.537040370 0.830702270
0.805929120 0.791064110 0.763681750
0.910665560 0.773573770 0.654061850
0.879942160 0.383986800 0.567473270
0.895330080 0.512627790 0.645831550
0.072694420 0.598599530 0.470298150
0.054543530 0.469849370 0.390119930
0.069156020 0.316904830 0.162025930
0.955624120 0.351602070 0.259095070
0.114677170 0.297794450 0.463009670
0.228145930 0.267517330 0.367071570
0.278081010 0.059141660 0.392202720
0.183200370 0.143477690 0.307961470
0.389591140 0.266731180 0.198287290
0.484342160 0.180999770 0.281164160
0.949681220 0.208692430 0.462578720
0.918127220 0.278421270 0.540994630
0.023781970 0.266742690 0.518476710
0.863628870 0.280485390 0.353320590
0.870857890 0.388776770 0.342486100
0.824834410 0.345985040 0.431564350
0.973607540 0.710720200 0.892540240
0.745756090 0.619571650 0.082296220
0.118786540 0.267668950 0.877181410
0.071838100 0.410929560 0.900271130
0.869227920 0.322140410 0.044287570
0.917050790 0.178702200 0.023079590
0.099740880 0.125033150 0.652298430
0.006181410 0.131062760 0.772541340
0.213460790 0.106797680 0.934100240
0.306681370 0.100613740 0.813454820
0.375112540 0.910199200 0.473456890
0.377168880 0.047442400 0.540869070
0.158975390 0.985999720 0.675911820
0.155645340 0.849351420 0.608341470
0.409845720 0.881596370 0.264639880
0.319615830 0.904342540 0.387040420
0.341692260 0.648042230 0.449918460
0.429897110 0.624903290 0.327512710
0.280576030 0.172726540 0.533922010
0.236702010 0.233958410 0.612492150
0.177021340 0.156639520 0.564681180
0.395194810 0.132535120 0.626662280
0.374244130 0.089146910 0.724531160
0.352973630 0.194607150 0.705866480
0.428782320 0.077977770 0.378878860
0.759119310 0.928563670 0.991401420
0.592745260 0.101390350 0.475840770
0.407731930 0.350663540 0.494903980
0.450249790 0.005888510 0.925246410
0.497959020 0.042676210 0.785045290
0.359294960 0.265701460 0.796299180
0.318881900 0.233549500 0.940503370
0.616460420 0.973563130 0.057748750
0.506640010 0.041632780 0.977503120
0.378397600 0.101357040 0.199823630
0.491169230 0.036360080 0.280905220
0.587891180 0.994104690 0.504371430
0.655263850 0.024268860 0.370672880
0.523680740 0.824419470 0.259439840
0.453688470 0.796234870 0.391686040
0.486699520 0.605765520 0.442337160
0.521296750 0.754036170 0.433557590
0.380912910 0.799898800 0.652669530
0.344985600 0.651626110 0.660503090
0.695988910 0.840470990 0.209035910
0.674146670 0.890861550 0.114789520
0.596229220 0.835345840 0.166653340
0.748050750 0.973694020 0.266546950
0.684362650 0.061847390 0.265667720
0.725131060 0.023589900 0.172308140
0.900381390 0.760193630 0.163849770
0.174612540 0.818591040 0.030806960
0.109683930 0.397290370 0.384995210
0.048464090 0.510125240 0.301867000
0.292817390 0.609509270 0.263529640
0.351823630 0.493323740 0.341855530
0.335416630 0.512141220 0.653233990
0.337985840 0.493285000 0.501220600
0.191369740 0.274165370 0.526128670
0.190164350 0.292284070 0.677743000
0.422595600 0.251448370 0.949265990
0.289830370 0.299596480 0.890711340
0.418400620 0.462311400 0.727922110
0.550904950 0.423834250 0.792428520
0.492521680 0.403358740 0.185450180
0.512570310 0.427562010 0.036201630
0.643873290 0.198124340 0.016820990
0.631906030 0.179481320 0.168299320
0.246269000 0.511188760 0.856695980
0.192638620 0.524582380 0.762704090
0.300339100 0.540168700 0.766302050
0.191945590 0.366947290 0.870841280
0.203377930 0.296529330 0.788357280
0.135392780 0.381140940 0.778651960
0.399795050 0.554250770 0.556680630
0.920110850 0.998598370 0.949256060
0.408158490 0.551287560 0.977228850
0.305587410 0.338762070 0.178348660
0.646773840 0.174195370 0.781869160
0.569166480 0.291897480 0.838799280
0.517352910 0.150552760 0.056459750
0.597318890 0.035301370 0.999479210
0.818796070 0.238589730 0.728728480
0.731003090 0.182694800 0.839425830
0.756019770 0.940558980 0.737082460
0.843585720 0.997055170 0.626065460
0.091163760 0.978879830 0.508249600
0.041199630 0.096474260 0.590964620
0.797746620 0.060952470 0.495887080
0.849346280 0.950005740 0.404833370
0.898723010 0.939279570 0.136246020
0.000487030 0.962910560 0.247152830
0.879187900 0.781945010 0.396683990
0.773867870 0.762397090 0.288116770
0.864410380 0.234514290 0.495914600
0.807398990 0.262453820 0.584439250
0.778561110 0.175479810 0.525165570
0.993776620 0.230982910 0.587410880
0.996057530 0.165834960 0.673710410
0.934316130 0.255706010 0.674465810
0.369080340 0.676769790 0.177557330
0.326186960 0.983892920 0.168996030
0.519500130 0.752279500 0.718751880
0.477249820 0.726293530 0.864314770
0.530311750 0.977356800 0.922667030
0.575570490 0.002474690 0.780212730
0.801888240 0.756674490 0.663601560
0.699282400 0.852526010 0.721517280
0.557732470 0.829875430 0.501976890
0.660391730 0.736443060 0.443556330
0.029189560 0.705084020 0.352122980
0.904281360 0.632791280 0.398346440
0.869178190 0.813786120 0.587519600
0.000988760 0.880939490 0.546953670
0.192023620 0.577674930 0.354525500
0.126719590 0.679041160 0.444833480
0.164472430 0.869310450 0.266196460
0.228713570 0.769269670 0.170208270
0.851077280 0.563609750 0.555784160
0.751768800 0.582115950 0.596549410
0.837535900 0.636702730 0.635462760
0.800919240 0.592531990 0.415280040
0.749449400 0.686110790 0.393377130
0.700803220 0.610022290 0.454577860
0.784556550 0.839861480 0.157000080
0.207661500 0.820771880 0.418294340
0.480821170 0.736795450 0.212509140
0.750254740 0.676781520 0.873365530
0.782015310 0.867119070 0.989860870
0.934134730 0.462161310 0.977686150
0.540145530 0.270498270 0.276301860
0.452874960 0.175907090 0.692477040
0.947724120 0.950641770 0.984331820
0.127112960 0.631772190 0.217620940
0.250060910 0.597831210 0.191422180
0.483182680 0.294920580 0.987474390
0.240231870 0.822920360 0.361505590
0.449828730 0.843271200 0.982970470
0.508117570 0.573960560 0.226428180
0.487321150 0.890191580 0.151943730
0.711003900 0.835832120 0.850809980
0.749462820 0.524419490 0.936907130
0.999442750 0.638470250 0.616019010
0.222993740 0.265204140 0.202432550
0.907348620 0.886101470 0.884661240
0.677123030 0.794309270 0.094461320
0.804146960 0.439946980 0.077336040
0.044518790 0.538112050 0.881963710
0.047942710 0.126329320 0.934166010
0.262005580 0.786695260 0.495944120
0.632838820 0.136443850 0.296581600
0.439274050 0.396319500 0.312680390
0.362618890 0.312461980 0.673575710
0.556331680 0.051422130 0.656507330
0.360302740 0.101301840 0.032252260
0.472925990 0.876774000 0.536260040
0.817268840 0.899207740 0.071086910
0.103157040 0.961617410 0.930504300
0.260416390 0.690137910 0.140766010
0.970638840 0.621104290 0.267559490
0.271442170 0.366531600 0.413203900
0.579963750 0.320833490 0.921816260
0.314723690 0.690523640 0.066803000
0.206964110 0.461514290 0.272912920
0.410035960 0.204606030 0.103455790
0.527833710 0.427697770 0.898694630
0.675322200 0.026980920 0.854450740
0.005188640 0.890367010 0.396641480
0.279900520 0.663681140 0.344679650
0.229669880 0.984048230 0.329156180
0.420021760 0.000801960 0.012551490
0.454808850 0.679307690 0.005663180
0.558643840 0.902403900 0.650031620
0.098809660 0.838150040 0.417022120
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
----------------------------------------------------------------------------------------
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)
0.061264803 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.061264803 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.061264803 0.000000000 0.000000000 1.000000000
Length of vectors
0.061264803 0.061264803 0.061264803
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= 870
number of dos NEDOS = 301 number of ions NIONS = 420
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 5989 max aug-charges IRDMAX= 3957
dimension x,y,z NGX = 108 NGY = 108 NGZ = 108
dimension x,y,z NGXF= 216 NGYF= 216 NGZF= 216
support grid NGXF= 216 NGYF= 216 NGZF= 216
ions per type = 222 150 12 36
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 22.00, 22.00, 22.00 a.u.
SYSTEM = Structure_OPT_ (C37N2O6H25)6 (P1)_PMDAB
POSCAR = Structure_OPT_ (C37N2O6H25)6 (P1)_PMDAB
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. 26.62 26.62 26.62*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00025 -0.00025 -0.00025 -0.00025
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.609E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 1.00 14.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 5.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.75 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1314.0000 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 = 68 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 = 0.29E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.35 69.87
Fermi-wavevector in a.u.,A,eV,Ry = 1.098545 2.075948 16.419512 1.206800
Thomas-Fermi vector in A = 2.234924
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
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before 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 213
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 : 4348.77
direct lattice vectors reciprocal lattice vectors
16.322585760 0.000000000 0.000000000 0.061264803 0.000000000 0.000000000
0.000000000 16.322585760 0.000000000 0.000000000 0.061264803 0.000000000
0.000000000 0.000000000 16.322585760 0.000000000 0.000000000 0.061264803
length of vectors
16.322585760 16.322585760 16.322585760 0.061264803 0.061264803 0.061264803
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)
0.56317597 0.75695730 0.08679707
0.57025200 0.67357068 0.10720979
0.61912638 0.61919482 0.06097562
0.60200618 0.79075317 0.01740974
0.65185104 0.73678543 0.97192989
0.66115572 0.65395643 0.99385617
0.50841525 0.80083916 0.15078802
0.51851822 0.65562096 0.18525751
0.72209400 0.61206003 0.93416983
0.70465902 0.75527483 0.89484035
0.81366850 0.66544517 0.80459433
0.85113265 0.58895069 0.79241341
0.91118991 0.57930648 0.73080481
0.83517681 0.73173133 0.75465283
0.89471995 0.72211489 0.69299919
0.93349963 0.64658693 0.68149178
0.98657370 0.56254095 0.56525332
0.93160691 0.50288485 0.59111809
0.92264480 0.43081185 0.54658149
0.03094222 0.55116210 0.49198346
0.02114525 0.47867037 0.44689259
0.96798736 0.41809639 0.47524039
0.95754857 0.33708834 0.42899228
0.02755226 0.32390749 0.36735491
0.01469906 0.33132434 0.28253714
0.07873423 0.31247781 0.22802287
0.10444327 0.30159017 0.39714399
0.16790987 0.28406849 0.34329022
0.15488008 0.28776066 0.25887151
0.28065467 0.21163748 0.24922186
0.24928061 0.15232942 0.30285028
0.30253853 0.10452392 0.34969078
0.36519751 0.22150435 0.24092101
0.41854351 0.17328776 0.28745932
0.38719963 0.11501372 0.34214949
0.96234441 0.26739397 0.49209462
0.87303676 0.33790526 0.38589186
0.80211831 0.72012410 0.01459877
0.86414584 0.74484273 0.96046685
0.92374580 0.69085833 0.93212086
0.79424460 0.63894777 0.04079813
0.85251629 0.58432668 0.01017170
0.91587609 0.60989931 0.95793887
0.74867729 0.79428593 0.03703185
0.85458147 0.83651711 0.94112029
0.97024264 0.53654429 0.93597044
0.85998467 0.49143887 0.02556957
0.96567927 0.37501541 0.97041618
0.03696170 0.35982692 0.92548973
0.06395283 0.27926979 0.91330939
0.92321849 0.31007197 0.00683696
0.95030342 0.22935881 0.99517798
0.02016316 0.21373489 0.94756854
0.10406289 0.12092372 0.86100149
0.07197535 0.12515579 0.78161567
0.12456472 0.12151884 0.71370214
0.18849643 0.11149358 0.87240929
0.24092993 0.10782544 0.80447952
0.20888463 0.11346296 0.72508425
0.26709476 0.11105654 0.65033770
0.26728200 0.02531759 0.61151564
0.32864702 0.00393788 0.55516922
0.32758198 0.92654011 0.51717362
0.20586790 0.96961596 0.63107222
0.20425472 0.89258972 0.59331592
0.26523980 0.87079303 0.53587673
0.32222518 0.77683806 0.42481898
0.34298159 0.84325529 0.37371833
0.39442809 0.83040800 0.30482850
0.35533862 0.69888633 0.40879742
0.40600694 0.68601562 0.34019807
0.42553089 0.75135216 0.28795527
0.23826212 0.17320579 0.58569088
0.35369201 0.13342591 0.67889842
0.48802878 0.27594257 0.41809802
0.53926652 0.20704348 0.41315326
0.55226628 0.15434634 0.47998882
0.44671366 0.29659464 0.49048023
0.45873728 0.24320715 0.55722572
0.51000579 0.17413151 0.55218630
0.48643682 0.32018291 0.33388737
0.57516251 0.20059949 0.32629745
0.50978831 0.12824621 0.63580770
0.42101758 0.24832475 0.64359346
0.43057560 0.15586047 0.78153215
0.45776841 0.08359259 0.81832380
0.43304256 0.06401155 0.89879701
0.38064215 0.20959351 0.82532076
0.35779819 0.19145341 0.90655114
0.38480444 0.11934616 0.94382208
0.43273443 0.07043183 0.08235675
0.50150718 0.03775703 0.04312082
0.56376933 0.00044865 0.08870613
0.42964416 0.07181450 0.16844866
0.49296403 0.03520109 0.21403966
0.55866855 0.99719655 0.17323544
0.62534041 0.95190198 0.22184939
0.59019799 0.92878722 0.30589906
0.61024511 0.97508169 0.37516296
0.57254541 0.95799066 0.45031395
0.53584501 0.86300717 0.31248112
0.49748487 0.84639992 0.38713715
0.51504605 0.89430484 0.45593056
0.45273238 0.78664077 0.54203991
0.48279677 0.73183334 0.48320699
0.46345119 0.64826904 0.48832532
0.40364497 0.75759275 0.60631920
0.38401427 0.67401190 0.61111212
0.41430968 0.61937469 0.55240558
0.64967613 0.87388100 0.17469281
0.70119801 0.00685967 0.23243524
0.04577924 0.85215687 0.04182466
0.96990325 0.83573118 0.07862133
0.95956289 0.77322180 0.13597993
0.11603177 0.80718696 0.06081666
0.10602063 0.74598687 0.12072375
0.02960081 0.72863245 0.15564597
0.03660691 0.92427478 0.98160900
0.90536129 0.89565103 0.04593317
0.03792465 0.65707730 0.21665062
0.17111047 0.68863886 0.15813953
0.16554238 0.56534274 0.27308810
0.11478883 0.50641016 0.30963200
0.14925258 0.44246275 0.35649510
0.25237935 0.56165685 0.28695040
0.28578972 0.49695204 0.33267496
0.23464280 0.43698730 0.36646720
0.26671615 0.38106670 0.50427624
0.30631913 0.44889680 0.53987700
0.30496958 0.45946743 0.62547659
0.22404814 0.32555805 0.55391053
0.22307592 0.33595389 0.63918375
0.26429200 0.40239785 0.67508096
0.26355031 0.41281237 0.76918291
0.34613827 0.38460723 0.80646498
0.34719522 0.32582631 0.86912245
0.42212110 0.30105429 0.90448007
0.41933803 0.41858955 0.77836934
0.49407260 0.39675030 0.81473996
0.49620455 0.33990020 0.88007114
0.57464289 0.31182199 0.01524722
0.53468795 0.37115222 0.06370036
0.52449713 0.35803607 0.14836995
0.61001058 0.24282070 0.05338146
0.60185200 0.23138591 0.13847374
0.55554529 0.28698455 0.18513373
0.24966093 0.50380847 0.79039205
0.19343342 0.36064833 0.80445003
0.30654714 0.46676609 0.14218505
0.33492407 0.52627674 0.08715990
0.38877986 0.50647276 0.02287499
0.32980497 0.38509387 0.13693724
0.38584378 0.36615947 0.07614737
0.41555108 0.42501838 0.02112975
0.25021352 0.50583614 0.20592874
0.29941032 0.61092106 0.11107573
0.47866016 0.38497946 0.96354157
0.42545391 0.28327784 0.05837781
0.53686594 0.22777025 0.95165506
0.57451663 0.23535354 0.87406595
0.61885776 0.16952080 0.84224877
0.54564747 0.15582832 0.99610411
0.59060713 0.09095877 0.96442897
0.62704878 0.09736564 0.88789970
0.73426010 0.05885064 0.79245757
0.75411875 0.14228786 0.79164132
0.80372198 0.17347316 0.72998290
0.76808330 0.00614164 0.73410807
0.81766626 0.03771578 0.67238813
0.83404143 0.12161897 0.66973960
0.88510049 0.15638175 0.60083165
0.91678104 0.08595333 0.54822166
0.99913228 0.06335622 0.55147605
0.02750929 0.99846558 0.50357813
0.86259568 0.04429870 0.49667092
0.89124347 0.98117309 0.44665365
0.97401002 0.95817762 0.45005233
0.94508781 0.87500182 0.32936308
0.95105586 0.91869144 0.25588645
0.89368519 0.90570694 0.19365038
0.88233492 0.81759715 0.34031626
0.82400753 0.80560285 0.27871886
0.82974449 0.84946168 0.20519950
0.82997339 0.21144300 0.54781279
0.95775029 0.20593001 0.63651897
0.30548624 0.87026288 0.23473336
0.31788936 0.78522224 0.23791199
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0.37751834 0.87634859 0.10992839
0.38747644 0.79119026 0.11018604
0.25631436 0.89819979 0.31011285
0.27921940 0.75108217 0.31700213
0.43259270 0.76490588 0.03060106
0.41708821 0.91268269 0.03385013
0.49312713 0.85262319 0.90044447
0.49462323 0.78770101 0.84471851
0.51855827 0.80237894 0.76285777
0.52450775 0.92918682 0.87754452
0.54924294 0.94343854 0.79711616
0.54134598 0.88231988 0.73856988
0.62141932 0.84631499 0.61560175
0.69032796 0.82624437 0.66098854
0.74787759 0.77238186 0.62869503
0.61078966 0.81386276 0.53736305
0.66822614 0.76080479 0.50517134
0.73579731 0.73873124 0.55121608
0.79632249 0.67714552 0.51677084
0.87769382 0.71949147 0.49412497
0.92380213 0.68851003 0.42937626
0.99481883 0.72817671 0.40449357
0.90489783 0.78941265 0.53674005
0.97825004 0.82795588 0.51301676
0.02216676 0.79760951 0.44573507
0.14037644 0.77920204 0.36034789
0.14851135 0.69801383 0.38446584
0.18413510 0.64074677 0.33253136
0.16960518 0.80512938 0.28363728
0.20561206 0.74834244 0.22915518
0.21140414 0.66453547 0.25163645
0.81046141 0.61001593 0.58075982
0.75914808 0.63865029 0.43936411
0.62403364 0.55423146 0.07606760
0.59377548 0.85477773 0.99992672
0.94022755 0.51987479 0.72160952
0.83394199 0.53704037 0.83070227
0.80592912 0.79106411 0.76368175
0.91066556 0.77357377 0.65406185
0.87994216 0.38398680 0.56747327
0.89533008 0.51262779 0.64583155
0.07269442 0.59859953 0.47029815
0.05454353 0.46984937 0.39011993
0.06915602 0.31690483 0.16202593
0.95562412 0.35160207 0.25909507
0.11467717 0.29779445 0.46300967
0.22814593 0.26751733 0.36707157
0.27808101 0.05914166 0.39220272
0.18320037 0.14347769 0.30796147
0.38959114 0.26673118 0.19828729
0.48434216 0.18099977 0.28116416
0.94968122 0.20869243 0.46257872
0.91812722 0.27842127 0.54099463
0.02378197 0.26674269 0.51847671
0.86362887 0.28048539 0.35332059
0.87085789 0.38877677 0.34248610
0.82483441 0.34598504 0.43156435
0.97360754 0.71072020 0.89254024
0.74575609 0.61957165 0.08229622
0.11878654 0.26766895 0.87718141
0.07183810 0.41092956 0.90027113
0.86922792 0.32214041 0.04428757
0.91705079 0.17870220 0.02307959
0.09974088 0.12503315 0.65229843
