vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.10.25 16:51:47
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 = No title
PREC = Accurate
ENCUT = 400.000
IBRION = 2
NSW = 2000
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.75 0.73
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: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.917 0.586 0.969- 2 1.37 4 1.40 8 1.56
2 0.997 0.589 0.990- 1 1.37 3 1.39 7 1.56
3 0.047 0.523 0.983- 246 1.09 2 1.39 6 1.44
4 0.882 0.516 0.939- 247 1.09 1 1.40 5 1.44
5 0.931 0.446 0.929- 4 1.44 6 1.44 428 1.55
6 0.014 0.449 0.952- 248 1.09 3 1.44 5 1.44
7 0.018 0.675 0.020- 426 1.50 416 1.50 2 1.56
8 0.878 0.669 0.985- 427 1.48 416 1.50 1 1.56
9 0.939 0.290 0.904- 10 1.40 12 1.42 428 1.55
10 0.991 0.278 0.969- 250 1.09 9 1.40 11 1.43
11 0.030 0.202 0.979- 249 1.09 10 1.43 14 1.43
12 0.928 0.226 0.847- 251 1.09 13 1.42 9 1.42
13 0.965 0.150 0.859- 252 1.07 14 1.40 12 1.42
14 0.017 0.138 0.924- 13 1.40 11 1.43 15 1.63
15 0.065 0.054 0.938- 28 1.51 29 1.55 16 1.63 14 1.63
16 0.053 0.983 0.871- 19 1.41 17 1.43 15 1.63
17 0.080 0.904 0.891- 254 1.09 18 1.43 16 1.43
18 0.059 0.837 0.842- 253 1.09 21 1.40 17 1.43
19 0.014 0.995 0.797- 255 1.07 16 1.41 20 1.43
20 0.993 0.927 0.748- 256 1.09 21 1.43 19 1.43
21 0.011 0.847 0.775- 18 1.40 20 1.43 429 1.56
22 0.033 0.705 0.704- 23 1.44 25 1.45 429 1.56
23 0.119 0.709 0.714- 258 1.08 22 1.44 24 1.45
24 0.170 0.647 0.680- 257 1.09 27 1.40 23 1.45
25 0.999 0.634 0.666- 259 1.09 26 1.40 22 1.45
26 0.051 0.577 0.633- 27 1.37 25 1.40 30 1.57
27 0.132 0.584 0.637- 26 1.37 24 1.40 31 1.57
28 0.036 0.019 0.016- 260 1.08 262 1.09 261 1.09 15 1.51 463 1.72
29 0.155 0.073 0.946- 265 1.09 263 1.09 264 1.09 15 1.55
30 0.028 0.499 0.586- 431 1.50 417 1.52 26 1.57
31 0.173 0.514 0.590- 430 1.50 417 1.52 27 1.57
32 0.116 0.388 0.499- 33 1.40 35 1.41 417 1.56
33 0.192 0.370 0.467- 267 1.09 32 1.40 34 1.42
34 0.201 0.305 0.413- 266 1.09 37 1.40 33 1.42
35 0.050 0.341 0.477- 268 1.08 32 1.41 36 1.42
36 0.059 0.275 0.424- 269 1.09 37 1.40 35 1.42
37 0.135 0.258 0.392- 34 1.40 36 1.40 432 1.53
38 0.223 0.145 0.347- 41 1.40 39 1.40 432 1.51
39 0.293 0.169 0.306- 271 1.09 38 1.40 40 1.41
40 0.368 0.135 0.326- 270 1.09 43 1.39 39 1.41
41 0.228 0.081 0.402- 272 1.09 38 1.40 42 1.40
42 0.302 0.045 0.418- 273 1.06 43 1.39 41 1.40
43 0.373 0.077 0.386- 40 1.39 42 1.39 433 1.52
44 0.492 0.109 0.470- 47 1.40 45 1.41 433 1.53
45 0.566 0.092 0.507- 275 1.09 46 1.41 44 1.41
46 0.601 0.150 0.558- 274 1.09 49 1.40 45 1.41
47 0.454 0.182 0.484- 276 1.08 44 1.40 48 1.41
48 0.489 0.240 0.535- 277 1.09 49 1.40 47 1.41
49 0.563 0.223 0.572- 278 1.09 48 1.40 46 1.40
50 0.422 0.846 0.604- 51 1.36 53 1.37 57 1.55
51 0.368 0.894 0.568- 50 1.36 52 1.40 56 1.59 155 1.61