0.00618141 0.13106276 0.77254134
0.21346079 0.10679768 0.93410024
0.30668137 0.10061374 0.81345482
0.37511254 0.91019920 0.47345689
0.37716888 0.04744240 0.54086907
0.15897539 0.98599972 0.67591182
0.15564534 0.84935142 0.60834147
0.40984572 0.88159637 0.26463988
0.31961583 0.90434254 0.38704042
0.34169226 0.64804223 0.44991846
0.42989711 0.62490329 0.32751271
0.28057603 0.17272654 0.53392201
0.23670201 0.23395841 0.61249215
0.17702134 0.15663952 0.56468118
0.39519481 0.13253512 0.62666228
0.37424413 0.08914691 0.72453116
0.35297363 0.19460715 0.70586648
0.42878232 0.07797777 0.37887886
0.75911931 0.92856367 0.99140142
0.59274526 0.10139035 0.47584077
0.40773193 0.35066354 0.49490398
0.45024979 0.00588851 0.92524641
0.49795902 0.04267621 0.78504529
0.35929496 0.26570146 0.79629918
0.31888190 0.23354950 0.94050337
0.61646042 0.97356313 0.05774875
0.50664001 0.04163278 0.97750312
0.37839760 0.10135704 0.19982363
0.49116923 0.03636008 0.28090522
0.58789118 0.99410469 0.50437143
0.65526385 0.02426886 0.37067288
0.52368074 0.82441947 0.25943984
0.45368847 0.79623487 0.39168604
0.48669952 0.60576552 0.44233716
0.52129675 0.75403617 0.43355759
0.38091291 0.79989880 0.65266953
0.34498560 0.65162611 0.66050309
0.69598891 0.84047099 0.20903591
0.67414667 0.89086155 0.11478952
0.59622922 0.83534584 0.16665334
0.74805075 0.97369402 0.26654695
0.68436265 0.06184739 0.26566772
0.72513106 0.02358990 0.17230814
0.90038139 0.76019363 0.16384977
0.17461254 0.81859104 0.03080696
0.10968393 0.39729037 0.38499521
0.04846409 0.51012524 0.30186700
0.29281739 0.60950927 0.26352964
0.35182363 0.49332374 0.34185553
0.33541663 0.51214122 0.65323399
0.33798584 0.49328500 0.50122060
0.19136974 0.27416537 0.52612867
0.19016435 0.29228407 0.67774300
0.42259560 0.25144837 0.94926599
0.28983037 0.29959648 0.89071134
0.41840062 0.46231140 0.72792211
0.55090495 0.42383425 0.79242852
0.49252168 0.40335874 0.18545018
0.51257031 0.42756201 0.03620163
0.64387329 0.19812434 0.01682099
0.63190603 0.17948132 0.16829932
0.24626900 0.51118876 0.85669598
0.19263862 0.52458238 0.76270409
0.30033910 0.54016870 0.76630205
0.19194559 0.36694729 0.87084128
0.20337793 0.29652933 0.78835728
0.13539278 0.38114094 0.77865196
0.39979505 0.55425077 0.55668063
0.92011085 0.99859837 0.94925606
0.40815849 0.55128756 0.97722885
0.30558741 0.33876207 0.17834866
0.64677384 0.17419537 0.78186916
0.56916648 0.29189748 0.83879928
0.51735291 0.15055276 0.05645975
0.59731889 0.03530137 0.99947921
0.81879607 0.23858973 0.72872848
0.73100309 0.18269480 0.83942583
0.75601977 0.94055898 0.73708246
0.84358572 0.99705517 0.62606546
0.09116376 0.97887983 0.50824960
0.04119963 0.09647426 0.59096462
0.79774662 0.06095247 0.49588708
0.84934628 0.95000574 0.40483337
0.89872301 0.93927957 0.13624602
0.00048703 0.96291056 0.24715283
0.87918790 0.78194501 0.39668399
0.77386787 0.76239709 0.28811677
0.86441038 0.23451429 0.49591460
0.80739899 0.26245382 0.58443925
0.77856111 0.17547981 0.52516557
0.99377662 0.23098291 0.58741088
0.99605753 0.16583496 0.67371041
0.93431613 0.25570601 0.67446581
0.36908034 0.67676979 0.17755733
0.32618696 0.98389292 0.16899603
0.51950013 0.75227950 0.71875188
0.47724982 0.72629353 0.86431477
0.53031175 0.97735680 0.92266703
0.57557049 0.00247469 0.78021273
0.80188824 0.75667449 0.66360156
0.69928240 0.85252601 0.72151728
0.55773247 0.82987543 0.50197689
0.66039173 0.73644306 0.44355633
0.02918956 0.70508402 0.35212298
0.90428136 0.63279128 0.39834644
0.86917819 0.81378612 0.58751960
0.00098876 0.88093949 0.54695367
0.19202362 0.57767493 0.35452550
0.12671959 0.67904116 0.44483348
0.16447243 0.86931045 0.26619646
0.22871357 0.76926967 0.17020827
0.85107728 0.56360975 0.55578416
0.75176880 0.58211595 0.59654941
0.83753590 0.63670273 0.63546276
0.80091924 0.59253199 0.41528004
0.74944940 0.68611079 0.39337713
0.70080322 0.61002229 0.45457786
0.78455655 0.83986148 0.15700008
0.20766150 0.82077188 0.41829434
0.48082117 0.73679545 0.21250914
0.75025474 0.67678152 0.87336553
0.78201531 0.86711907 0.98986087
0.93413473 0.46216131 0.97768615
0.54014553 0.27049827 0.27630186
0.45287496 0.17590709 0.69247704
0.94772412 0.95064177 0.98433182
0.12711296 0.63177219 0.21762094
0.25006091 0.59783121 0.19142218
0.48318268 0.29492058 0.98747439
0.24023187 0.82292036 0.36150559
0.44982873 0.84327120 0.98297047
0.50811757 0.57396056 0.22642818
0.48732115 0.89019158 0.15194373
0.71100390 0.83583212 0.85080998
0.74946282 0.52441949 0.93690713
0.99944275 0.63847025 0.61601901
0.22299374 0.26520414 0.20243255
0.90734862 0.88610147 0.88466124
0.67712303 0.79430927 0.09446132
0.80414696 0.43994698 0.07733604
0.04451879 0.53811205 0.88196371
0.04794271 0.12632932 0.93416601
0.26200558 0.78669526 0.49594412
0.63283882 0.13644385 0.29658160
0.43927405 0.39631950 0.31268039
0.36261889 0.31246198 0.67357571
0.55633168 0.05142213 0.65650733
0.36030274 0.10130184 0.03225226
0.47292599 0.87677400 0.53626004
0.81726884 0.89920774 0.07108691
0.10315704 0.96161741 0.93050430
0.26041639 0.69013791 0.14076601
0.97063884 0.62110429 0.26755949
0.27144217 0.36653160 0.41320390
0.57996375 0.32083349 0.92181626
0.31472369 0.69052364 0.06680300
0.20696411 0.46151429 0.27291292
0.41003596 0.20460603 0.10345579
0.52783371 0.42769777 0.89869463
0.67532220 0.02698092 0.85445074
0.00518864 0.89036701 0.39664148
0.27990052 0.66368114 0.34467965
0.22966988 0.98404823 0.32915618
0.42002176 0.00080196 0.01255149
0.45480885 0.67930769 0.00566318
0.55864384 0.90240390 0.65003162
0.09880966 0.83815004 0.41702212
position of ions in cartesian coordinates (Angst):
9.19248807 12.35550045 1.41675262
9.30798717 10.99441519 1.74994099
10.10574343 10.10686055 0.99527979
9.82629750 12.90713643 0.28417197
10.63989450 12.02624337 15.86440898
10.79177094 10.67425991 16.22230257
8.29865152 13.07176587 2.46125039
8.46355811 10.70142935 3.02388159
11.78644124 9.99040233 15.24806716
11.50185729 12.32803819 14.60610835
13.28117387 10.86178586 13.13305995
13.89268567 9.61319815 12.93423584
14.87297545 9.45577970 11.92862419
13.63224511 11.94374739 12.31788554
14.60414312 11.78678222 11.31153871
15.23712777 10.55397062 11.12370802
16.10343383 9.18212290 9.22639579
15.20623368 8.20838109 9.64857572
15.05994887 7.03196337 8.92162325
0.50505704 8.99639064 8.03044222
0.34514516 7.81313817 7.29444263
15.80005670 6.82441418 7.75715202
15.62966865 5.50215334 7.00226328
0.44972413 5.28700778 5.99618202
0.23992667 5.40806995 4.61173670
1.28514622 5.10044585 3.72192285
1.70478423 4.92273141 6.48241684
2.74072325 4.63673229 5.60338406
2.52804339 4.69699805 4.22545242
4.58100992 3.45447092 4.06794518
4.06890414 2.48641002 4.94329967
4.93821110 1.70610065 5.70785775
5.96096768 3.61552375 3.93245385
6.83171234 2.82850432 4.69207940
6.32009917 1.87732131 5.58476439
15.70794916 4.36456101 8.03225664
14.25021739 5.51548759 6.29875298
13.09264490 11.75428738 0.23828968
14.10509458 12.15775934 15.67730253
15.07792004 11.27659434 15.21462268
12.96412560 10.42927977 0.66593098
13.91527026 9.53772235 0.16602845
14.94946602 9.95513379 15.63603936
12.22034927 12.96480021 0.60445555
13.94897933 13.65412227 15.36151664
15.83686870 8.75779019 15.27745778
14.03717353 8.02155310 0.41736150
15.76238270 6.12122119 15.83970132
0.60331052 5.87330576 15.10638549
1.04387555 4.55840510 14.90757084
15.06931298 5.06117632 0.11159687
15.51140907 3.74372885 16.24387793
0.32911491 3.48870607 15.46676876
1.69857545 1.97378779 14.05377066
1.17482382 2.04286612 12.75798880
2.03321832 1.98350169 11.64946439
3.07674914 1.81986352 14.23997545
3.93259944 1.75998999 13.13118596
3.40953729 1.85200890 11.83524985
4.35967713 1.81272990 10.61519288
4.36273337 0.41324853 9.98151648
5.36436917 0.06427638 9.06179720
5.34698496 15.12353041 8.44161077
3.36029645 15.82663966 10.30073043
3.33396518 14.56937225 9.68444999
4.32939938 14.21359391 8.74689388
5.25954813 12.68000586 6.93414423
5.59834642 13.76410679 6.10004949
6.43808633 13.55440580 4.97558933
5.80004510 11.40763206 6.67263095
6.62708310 11.19754879 5.55291217
6.94576445 12.26401007 4.70017459
3.88905389 2.82716636 9.55998962
5.77316817 2.17785586 11.08137768
7.96589161 4.50409626 6.82444079
8.80222402 3.37948496 6.74372952
9.01441372 2.51933137 7.83465868
7.29152203 4.84119145 8.00590562
7.48777859 3.96976956 9.09536460
8.32461325 2.84227651 9.01310824
7.93990671 5.22621301 5.44990523
9.38813940 3.27430238 5.32601811
8.32106341 2.09330976 10.37802571
6.87209556 4.05330203 10.50510945
7.02810716 2.54404589 12.75662554
7.47196413 1.36444722 13.35716040
7.06837432 1.04483401 14.67069128
6.21306414 3.42110804 13.47136888
5.84019164 3.12501470 14.79725873
6.28100347 1.94803793 15.40561684
7.06334484 1.14962959 1.34427511
8.18589395 0.61629236 0.70384328
9.20217324 0.00732313 1.44791341
7.01290365 1.17219834 2.74951770
8.04644766 0.57457281 3.49368071
9.11891532 16.27682621 2.82765033
10.20717247 15.53750170 3.62115569
9.63355731 15.16020905 4.99306364
9.96077814 15.91585451 6.12362959
9.34542156 15.63688471 7.35028807
8.74637613 14.08650854 5.10049988
8.12023945 13.81543528 6.31907933
8.40688332 14.59736745 7.44196567
7.38976310 12.84001143 8.84749292
7.88049168 11.94541245 7.88718753
7.56472179 10.58142700 7.97073191
6.58852964 12.36587263 9.89669714
6.26810586 11.00161704 9.97492999
6.76260528 10.10979650 9.01668745
10.60439435 14.26399757 2.85143837
11.44536465 0.11196755 3.79394414
0.74723557 13.90940359 0.68268660
15.83132898 13.64129386 1.28330340
15.66254756 12.62097914 2.21954407
1.89393852 13.17537838 0.99268515
1.73053083 12.17643466 1.97052376
0.48316176 11.89316565 2.54054469
0.59751943 15.08655436 16.02239709
14.77783730 14.61934075 0.74974811
0.61902835 10.72520058 3.53629832
2.79296532 11.24036685 2.58124604
2.70207969 9.22785536 4.45750393
1.87365052 8.26592327 5.05399487
2.43618804 7.22213618 5.81892184
4.11948358 9.16769210 4.68377251
4.66482721 8.11154229 5.43011556
3.82997723 7.13276268 5.98169230
4.35349723 6.21999389 8.23109217
4.99992027 7.32715652 8.81218863
4.97789212 7.49969653 10.20939528
3.65704498 5.31394919 9.04125213
3.64117584 5.48363618 10.43313158
4.31392884 6.56817342 11.01906686
4.30182254 6.73816531 12.55505401
5.64987160 6.27778450 13.16359380
5.66712375 5.31832789 14.18632573
6.89010786 4.91398447 14.76345351
6.84468096 6.83246383 12.70500031
8.06454239 6.47599080 13.29866287
8.09934132 5.54805016 14.36503666
9.37965785 5.08974117 0.24887406
8.72748992 6.05816394 1.03975459
8.56114939 5.84407446 2.42178123
9.95695001 3.96346170 0.87132346
9.82378088 3.77681636 2.26024950
9.06793564 4.68432993 3.02186118
4.07511194 8.22345696 12.90124202
3.15733359 5.88671330 13.13070460
5.00364198 7.61882953 2.32082767
5.46682686 8.59019722 1.42267494
6.34589261 8.26694506 0.37337899
5.38326991 6.28572772 2.23516984
6.29796819 5.97666935 1.24292198
6.78286814 6.93739896 0.34489216
4.08413164 8.25655378 3.36128952
4.88715063 9.97181139 1.81304313
7.81297151 6.28386025 15.72748991
6.94450793 4.62382684 0.95287681
8.76304035 3.71779944 15.53347133
9.37759696 3.84157834 14.26701643
10.10135886 2.76701780 13.74767778
8.90637762 2.54352112 16.25899476
9.64023553 1.48468232 15.74197457
10.23505749 1.58925901 14.49281900
11.98502345 0.96059462 12.93495665
12.30916797 2.32250580 12.92163334
13.11882095 2.83153053 11.91520849
12.53710554 0.10024745 11.98254193
13.34642765 0.61561905 10.97511292
13.61371277 1.98513607 10.93188206
14.44712865 2.55255453 9.80712613
14.96423715 1.40298060 8.94839506
16.30842233 1.03413733 9.00151512
0.44902275 16.29754006 8.21969721
14.07979196 0.72306933 8.10695369
14.54739797 16.01528191 7.29054251
15.89836208 15.63993638 7.34601775
15.42627683 14.28229225 5.37605712
15.52369084 14.99541982 4.17672852
14.58725316 14.78347920 3.16087494
14.40198740 13.34529960 5.55484134
13.44993358 13.14952161 4.54941250
13.54357560 13.86541112 3.34938644
13.54731184 3.45129650 8.94172125
15.63296125 3.36131025 10.38963548
4.98632535 14.20494049 3.83145540
5.18877634 12.81685735 3.88333886
5.86567773 12.12321814 2.86240960
5.47423519 14.98166281 2.79327496
6.16207548 14.30427502 1.79431557
6.32461742 12.91427087 1.79852109
4.18371312 14.66094310 5.06184359
4.55758260 12.25960313 5.17429445
7.06103144 12.48524182 0.49948843
6.80795808 14.89734148 0.55252165
8.04910987 13.91701514 14.69758208
8.07353009 12.85731729 13.78799032
8.46421183 13.09689906 12.45181137
8.56132273 15.16673156 14.32379569
8.96506499 15.39935648 13.01099688
8.83616618 14.40174191 12.05537021
10.14317014 13.81404900 10.04821236
11.26793733 13.48644459 10.78904213
12.20729610 12.60726915 10.26192854
9.96966661 13.28434470 8.77115447
10.90717848 12.41830143 8.24570252
12.01011469 12.05800402 8.99727174
12.99804214 11.05276582 8.43503635
14.32623265 11.74396122 8.06539720
15.07883949 11.23826401 7.00853083
16.23801567 11.88572680 6.60238099
14.77027243 12.88525568 8.76098550
15.96757017 13.51438086 8.37376006
0.36181884 13.01904963 7.27554891
2.29130648 12.71859212 5.88180934
2.42408925 11.39339060 6.27547665
3.00556096 10.45864410 5.42777164
2.76839510 13.14179335 4.62969383
3.35612048 12.21488365 3.74040508
3.45066221 10.84693720 4.10735754
13.22882587 9.95703733 9.47950197
12.39125964 10.42442413 7.17155837
10.18584261 9.04649054 1.24161992
9.69195119 13.95218280 16.32138964
15.34694482 8.48570084 11.77853328
13.61208965 8.76588750 13.55920904
13.15484718 12.91221178 12.46526086
14.86441670 12.62672420 10.67598064
14.36293137 6.26765747 9.26263112
14.61410201 8.36741107 10.54164086
1.18656090 9.77069216 7.67648189
0.89029145 7.66915664 6.36776601
1.12880507 5.17270627 2.64468214
15.59825665 5.73905494 4.22910150
1.87182794 4.86077545 7.55751505
3.72393151 4.36657456 5.99155718
4.53900113 0.96534482 6.40176253
2.99030375 2.34192690 5.02672750
6.35913479 4.35374256 3.23656130
7.90571644 2.95438427 4.58932611
15.50125316 3.40640009 7.55048083
14.98621029 4.54455506 8.83043124
0.38818324 4.35393043 8.46288056
14.09665630 4.57824683 5.76710563
14.21465259 6.34584217 5.59025874
13.46343040 5.64737049 7.04424611
15.89179257 11.60079142 14.56856461
12.17266774 10.11301139 1.34328711
1.93890349 4.36904939 14.31786879
1.17258355 6.70743298 14.69475273
14.18804727 5.25816447 0.72288766
14.96864017 2.91688199 0.37671859
1.62802907 2.04086431 10.64719706
0.10089659 2.13928314 12.60987228
3.48423205 1.74321429 15.24693128
5.00583296 1.64227640 13.27768606
6.12280660 14.85680450 7.72804069
6.15637139 0.77438264 8.82838178
2.59488944 16.09406499 11.03262865
2.54053441 13.86361139 9.92970582
6.68974191 14.38993236 4.31960714
5.21695680 14.76120867 6.31750045
5.57730122 10.57772488 7.34383265
7.01703245 10.20003754 5.34585430
4.57972631 2.81934376 8.71498780
3.86358886 3.81880621 9.99745565
2.88944600 2.55676200 9.21705699
6.45060118 2.16331586 10.22874881
6.10863191 1.45510808 11.82622199
5.76144235 3.17649190 11.52156615
6.99883619 1.27279884 6.18428269
12.39079004 15.15656014 16.18223470
9.67513534 1.65495268 7.76695178
6.65523939 5.72373570 8.07811266
7.34924081 0.09611571 15.10241388
8.12797881 0.69658610 12.81396907
5.86462280 4.33693487 12.99766166
5.20497716 3.81213174 15.35144691
10.06222807 15.89106768 0.94260892
8.26967501 0.67955462 15.95537851
6.17642728 1.65440898 3.26163834
8.01715188 0.59349052 4.58509954
9.59590420 16.22635906 8.23264592
10.69560039 0.39613055 6.05033987
8.54782379 13.45665750 4.23472904
7.40536896 12.99661195 6.39332898
7.94419465 9.88765965 7.22008623
8.50891091 12.30782005 7.07678094
6.21748364 13.05641676 10.65325438
5.63105704 10.63622306 10.78111833
11.36033867 13.71865981 3.41200657
11.00381684 14.54116405 1.87366178
9.73200258 13.63500411 2.72021343
12.21012252 15.89320415 4.35073545
11.17056805 1.00950933 4.33638414
11.83601391 0.38504817 2.81251439
14.69655245 12.40832572 2.67445192
2.85012816 13.36152245 0.50284925
1.79032535 6.48480614 6.28411733
0.79105927 8.32656298 4.92725000
4.77953696 9.94876733 4.30148515
5.74267137 8.05231905 5.57996621
5.47486671 8.35946898 10.66246782
5.51680286 8.05168672 8.18121623
3.12364899 4.47508776 8.58778034
3.10397391 4.77083180 11.06251824
6.89785292 4.10428758 15.49447553
4.73078107 4.89018924 14.53871223
6.82938000 7.54611747 11.88157107
8.99219329 6.91807089 12.93448248
8.03922736 6.58385763 3.02702647
8.36647284 6.97891758 0.59090421
10.50967699 3.23390153 0.27456205
10.31434037 2.92959924 2.74708008
4.01974687 8.34392237 13.98349360
3.14436040 8.56254089 12.44930292
4.90231072 8.81694993 12.50803093
3.13304835 5.98952861 14.21438148
3.31965370 4.84012542 12.86802931
2.20996026 6.22120568 12.70961339
6.52568899 9.04680573 9.08646732
15.01858826 16.29970753 15.49431345
6.66220196 8.99843848 15.95090171
4.98797671 5.52947294 2.91111130
10.55702147 2.84331887 12.76212642
9.29026868 4.76452165 13.69137318
8.44453724 2.45741034 0.92156911
9.74978881 0.57620964 16.31408512
13.36486907 3.89440133 11.89473311
11.93186063 2.98205154 13.70160010
12.34019753 15.35235461 12.03109167
13.76950026 16.27451852 10.21900716
1.48802829 15.97784997 8.29594768
0.67248449 1.57470938 9.64607069
13.02128762 0.99490192 8.09415939
13.86352750 15.50655016 6.60792740
14.66948341 15.33147133 2.22388735
0.00794959 15.71719019 4.03417326
14.35061990 12.76336449 6.47490845
12.63152467 12.44429188 4.70281069
14.10941256 3.82787961 8.09460859
13.17883926 4.28392498 9.53955978
12.70813049 2.86428425 8.57206005
16.22100411 3.77023836 9.58806447
16.25823446 2.70685536 10.99669594
15.25045516 4.17378328 11.00902603
6.02434550 11.04663294 2.89819475
5.32421463 16.05967657 2.75845219
8.47958542 12.27914665 11.73188920
7.78995112 11.85498843 14.10785196
8.65605902 15.95299019 15.06031173
9.39479868 0.04039334 12.73508920
13.08888957 12.35088426 10.83169337
11.41409694 13.91542891 11.77702768
9.10363607 13.54571288 8.19356084
10.77930065 12.02065500 7.23998624
0.47644910 11.50879438 5.74755754
14.76021005 10.32878994 6.50204393
14.18723555 13.28309373 9.58983906
0.01613912 14.37921037 8.92769819
3.13432201 9.42914859 5.78677288
2.06839138 11.08370757 7.26083263
2.68461534 14.18939437 4.34501455
3.73319686 12.55647016 2.77823908
13.89178189 9.19956848 9.07183462
12.27081071 9.50163752 9.73722890
13.67075155 10.39263491 10.37239540
13.07307298 9.67165422 6.77844407
12.23295210 11.19910221 6.42093194
11.43892066 9.95714114 7.41988610
12.80599157 13.70871103 2.56264727
3.38957264 13.39711940 6.82764524
7.84824478 12.02640692 3.46869866
12.24609734 11.04682440 14.25558376
12.76451196 14.15362538 16.15708894
15.24749424 7.54366762 15.95836603
8.81657174 4.41523121 4.50996081
7.39209037 2.87125856 11.30301587
15.46930823 15.51693182 16.06684055
2.07481219 10.31215575 3.55213646
4.08164065 9.75815120 3.12450495
7.88679073 4.81386646 16.11813542
3.92120530 13.43218815 5.90070600
7.34236802 13.76436648 16.04461980
8.29379261 9.36852046 3.69589339
7.95434126 14.53022841 2.48011456
11.60542213 13.64294146 13.88741886
12.23317115 8.55988210 15.29274698
16.31349000 10.42148541 10.05502312
3.63983445 4.32881732 3.30422266
14.81027566 14.46346724 14.43995896
11.05239873 12.96518118 1.54185300
13.12575772 7.18107231 1.26232415
0.72666177 8.78338008 14.39592829
0.78254900 2.06202116 15.24800481
4.27660855 12.84090085 8.09509043
10.32956591 2.22711644 4.84097860
7.17008835 6.46895903 5.10375248
5.91887793 5.10018747 10.99449729
9.08077156 0.83934213 10.71589720
5.88107237 1.65350797 0.52644028
7.71937503 14.31121881 8.75315049
13.33994073 14.67739545 1.16032218
1.68378963 15.69608264 15.18823624
4.25066886 11.26483522 2.29766527
15.84333571 10.13802804 4.36726272
4.43063810 5.98274347 6.74455609
9.46650805 5.23683216 15.04642496
5.13710442 11.27113133 1.09039770
3.37818943 7.53310658 4.45464454
6.69284712 3.33969947 1.68866600
8.61561100 6.98113353 14.66902017
11.02300453 0.44039838 13.94684548
0.08469202 14.53309188 6.47421457
4.56870024 10.83299232 5.62606315
3.74880631 16.06221163 5.37267998
6.85584120 0.01309006 0.20487277
7.42365646 11.08805803 0.09243774
9.11851199 14.72956505 10.61019686
1.61282915 13.68077591 6.80687932
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 78997
maximum and minimum number of plane-waves per node : 78997 78997
maximum number of plane-waves: 78997
maximum index in each direction:
IXMAX= 26 IYMAX= 26 IZMAX= 26
IXMIN= -26 IYMIN= -26 IZMIN= -26
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 108
NGY is ok and might be reduce to 108
NGZ is ok and might be reduce to 108
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 963956. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 139678. kBytes
fftplans : 118750. kBytes
grid : 294181. kBytes
one-center: 1290. kBytes
wavefun : 380057. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 53 NGY = 53 NGZ = 53
(NGX =216 NGY =216 NGZ =216)
gives a total of 148877 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1314.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 5778
Maximum index for augmentation-charges 1232 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.109
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.7002209E+04 (-0.5471568E+05)
number of electron 1314.0000000 magnetization
augmentation part 1314.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -64925.73013058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4558.77554873
PAW double counting = 39346.97235917 -39553.75606939
entropy T*S EENTRO = 0.01030691
eigenvalues EBANDS = -3935.10714340
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7002.20875923 eV
energy without entropy = 7002.19845232 energy(sigma->0) = 7002.20532359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.8969849E+04 (-0.8599096E+04)
number of electron 1314.0000000 magnetization
augmentation part 1314.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -64925.73013058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4558.77554873
PAW double counting = 39346.97235917 -39553.75606939
entropy T*S EENTRO = -0.03911338
eigenvalues EBANDS = -12904.90688054
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1967.64039820 eV
energy without entropy = -1967.60128482 energy(sigma->0) = -1967.62736041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.8601493E+03 (-0.8460757E+03)
number of electron 1314.0000000 magnetization
augmentation part 1314.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -64925.73013058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4558.77554873
PAW double counting = 39346.97235917 -39553.75606939
entropy T*S EENTRO = 0.02100614
eigenvalues EBANDS = -13765.11625420
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2827.78965234 eV
energy without entropy = -2827.81065849 energy(sigma->0) = -2827.79665439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.2752071E+02 (-0.2734304E+02)
number of electron 1314.0000000 magnetization
augmentation part 1314.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -64925.73013058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4558.77554873
PAW double counting = 39346.97235917 -39553.75606939
entropy T*S EENTRO = 0.01492847
eigenvalues EBANDS = -13792.63088952
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2855.31036533 eV
energy without entropy = -2855.32529380 energy(sigma->0) = -2855.31534149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.9242681E+00 (-0.9225493E+00)
number of electron 1314.0000015 magnetization
augmentation part 51.4324567 magnetization
Broyden mixing:
rms(total) = 0.85290E+01 rms(broyden)= 0.85207E+01
rms(prec ) = 0.96162E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -64925.73013058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4558.77554873
PAW double counting = 39346.97235917 -39553.75606939
entropy T*S EENTRO = 0.01473668
eigenvalues EBANDS = -13793.55496579
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2856.23463339 eV
energy without entropy = -2856.24937007 energy(sigma->0) = -2856.23954562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.1677007E+03 (-0.3072539E+02)
number of electron 1314.0000021 magnetization
augmentation part 47.6979134 magnetization
Broyden mixing:
rms(total) = 0.50826E+01 rms(broyden)= 0.50782E+01
rms(prec ) = 0.58821E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -66349.95727094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4649.93734963
PAW double counting = 62449.26282085 -62677.48713635
entropy T*S EENTRO = 0.05054045
eigenvalues EBANDS = -12271.38411489
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2688.53392345 eV
energy without entropy = -2688.58446390 energy(sigma->0) = -2688.55077027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1741
total energy-change (2. order) : 0.1042147E+02 (-0.1251728E+02)
number of electron 1314.0000021 magnetization
augmentation part 48.1958491 magnetization
Broyden mixing:
rms(total) = 0.39124E+01 rms(broyden)= 0.39067E+01
rms(prec ) = 0.53594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
1.6942 0.4935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -67191.08684383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4690.88614038
PAW double counting = 79924.46980823 -80158.53205065
entropy T*S EENTRO = -0.02850955
eigenvalues EBANDS = -11454.86488559
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2678.11245322 eV
energy without entropy = -2678.08394367 energy(sigma->0) = -2678.10295004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.2957617E+02 (-0.5304714E+01)
number of electron 1314.0000019 magnetization
augmentation part 47.7365825 magnetization
Broyden mixing:
rms(total) = 0.20425E+01 rms(broyden)= 0.20382E+01
rms(prec ) = 0.24616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
2.0291 0.7221 0.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -67653.86336628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4723.84364283
PAW double counting = 94963.09219625 -95201.07530961
entropy T*S EENTRO = -0.05452616
eigenvalues EBANDS = -10991.52280462
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2648.53627979 eV
energy without entropy = -2648.48175363 energy(sigma->0) = -2648.51810441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1746
total energy-change (2. order) : 0.2732625E+01 (-0.1969981E+01)
number of electron 1314.0000017 magnetization
augmentation part 46.6550027 magnetization
Broyden mixing:
rms(total) = 0.12285E+01 rms(broyden)= 0.12245E+01
rms(prec ) = 0.14961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0619
2.1861 1.1031 0.5834 0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -67931.55840809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4741.80118878
PAW double counting = 104689.87516520 -104928.93489874
entropy T*S EENTRO = -0.04663668
eigenvalues EBANDS = -10727.98395324
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2645.80365497 eV
energy without entropy = -2645.75701829 energy(sigma->0) = -2645.78810941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1926452E+01 (-0.5189552E+00)
number of electron 1314.0000017 magnetization
augmentation part 46.5182835 magnetization
Broyden mixing:
rms(total) = 0.65456E+00 rms(broyden)= 0.65349E+00
rms(prec ) = 0.78316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
2.2633 1.4755 0.6501 0.6501 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -67995.86142567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4745.67468167
PAW double counting = 109771.30953295 -110008.57434868
entropy T*S EENTRO = -0.10721545
eigenvalues EBANDS = -10667.36231582
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.87720321 eV
energy without entropy = -2643.76998776 energy(sigma->0) = -2643.84146472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1748
total energy-change (2. order) :-0.4137804E+00 (-0.2325351E+00)
number of electron 1314.0000018 magnetization
augmentation part 46.6296795 magnetization
Broyden mixing:
rms(total) = 0.76895E+00 rms(broyden)= 0.76533E+00
rms(prec ) = 0.11008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
2.3094 1.6132 0.6775 0.6775 0.3472 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68009.64962404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4745.80778175
PAW double counting = 112196.71046527 -112432.26935579
entropy T*S EENTRO = -0.09753374
eigenvalues EBANDS = -10655.83660485
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2644.29098360 eV
energy without entropy = -2644.19344986 energy(sigma->0) = -2644.25847236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1747
total energy-change (2. order) : 0.5862461E+00 (-0.7713684E-01)
number of electron 1314.0000017 magnetization
augmentation part 46.6408296 magnetization
Broyden mixing:
rms(total) = 0.36445E+00 rms(broyden)= 0.35877E+00
rms(prec ) = 0.48540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
2.3077 1.6854 0.8129 0.6756 0.5400 0.3618 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68010.98476524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4745.94522544
PAW double counting = 113030.96507047 -113265.90032362
entropy T*S EENTRO = -0.08198421
eigenvalues EBANDS = -10654.69184813
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.70473749 eV
energy without entropy = -2643.62275328 energy(sigma->0) = -2643.67740942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1750
total energy-change (2. order) : 0.8787259E-01 (-0.2891429E-01)
number of electron 1314.0000018 magnetization
augmentation part 46.5899803 magnetization
Broyden mixing:
rms(total) = 0.23343E+00 rms(broyden)= 0.23173E+00
rms(prec ) = 0.29637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9153
2.2737 1.7219 1.0911 0.6368 0.6368 0.3703 0.3352 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68021.04822511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4746.08551124
PAW double counting = 113362.46678818 -113597.03297699
entropy T*S EENTRO = -0.12889124
eigenvalues EBANDS = -10645.00295877
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.61686490 eV
energy without entropy = -2643.48797365 energy(sigma->0) = -2643.57390115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3179533E-01 (-0.9566179E-02)
number of electron 1314.0000017 magnetization
augmentation part 46.6246041 magnetization
Broyden mixing:
rms(total) = 0.12856E+00 rms(broyden)= 0.12758E+00
rms(prec ) = 0.17286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
2.1729 1.7703 1.4697 0.6642 0.6642 0.5790 0.3762 0.3232 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68029.84701149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4746.09988602
PAW double counting = 113435.42789496 -113669.79185826
entropy T*S EENTRO = -0.10753683
eigenvalues EBANDS = -10636.41033176
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.58506956 eV
energy without entropy = -2643.47753273 energy(sigma->0) = -2643.54922395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) :-0.6262310E-02 (-0.4653756E-02)
number of electron 1314.0000017 magnetization
augmentation part 46.6161023 magnetization
Broyden mixing:
rms(total) = 0.80227E-01 rms(broyden)= 0.79581E-01
rms(prec ) = 0.11380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9265
2.1163 2.1163 1.5524 0.7560 0.7560 0.5768 0.4656 0.3791 0.3030 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68041.14628287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4746.28166049
PAW double counting = 113416.86933094 -113651.11745272
entropy T*S EENTRO = -0.12870679
eigenvalues EBANDS = -10625.39376871
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.59133187 eV
energy without entropy = -2643.46262508 energy(sigma->0) = -2643.54842961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.7388456E-02 (-0.2142038E-02)
number of electron 1314.0000017 magnetization
augmentation part 46.6083058 magnetization
Broyden mixing:
rms(total) = 0.38669E-01 rms(broyden)= 0.38450E-01
rms(prec ) = 0.62994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
2.2776 2.2776 1.4189 1.1092 0.7171 0.7171 0.5635 0.3992 0.3755 0.2983
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68052.97827370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4746.46203966
PAW double counting = 113394.38897610 -113628.53365153
entropy T*S EENTRO = -0.13353014
eigenvalues EBANDS = -10613.84816852
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.59872033 eV
energy without entropy = -2643.46519019 energy(sigma->0) = -2643.55421028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1774
total energy-change (2. order) :-0.7539662E-02 (-0.1045332E-02)
number of electron 1314.0000017 magnetization
augmentation part 46.6082042 magnetization
Broyden mixing:
rms(total) = 0.30332E-01 rms(broyden)= 0.30241E-01
rms(prec ) = 0.47773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9450
2.3800 2.3800 1.3759 1.3759 0.7165 0.7165 0.6292 0.4815 0.3901 0.3512
0.3001 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68065.17129554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4746.65091151
PAW double counting = 113383.56985119 -113617.64590006
entropy T*S EENTRO = -0.12790092
eigenvalues EBANDS = -10601.92581395
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.60625999 eV
energy without entropy = -2643.47835907 energy(sigma->0) = -2643.56362635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.4103880E-02 (-0.5783149E-03)
number of electron 1314.0000017 magnetization
augmentation part 46.6050993 magnetization
Broyden mixing:
rms(total) = 0.23012E-01 rms(broyden)= 0.22895E-01
rms(prec ) = 0.36589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9520
2.4620 2.4620 1.5124 1.5124 0.7250 0.7250 0.7237 0.5961 0.3929 0.3929
0.2429 0.3018 0.3266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68073.18658481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4746.79551819
PAW double counting = 113364.64428623 -113598.68789670
entropy T*S EENTRO = -0.13021014
eigenvalues EBANDS = -10594.08936443
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.61036387 eV
energy without entropy = -2643.48015373 energy(sigma->0) = -2643.56696049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) :-0.2686801E-02 (-0.4071268E-03)
number of electron 1314.0000017 magnetization
augmentation part 46.6040413 magnetization
Broyden mixing:
rms(total) = 0.17994E-01 rms(broyden)= 0.17914E-01
rms(prec ) = 0.29543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9742
2.6361 2.6361 1.5932 1.5932 1.0003 0.7777 0.6642 0.6642 0.4798 0.3953
0.3584 0.2429 0.3032 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68080.83577615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4746.93392073
PAW double counting = 113343.32297432 -113577.35650603
entropy T*S EENTRO = -0.13185184
eigenvalues EBANDS = -10586.58969951
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.61305067 eV
energy without entropy = -2643.48119884 energy(sigma->0) = -2643.56910006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) :-0.1408667E-02 (-0.3207952E-03)
number of electron 1314.0000017 magnetization
augmentation part 46.6003348 magnetization
Broyden mixing:
rms(total) = 0.90470E-02 rms(broyden)= 0.89911E-02
rms(prec ) = 0.14185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9864
3.0186 2.5187 1.7342 1.3433 1.3433 0.8183 0.7000 0.7000 0.5655 0.4704
0.3988 0.3567 0.2429 0.3018 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68088.47706309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4747.06953971
PAW double counting = 113306.66743581 -113540.70405874
entropy T*S EENTRO = -0.12961078
eigenvalues EBANDS = -10579.08459005
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.61445934 eV
energy without entropy = -2643.48484856 energy(sigma->0) = -2643.57125575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1769