52 0.330 0.872 0.496- 280 1.08 51 1.40 55 1.45 148 1.80
53 0.443 0.772 0.574- 281 1.06 50 1.37 54 1.44
54 0.402 0.741 0.504- 55 1.44 53 1.44 436 1.56
55 0.347 0.793 0.463- 282 1.09 54 1.44 52 1.45
56 0.359 0.974 0.619- 418 1.50 434 1.51 51 1.59 155 1.65 451 1.69 422 1.70
57 0.454 0.886 0.682- 435 1.50 418 1.50 50 1.55
58 0.412 0.641 0.383- 59 1.39 61 1.44 436 1.55
59 0.448 0.694 0.331- 284 1.09 58 1.39 60 1.41
60 0.443 0.682 0.247- 283 1.09 59 1.41 63 1.43
61 0.371 0.572 0.352- 285 1.09 58 1.44 62 1.44
62 0.366 0.559 0.267- 286 1.09 63 1.40 61 1.44
63 0.401 0.614 0.214- 62 1.40 60 1.43 64 1.60
64 0.397 0.608 0.118- 78 1.53 77 1.54 63 1.60 65 1.62
65 0.348 0.532 0.081- 68 1.40 66 1.44 64 1.62
66 0.386 0.480 0.022- 288 1.09 65 1.44 67 1.46
67 0.340 0.418 0.981- 287 1.09 70 1.42 66 1.46
68 0.268 0.518 0.101- 289 1.09 65 1.40 69 1.43
69 0.222 0.458 0.060- 290 1.09 68 1.43 70 1.44 118 1.84
70 0.258 0.406 0.001- 67 1.42 69 1.44 437 1.60 118 1.65
71 0.204 0.321 0.869- 72 1.44 74 1.46 437 1.59
72 0.168 0.378 0.815- 292 1.09 71 1.44 73 1.45
73 0.145 0.354 0.735- 291 1.09 76 1.41 72 1.45
74 0.228 0.243 0.837- 293 1.08 75 1.42 71 1.46
75 0.203 0.221 0.758- 76 1.37 74 1.42 79 1.59
76 0.160 0.273 0.711- 75 1.37 73 1.41 80 1.58
77 0.484 0.608 0.087- 295 1.09 296 1.09 294 1.09 64 1.54
78 0.355 0.684 0.090- 299 1.09 298 1.09 297 1.09 64 1.53
79 0.215 0.138 0.712- 439 1.50 419 1.55 75 1.59 244 1.79
80 0.131 0.229 0.632- 438 1.50 419 1.54 76 1.58
81 0.132 0.069 0.575- 82 1.41 84 1.45 419 1.64 243 1.78
82 0.079 0.089 0.513- 301 1.09 81 1.41 83 1.43
83 0.050 0.028 0.459- 300 1.09 86 1.39 82 1.43 230 1.79
84 0.155 0.985 0.585- 302 1.10 85 1.42 81 1.45
85 0.126 0.927 0.529- 303 1.08 86 1.40 84 1.42
86 0.076 0.949 0.466- 83 1.39 85 1.40 440 1.53
87 0.024 0.922 0.325- 88 1.40 90 1.41 440 1.52
88 0.960 0.976 0.321- 305 1.09 87 1.40 89 1.41
89 0.938 0.010 0.246- 304 1.09 92 1.40 88 1.41 232 1.68
90 0.066 0.901 0.254- 306 1.09 91 1.41 87 1.41
91 0.044 0.935 0.180- 307 1.09 92 1.41 90 1.41
92 0.981 0.992 0.177- 89 1.40 91 1.41 441 1.52 231 1.62
93 0.964 0.124 0.105- 94 1.40 96 1.42 441 1.54
94 0.914 0.171 0.056- 309 1.09 93 1.40 95 1.40
95 0.911 0.254 0.069- 308 1.06 98 1.38 94 1.40
96 0.014 0.162 0.162- 310 1.06 97 1.36 93 1.42
97 0.004 0.242 0.179- 311 1.09 96 1.36 98 1.39
98 0.953 0.288 0.132- 312 1.09 95 1.38 97 1.39
99 0.803 0.376 0.688- 100 1.37 102 1.39 106 1.56
100 0.742 0.373 0.633- 99 1.37 101 1.41 105 1.56 201 1.70 202 1.71 205 1.80
101 0.661 0.366 0.656- 314 1.09 100 1.41 104 1.44 205 1.52
102 0.788 0.377 0.770- 315 1.09 99 1.39 103 1.44
103 0.706 0.374 0.798- 102 1.44 104 1.44 444 1.54
104 0.642 0.367 0.740- 316 1.09 101 1.44 103 1.44
105 0.779 0.377 0.547- 442 1.48 420 1.49 100 1.56 201 1.57 460 1.78