total energy-change (2. order) :-0.7222654E-03 (-0.1042236E-03)
number of electron 1314.0000017 magnetization
augmentation part 46.6004192 magnetization
Broyden mixing:
rms(total) = 0.68456E-02 rms(broyden)= 0.68287E-02
rms(prec ) = 0.10146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0127
3.4259 2.4696 1.6262 1.6262 1.4489 1.0278 0.7160 0.7160 0.6326 0.4914
0.4351 0.4066 0.3553 0.2429 0.3018 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68091.71535678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4747.10903313
PAW double counting = 113289.28621874 -113523.32481638
entropy T*S EENTRO = -0.13011636
eigenvalues EBANDS = -10575.88403175
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.61518161 eV
energy without entropy = -2643.48506524 energy(sigma->0) = -2643.57180948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1753
total energy-change (2. order) :-0.4702951E-03 (-0.5323892E-04)
number of electron 1314.0000017 magnetization
augmentation part 46.5999840 magnetization
Broyden mixing:
rms(total) = 0.58701E-02 rms(broyden)= 0.58489E-02
rms(prec ) = 0.81598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0483
3.9894 2.4215 1.9384 1.9384 1.2218 1.2218 0.7215 0.7215 0.6778 0.5711
0.4627 0.4033 0.2429 0.3622 0.3442 0.3025 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68093.59995886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4747.11740030
PAW double counting = 113281.39231316 -113515.42933986
entropy T*S EENTRO = -0.12949419
eigenvalues EBANDS = -10574.01046025
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.61565190 eV
energy without entropy = -2643.48615771 energy(sigma->0) = -2643.57248717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) :-0.1733835E-03 (-0.3045957E-04)
number of electron 1314.0000017 magnetization
augmentation part 46.5999813 magnetization
Broyden mixing:
rms(total) = 0.30518E-02 rms(broyden)= 0.30326E-02
rms(prec ) = 0.43430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
4.5260 2.3110 2.3110 1.9310 1.2378 1.2378 0.8363 0.7246 0.7246 0.6454
0.5059 0.4678 0.4001 0.2429 0.3574 0.2807 0.3034 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68094.58234601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4747.11643839
PAW double counting = 113279.78304885 -113513.81896250
entropy T*S EENTRO = -0.12996689
eigenvalues EBANDS = -10573.02792492
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.61582528 eV
energy without entropy = -2643.48585839 energy(sigma->0) = -2643.57250299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1546
total energy-change (2. order) :-0.3367830E-04 (-0.1080849E-04)
number of electron 1314.0000017 magnetization
augmentation part 46.5997734 magnetization
Broyden mixing:
rms(total) = 0.14928E-02 rms(broyden)= 0.14880E-02
rms(prec ) = 0.22170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
4.8888 2.4307 2.4307 1.7034 1.3284 1.3284 1.1440 0.7424 0.7424 0.6468
0.6468 0.4930 0.4615 0.4000 0.2429 0.3571 0.2808 0.3033 0.3131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68095.14149460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4747.11554062
PAW double counting = 113280.44381893 -113514.48126349
entropy T*S EENTRO = -0.12963534
eigenvalues EBANDS = -10572.46671287
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.61585896 eV
energy without entropy = -2643.48622362 energy(sigma->0) = -2643.57264718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1348
total energy-change (2. order) : 0.5091206E-06 (-0.4068191E-05)
number of electron 1314.0000017 magnetization
augmentation part 46.5997734 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1818.02644155
Ewald energy TEWEN = 16423.80376076
-Hartree energ DENC = -68095.36434827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4747.11324145
PAW double counting = 113281.12152435 -113515.16113195
entropy T*S EENTRO = -0.12965125
eigenvalues EBANDS = -10572.23938059
atomic energy EATOM = 53269.21368549
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2643.61585845 eV
energy without entropy = -2643.48620721 energy(sigma->0) = -2643.57264137
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7089 0.7215
(the norm of the test charge is 1.0000)
1 -55.2925 2 -54.5917 3 -54.1688 4 -55.5793 5 -54.5985
6 -54.4609 7 -57.0708 8 -56.7518 9 -56.2994 10 -56.2292
11 -54.9607 12 -53.7646 13 -53.7689 14 -53.8769 15 -53.7571
16 -55.1291 17 -55.0182 18 -53.6519 19 -53.6531 20 -53.8121
21 -53.5568 22 -53.7591 23 -53.9775 24 -53.9963 25 -53.9277
26 -53.9711 27 -53.9815 28 -53.7907 29 -55.2573 30 -54.9286
31 -53.5919 32 -53.4210 33 -53.4941 34 -53.3646 35 -53.3828
36 -53.2330 37 -53.1568 38 -54.6244 39 -54.4150 40 -53.8812
41 -54.0719 42 -54.4274 43 -54.3056 44 -56.6318 45 -56.0171
46 -56.4229 47 -56.3535 48 -54.8302 49 -53.5958 50 -53.6045
51 -53.6620 52 -53.7266 53 -54.9278 54 -54.8111 55 -53.6262
56 -53.6354 57 -53.5595 58 -53.5329 59 -53.6478 60 -53.4983
61 -53.8682 62 -53.7943 63 -53.9520 64 -53.7342 65 -54.0547
66 -55.5205 67 -56.7553 68 -56.1542 69 -56.1705 70 -56.1495
71 -54.6786 72 -56.5482 73 -52.8869 74 -53.1495 75 -54.6567
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91 -56.7129 92 -55.4826 93 -53.9428 94 -54.0493 95 -54.1145
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101 -53.8495 102 -54.1698 103 -55.5218 104 -55.6024 105 -54.3350
106 -54.3242 107 -54.2039 108 -54.2054 109 -54.0256 110 -52.7421
111 -52.4379 112 -54.6907 113 -54.7093 114 -54.2119 115 -54.5527
116 -55.0795 117 -54.8639 118 -56.1959 119 -56.3447 120 -56.6054
121 -57.6471 122 -57.7326 123 -55.4546 124 -55.1912 125 -56.6711
126 -55.7779 127 -56.8484 128 -55.3741 129 -54.1125 130 -53.9741
131 -54.0952 132 -54.0142 133 -54.1470 134 -54.1880 135 -54.2986
136 -54.5956 137 -56.0709 138 -53.9277 139 -55.6966 140 -58.0133
141 -56.9059 142 -55.1922 143 -54.1680 144 -54.8748 145 -54.0467
146 -55.4056 147 -53.1755 148 -53.3406 149 -54.9857 150 -55.0048
151 -54.5731 152 -54.2325 153 -55.0683 154 -55.3816 155 -56.4937
156 -57.3051 157 -58.3381 158 -56.7435 159 -56.4322 160 -55.2840
161 -53.7848 162 -54.6411 163 -53.9902 164 -55.3403 165 -54.9417
166 -53.6388 167 -53.5593 168 -53.4796 169 -53.3792 170 -53.6399
171 -53.8865 172 -53.8839 173 -53.8244 174 -53.9202 175 -53.8014
176 -53.8498 177 -55.2941 178 -54.9930 179 -53.7771 180 -53.5893
181 -53.3476 182 -53.5149 183 -53.3277 184 -52.9244 185 -52.8040
186 -55.8470 187 -56.8181 188 -55.5939 189 -54.4872 190 -55.4420
191 -55.0597 192 -57.8903 193 -58.1727 194 -56.8476 195 -56.9789
196 -55.2864 197 -53.9559 198 -53.8673 199 -54.1494 200 -53.7642
201 -54.9650 202 -54.4622 203 -53.1117 204 -52.8304 205 -53.0583
206 -53.1147 207 -53.1929 208 -53.3772 209 -53.2922 210 -53.2063
211 -53.1234 212 -53.4490 213 -53.5145 214 -55.5608 215 -56.6727
216 -54.4538 217 -56.5927 218 -55.7689 219 -56.4276 220 -58.8406
221 -52.2378 222 -52.7440 223 -37.1062 224 -38.2112 225 -37.3049
226 -36.7207 227 -36.8458 228 -37.4429 229 -37.1968 230 -37.5134
231 -37.3059 232 -37.9837 233 -37.0984 234 -37.1473 235 -37.5803
236 -37.0070 237 -36.5864 238 -36.8945 239 -36.8376 240 -37.4612
241 -37.0447 242 -37.3482 243 -37.1883 244 -36.5985 245 -36.5502
246 -36.6191 247 -36.8495 248 -37.1901 249 -37.0348 250 -36.5797
251 -36.5665 252 -37.0429 253 -37.4858 254 -36.9746 255 -36.7521
256 -37.1061 257 -37.5470 258 -37.0870 259 -36.9274 260 -37.2183
261 -38.9470 262 -39.4098 263 -38.5270 264 -37.7900 265 -36.5479
266 -37.0240 267 -36.7856 268 -37.4874 269 -37.4477 270 -37.7349
271 -36.9295 272 -40.8728 273 -37.5617 274 -37.3477 275 -38.6592
276 -37.5173 277 -38.4170 278 -38.5156 279 -38.0731 280 -39.4886
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286 -38.6749 287 -37.5599 288 -38.0842 289 -37.2950 290 -37.4459
291 -36.4745 292 -36.8061 293 -37.3980 294 -36.0714 295 -35.9748
296 -36.2002 297 -37.2720 298 -37.5330 299 -38.4119 300 -37.9835
301 -40.6710 302 -37.8906 303 -37.5047 304 -37.6689 305 -37.6352
306 -37.4942 307 -40.8839 308 -38.2988 309 -37.3234 310 -38.2448
311 -37.0000 312 -39.9574 313 -38.0287 314 -37.0274 315 -36.5082
316 -36.4740 317 -36.7399 318 -36.9505 319 -37.0055 320 -36.7795
321 -37.5419 322 -39.1616 323 -37.3776 324 -37.2593 325 -37.3828
326 -39.3313 327 -38.1441 328 -38.3980 329 -37.0323 330 -37.2800
331 -36.6942 332 -36.7414 333 -37.1551 334 -37.4792 335 -37.1036
336 -37.0433 337 -37.6579 338 -37.0281 339 -36.7841 340 -36.8856
341 -37.1412 342 -36.8075 343 -36.4618 344 -37.0503 345 -36.6236
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351 -38.4258 352 -37.0742 353 -37.2983 354 -36.4918 355 -38.0430
356 -36.7371 357 -36.7460 358 -36.5100 359 -37.1965 360 -37.1342
361 -40.7771 362 -37.9491 363 -38.8564 364 -39.9774 365 -36.3893
366 -36.0317 367 -36.4941 368 -36.2690 369 -36.3763 370 -36.2704
371 -36.9129 372 -41.4549 373 -70.9393 374 -69.9660 375 -72.7214
376 -70.0293 377 -70.3885 378 -70.5277 379 -70.0836 380 -71.6636
381 -71.9797 382 -72.9781 383 -72.8609 384 -70.7061 385 -74.5890
386 -75.6011 387 -73.9942 388 -73.8474 389 -75.9739 390 -76.2802
391 -74.1750 392 -76.0793 393 -74.1322 394 -74.3375 395 -75.6267
396 -77.3369 397 -74.6044 398 -74.4171 399 -74.9177 400 -74.3302
401 -76.2832 402 -76.4320 403 -77.6477 404 -73.9280 405 -79.2730
406 -74.5408 407 -76.4295 408 -78.3694 409 -77.0332 410 -78.1937
411 -75.1851 412 -77.8495 413 -76.3788 414 -76.9406 415 -78.6480
416 -75.3436 417 -78.1724 418 -74.4047 419 -75.4319 420 -76.8555
E-fermi : 0.9323 XC(G=0): -7.6566 alpha+bet : -6.9283
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -25.7677 2.00000
4 -24.8756 2.00000
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212 -10.0738 2.00000
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215 -9.9810 2.00000
216 -9.9694 2.00000
217 -9.9426 2.00000
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219 -9.8889 2.00000
220 -9.8381 2.00000
221 -9.8144 2.00000
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223 -9.7475 2.00000
224 -9.7280 2.00000
225 -9.7073 2.00000
226 -9.6707 2.00000
227 -9.6642 2.00000
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239 -9.2821 2.00000
240 -9.2711 2.00000
241 -9.2614 2.00000
242 -9.1791 2.00000
243 -9.0792 2.00000
244 -9.0526 2.00000
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250 -8.8235 2.00000
251 -8.7987 2.00000
252 -8.7632 2.00000
253 -8.7087 2.00000
254 -8.6816 2.00000
255 -8.6581 2.00000
256 -8.6548 2.00000
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260 -8.4938 2.00000
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262 -8.4084 2.00000
263 -8.3895 2.00000
264 -8.3761 2.00000
265 -8.3508 2.00000
266 -8.3445 2.00000
267 -8.3025 2.00000
268 -8.2483 2.00000
269 -8.2229 2.00000
270 -8.2133 2.00000
271 -8.1611 2.00000
272 -8.0858 2.00000
273 -8.0392 2.00000
274 -8.0228 2.00000
275 -7.9975 2.00000
276 -7.9637 2.00000
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279 -7.8663 2.00000
280 -7.8256 2.00000
281 -7.7785 2.00000
282 -7.7542 2.00000
283 -7.7393 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1818.02644 1818.02644 1818.02644
Ewald -6059.78424 11090.40443 11392.38489 -8883.67435 -52.37462-14958.37859
Hartree 13495.45618 26936.62950 27663.12499 -7294.75714 815.03991-10192.60588
E(xc) -5130.64114 -5115.07080 -5117.85816 -6.09512 -5.12270 -22.13778
Local -23649.61471-53871.55820-55000.52639 16069.44777 -886.05318 24669.96128
n-local -2132.68887 -2120.64743 -2115.52715 -13.60296 0.47944 -14.23582
augment 174.78403 169.34027 172.94293 2.06334 1.66935 8.51073
Kinetic 21693.14949 21152.23351 21263.45007 218.03666 189.54317 702.62978
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 208.6871710 59.3577155 76.0176142 91.4181991 63.1813702 193.7437102
in kB 76.8846173 21.8685951 28.0064421 33.6803322 23.2773076 71.3791410
external PRESSURE = 42.2532182 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4348.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.224E+02 -.273E+02 0.708E+01 -.117E-11 -.313E-11 0.688E-11 -.224E+02 0.274E+02 -.703E+01 -.220E-01 -.662E-01 -.509E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
9.19249 12.35550 1.41675 -4.406197 -0.256770 1.932961
9.30799 10.99442 1.74994 -1.186280 -1.411478 2.440321
10.10574 10.10686 0.99528 -0.694896 0.406398 0.098196
9.82630 12.90714 0.28417 0.339643 0.573651 0.909250
10.63989 12.02624 15.86441 1.326117 -0.640520 -5.223431
10.79177 10.67426 16.22230 -0.243460 -1.948647 -2.661037
8.29865 13.07177 2.46125 -0.650824 0.953544 -1.579700
8.46356 10.70143 3.02388 0.170500 -4.152449 1.845172
11.78644 9.99040 15.24807 0.392527 -3.740561 -0.377483
11.50186 12.32804 14.60611 -0.726786 2.773255 -2.358182
13.28117 10.86179 13.13306 -1.696176 0.368134 1.157295
13.89269 9.61320 12.93424 0.339210 -0.144573 -0.763573
14.87298 9.45578 11.92862 0.167722 0.737716 1.829161
13.63225 11.94375 12.31789 0.968894 -0.591316 1.700224
14.60414 11.78678 11.31154 2.320356 -0.691012 2.058399
15.23713 10.55397 11.12371 2.490269 0.109288 -0.268145
16.10343 9.18212 9.22640 1.237286 1.345531 0.992229
15.20623 8.20838 9.64858 0.519589 -1.216456 -0.635454
15.05995 7.03196 8.92162 0.417798 0.242515 -0.051155
0.50506 8.99639 8.03044 -0.079252 0.230362 0.842591
0.34515 7.81314 7.29444 -1.098320 0.526141 1.249794
15.80006 6.82441 7.75715 -0.097196 -0.692756 -0.300977
15.62967 5.50215 7.00226 0.077525 0.206270 -0.346330
0.44972 5.28701 5.99618 -1.817615 -0.757564 -0.021011
0.23993 5.40807 4.61174 0.774254 -0.219518 0.232200
1.28515 5.10045 3.72192 0.306929 -0.045428 -0.278155
1.70478 4.92273 6.48242 -0.466021 -1.943207 -0.392837
2.74072 4.63673 5.60338 -0.126387 -0.905143 -0.234839
2.52804 4.69700 4.22545 0.905339 -0.485111 -1.060059
4.58101 3.45447 4.06795 -0.641754 0.214211 -0.589862
4.06890 2.48641 4.94330 0.083354 -0.386304 -0.564962
4.93821 1.70610 5.70786 0.572502 0.757793 0.328377
5.96097 3.61552 3.93245 -0.541679 1.118415 0.787050
6.83171 2.82850 4.69208 -1.825830 -0.733752 0.896081
6.32010 1.87732 5.58476 -0.334187 0.525848 -0.022621
15.70795 4.36456 8.03226 1.567419 2.340380 -1.856403
14.25022 5.51549 6.29875 0.586197 0.116267 0.290209
13.09264 11.75429 0.23829 -0.152595 3.377311 2.674310
14.10509 12.15776 15.67730 0.313495 2.795533 -0.607910
15.07792 11.27659 15.21462 0.264646 0.677763 0.109049
12.96413 10.42928 0.66593 0.629950 0.526614 1.264684
13.91527 9.53772 0.16603 1.868657 -2.465662 0.744008
14.94947 9.95513 15.63604 1.350005 -2.104215 0.209967
12.22035 12.96480 0.60446 -0.940135 -3.773265 -0.165273
13.94898 13.65412 15.36152 4.503671 1.233781 -2.825137
15.83687 8.75779 15.27746 3.822628 -0.647203 -2.593726
14.03717 8.02155 0.41736 -3.034365 -2.987598 2.657891
15.76238 6.12122 15.83970 -0.773164 2.036557 0.168056
0.60331 5.87331 15.10639 0.193566 -0.126880 -0.055038
1.04388 4.55841 14.90757 -0.470923 -0.099250 0.424634
15.06931 5.06118 0.11160 -0.089477 -0.228946 0.072925
15.51141 3.74373 16.24388 0.366756 -0.121948 -0.170717
0.32911 3.48871 15.46677 0.832903 -1.802939 -0.625373
1.69858 1.97379 14.05377 -0.890105 0.050050 1.281387
1.17482 2.04287 12.75799 0.045520 -0.134382 0.342221
2.03322 1.98350 11.64946 0.071778 0.155043 1.312786
3.07675 1.81986 14.23998 -0.260105 0.043125 0.151440
3.93260 1.75999 13.13119 -0.936666 -0.277544 -0.028416
3.40954 1.85201 11.83525 0.648318 0.071418 -0.777929
4.35968 1.81273 10.61519 -1.411968 -0.860035 0.456020
4.36273 0.41325 9.98152 0.363619 0.793348 0.266056
5.36437 0.06428 9.06180 -0.629200 -0.668060 0.008119
5.34698 15.12353 8.44161 -0.532968 0.459371 0.295136
3.36030 15.82664 10.30073 0.133207 -0.892597 -0.425198
3.33397 14.56937 9.68445 0.143358 -0.775260 -0.474226
4.32940 14.21359 8.74689 0.022814 -0.283782 -0.090940
5.25955 12.68001 6.93414 3.221336 0.252184 5.248862
5.59835 13.76411 6.10005 3.791324 2.064452 3.533900
6.43809 13.55441 4.97559 0.510013 1.093310 -0.775282
5.80005 11.40763 6.67263 -0.083795 0.053500 1.963873
6.62708 11.19755 5.55291 3.732126 0.775788 -1.879245
6.94576 12.26401 4.70017 3.778552 -3.783115 -0.360006
3.88905 2.82717 9.55999 0.529983 -1.683565 0.784007
5.77317 2.17786 11.08138 -7.492370 -3.672240 -3.499072
7.96589 4.50410 6.82444 -0.494918 2.024608 -1.984127
8.80222 3.37948 6.74373 1.850031 -0.650514 -2.435518
9.01441 2.51933 7.83466 -0.101471 0.305606 0.109050
7.29152 4.84119 8.00591 0.265567 -0.128453 -0.331189
7.48778 3.96977 9.09536 -1.684323 0.842933 2.964323
8.32461 2.84228 9.01311 0.347349 -2.013989 2.343126
7.93991 5.22621 5.44991 -2.135229 3.725271 -1.039599
9.38814 3.27430 5.32602 3.434044 -2.179619 -0.490571
8.32106 2.09331 10.37803 3.788371 -2.582551 1.758503
6.87210 4.05330 10.50511 -0.021630 4.433180 0.223793
7.02811 2.54405 12.75663 3.118784 1.404010 -0.030228
7.47196 1.36445 13.35716 -0.478825 0.795975 0.764195
7.06837 1.04483 14.67069 -0.991290 2.140009 -3.098971
6.21306 3.42111 13.47137 0.681310 -2.647261 -1.501103
5.84019 3.12501 14.79726 -0.466714 -3.171150 1.435095
6.28100 1.94804 15.40562 -0.837200 -0.842419 1.680735
7.06334 1.14963 1.34428 -2.803717 2.614565 1.086302
8.18589 0.61629 0.70384 0.319446 -1.176544 2.652177
9.20217 0.00732 1.44791 -0.160057 0.468091 0.911144
7.01290 1.17220 2.74952 0.042402 -1.070234 0.376388
8.04645 0.57457 3.49368 -0.983077 0.942666 -0.952153
9.11892 16.27683 2.82765 1.209181 -0.574148 0.531986
10.20717 15.53750 3.62116 -0.284385 0.188552 0.772521
9.63356 15.16021 4.99306 0.494241 0.108108 -0.620606
9.96078 15.91585 6.12363 -0.426841 -0.491799 0.792275
9.34542 15.63688 7.35029 -0.282647 0.322786 0.002050
8.74638 14.08651 5.10050 1.456031 0.854711 0.887274
8.12024 13.81544 6.31908 0.772397 1.741845 0.130519
8.40688 14.59737 7.44197 -1.621211 1.135569 0.402013
7.38976 12.84001 8.84749 -0.023927 1.617465 0.188934
7.88049 11.94541 7.88719 0.500126 -1.777129 1.486077
7.56472 10.58143 7.97073 0.999008 -0.113395 1.486870
6.58853 12.36587 9.89670 0.158865 0.519224 -0.049268
6.26811 11.00162 9.97493 0.388742 0.037917 -0.359645
6.76261 10.10980 9.01669 0.452231 -0.066097 0.643449
10.60439 14.26400 2.85144 0.350993 4.042957 2.816600
11.44536 0.11197 3.79394 -0.057677 -0.648860 -0.291269
0.74724 13.90940 0.68269 0.093701 1.862702 -1.721554
15.83133 13.64129 1.28330 -2.142949 1.313343 -0.854328
15.66255 12.62098 2.21954 0.333708 -0.694176 -0.577650
1.89394 13.17538 0.99269 0.132966 0.013568 0.345628
1.73053 12.17643 1.97052 1.774598 -2.064881 -0.642254
0.48316 11.89317 2.54054 0.168094 -2.506984 2.195072
0.59752 15.08655 16.02240 2.997808 2.819020 -2.923759
14.77784 14.61934 0.74975 2.186315 -0.581177 -2.516117
0.61903 10.72520 3.53630 -4.476499 -1.033137 2.700240
2.79297 11.24037 2.58125 -5.873012 1.107613 -6.300052
2.70208 9.22786 4.45750 -8.557936 1.962149 0.236571
1.87365 8.26592 5.05399 -3.111125 -0.885730 -1.211258
2.43619 7.22214 5.81892 -1.109531 0.687410 4.183153
4.11948 9.16769 4.68377 7.117783 -6.182793 0.392297
4.66483 8.11154 5.43012 4.161630 0.775352 3.896393
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1.68379 15.69608 15.18824 -6.271526 -3.589569 4.600698
4.25067 11.26484 2.29767 -4.562985 6.398973 -4.260334
15.84334 10.13803 4.36726 6.030319 2.500831 -4.480831
4.43064 5.98274 6.74456 -0.456176 2.971395 1.647044
9.46651 5.23683 15.04642 8.611353 7.563636 2.995397
5.13710 11.27113 1.09040 1.280537 -4.801825 -6.341742
3.37819 7.53311 4.45464 0.314329 -10.437236 -12.979815
6.69285 3.33970 1.68867 2.240811 7.774207 -4.700320
8.61561 6.98113 14.66902 0.258115 8.411208 7.204012
11.02300 0.44040 13.94685 0.645716 3.291666 0.004029
0.08469 14.53309 6.47421 -8.004214 8.005618 -4.655014
4.56870 10.83299 5.62606 1.203265 6.547380 0.813571
3.74881 16.06221 5.37268 1.422430 -8.689970 -1.640673
6.85584 0.01309 0.20487 -4.047543 -16.075246 3.081143
7.42366 11.08806 0.09244 -2.552406 7.032129 1.112326
9.11851 14.72957 10.61020 1.513652 -2.491520 2.744343
1.61283 13.68078 6.80688 6.603679 -6.080114 -0.355855
-----------------------------------------------------------------------------------
total drift: 0.016134 -0.011877 -0.001402
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2643.6158584530 eV
energy without entropy= -2643.4862072058 energy(sigma->0) = -2643.57264137
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1830
total energy-change (2. order) : 0.5303460E+03 (-0.3891961E+04)
number of electron 1314.0000044 magnetization
augmentation part 53.1004448 magnetization
free energy = -0.211326987930E+04 energy without entropy= -0.211322348739E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3746261E+03 (-0.4053011E+03)
number of electron 1314.0000043 magnetization
augmentation part 54.0287618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
0.8943
free energy = -0.248789600477E+04 energy without entropy= -0.248798982856E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.3220498E+02 (-0.5392174E+02)
number of electron 1314.0000039 magnetization
augmentation part 54.2845213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
0.7630 0.7630
free energy = -0.252010098710E+04 energy without entropy= -0.252006988461E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) : 0.5039556E+01 (-0.1037384E+02)
number of electron 1314.0000040 magnetization
augmentation part 53.4124839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8772
1.1016 1.1016 0.4285
free energy = -0.251506143067E+04 energy without entropy= -0.251504512156E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.4238839E+01 (-0.5798752E+01)
number of electron 1314.0000044 magnetization
augmentation part 52.9544730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9052
1.3024 1.3024 0.5923 0.4240
free energy = -0.251082259152E+04 energy without entropy= -0.251088984311E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) :-0.1319203E+01 (-0.2977359E+01)
number of electron 1314.0000043 magnetization
augmentation part 52.5774586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9358
1.5309 1.5309 0.6402 0.6402 0.3365
free energy = -0.251214179487E+04 energy without entropy= -0.251211328733E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1754
total energy-change (2. order) : 0.2040286E+01 (-0.7354939E+00)
number of electron 1314.0000044 magnetization
augmentation part 52.3534661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8412
1.5600 1.5600 0.6253 0.6253 0.3970 0.2799
free energy = -0.251010150875E+04 energy without entropy= -0.251013068166E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) : 0.8462634E+00 (-0.3306048E+00)
number of electron 1314.0000045 magnetization
augmentation part 52.2944128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9049
1.6529 1.6529 0.9647 0.9647 0.4317 0.4317 0.2358
free energy = -0.250925524540E+04 energy without entropy= -0.250914988480E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1754
total energy-change (2. order) : 0.2777890E+00 (-0.1572817E+00)
number of electron 1314.0000044 magnetization
augmentation part 52.4013877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
1.6385 1.6385 1.1188 1.0048 0.5371 0.4045 0.4045 0.2347
free energy = -0.250897745637E+04 energy without entropy= -0.250893391124E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1751
total energy-change (2. order) : 0.1878954E+00 (-0.5356024E-01)
number of electron 1314.0000044 magnetization
augmentation part 52.2460252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8462
1.8357 1.3928 1.3928 1.0811 0.4459 0.4459 0.4416 0.3555 0.2245
free energy = -0.250878956097E+04 energy without entropy= -0.250872853578E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) : 0.1106524E+00 (-0.2447411E-01)
number of electron 1314.0000045 magnetization
augmentation part 52.2188009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8119
1.8960 1.4793 1.4793 0.9830 0.5118 0.5118 0.4170 0.4170 0.2296 0.1945
free energy = -0.250867890854E+04 energy without entropy= -0.250862382038E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1769
total energy-change (2. order) : 0.3440916E-01 (-0.1303793E-01)
number of electron 1314.0000044 magnetization
augmentation part 52.3598980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8005
2.0320 1.4974 1.4974 0.9746 0.7138 0.4957 0.4957 0.4355 0.2414 0.2414
0.1805
free energy = -0.250864449938E+04 energy without entropy= -0.250861300777E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8969615E-01 (-0.6759060E-02)
number of electron 1314.0000044 magnetization
augmentation part 52.2856002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8015
2.1779 1.5585 1.5585 1.0509 0.6068 0.6068 0.5502 0.4103 0.4103 0.2862
0.2010 0.2010
free energy = -0.250855480323E+04 energy without entropy= -0.250848672919E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 1762
total energy-change (2. order) : 0.1401560E-01 (-0.3125025E-02)
number of electron 1314.0000044 magnetization
augmentation part 52.2862867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8178
2.3597 1.6212 1.6212 0.9601 0.9601 0.6946 0.4785 0.4785 0.4766 0.2909
0.2909 0.2130 0.1859
free energy = -0.250854078763E+04 energy without entropy= -0.250847457230E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 1786
total energy-change (2. order) : 0.1555535E-01 (-0.2204057E-02)
number of electron 1314.0000044 magnetization
augmentation part 52.2882472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8522
2.5404 1.5583 1.5583 1.2013 1.2013 0.7389 0.7389 0.4926 0.4926 0.4388
0.2860 0.2860 0.2107 0.1872
free energy = -0.250852523228E+04 energy without entropy= -0.250844557632E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 1783
total energy-change (2. order) :-0.1154240E-02 (-0.9770499E-03)
number of electron 1314.0000044 magnetization
augmentation part 52.2816029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8706
2.5170 1.6491 1.6491 1.4730 1.1657 0.9223 0.7021 0.5634 0.5059 0.5059
0.4316 0.2880 0.2880 0.2114 0.1868
free energy = -0.250852638652E+04 energy without entropy= -0.250844490091E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 1781
total energy-change (2. order) : 0.1503308E-02 (-0.3670630E-03)
number of electron 1314.0000044 magnetization
augmentation part 52.2843077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
2.6666 1.8145 1.6240 1.6240 0.9749 0.9577 0.9577 0.6770 0.4864 0.4864
0.4710 0.3982 0.2875 0.2875 0.2114 0.1867
free energy = -0.250852488321E+04 energy without entropy= -0.250843730836E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) : 0.6664672E-04 (-0.1369409E-03)
number of electron 1314.0000044 magnetization
augmentation part 52.2810979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
2.7785 2.1242 1.6203 1.6203 1.0181 1.0181 1.0254 0.6711 0.6711 0.4839
0.4839 0.4717 0.3876 0.2875 0.2875 0.2114 0.1867
free energy = -0.250852481656E+04 energy without entropy= -0.250844195843E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) :-0.2783037E-03 (-0.8138048E-04)
number of electron 1314.0000044 magnetization
augmentation part 52.2799070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9131
2.8285 2.3046 1.6341 1.6341 1.1016 1.1016 0.9379 0.8101 0.7469 0.4857
0.4857 0.5211 0.4851 0.3853 0.2875 0.2875 0.2114 0.1867
free energy = -0.250852509487E+04 energy without entropy= -0.250844041538E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 1722
total energy-change (2. order) :-0.1400248E-03 (-0.3630851E-04)
number of electron 1314.0000044 magnetization
augmentation part 52.2795062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
2.9381 2.3619 1.7181 1.7181 1.3110 1.3110 0.9407 0.9407 0.7230 0.7230
0.4860 0.4860 0.4656 0.4656 0.3869 0.2875 0.2875 0.2114 0.1867
free energy = -0.250852523489E+04 energy without entropy= -0.250844032809E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 1737
total energy-change (2. order) :-0.1073497E-03 (-0.3003382E-04)
number of electron 1314.0000044 magnetization
augmentation part 52.2819124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9817
3.4920 2.4358 2.0381 1.6409 1.6409 1.1804 0.9637 0.9637 0.7880 0.6287
0.6287 0.4853 0.4853 0.4524 0.4524 0.3850 0.2875 0.2875 0.2114 0.1867
free energy = -0.250852534224E+04 energy without entropy= -0.250844197633E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.5604234E-06 (-0.1496206E-04)
number of electron 1314.0000044 magnetization
augmentation part 52.2805806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0085
4.1164 2.6131 1.9113 1.6144 1.6144 1.3476 0.9961 0.9961 0.8547 0.7045
0.7045 0.4854 0.4854 0.1867 0.2114 0.2875 0.2875 0.5040 0.4625 0.3833
0.4110
free energy = -0.250852534280E+04 energy without entropy= -0.250844111089E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 1435
total energy-change (2. order) :-0.3159104E-05 (-0.6125179E-05)
number of electron 1314.0000044 magnetization
augmentation part 52.2805806 magnetization
free energy = -0.250852534596E+04 energy without entropy= -0.250844113833E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7089 0.7215
(the norm of the test charge is 1.0000)
1 -54.0763 2 -53.7415 3 -53.7734 4 -54.9781 5 -53.5962
6 -53.7949 7 -56.3938 8 -58.4232 9 -56.8279 10 -56.9337
11 -54.3965 12 -53.5980 13 -53.6669 14 -53.5946 15 -53.6779
16 -55.2606 17 -55.3487 18 -53.4889 19 -53.5398 20 -53.6919
21 -53.2359 22 -53.6193 23 -53.9694 24 -53.6463 25 -53.5809
26 -53.5183 27 -53.5935 28 -53.4555 29 -55.2330 30 -55.5072
31 -53.9528 32 -53.9337 33 -53.9532 34 -53.8298 35 -53.7605
36 -53.2086 37 -53.3966 38 -54.0280 39 -54.3213 40 -53.9475
41 -53.7970 42 -54.1107 43 -53.9193 44 -56.6399 45 -58.0801
46 -58.6145 47 -59.3292 48 -54.2391 49 -53.3606 50 -53.3984
51 -53.4717 52 -53.5963 53 -55.1028 54 -55.4949 55 -53.9877
56 -54.0163 57 -53.9491 58 -53.8233 59 -54.0998 60 -54.2973
61 -54.2404 62 -54.0179 63 -53.8939 64 -53.9656 65 -54.2150
66 -55.6449 67 -55.5410 68 -55.1771 69 -55.2037 70 -55.7464
71 -54.2886 72 -55.4062 73 -53.5119 74 -53.4082 75 -54.5429
76 -54.5640 77 -54.4862 78 -54.5012 79 -54.5600 80 -54.4197
81 -58.6725 82 -59.1876 83 -58.4511 84 -58.3033 85 -54.4339
86 -53.4971 87 -53.6055 88 -53.7334 89 -54.1656 90 -55.2639
91 -55.3140 92 -53.9080 93 -53.6602 94 -53.7161 95 -53.5150
96 -53.9631 97 -53.8215 98 -53.9453 99 -53.9375 100 -54.1659
101 -53.5788 102 -53.9698 103 -55.6561 104 -55.7804 105 -54.0126
106 -53.9787 107 -53.9470 108 -54.0201 109 -53.7741 110 -52.5002
111 -52.9487 112 -53.8846 113 -54.0706 114 -54.0622 115 -54.1697
116 -54.3963 117 -54.1926 118 -59.6229 119 -56.0393 120 -59.0903
121 -56.1098 122 -55.1591 123 -54.0093 124 -53.7951 125 -53.7707
126 -53.0186 127 -56.3229 128 -55.9536 129 -54.3061 130 -54.2134
131 -54.3463 132 -54.1932 133 -54.2726 134 -54.1778 135 -53.9876
136 -53.8850 137 -54.3668 138 -53.4234 139 -53.7585 140 -54.9143
141 -55.2479 142 -53.4265 143 -53.4919 144 -53.9138 145 -53.6414
146 -54.8746 147 -53.3457 148 -53.4008 149 -53.4756 150 -53.5344
151 -53.6311 152 -53.6198 153 -53.9946 154 -54.0758 155 -54.9442
156 -55.2746 157 -55.7350 158 -60.8610 159 -54.4818 160 -54.0875
161 -53.4379 162 -54.0193 163 -53.4648 164 -55.1805 165 -55.3492
166 -53.7182 167 -53.6924 168 -53.7488 169 -53.6095 170 -53.8110
171 -54.1252 172 -53.8974 173 -53.9473 174 -54.0793 175 -53.8462
176 -53.6877 177 -55.8237 178 -55.3983 179 -53.4410 180 -53.3551
181 -53.2175 182 -53.4628 183 -53.1076 184 -53.1518 185 -53.0987
186 -54.7053 187 -55.6345 188 -54.9202 189 -54.0875 190 -53.9471
191 -54.0175 192 -61.3899 193 -57.1620 194 -57.1397 195 -61.4536
196 -54.4687 197 -53.4941 198 -53.4422 199 -53.5218 200 -53.4984
201 -55.1032 202 -55.1099 203 -53.3902 204 -53.0640 205 -53.2235
206 -53.3400 207 -53.4702 208 -53.9030 209 -54.0640 210 -53.8990
211 -54.0463 212 -54.0173 213 -54.2083 214 -55.5426 215 -56.1178
216 -53.5134 217 -54.7482 218 -54.2888 219 -54.3660 220 -55.7537
221 -52.5520 222 -53.2763 223 -36.6040 224 -37.7654 225 -37.0069
226 -36.5628 227 -36.7391 228 -36.9956 229 -36.8606 230 -37.1166
231 -37.2127 232 -37.4188 233 -36.7111 234 -36.5370 235 -37.2415
236 -37.3884 237 -37.1971 238 -37.3044 239 -38.0080 240 -37.2880
241 -36.1819 242 -36.6622 243 -37.2896 244 -36.4900 245 -36.6424
246 -36.6152 247 -37.2034 248 -37.2086 249 -36.7077 250 -36.7961
251 -36.7748 252 -36.7089 253 -37.2657 254 -37.3088 255 -37.1709
256 -36.8580 257 -37.7509 258 -36.9068 259 -36.9903 260 -37.5440
261 -38.7302 262 -39.1627 263 -38.8165 264 -38.0083 265 -36.8330
266 -37.3891 267 -36.8116 268 -36.4062 269 -35.7807 270 -35.7075
271 -37.0356 272 -39.4923 273 -37.5604 274 -37.4623 275 -36.6252
276 -36.9797 277 -37.0546 278 -37.6449 279 -37.3725 280 -37.1357
281 -37.1964 282 -36.7636 283 -37.4678 284 -37.0666 285 -37.3192
286 -38.1364 287 -37.1973 288 -37.4029 289 -37.1622 290 -37.0538
291 -36.0314 292 -36.1056 293 -35.8859 294 -36.3689 295 -36.3410
296 -36.4302 297 -36.9706 298 -37.0425 299 -38.7942 300 -39.0890
301 -36.9387 302 -39.6922 303 -37.2646 304 -37.6199 305 -37.8019
306 -37.1677 307 -36.9984 308 -37.1473 309 -37.0275 310 -36.6460
311 -36.8142 312 -36.0403 313 -37.5517 314 -36.9186 315 -36.4439
316 -36.4303 317 -36.6641 318 -36.6758 319 -36.7522 320 -36.5909
321 -37.5589 322 -38.2719 323 -36.4250 324 -36.8501 325 -37.2658
326 -36.2961 327 -37.8468 328 -37.3910 329 -37.0122 330 -37.1707
331 -37.3378 332 -36.7762 333 -37.4846 334 -37.3208 335 -36.9942
336 -37.2403 337 -36.5559 338 -37.2219 339 -37.1524 340 -36.5712
341 -36.9276 342 -36.5785 343 -37.5917 344 -36.8554 345 -37.5738
346 -36.6469 347 -37.2290 348 -37.7001 349 -36.3977 350 -36.5471
351 -37.3037 352 -37.2120 353 -36.8707 354 -37.0128 355 -37.8334
356 -36.8721 357 -38.2793 358 -37.1257 359 -36.9308 360 -37.4789
361 -37.4556 362 -38.0866 363 -38.4253 364 -37.5702 365 -36.2444
366 -36.4340 367 -36.4734 368 -36.7665 369 -36.5403 370 -36.5107
371 -36.7291 372 -38.1186 373 -68.6223 374 -67.9015 375 -69.9438
376 -67.8367 377 -68.5124 378 -67.6859 379 -69.1328 380 -69.6964
381 -68.9010 382 -68.4529 383 -69.3819 384 -68.0096 385 -79.1642
386 -75.7384 387 -77.2879 388 -76.9828 389 -77.2164 390 -76.9956
391 -78.8623 392 -76.9908 393 -80.2765 394 -79.4401 395 -77.0989
396 -77.6109 397 -80.0399 398 -79.3551 399 -79.2253 400 -79.0781
401 -77.2084 402 -77.3654 403 -76.7805 404 -80.3270 405 -76.0407
406 -79.6441 407 -78.5330 408 -73.7836 409 -74.6602 410 -73.1965
411 -81.1994 412 -73.4950 413 -77.2349 414 -77.8938 415 -77.5842
416 -82.1467 417 -81.3496 418 -77.3166 419 -77.1493 420 -77.8712
E-fermi : 1.4778 XC(G=0): -7.6184 alpha+bet : -6.9283
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.6271 2.00000
2 -28.8994 2.00000
3 -28.3723 2.00000
4 -28.2162 2.00000
5 -28.1195 2.00000
6 -28.0888 2.00000
7 -27.8960 2.00000
8 -27.5012 2.00000
9 -27.4795 2.00000
10 -27.3591 2.00000
11 -27.3357 2.00000
12 -27.2797 2.00000
13 -27.0031 2.00000
14 -25.5865 2.00000
15 -25.4876 2.00000
16 -25.4670 2.00000
17 -25.3125 2.00000
18 -25.2405 2.00000
19 -25.0698 2.00000
20 -24.4619 2.00000
21 -24.4247 2.00000
22 -23.3443 2.00000
23 -23.1039 2.00000
24 -22.9848 2.00000
25 -22.8725 2.00000
26 -22.8315 2.00000
27 -22.8073 2.00000
28 -22.7750 2.00000
29 -22.6298 2.00000
30 -22.3802 2.00000
31 -22.0275 2.00000
32 -21.3027 2.00000
33 -20.4381 2.00000
34 -19.8798 2.00000
35 -19.2472 2.00000
36 -18.9103 2.00000
37 -18.7112 2.00000
38 -18.3777 2.00000
39 -18.1490 2.00000
40 -18.1157 2.00000
41 -17.7220 2.00000
42 -17.6954 2.00000
43 -17.6467 2.00000
44 -17.4555 2.00000
45 -17.3735 2.00000
46 -17.2701 2.00000
47 -17.2499 2.00000
48 -17.2468 2.00000
49 -17.2315 2.00000
50 -17.1790 2.00000
51 -17.1608 2.00000
52 -17.0829 2.00000
53 -16.9979 2.00000
54 -16.9044 2.00000
55 -16.8252 2.00000
56 -16.8214 2.00000
57 -16.7883 2.00000
58 -16.7709 2.00000
59 -16.7316 2.00000
60 -16.7214 2.00000
61 -16.6777 2.00000
62 -16.5659 2.00000
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870 8.4866 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
9.965 13.246 0.002 0.001 -0.002 -0.008 -0.006 0.007
13.246 17.606 0.003 0.002 -0.002 -0.010 -0.008 0.009
0.002 0.003 -4.127 -0.001 0.004 8.077 0.002 -0.006
0.001 0.002 -0.001 -4.128 0.006 0.002 8.079 -0.010
-0.002 -0.002 0.004 0.006 -4.125 -0.006 -0.010 8.075
-0.008 -0.010 8.077 0.002 -0.006 -17.929 -0.001 0.010
-0.006 -0.008 0.002 8.079 -0.010 -0.001 -17.936 0.017
0.007 0.009 -0.006 -0.010 8.075 0.010 0.017 -17.928
total augmentation occupancy for first ion, spin component: 1
7.847 -3.488 0.120 0.389 -0.156 0.022 0.062 -0.027
-3.488 1.640 -0.085 -0.216 0.066 -0.013 -0.034 0.015
0.120 -0.085 1.716 0.060 -0.111 0.155 0.002 -0.023
0.389 -0.216 0.060 1.541 -0.152 0.003 0.131 -0.038
-0.156 0.066 -0.111 -0.152 1.458 -0.023 -0.038 0.110
0.022 -0.013 0.155 0.003 -0.023 0.015 0.000 -0.003
0.062 -0.034 0.002 0.131 -0.038 0.000 0.013 -0.005
-0.027 0.015 -0.023 -0.038 0.110 -0.003 -0.005 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1818.02644 1818.02644 1818.02644
Ewald -5569.22645 10085.46868 11283.80206 -9287.51109 -115.26719-15466.66631
Hartree 14099.32745 25414.27335 27614.67294 -7297.43316 1016.69461 -9890.26147
E(xc) -5204.32906 -5187.41232 -5190.60237 -6.94526 -5.65858 -25.33695
Local -24504.55008-50644.53434-54643.99597 16345.13705 -1179.08208 24594.00233
n-local -2252.01928 -2309.28429 -2238.48859 10.28765 18.29964 21.22230
augment 183.79630 157.15821 185.39140 5.85739 8.80945 20.29031
Kinetic 22020.70893 21652.37722 21644.84208 126.37768 130.26730 605.89775
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 591.7342624 986.0729556 473.6479941 -104.2297297 -125.9368497 -140.8520292
in kB 218.0069914 363.2894223 174.5015977 -38.4003618 -46.3977083 -51.8927652
external PRESSURE = 251.9326705 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4348.77
direct lattice vectors reciprocal lattice vectors
16.322585760 0.000000000 0.000000000 0.061264803 0.000000000 0.000000000
0.000000000 16.322585760 0.000000000 0.000000000 0.061264803 0.000000000
0.000000000 0.000000000 16.322585760 0.000000000 0.000000000 0.061264803
length of vectors
16.322585760 16.322585760 16.322585760 0.061264803 0.061264803 0.061264803
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.498E+01 -.422E+02 0.688E+02 -.105E-11 0.131E-11 0.546E-11 -.507E+01 0.422E+02 -.688E+02 0.926E-01 0.763E-02 0.549E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.97992 12.34311 1.51000 5.385394 -1.627006 -3.568804
9.25076 10.92632 1.86767 0.844909 1.165174 -2.330766
10.07222 10.12647 1.00002 -0.175121 0.502819 -0.728321
9.84268 12.93481 0.32804 -0.664992 -4.372243 0.201040
10.70387 11.99534 15.61242 -4.662722 -1.522268 3.896604
10.78003 10.58025 16.09393 -1.628753 2.057648 0.180000
8.26725 13.11777 2.38504 0.817402 -8.438144 1.442915
8.47178 10.50110 3.11290 15.406119 71.576661 -40.497263
11.80538 9.80995 15.22986 -13.721606 39.564184 0.645768
11.46680 12.46183 14.49234 -6.462391 -41.694387 20.372635
13.19935 10.87955 13.18889 -0.617011 -1.071671 0.955227
13.90905 9.60622 12.89740 -3.522285 1.011871 3.495719
14.88107 9.49137 12.01687 3.650376 -0.282269 -2.694657
13.67899 11.91522 12.39991 0.444403 0.711737 0.364145
14.71608 11.75345 11.41084 0.799688 1.177114 0.012297
15.35726 10.55924 11.11077 -2.129352 -1.240185 3.668130
16.16312 9.24703 9.27426 -2.177149 -4.050114 0.215524
15.23130 8.14970 9.61792 1.427084 3.517393 1.752412
15.08010 7.04366 8.91916 -0.791285 -3.305916 -1.106870
0.50123 9.00750 8.07109 0.333770 1.322205 1.103367
0.29216 7.83852 7.35474 -0.983973 -0.742300 0.251935
15.79537 6.79099 7.74263 0.180973 1.597802 0.514586
15.63341 5.51210 6.98556 -0.399984 1.659079 -1.604302
0.36204 5.25046 5.99517 3.259430 -1.055024 -0.795591
0.27728 5.39748 4.62294 -1.455427 0.156092 -0.810079
1.29995 5.09825 3.70850 1.202033 -0.568044 0.062665
1.68230 4.82899 6.46347 -1.470927 -0.692923 -0.704064
2.73463 4.59307 5.59205 -2.119006 0.024097 -0.611198
2.57172 4.67360 4.17431 -2.604557 0.322924 3.085448
4.55005 3.46481 4.03949 -0.005928 -0.538536 1.365388
4.07293 2.46777 4.91604 0.562718 -0.694563 0.079934
4.96583 1.74266 5.72370 -2.643082 -0.465201 -0.036094
5.93484 3.66948 3.97042 -1.266830 -1.204714 1.164969
6.74363 2.79311 4.73531 2.002682 3.511825 -2.814095
6.30398 1.90269 5.58367 0.254730 -2.677374 3.302944
15.78357 4.47747 7.94270 -1.958243 -3.898469 2.118886
14.27850 5.52110 6.31275 -1.377818 -0.361762 -0.552999
13.08528 11.91722 0.36731 8.355156 -6.976744 -3.708232
14.12022 12.29262 15.64798 1.133190 -2.915523 1.508999
15.09069 11.30929 15.21988 -1.704172 -1.143947 1.926284
12.99452 10.45469 0.72694 3.648198 0.744236 -0.998846
14.00542 9.41877 0.20192 -1.661796 3.732009 1.514699
15.01459 9.85362 15.64617 -0.229710 2.845853 -0.061465
12.17499 12.78277 0.59648 22.947850 2.690182 -22.578026
14.16625 13.71364 15.22522 -23.295292 -34.735423 39.568574
16.02128 8.72657 15.15233 -76.201582 -2.147400 55.323857
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6.53914 9.06352 9.08842 0.027863 -0.291542 0.199418
15.07151 16.23222 15.54561 1.066226 -2.191636 2.323124
6.66458 9.00150 15.95868 0.252756 -0.280829 -0.093736
4.98788 5.55036 2.89988 -0.417204 -0.030349 0.535962
10.50162 2.85362 12.76117 -0.412333 0.186726 -0.308733
9.27268 4.65716 13.49248 -0.835127 -2.727396 1.924707
8.45569 2.48023 0.89478 0.677507 -0.204378 -0.085440
9.85817 0.63508 16.24911 1.676212 1.091073 -1.201582
13.36280 3.89457 11.90115 -0.122106 -0.279267 0.160864
11.99128 2.97455 13.69983 0.924146 -0.028483 0.082343
12.34067 15.36349 12.03614 -0.236261 -0.757724 0.041004
13.76174 16.27292 10.23527 -0.327907 0.073665 0.614651
1.49144 15.97998 8.29092 0.427361 -0.018504 -0.202806
0.66307 1.55897 9.62970 -0.378935 -0.703586 -0.607848
13.02710 0.98937 8.08873 0.526030 -0.271046 -0.170515
13.86562 15.50910 6.61538 -0.069262 0.004216 0.002570
14.68077 15.37153 2.28470 -0.450820 -0.247870 2.857984
0.00846 15.72075 4.03670 0.275770 0.385175 0.074832
14.31206 12.81674 6.44073 -0.595353 0.551167 0.331656
12.63266 12.44093 4.70385 0.878623 0.575869 -0.101437
13.99846 3.78577 8.09414 -0.938072 -0.351027 -0.297355
13.16308 4.29886 9.54520 -0.259360 -0.767024 -0.413075
12.67997 2.86481 8.58062 -2.838224 -1.771732 -0.538144
16.24237 3.74295 9.65504 0.061427 -0.553023 1.063102
16.23732 2.71973 11.00207 0.879787 -1.444931 1.593454
15.25445 4.18590 11.01858 0.152156 -0.465680 0.011791
6.05674 11.06325 2.92008 -0.569540 1.534885 -0.227744
5.31624 16.04724 2.76543 -0.424546 1.887985 -0.142981
8.48031 12.27884 11.73453 0.023473 0.486704 0.702338
7.78305 11.85581 14.10878 0.042286 0.020156 -0.566685
8.70628 15.90990 15.03812 0.575496 -0.710709 -0.307061
9.41022 -0.00189 12.72396 0.453239 -0.321344 0.060892
13.02081 12.36601 10.77466 -0.698435 0.154822 -0.357977
11.40461 13.90406 11.78581 0.132312 -0.302054 0.119669
9.21340 13.49602 8.22492 0.839544 -0.377847 -0.201371
10.76846 12.02527 7.24425 -0.412469 0.400499 0.303095
0.42913 11.51762 5.75921 -0.154624 -0.446186 -0.698488
14.76928 10.34081 6.49268 0.170914 0.038528 0.009510
14.17893 13.31014 9.54383 0.702374 -0.000679 -1.621091
0.00966 14.34403 8.93455 -0.275316 -0.721542 0.588789
3.15807 9.51798 6.06031 0.769306 1.408390 1.609925
2.08714 11.09399 7.24957 -0.501723 0.282920 2.670036
2.60642 14.18058 4.30986 -1.940049 1.243107 -0.919579
3.76169 12.71046 2.82867 -1.137644 0.666943 1.788451
13.85855 9.21439 9.05657 -0.909273 0.577875 -0.172109
12.25652 9.48871 9.74090 -0.924250 -0.222830 -0.097559
13.62026 10.36610 10.33204 -0.485213 0.029958 -0.062755
13.06786 9.65793 6.76843 -0.005434 -0.217056 0.008322
12.23335 11.19412 6.40232 0.140712 -0.577036 0.166492
11.42702 9.94648 7.41749 0.481610 0.140637 -0.074457
12.83696 13.69453 2.61565 0.416240 0.142010 0.443662
3.42274 13.42026 6.88047 2.404562 0.596449 -2.909363
7.96764 11.95227 3.48736 -0.902129 0.519322 2.855854
12.15477 11.05055 14.26487 3.097800 -1.364793 -4.272876
12.71286 14.10807 16.19135 0.375740 2.319176 0.443342
15.23675 7.60735 15.95595 2.001588 -5.613540 -0.430472
8.88381 4.50433 4.55693 1.199108 0.649331 -3.360363
7.88294 3.05539 11.34667 -2.274922 -0.330655 4.547216
15.57689 15.48327 16.23723 -0.811462 6.992972 -4.143036
1.78530 10.21934 3.44046 4.300248 -1.955051 0.479618
4.20291 9.46586 2.79681 -5.466562 5.307785 -0.324322
7.97765 4.59609 0.29611 7.110502 4.426202 -9.270631
3.99796 13.51018 5.66168 -0.535675 -1.487966 6.578608
7.30431 13.79122 16.10392 3.549184 -6.381481 -5.258927
8.31875 9.72999 3.53276 -14.483054 -71.373250 39.446009
8.06434 14.24108 2.53981 -1.230940 6.654559 1.296615
11.58641 13.32686 14.06281 6.178432 39.632533 -21.104930
12.07410 8.86274 15.21803 10.524468 -38.383028 -2.293446
16.18666 10.33068 10.07435 1.577649 1.587418 -0.836012
3.59805 4.27663 3.44907 1.495085 -0.643757 -2.555945
14.54770 14.24232 14.55184 22.296854 32.057759 -41.825356
11.44169 12.83378 1.28050 -26.677634 2.729098 27.126745
13.39247 7.39794 1.04181 -62.930092 -62.094803 62.730139
0.40497 8.77010 14.63521 73.808971 3.042127 -53.691235
0.80392 2.18959 15.17368 0.352100 -3.095773 0.326270
4.37044 12.89541 8.06897 -0.255998 0.820903 1.334152
10.07114 2.54736 4.96288 53.845148 -63.156754 -35.891877
7.37812 6.15144 5.18093 -37.978098 62.225808 -19.142058
6.21798 4.79179 10.88609 -46.902867 38.938575 27.914762
8.87716 1.18374 10.63273 36.436152 -76.670533 17.264534
5.91805 1.78001 0.45578 1.221534 -2.295102 3.744514
7.67107 14.20829 8.64714 -0.016563 2.127041 0.287789
13.59141 14.80168 1.08004 0.956978 0.095045 -2.327903
1.38123 15.52291 15.41019 81.863448 41.160810 -62.753004
4.03054 11.57354 2.09214 -4.234522 -0.408560 -2.302261
16.13425 10.25867 4.15110 -66.486966 -45.658486 54.082976
4.40863 6.12609 6.82401 5.447098 -9.598728 6.708014
9.88194 5.60172 15.19093 -0.149715 -2.292093 4.330284
5.19888 11.03948 0.78446 -2.460285 -5.235595 1.947645
3.39335 7.02959 3.82846 0.513477 2.110015 -2.357019
6.80095 3.71475 1.46191 -3.612460 -146.309604 65.332051
8.62806 7.38691 15.01656 -5.129021 -1.477137 3.302735
11.05416 0.59920 13.94704 1.893815 -2.774075 -0.741089
-0.30145 14.91930 6.24964 9.082643 0.087429 3.999868
4.62675 11.14886 5.66531 0.584742 -3.582818 2.040239
3.81743 15.64298 5.29353 -55.646049 124.139798 60.871595
6.66058 -0.76242 0.35352 -17.277709 213.276453 -52.197831
7.30052 11.42731 0.14610 10.448477 -44.982849 -16.774207
9.19153 14.60937 10.74259 -0.595629 2.093953 -4.122646
1.93141 13.38746 6.78971 -7.428562 14.448203 15.164593
-----------------------------------------------------------------------------------
total drift: 0.003509 0.003934 0.002651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2508.5253459593 eV
energy without entropy= -2508.4411383291 energy(sigma->0) = -2508.49727675
d Force =-0.4298751E+03[-0.113E+04, 0.271E+03] d Energy =-0.1350905E+03-0.295E+03
d Force = 0.2874366E+03[-0.281E+04, 0.338E+04] d Ewald = 0.6229601E+03-0.336E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 135.090512 1 .order 429.875097 -270.960935 1130.711128
(g-gl).g = 0.271E+03 g.g = 0.271E+03 gl.gl = 0.000E+00
g(Force) = 0.271E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.19331 (harmonic = 0.19331) maximal distance =0.09676466
next E = -2669.805946 (d E = -26.19009)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1785
total energy-change (2. order) : 0.1352862E+02 (-0.2785821E+04)
number of electron 1314.0000056 magnetization
augmentation part 45.1732981 magnetization
free energy = -0.249499671953E+04 energy without entropy= -0.249501980623E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1919
total energy-change (2. order) :-0.1785208E+03 (-0.2536207E+03)
number of electron 1314.0000050 magnetization
augmentation part 48.0862757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
0.8764
free energy = -0.267351747261E+04 energy without entropy= -0.267349797039E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.3093488E+02 (-0.5315185E+02)
number of electron 1314.0000050 magnetization
augmentation part 48.6654291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8524
0.8524 0.8524
free energy = -0.270445235144E+04 energy without entropy= -0.270438017353E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6814122E+01 (-0.7784749E+01)
number of electron 1314.0000046 magnetization
augmentation part 48.3517472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
1.1502 1.1502 0.4705
free energy = -0.269763822912E+04 energy without entropy= -0.269758137517E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1763
total energy-change (2. order) : 0.5415472E+01 (-0.2618207E+01)
number of electron 1314.0000049 magnetization
augmentation part 47.4450792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8579
1.2844 1.2844 0.4887 0.3742
free energy = -0.269222275722E+04 energy without entropy= -0.269221075736E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1853
total energy-change (2. order) : 0.2084317E+01 (-0.7890418E+00)
number of electron 1314.0000048 magnetization
augmentation part 47.1928152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
1.4731 1.4731 0.6024 0.6024 0.3764
free energy = -0.269013844033E+04 energy without entropy= -0.269003403858E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1757
total energy-change (2. order) :-0.9134305E+00 (-0.4171166E+00)
number of electron 1314.0000048 magnetization
augmentation part 47.1563842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9849
1.4329 1.4329 1.1756 1.1756 0.3462 0.3462
free energy = -0.269105187083E+04 energy without entropy= -0.269104538261E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1767
total energy-change (2. order) : 0.1709713E+01 (-0.4520194E+00)
number of electron 1314.0000049 magnetization
augmentation part 47.2251650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9530
2.1022 1.1676 1.1676 1.0411 0.5141 0.3673 0.3109
free energy = -0.268934215799E+04 energy without entropy= -0.268926442112E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1751
total energy-change (2. order) : 0.5279380E+00 (-0.1057621E+00)
number of electron 1314.0000049 magnetization
augmentation part 47.2642214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9478
2.3905 1.1524 1.1524 0.9079 0.9079 0.3830 0.3830 0.3054
free energy = -0.268881421995E+04 energy without entropy= -0.268872714564E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.4387122E-01 (-0.7504708E-01)
number of electron 1314.0000049 magnetization
augmentation part 47.0928747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
2.4317 1.2590 1.2590 0.8225 0.8225 0.6105 0.3430 0.3272 0.3272
free energy = -0.268885809117E+04 energy without entropy= -0.268875631995E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.1273320E+00 (-0.1602428E-01)
number of electron 1314.0000048 magnetization
augmentation part 47.1470143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
2.4062 1.3460 1.3460 0.7916 0.7916 0.8148 0.4032 0.4032 0.2858 0.2858
free energy = -0.268873075912E+04 energy without entropy= -0.268860688721E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) : 0.1585584E-01 (-0.4761834E-02)
number of electron 1314.0000049 magnetization
augmentation part 47.1648629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
2.3681 1.5155 1.5155 0.9319 0.9319 0.7423 0.7423 0.3817 0.3817 0.2780
0.2780
free energy = -0.268871490329E+04 energy without entropy= -0.268858904306E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) : 0.1593138E-02 (-0.5153529E-02)
number of electron 1314.0000049 magnetization
augmentation part 47.2081890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
2.3529 1.4612 1.4612 1.1340 0.9367 0.9367 0.6888 0.6888 0.3766 0.3766
0.2754 0.2754
free energy = -0.268871331015E+04 energy without entropy= -0.268858860629E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 1903
total energy-change (2. order) :-0.3444717E-02 (-0.1305036E-02)
number of electron 1314.0000049 magnetization
augmentation part 47.2160677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9005
2.3531 1.4452 1.4452 1.4098 0.9485 0.9485 0.7407 0.7407 0.3834 0.3834
0.3571 0.2758 0.2758
free energy = -0.268871675487E+04 energy without entropy= -0.268858637598E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) :-0.6635578E-03 (-0.3043801E-03)
number of electron 1314.0000049 magnetization
augmentation part 47.2131046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9154
2.4072 1.5526 1.5526 1.4176 1.0247 1.0247 0.7994 0.7994 0.6075 0.3803
0.3803 0.2757 0.2757 0.3184
free energy = -0.268871741842E+04 energy without entropy= -0.268859072752E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) :-0.1725835E-02 (-0.1587563E-03)
number of electron 1314.0000049 magnetization
augmentation part 47.2083697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9289
2.5375 1.7082 1.5072 1.5072 1.3489 0.8801 0.8801 0.7187 0.7187 0.5061
0.3793 0.3793 0.2755 0.2755 0.3112
free energy = -0.268871914426E+04 energy without entropy= -0.268859046558E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 1754
total energy-change (2. order) :-0.1672095E-02 (-0.7946992E-04)
number of electron 1314.0000049 magnetization
augmentation part 47.2073161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9403
2.6036 2.0734 1.5044 1.5044 1.2633 0.9298 0.9298 0.7697 0.7697 0.6453
0.4319 0.3809 0.3809 0.2754 0.2754 0.3066
free energy = -0.268872081635E+04 energy without entropy= -0.268859295503E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1201687E-02 (-0.4371103E-04)
number of electron 1314.0000049 magnetization
augmentation part 47.2072114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
2.6205 2.1922 1.5192 1.5192 1.2943 1.1063 0.9192 0.9192 0.7377 0.7377
0.5125 0.4008 0.3830 0.3830 0.2754 0.2754 0.3086
free energy = -0.268872201804E+04 energy without entropy= -0.268859386125E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 1690
total energy-change (2. order) :-0.9785946E-03 (-0.3072814E-04)
number of electron 1314.0000049 magnetization
augmentation part 47.2070730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9817
2.9571 2.3271 1.5309 1.5309 1.3133 1.3133 1.0032 0.8865 0.8865 0.7093
0.7093 0.4906 0.3841 0.3841 0.3852 0.2753 0.2753 0.3086
free energy = -0.268872299664E+04 energy without entropy= -0.268859488637E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.8805143E-03 (-0.3123742E-04)
number of electron 1314.0000049 magnetization
augmentation part 47.2079498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0072
3.3383 2.4604 1.7633 1.4919 1.4919 1.3334 0.9221 0.9221 0.8583 0.7439
0.7439 0.5960 0.4532 0.3832 0.3832 0.3925 0.2753 0.2753 0.3085
free energy = -0.268872387715E+04 energy without entropy= -0.268859568202E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) :-0.3468628E-03 (-0.1271878E-04)
number of electron 1314.0000049 magnetization
augmentation part 47.2066133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0481
3.9088 2.5419 1.5039 1.5039 1.6764 1.6764 0.9077 0.9077 0.9450 0.9450
0.7313 0.7313 0.5347 0.4269 0.3828 0.3828 0.3968 0.2753 0.2753 0.3086
free energy = -0.268872422401E+04 energy without entropy= -0.268859598052E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 1382
total energy-change (2. order) :-0.1615956E-03 (-0.5724305E-05)
number of electron 1314.0000049 magnetization
augmentation part 47.2067210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
4.6800 2.5923 1.9114 1.9114 1.4894 1.4894 1.0501 1.0501 0.9023 0.9023
0.7716 0.7229 0.7229 0.5223 0.4157 0.4069 0.3826 0.3826 0.2753 0.2753
0.3086
free energy = -0.268872438561E+04 energy without entropy= -0.268859615309E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 1247
total energy-change (2. order) :-0.5947452E-04 (-0.2512246E-05)
number of electron 1314.0000049 magnetization
augmentation part 47.2070664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
5.2935 2.6353 2.2606 1.7155 1.4960 1.4960 1.1492 1.1492 0.9059 0.9059
0.8914 0.7338 0.7338 0.6797 0.5203 0.4110 0.4110 0.3826 0.3826 0.2753
0.2753 0.3086
free energy = -0.268872444508E+04 energy without entropy= -0.268859623289E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 1057
total energy-change (2. order) :-0.1449632E-04 (-0.6972540E-06)
number of electron 1314.0000049 magnetization
augmentation part 47.2071196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
5.6280 2.7442 2.3753 1.4959 1.4959 1.6010 1.6010 0.9071 0.9071 0.9822
0.9822 0.8501 0.7208 0.7208 0.5827 0.5128 0.4107 0.4107 0.3826 0.3826
0.2753 0.2753 0.3086
free energy = -0.268872445958E+04 energy without entropy= -0.268859626084E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 798
total energy-change (2. order) :-0.3872083E-05 (-0.2502720E-06)
number of electron 1314.0000049 magnetization
augmentation part 47.2071196 magnetization
free energy = -0.268872446345E+04 energy without entropy= -0.268859624760E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7089 0.7215
(the norm of the test charge is 1.0000)
1 -55.0110 2 -54.4328 3 -54.1333 4 -55.4849 5 -54.4028
6 -54.3210 7 -56.8921 8 -56.7283 9 -56.2328 10 -56.1824
11 -54.8611 12 -53.7171 13 -53.7361 14 -53.8157 15 -53.7287
16 -55.1389 17 -55.0536 18 -53.6038 19 -53.6066 20 -53.7633
21 -53.4311 22 -53.6990 23 -53.9441 24 -53.8811 25 -53.8217
26 -53.8283 27 -53.8768 28 -53.6919 29 -55.2046 30 -55.0165
31 -53.6438 32 -53.4933 33 -53.5712 34 -53.4539 35 -53.4522
36 -53.1903 37 -53.1842 38 -54.5538 39 -54.4386 40 -53.9261
41 -54.0248 42 -54.3847 43 -54.2994 44 -56.5028 45 -56.2126
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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 1818.02644 1818.02644 1818.02644
Ewald -6100.27497 10735.62955 11224.17397 -8965.38542 -32.85763-15025.33277
Hartree 13492.13033 26581.46951 27533.42858 -7315.17526 857.07592-10139.59785
E(xc) -5134.82479 -5118.64651 -5121.93610 -6.28584 -5.30991 -22.94958
Local -23599.84841-53160.44129-54706.60264 16167.63856 -949.08387 24676.07016
n-local -2146.70630 -2150.44683 -2131.81585 -8.65148 4.07822 -6.03128
augment 177.63611 174.08724 175.82382 1.53076 1.12279 7.59558
Kinetic 21673.36890 21162.97412 21263.51502 205.08747 196.50366 696.68659
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 179.5073237 42.6522306 54.6132240 78.7587913 71.5291828 186.4408482
in kB 66.1341654 15.7139531 20.1206275 29.0163478 26.3528123 68.6886175
external PRESSURE = 33.9895820 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4348.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.202E+03 0.171E+03 -.543E+03 -.222E+03 -.199E+03 0.559E+03 0.221E+02 0.291E+02 -.168E+02 0.326E-03 0.130E-03 -.827E-03
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-.349E+02 -.233E+03 0.714E+02 0.118E+02 0.260E+03 -.621E+02 0.287E+02 -.322E+02 -.114E+02 0.318E-04 0.170E-03 0.321E-03
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0.551E+03 -.350E+02 -.178E+02 -.586E+03 0.409E+02 0.334E+02 0.374E+02 -.490E+01 -.164E+02 -.686E-03 -.114E-02 0.558E-03
0.492E+01 -.133E+03 -.271E+03 -.125E+02 0.162E+03 0.301E+03 0.670E+01 -.302E+02 -.317E+02 0.628E-03 0.285E-04 -.481E-03
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0.193E+03 0.389E+03 0.201E+03 -.207E+03 -.408E+03 -.194E+03 0.139E+02 0.125E+02 -.192E+02 0.332E-03 0.361E-03 0.530E-03
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0.406E+02 -.291E+03 0.270E+02 -.594E+01 0.280E+03 -.264E+02 -.383E+02 0.159E+02 -.319E+01 -.817E-04 0.235E-03 -.449E-03
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0.319E+02 0.351E+03 0.439E+03 -.231E+02 -.385E+03 -.449E+03 -.111E+02 0.410E+02 0.104E+02 0.418E-03 0.764E-05 0.663E-03
-.124E+02 -.748E+02 0.156E+02 -.613E+01 0.106E+03 -.362E+02 0.196E+02 -.335E+02 0.226E+02 0.609E-03 0.213E-03 -.381E-03
0.829E+02 -.245E+03 -.281E+03 -.783E+02 0.283E+03 0.294E+03 -.240E+01 -.423E+02 -.122E+02 -.125E-03 0.233E-03 -.728E-03
-----------------------------------------------------------------------------------------------
0.219E+02 -.281E+02 0.166E+02 -.259E-11 0.102E-11 0.625E-12 -.219E+02 0.281E+02 -.166E+02 0.107E-01 0.700E-02 0.703E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
9.15140 12.35311 1.43478 -2.915413 -0.153166 1.012002
9.29692 10.98125 1.77270 -0.836136 -0.844817 1.662213
10.09926 10.11065 0.99620 -0.578755 0.435956 -0.095664
9.82946 12.91249 0.29265 0.859792 -0.705896 1.193629
10.65226 12.02027 15.81570 0.105760 -0.501100 -3.622935
10.78950 10.65609 16.19749 -0.419153 -1.139538 -2.212455
8.29258 13.08066 2.44652 -0.476030 0.413274 -1.053880
8.46515 10.66270 3.04109 0.340228 -3.066293 1.253877
11.79010 9.95552 15.24455 -0.045129 -3.063002 -0.361667
11.49508 12.35390 14.58412 -0.845499 1.625599 -1.683542
13.26536 10.86522 13.14385 -1.426640 0.012963 1.082247
13.89585 9.61185 12.92711 -0.301826 0.132554 -0.017052
14.87454 9.46266 11.94568 0.702323 0.591933 1.004929
13.64128 11.93823 12.33374 0.835683 -0.307512 1.407702
14.62578 11.78034 11.33074 1.985653 -0.322719 1.656400
15.26035 10.55499 11.12121 1.730507 -0.272373 0.251184
16.11497 9.19467 9.23565 0.487484 0.428997 1.022449
15.21108 8.19704 9.64265 0.743626 -0.314242 -0.267019
15.06385 7.03423 8.92115 0.197955 -0.367474 -0.196203
0.50432 8.99854 8.03830 -0.008789 0.428170 0.903888
0.33490 7.81804 7.30610 -1.100098 0.255000 0.994530
15.79915 6.81795 7.75435 -0.071076 -0.274637 -0.114491
15.63039 5.50408 6.99903 0.033337 0.368934 -0.503145
0.43277 5.27994 5.99599 -0.797317 -0.823847 -0.076908
0.24715 5.40602 4.61390 0.321160 -0.150489 -0.007589
1.28801 5.10002 3.71933 0.488359 -0.188005 -0.197898
1.70044 4.90461 6.47875 -0.761063 -1.696560 -0.522103
2.73954 4.62829 5.60119 -0.480808 -0.708150 -0.342922
2.53649 4.69247 4.21557 0.438815 -0.447342 -0.441696
4.57502 3.45647 4.06244 -0.582507 0.122458 -0.247971
4.06968 2.48281 4.93803 0.190905 -0.450823 -0.444814
4.94355 1.71317 5.71092 0.021810 0.514663 0.273044
5.95592 3.62595 3.93979 -0.645573 0.656252 0.910849
6.81468 2.82166 4.70044 -1.114245 0.006104 0.298668
6.31698 1.88223 5.58455 -0.235805 0.022726 0.542097
15.72257 4.38639 8.01494 0.774424 1.200022 -1.266634
14.25568 5.51657 6.30146 0.227051 0.010977 0.128695
13.09122 11.78578 0.26323 0.524025 1.991436 1.826785
14.10802 12.18383 15.67163 0.398845 1.805338 -0.264402
15.08039 11.28292 15.21564 -0.114874 -0.005264 0.528333
12.97000 10.43419 0.67773 1.426701 0.551657 0.669857
13.93270 9.51473 0.17297 0.976831 -1.163583 1.026786
14.96206 9.93551 15.63800 1.120853 -0.932104 0.054916
12.21158 12.92961 0.60291 -0.682283 -2.562801 -0.442764
13.99098 13.66563 15.33517 3.733094 0.647734 -2.656065
15.87252 8.75175 15.25327 2.473737 -0.310849 -1.704674
14.00888 7.99369 0.44215 -1.937176 -1.866124 1.927297
15.75517 6.14021 15.84127 -0.537327 1.449241 0.087560
0.60512 5.87212 15.10587 -0.256221 0.087635 0.206411
1.03948 4.55748 14.91153 -0.241092 -0.215270 0.259599
15.06848 5.05904 0.11228 0.132185 0.142024 -0.117805
15.51483 3.74259 16.24229 0.428688 -0.292125 -0.220657
0.33688 3.47189 15.46094 0.454652 -0.927150 -0.444481
1.69027 1.97425 14.06572 -0.496002 0.194663 0.739134
1.17525 2.04161 12.76118 -0.080799 -0.117617 0.642235
2.03389 1.98495 11.66171 0.145848 0.117373 0.615916
3.07432 1.82027 14.24139 -0.520997 0.021919 0.217244
3.92386 1.75740 13.13092 -0.581100 -0.310890 -0.156536
3.41558 1.85267 11.82799 -0.034057 0.000095 -0.094144
4.34651 1.80471 10.61945 -1.618221 -1.049636 -0.140513
4.36612 0.42065 9.98400 -0.313060 -0.177032 0.139701
5.35850 0.05805 9.06187 -0.300432 -0.007378 0.111649
5.34201 15.12781 8.44436 -0.533012 0.191576 0.247468
3.36154 15.81832 10.29677 0.278230 -0.467031 -0.359668
3.33530 14.56214 9.68003 0.085131 -0.690490 -0.371681
4.32961 14.21095 8.74605 0.154346 -0.151948 -0.116258
5.28959 12.68236 6.98309 2.978000 1.307616 4.357763
5.63370 13.78336 6.13301 2.494452 0.683823 3.014954
6.44284 13.56460 4.96836 0.174667 -0.800844 -0.745433
5.79926 11.40813 6.69095 0.498206 0.003095 0.304576
6.66189 11.20478 5.53539 2.411595 0.054362 0.141119
6.98100 12.22873 4.69682 3.455595 -1.237209 -0.739487
3.89400 2.81147 9.56730 0.067132 -1.314360 0.193269
5.70329 2.14361 11.04875 -3.385719 -1.490139 -1.355620
7.96128 4.52298 6.80594 0.147103 0.780091 -1.363728
8.81948 3.37342 6.72102 0.865591 0.216448 -1.376039
9.01347 2.52218 7.83568 -0.241042 0.470539 0.183400
7.29400 4.83999 8.00282 0.308119 -0.332383 -0.088150
7.47207 3.97763 9.12301 -0.473251 0.162297 1.422304
8.32785 2.82349 9.03496 -0.015102 -0.707490 1.329974
7.91999 5.26095 5.44021 -1.554131 2.857702 -0.611454
9.42016 3.25398 5.32144 2.422134 -1.395213 -0.164603
8.35639 2.06923 10.39443 2.577759 -1.741741 1.282110
6.87189 4.09465 10.50720 -0.014501 2.929330 0.533025
7.05719 2.55714 12.75634 2.840925 1.125131 -0.988182
7.46750 1.37187 13.36429 0.059673 0.631602 -0.314378
7.05913 1.06479 14.64179 -0.926383 0.530645 -0.826301
6.21942 3.39642 13.45737 0.079430 -1.364096 -0.411808
5.83584 3.09544 14.81064 -0.706806 -2.038127 0.221744
6.27320 1.94018 15.42129 -0.556430 -0.887438 1.250253
7.03720 1.17401 1.35441 -1.026059 1.517560 0.497253
8.18887 0.60532 0.72858 -1.058860 -0.226692 1.830629
9.20068 0.01169 1.45641 0.247434 0.237739 0.716451
7.01330 1.16222 2.75303 -0.936346 -0.108521 -0.565023
8.03728 0.58336 3.48480 0.612219 -0.071030 -0.369547
9.13019 16.27147 2.83261 0.151008 0.270102 1.062816
10.20452 15.53926 3.62836 -0.016607 0.381318 0.699580
9.63817 15.16122 4.98728 0.525160 0.368769 0.022250
9.95680 15.91127 6.13102 -0.178694 -0.222676 0.301598
9.34279 15.63989 7.35031 -0.480192 0.229685 0.391865
8.75995 14.09448 5.10877 1.234730 0.597776 0.633117
8.12744 13.83168 6.32030 0.614700 1.378804 0.315194
8.39176 14.60796 7.44571 -1.273532 0.899273 0.229157
7.38954 12.85510 8.84925 0.071357 0.759393 -0.113862
7.88516 11.92884 7.90105 0.686563 -0.752644 1.300591
7.57404 10.58037 7.98460 1.004004 -0.579878 1.219649
6.59001 12.37071 9.89624 0.170987 0.515977 -0.083039
6.27173 11.00197 9.97158 0.251884 0.149332 -0.087771
6.76682 10.10918 9.02269 0.437433 -0.103383 0.650760
10.60767 14.30170 2.87771 0.021705 2.177608 1.665099
11.44483 0.10592 3.79123 -0.028893 -0.091542 -0.011762
0.74811 13.92677 0.66663 0.376984 0.907321 -0.915022
15.81134 13.65354 1.27534 -0.849381 0.867834 -0.891777
15.66566 12.61451 2.21416 0.636602 -0.657203 -0.477229
1.89518 13.17550 0.99591 -0.463007 0.502104 -0.073382
1.74708 12.15718 1.96453 0.159282 -1.670890 -0.324643
0.48473 11.86979 2.56102 -0.418559 -1.312852 1.156200
0.62548 15.11284 15.99513 2.383540 1.643545 -1.708622
14.79823 14.61392 0.72628 1.881265 -0.546283 -1.824109
0.57728 10.71557 3.56148 -3.489540 -0.472456 1.655384
2.73819 11.25070 2.52249 -3.475942 0.068565 -4.916185
2.62227 9.24615 4.45971 -3.450526 1.550670 0.248920
1.84464 8.25766 5.04270 -1.038240 -2.326891 0.230149
2.42584 7.22855 5.85793 0.197063 2.564913 1.947366
4.18586 9.11003 4.68743 3.509762 -3.864250 -0.091757
4.70364 8.11877 5.46645 1.513277 -0.776630 4.945194
3.84563 7.10450 6.03022 1.751950 -0.224981 1.858040
4.35188 6.22316 8.22215 -0.187937 0.432109 -0.506525
4.99726 7.32475 8.81334 -0.169883 -0.136313 -0.145386
4.97276 7.49707 10.20118 -0.391423 -0.088117 -0.344239
3.65413 5.32848 9.03198 -0.334292 1.196062 -0.641225
3.63722 5.50134 10.42841 -0.584280 1.348667 -0.410740
4.30564 6.57470 11.02368 -0.644855 0.604280 0.209079
4.30147 6.73495 12.55354 -0.042013 -0.054578 -0.120001
5.63849 6.28313 13.17452 -1.051934 1.516095 -0.045484
5.65276 5.37252 14.17915 -1.982612 3.760574 0.010551
6.87185 4.94110 14.71154 -0.773171 1.474527 -2.415730
6.84923 6.83454 12.70348 -0.036385 0.209715 -0.619497
8.05460 6.47950 13.26189 -0.212301 -0.039429 -2.735637
8.07650 5.53418 14.31327 -0.898271 -0.348948 -3.132115
9.40388 5.11007 0.27651 1.828995 1.601840 0.937072
8.79419 6.07954 1.08760 5.605779 3.288543 3.436143
8.56515 5.84885 2.42249 0.587261 0.295177 1.067083
9.99021 3.96304 0.89759 2.677227 0.827782 1.590357
9.82942 3.78144 2.26312 0.570466 0.226232 1.204508
9.06874 4.67913 3.04548 0.112389 -0.257762 2.091655
4.07649 8.21901 12.90069 0.008521 -0.223033 -0.039656
3.16393 5.89263 13.12774 0.304675 0.349636 -0.179631
4.98793 7.62992 2.34319 -0.202057 0.716988 0.529433
5.45883 8.62295 1.42969 0.061349 1.400034 0.093178
6.34944 8.25899 0.36791 -0.519128 0.342593 0.013550
5.38055 6.28656 2.23590 0.121057 0.089432 -0.500435
6.29867 5.94624 1.23321 -0.921124 -1.368696 -0.385708
6.76000 6.94820 0.31736 -1.898836 -0.744335 -1.627162
4.10939 8.23896 3.32627 1.194091 -2.344624 -1.493726
4.89551 9.94242 1.79875 0.673335 -2.667000 -1.000707
7.74871 6.31526 15.71455 -3.921714 2.403016 -2.757567
6.91431 4.59006 0.99106 -1.909926 -2.980948 3.153771
8.71957 3.64101 15.51145 -3.902483 -3.709469 -2.995675
9.37528 3.78347 14.25090 -1.651390 -1.760375 -1.079931
10.09058 2.77012 13.74582 -0.168964 -1.228614 -0.914290
8.89719 2.56026 16.25383 0.244297 -1.018291 -0.588176
9.67815 1.49045 15.71158 2.551009 0.652440 -1.049025
10.24880 1.58099 14.48912 1.623666 -0.362439 -1.090587
11.97900 0.95611 12.94296 -0.310790 -0.023940 0.614497
12.32571 2.32037 12.92397 1.239232 -0.435240 0.501149
13.11793 2.82980 11.91768 0.237633 -0.117326 -0.111257
12.53205 0.09816 11.98853 -0.480276 -0.040140 0.618231
13.34452 0.61673 10.98076 -0.168795 -0.004934 0.495261
13.61614 1.98249 10.92714 0.108486 -0.186407 -0.218011
14.45122 2.55273 9.80478 0.118120 -0.061662 -0.163142
14.96414 1.41015 8.94938 0.009527 0.379192 -0.211565
16.30503 1.02833 8.99506 -0.228921 -0.375070 -0.426197
0.45247 16.29821 8.21354 0.157567 -0.120471 -0.803976
14.08412 0.72074 8.10337 0.231079 0.027590 -0.135539
14.54870 16.01561 7.28973 -0.132066 0.264553 0.030097
15.89301 15.64540 7.33455 -0.627144 0.746197 -1.346057
15.42675 14.28612 5.37487 -0.464871 0.745844 -0.229722
15.52711 14.99755 4.18017 0.145331 0.192283 0.252307
14.58017 14.78744 3.18528 -0.542458 0.715859 1.503626
14.39912 13.35276 5.55365 -0.180776 0.765546 -0.108248
13.45529 13.15489 4.54814 0.140009 -0.011798 0.284141
13.54249 13.86532 3.36365 -0.083019 0.281120 0.893026
13.53136 3.43998 8.94221 -1.002201 -0.526174 0.349272
15.62903 3.35050 10.39931 -0.506343 -0.471035 0.554879
4.95118 14.23635 3.83472 -2.904471 1.794471 0.081647
5.19455 12.81087 3.90990 0.900100 1.168695 2.451608
5.86754 12.13449 2.85697 -0.034231 0.771404 -1.037843
5.45362 14.98674 2.78987 -1.344253 0.115762 -1.211755
6.16377 14.32630 1.76396 -0.435938 0.572782 -1.615365
6.33107 12.90695 1.76916 -0.082244 -0.253342 -2.053736
4.17068 14.72076 5.04297 -1.102027 4.856653 -2.248699
4.55824 12.26070 5.17130 -0.420526 0.343859 -1.301273
7.06670 12.45235 0.48729 0.224234 -2.661050 -1.081854
6.79164 14.88349 0.54438 -1.686377 -1.448303 -0.815051
8.03595 13.91643 14.71089 -1.296250 -0.294653 1.052530
8.07308 12.85637 13.78144 -0.246788 0.123368 -0.006594
8.46475 13.10198 12.45632 0.095185 0.195516 -0.044169
8.56453 15.15282 14.32393 0.329269 -1.074646 -0.000477
8.96692 15.39438 13.00871 0.156637 -0.841374 -0.489039
8.84081 14.39824 12.03539 0.443582 -0.233055 -1.000409
10.12951 13.82275 10.05539 -0.501901 0.346403 0.971003
11.26954 13.48723 10.78908 -0.410141 0.357307 -0.070618
12.19379 12.61366 10.25223 -0.728263 0.349583 -0.781537
9.98314 13.28038 8.78095 0.754925 0.037214 1.004850
10.90713 12.42135 8.24736 0.502329 -0.049935 0.091612
12.01591 12.05354 8.99310 0.119385 -0.156350 -0.575510
12.99635 11.05407 8.43185 -0.200442 0.120504 -0.252281
14.31976 11.73757 8.07102 -0.133823 -0.484019 0.325220
15.08291 11.23102 7.02121 0.323261 -0.662410 1.164337
16.24258 11.88190 6.60481 0.010810 -0.244535 0.575031
14.78350 12.88884 8.74839 -0.232315 -0.243309 -0.394852
15.96376 13.49320 8.40073 1.307422 -1.303153 1.102982
0.36343 13.00583 7.28344 0.453054 -1.069782 1.051103
2.23963 12.70397 5.89738 -4.131581 -0.696921 -0.312313
2.40584 11.40810 6.28410 -1.835194 0.906645 1.172375
2.98782 10.46970 5.47686 -1.193442 -0.486676 2.066253
2.70665 13.14537 4.60420 -5.856097 0.546828 0.225998
3.34086 12.24389 3.76108 -1.130645 2.475643 1.591615
3.42230 10.87690 4.07634 -3.424843 2.504948 -1.361976
13.21511 9.96328 9.47052 -1.010429 0.322037 -0.758911
12.39514 10.42364 7.17503 0.131582 -0.052824 0.071265
10.18639 9.04690 1.24199 0.050449 0.135247 0.018547
9.69263 13.94942 16.32134 0.062173 -0.105975 0.051440
15.34986 8.49057 11.78934 0.222642 0.533492 1.115986
13.61123 8.76588 13.55938 -0.017453 0.059400 -0.128308
13.15664 12.91142 12.46930 0.344639 -0.248635 0.349619
14.86858 12.62297 10.68298 0.397309 -0.459345 0.843113
14.36187 6.26886 9.26354 -0.044225 0.219936 0.072685
14.61330 8.36162 10.53305 -0.040031 -0.625239 -0.876124
1.18461 9.76880 7.67832 -0.141069 -0.177857 0.141007
0.87520 7.67290 6.38134 -1.579183 0.423251 1.390961
1.12891 5.17255 2.64417 -0.007055 0.014491 -0.096703
15.59871 5.73820 4.22790 0.266686 -0.148823 -0.085579
1.87119 4.86179 7.55457 -0.062313 0.059771 -0.341781
3.71765 4.36625 5.98975 -0.450235 -0.058311 -0.094671
4.54054 0.97086 6.40342 0.187730 0.589833 0.081063
2.99158 2.34072 5.02645 0.126626 -0.146466 -0.038131
6.35799 4.35171 3.24464 -0.026167 -0.048894 0.722816
7.89094 2.94408 4.58512 -1.558068 -0.923876 -0.390453
15.50589 3.40461 7.55035 0.567660 0.243458 0.090989
15.00134 4.55346 8.82486 1.547715 0.865945 -0.732797
0.39138 4.35684 8.45681 0.495202 0.349900 -0.562201
14.09472 4.57553 5.76491 -0.143974 -0.119937 -0.124727
14.21238 6.34729 5.58922 -0.203131 0.087600 -0.046881
13.46132 5.64801 7.04414 -0.130629 0.058917 -0.054964
15.89134 11.60076 14.56759 0.028416 0.021454 -0.169594
12.18165 10.11309 1.34711 0.763004 -0.002929 0.540384
1.93688 4.36867 14.31928 -0.271594 0.001627 0.188494
1.17061 6.70793 14.69472 -0.126976 -0.047207 -0.027895
14.18745 5.25911 0.72241 -0.044539 -0.025534 -0.048660
14.96821 2.91643 0.37717 -0.020952 -0.003751 0.028424
1.63012 2.04210 10.64917 0.256748 0.118354 0.472087
0.10045 2.13887 12.61232 -0.011330 -0.035076 0.234838
3.48325 1.74286 15.24791 -0.062836 -0.023193 0.082375
4.99962 1.63871 13.27795 -0.718235 -0.362986 0.035642
6.11950 14.86169 7.73491 -0.346254 0.565566 0.776579
6.15689 0.77331 8.82726 -0.116745 -0.296572 -0.093263
2.59549 16.09173 11.03171 0.125945 -0.315989 -0.186588
2.54033 13.86249 9.92989 -0.048661 -0.185117 0.014329
6.70110 14.38937 4.33030 1.258747 0.274550 0.730619
5.23747 14.76955 6.32646 2.089660 0.812553 1.046645
5.57898 10.58193 7.34444 0.136740 0.051252 0.307861
7.01809 10.20057 5.34440 0.186246 -0.163235 -0.137186
4.58053 2.81977 8.71231 0.028232 -0.054348 -0.109366
3.86829 3.80301 9.99849 0.459287 -1.427924 0.178655
2.88720 2.55671 9.21390 -0.069267 0.020647 -0.268317
6.42040 2.14626 10.21986 -2.496309 -1.243179 -0.479003
6.09943 1.44576 11.81653 -1.058858 -0.500245 -1.280596
5.73194 3.17002 11.51867 -2.382833 -1.769907 -0.860840
6.99914 1.27258 6.18559 -0.076125 0.094159 0.024795
12.38320 15.14168 16.16285 -0.938858 -1.531982 -1.832851
9.67425 1.65793 7.76711 -0.064169 0.283649 0.024583
6.65666 5.72213 8.07790 0.145681 -0.142385 -0.025180
7.33979 0.10209 15.08263 -1.163191 1.020524 -1.776232
8.12185 0.70022 12.81235 -0.775750 0.418084 0.053052
5.86127 4.32563 12.98697 -0.236465 -1.620420 -0.719889
5.20124 3.79840 15.35426 -0.390462 -1.344934 0.139902
10.06105 15.88752 0.94523 -0.259528 -0.259228 0.309368
8.27681 0.69140 15.95964 0.056972 0.642398 1.296272
6.17753 1.64829 3.25572 0.062182 -0.634593 -0.452326
8.01731 0.59301 4.58180 -0.057406 -0.037571 -0.505695
9.59534 16.22345 8.23488 -0.024996 -0.260295 0.217851
10.69338 0.39546 6.05153 -0.300081 -0.182063 0.194478
8.55608 13.46610 4.24709 0.830425 0.859475 1.217196
7.41784 13.00754 6.39642 1.407636 1.131753 0.298031
7.94590 9.88785 7.22115 0.140043 0.104226 0.264226
8.51254 12.29571 7.08440 0.255411 -1.309735 0.894917
6.21747 13.05701 10.65289 -0.047530 0.092650 0.029304
5.63089 10.63732 10.78165 0.072739 0.174224 -0.055306
11.35705 13.72130 3.41493 -0.336120 0.390913 0.271695
11.00074 14.55765 1.88463 -0.365494 1.231362 1.225077
9.73956 13.64147 2.72733 1.453246 0.918833 0.674055
12.21259 15.89172 4.35059 0.225874 -0.145596 -0.042524
11.17491 1.00771 4.33342 0.471252 -0.216891 -0.340943
11.83815 0.38569 2.81035 0.167071 -0.000040 -0.179504
14.70071 12.40483 2.67258 0.397672 -0.362016 -0.211712
2.84965 13.36239 0.50217 -0.016629 0.057294 -0.030772
1.79683 6.49309 6.28582 0.183658 0.459831 0.584660
0.78955 8.32990 4.92226 -1.051269 0.226686 -0.332792
4.80309 9.93063 4.32921 1.784377 -1.764635 2.756378
5.74698 8.05236 5.58085 1.668162 0.015226 0.609636
5.47402 8.35857 10.66080 -0.153670 -0.225983 -0.290285
5.51564 8.04951 8.17991 -0.162872 -0.255406 -0.096538
3.12595 4.48074 8.58760 0.241931 0.602109 -0.016746
3.10367 4.77374 11.06110 0.081343 0.501899 -0.351567
6.87439 4.09337 15.48462 -1.690093 0.670483 -1.910033
4.73207 4.89790 14.53529 0.247561 0.864078 -0.396055
6.83150 7.54715 11.88392 0.147202 0.218091 0.167278
8.99564 6.91188 12.92242 0.195060 -0.455700 -1.002932
8.03880 6.58432 3.02741 -0.042519 0.050008 -0.004986
8.39139 6.99101 0.60921 2.533079 0.508778 1.828834
10.52449 3.24389 0.28329 1.577408 0.806967 0.845049
10.31242 2.92937 2.74642 -0.173743 -0.016155 -0.063107
4.01962 8.34545 13.98577 0.004909 0.115811 0.137062
3.14168 8.56439 12.44885 -0.143787 0.136577 0.002328
4.90314 8.81974 12.50927 0.030678 0.224805 0.154165
3.13210 5.99074 14.21608 -0.064925 0.134515 0.036361
3.31861 4.83765 12.86961 -0.113057 -0.086406 0.200042
2.20746 6.22143 12.70962 -0.116917 -0.004261 0.031863
6.52829 9.05004 9.08684 0.227951 0.225545 0.073413
15.02882 16.28666 15.50423 1.144416 -1.697138 1.305119
6.66266 8.99903 15.95241 0.116161 -0.019040 0.108704
4.98796 5.53351 2.90894 -0.102384 0.357908 -0.089165
10.54631 2.84531 12.76194 -1.050778 0.231668 -0.063208
9.28687 4.74377 13.65292 -0.229147 -2.772817 -2.118990
8.44669 2.46182 0.91639 0.231472 0.308207 -0.399959
9.77074 0.58759 16.30152 2.053446 1.161783 -1.265834
13.36447 3.89443 11.89597 -0.057466 -0.052826 0.138788
11.94335 2.98060 13.70126 1.144585 -0.128657 -0.015748
12.34029 15.35451 12.03207 -0.037508 0.052089 0.097747
13.76800 16.27421 10.22215 -0.193974 -0.008943 0.392579
1.48869 15.97826 8.29498 0.131280 0.037415 -0.140232
0.67067 1.57167 9.64291 -0.238595 -0.401918 -0.394772
13.02241 0.99383 8.09311 0.209150 -0.150420 -0.117270
13.86393 15.50704 6.60937 0.032684 0.040574 0.113069
14.67166 15.33921 2.23564 0.120215 0.564178 1.656149
0.00805 15.71788 4.03466 0.060802 0.135931 0.064843
14.34317 12.77368 6.46830 -0.745927 1.016633 -0.522663
12.63174 12.44364 4.70301 0.212090 0.077475 -0.012773
14.08796 3.81974 8.09452 -1.989553 -0.759511 -0.050931
13.17579 4.28681 9.54065 -0.300434 0.101966 0.012164
12.70269 2.86439 8.57371 -0.933703 -0.283663 0.077070
16.22514 3.76496 9.60101 0.361717 -0.560854 1.316755
16.25419 2.70934 10.99774 -0.230534 -0.030006 0.360681
15.25123 4.17613 11.01087 0.097100 0.119310 0.160400
6.03061 11.04985 2.90243 0.370585 0.635353 0.295927
5.32267 16.05727 2.75980 -0.227306 0.129750 0.079604
8.47972 12.27909 11.73240 0.016927 0.104464 0.198733
7.78862 11.85515 14.10803 -0.108052 0.022634 -0.093146
8.66577 15.94466 15.05602 0.916034 -0.846838 -0.424002
9.39778 0.03222 12.73294 0.329799 -0.795458 -0.155284
13.07573 12.35381 10.82067 -1.257506 0.271761 -1.006933
11.41226 13.91323 11.77873 -0.134455 -0.253129 0.160838
9.12485 13.53611 8.19962 2.046910 -0.903458 0.498998
10.77720 12.02155 7.24081 -0.259003 0.154840 0.131956
0.46730 11.51050 5.74981 -0.851607 0.062250 0.098770
14.76196 10.33111 6.50023 0.180999 0.201012 -0.166516
14.18563 13.28832 9.58094 0.038256 0.421600 -1.115678
0.01489 14.37241 8.92902 -0.166495 -0.679612 0.241328
3.13891 9.44632 5.83965 0.751991 1.883528 4.627332
2.07202 11.08569 7.25866 0.163475 0.232569 0.247656
2.66950 14.18769 4.33822 -1.784281 0.165675 -0.823736
3.73871 12.58624 2.78799 0.194650 2.590680 1.470580
13.88536 9.20243 9.06888 -0.727440 0.363337 -0.281020
12.26805 9.49914 9.73794 -0.426089 -0.261365 0.044177
13.66099 10.38751 10.36459 -0.926015 -0.430487 -0.672428
13.07206 9.66900 6.77651 -0.087547 -0.272788 -0.168363
12.23303 11.19814 6.41733 0.033221 -0.204722 -0.275330
11.43662 9.95508 7.41942 -0.100642 -0.147538 -0.058266
12.81198 13.70597 2.57289 0.560772 -0.201370 0.947767
3.39598 13.40159 6.83786 1.340238 0.452549 -0.219132
7.87132 12.01208 3.47231 1.948120 -1.359755 0.745299
12.22844 11.04755 14.25738 -1.009323 -0.126862 -0.508115
12.75453 14.14482 16.16371 -0.705496 -0.579859 1.265447
15.24542 7.55598 15.95790 0.135081 0.126408 -0.093131
8.82957 4.43246 4.51904 1.318007 1.478108 0.141407
7.48698 2.90685 11.31146 6.339880 2.577954 1.330369
15.49011 15.51042 16.09978 1.798003 0.624573 2.435844
2.01885 10.29421 3.53055 -3.739636 -1.858586 -1.639236
4.10508 9.70165 3.06116 1.337943 -5.786385 -7.805575
7.90436 4.77177 -0.10769 2.501469 -2.670578 5.628359
3.93604 13.44727 5.85450 0.982944 1.444145 -3.421929
7.33501 13.76956 16.05608 -0.337837 -0.131098 0.503566
8.29862 9.43840 3.66436 0.428685 6.391857 -2.829531
7.97561 14.47433 2.49165 1.764734 -5.379869 0.900788
11.60175 13.58184 13.92132 -0.280095 -5.674410 2.976290
12.20242 8.61843 15.27830 -3.069648 5.739446 -1.651910
16.28897 10.40393 10.05876 -1.952441 -1.334549 0.278480
3.63176 4.31873 3.33222 -0.607793 -0.913501 2.163994
14.75952 14.42072 14.46159 -4.995368 -4.188916 2.000624
11.12765 12.93978 1.49133 6.636897 -1.640591 -4.121723
13.17732 7.22299 1.21970 4.850135 3.833398 -4.041833
0.66447 8.78081 14.44218 -5.705866 -0.379044 4.287890
0.78668 2.08668 15.23364 0.333015 1.963533 -1.182226
4.29475 12.85144 8.09004 1.740661 0.955971 -0.553461
10.27961 2.28902 4.86454 -4.418971 5.665187 2.096473
7.21030 6.40758 5.11867 3.863464 -5.810096 1.364542
5.97670 5.04057 10.97354 5.632402 -5.283164 -2.068545
9.04141 0.90592 10.69982 -3.539077 6.179195 -1.392418
5.88822 1.67796 0.51278 1.634840 1.043860 -0.800406
7.71004 14.29132 8.73266 -0.852168 -1.581502 -1.694078
13.38855 14.70142 1.14480 4.554098 2.003396 -2.147448
1.62530 15.66261 15.23114 -5.506061 -2.863670 3.799034
4.20811 11.32451 2.25793 -4.425443 5.487110 -3.406086
15.89957 10.16135 4.32547 4.923550 2.053480 -3.706993
4.42638 6.01045 6.75992 -0.303718 2.292302 1.601339
9.54682 5.30737 15.07436 5.340029 3.794664 4.073236
5.14905 11.22635 1.03126 0.213865 -5.592462 -3.923717
3.38112 7.43577 4.33360 0.045876 -6.258253 -12.385107
6.71374 3.41220 1.64483 1.407013 6.668910 -3.852140
8.61802 7.05958 14.73620 -1.439844 5.567624 6.934791
11.02903 0.47110 13.94688 0.728919 2.437191 -0.018278
0.01005 14.60775 6.43080 -3.658471 4.854435 -2.544851
4.57992 10.89405 5.63365 0.900550 5.898891 0.494199
3.76207 15.98117 5.35738 1.108259 -7.287163 -1.336651
6.81809 -0.13683 0.23361 -3.327026 -11.746180 0.790621
7.39985 11.15364 0.10281 -2.259146 6.200441 0.727614
9.13263 14.70633 10.63579 1.059912 -1.822358 1.944195
1.67441 13.62407 6.80356 2.126674 -3.564322 0.288844
-----------------------------------------------------------------------------------
total drift: -0.002469 -0.007796 -0.006013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2688.7244634513 eV
energy without entropy= -2688.5962475958 energy(sigma->0) = -2688.68172483
d Force = 0.3786668E+03[-0.155E+03, 0.912E+03] d Energy = 0.1801991E+03 0.198E+03
d Force = 0.1500839E+03[-0.197E+04, 0.227E+04] d Ewald =-0.5948376E+02 0.210E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) :-0.1731059E+02 (-0.7007486E+02)
number of electron 1314.0000018 magnetization
augmentation part 47.7920727 magnetization
free energy = -0.270603505147E+04 energy without entropy= -0.270602784912E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) :-0.2962534E+01 (-0.2342070E+01)
number of electron 1314.0000020 magnetization
augmentation part 47.6650567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4194
0.4194
free energy = -0.270899758588E+04 energy without entropy= -0.270900671064E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1063478E+01 (-0.3180468E+00)
number of electron 1314.0000019 magnetization
augmentation part 47.7364523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5941
0.9092 0.2789
free energy = -0.270793410757E+04 energy without entropy= -0.270787770492E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1527722E+00 (-0.6598861E-01)
number of electron 1314.0000019 magnetization
augmentation part 47.6880349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
0.2763 1.0629 0.6873
free energy = -0.270778133541E+04 energy without entropy= -0.270770005820E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1766
total energy-change (2. order) : 0.3570588E-01 (-0.1920661E-01)
number of electron 1314.0000020 magnetization
augmentation part 47.6878598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7804
1.4649 1.0270 0.2698 0.3599
free energy = -0.270774562953E+04 energy without entropy= -0.270763709140E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) :-0.1182174E-01 (-0.1090206E-01)
number of electron 1314.0000019 magnetization
augmentation part 47.6564877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8135
1.9955 1.1180 0.4172 0.2896 0.2473
free energy = -0.270775745127E+04 energy without entropy= -0.270765041059E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1749
total energy-change (2. order) : 0.3460452E-01 (-0.5965822E-02)
number of electron 1314.0000019 magnetization
augmentation part 47.6718651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7940
2.1557 1.1450 0.6015 0.3879 0.2648 0.2094
free energy = -0.270772284674E+04 energy without entropy= -0.270761724796E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1751
total energy-change (2. order) : 0.1430753E-01 (-0.1604677E-02)
number of electron 1314.0000019 magnetization
augmentation part 47.6667917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8191
2.2851 1.0624 1.0624 0.4894 0.3561 0.2655 0.2130
free energy = -0.270770853921E+04 energy without entropy= -0.270759237654E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) :-0.4668162E-03 (-0.5338097E-03)
number of electron 1314.0000019 magnetization
augmentation part 47.6696900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8357
2.3370 1.2456 1.2456 0.5832 0.4474 0.3481 0.2657 0.2132
free energy = -0.270770900603E+04 energy without entropy= -0.270759884510E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) : 0.2184298E-03 (-0.1903905E-03)
number of electron 1314.0000019 magnetization
augmentation part 47.6683831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
2.3444 1.6021 1.1510 0.7535 0.5524 0.3989 0.3445 0.2652 0.2129
free energy = -0.270770878760E+04 energy without entropy= -0.270759589267E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 1789
total energy-change (2. order) : 0.1844366E-03 (-0.5565610E-04)
number of electron 1314.0000019 magnetization
augmentation part 47.6679554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8796
2.4294 1.9149 1.0151 1.0151 0.7117 0.5057 0.2130 0.2653 0.3396 0.3868
free energy = -0.270770860316E+04 energy without entropy= -0.270759606456E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 1748
total energy-change (2. order) : 0.2252780E-04 (-0.2322132E-04)
number of electron 1314.0000019 magnetization
augmentation part 47.6701576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8823
2.5893 1.9925 1.1302 1.1302 0.7395 0.5469 0.2129 0.2654 0.3993 0.3650
0.3339
free energy = -0.270770858063E+04 energy without entropy= -0.270759600745E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) : 0.4920796E-04 (-0.9645440E-05)
number of electron 1314.0000019 magnetization
augmentation part 47.6691046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
2.6742 2.0216 1.1582 1.1582 0.9637 0.6644 0.5145 0.2129 0.2654 0.3843
0.3461 0.3095
free energy = -0.270770853142E+04 energy without entropy= -0.270759574427E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 1300
total energy-change (2. order) : 0.1948044E-04 (-0.3288552E-05)
number of electron 1314.0000019 magnetization
augmentation part 47.6693318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9138
2.7197 2.0641 1.3560 1.1116 1.1116 0.8770 0.6083 0.5180 0.2129 0.2654
0.3829 0.3462 0.3054
free energy = -0.270770851194E+04 energy without entropy= -0.270759579177E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.1244013E-04 (-0.1816366E-05)
number of electron 1314.0000019 magnetization
augmentation part 47.6692563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
2.7903 2.3594 1.6146 1.1666 1.1666 0.8958 0.7910 0.5670 0.5219 0.2129
0.2654 0.3822 0.3464 0.3051
free energy = -0.270770849950E+04 energy without entropy= -0.270759578604E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 1085
total energy-change (2. order) : 0.6214395E-05 (-0.1169569E-05)
number of electron 1314.0000019 magnetization
augmentation part 47.6692563 magnetization
free energy = -0.270770849329E+04 energy without entropy= -0.270759580472E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7089 0.7215
(the norm of the test charge is 1.0000)
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6 -54.2538 7 -56.7828 8 -56.7139 9 -56.2198 10 -56.1817
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E-fermi : 0.9632 XC(G=0): -7.6494 alpha+bet : -6.9283
k-point 1 : 0.0000 0.0000 0.0000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------