106 0.885 0.379 0.644- 443 1.50 420 1.50 99 1.56
107 0.611 0.340 0.917- 108 1.40 110 1.42 444 1.54
108 0.577 0.276 0.875- 318 1.09 107 1.40 109 1.42
109 0.509 0.235 0.907- 317 1.09 108 1.42 112 1.43
110 0.575 0.365 0.990- 319 1.09 107 1.42 111 1.43
111 0.507 0.324 0.023- 320 1.09 112 1.40 110 1.43
112 0.475 0.258 0.982- 111 1.40 109 1.43 113 1.60
113 0.403 0.206 0.018- 127 1.53 126 1.54 112 1.60 114 1.62
114 0.337 0.258 0.067- 117 1.39 115 1.43 113 1.62
115 0.337 0.261 0.153- 322 1.09 114 1.43 116 1.45
116 0.279 0.310 0.196- 321 1.09 119 1.42 115 1.45
117 0.277 0.300 0.026- 323 1.09 114 1.39 118 1.46 437 1.71
118 0.218 0.348 0.069- 324 1.09 119 1.43 117 1.46 70 1.65 437 1.79 69 1.84
119 0.224 0.358 0.154- 116 1.42 118 1.43 445 1.60
120 0.088 0.400 0.241- 121 1.43 123 1.47 445 1.59
121 0.031 0.348 0.202- 326 1.09 120 1.43 122 1.47
122 0.951 0.336 0.237- 325 1.09 125 1.40 121 1.47
123 0.064 0.438 0.317- 327 1.09 124 1.43 120 1.47
124 0.984 0.429 0.345- 125 1.37 123 1.43 128 1.59
125 0.930 0.381 0.305- 124 1.37 122 1.40 129 1.59
126 0.437 0.141 0.074- 330 1.09 329 1.09 328 1.09 113 1.54
127 0.362 0.165 0.947- 331 1.08 332 1.09 333 1.09 113 1.53
128 0.941 0.470 0.420- 447 1.50 421 1.55 124 1.59
129 0.845 0.385 0.348- 446 1.50 421 1.53 125 1.59
130 0.780 0.480 0.471- 133 1.41 131 1.43 421 1.59
131 0.698 0.459 0.454- 335 1.09 132 1.43 130 1.43 442 1.52
132 0.634 0.489 0.503- 334 1.09 135 1.41 131 1.43 460 1.69
133 0.796 0.533 0.534- 336 1.09 130 1.41 134 1.43
134 0.733 0.563 0.583- 337 1.09 135 1.42 133 1.43
135 0.652 0.541 0.568- 132 1.41 134 1.42 448 1.55
136 0.504 0.529 0.612- 137 1.40 139 1.43 448 1.54
137 0.459 0.540 0.542- 339 1.09 136 1.40 138 1.40
138 0.387 0.497 0.531- 338 1.09 137 1.40 141 1.40
139 0.474 0.476 0.672- 340 1.07 140 1.38 136 1.43
140 0.405 0.433 0.660- 341 1.09 141 1.38 139 1.38
141 0.363 0.441 0.589- 140 1.38 138 1.40 449 1.48
142 0.315 0.340 0.500- 143 1.40 145 1.40 449 1.49
143 0.285 0.263 0.489- 343 1.09 142 1.40 144 1.40
144 0.308 0.220 0.421- 342 1.08 143 1.40 147 1.41
145 0.367 0.374 0.444- 344 1.08 146 1.38 142 1.40
146 0.388 0.332 0.376- 345 1.09 145 1.38 147 1.38
147 0.358 0.256 0.363- 346 1.08 146 1.38 144 1.41
148 0.228 0.869 0.534- 149 1.37 151 1.39 155 1.55 52 1.80
149 0.204 0.816 0.592- 148 1.37 150 1.39 154 1.55
150 0.157 0.750 0.574- 348 1.08 149 1.39 153 1.43
151 0.207 0.860 0.453- 349 1.09 148 1.39 152 1.43
152 0.160 0.792 0.432- 151 1.43 153 1.44 452 1.52
153 0.134 0.737 0.493- 350 1.09 150 1.43 152 1.44
154 0.237 0.844 0.675- 450 1.50 422 1.50 149 1.55
155 0.280 0.936 0.572- 451 1.50 422 1.51 148 1.55 51 1.61 56 1.65
156 0.065 0.725 0.333- 157 1.40 159 1.41 452 1.52
157 0.003 0.722 0.390- 352 1.09 156 1.40 158 1.41
158 0.935 0.674 0.375- 351 1.09 157 1.41 161 1.42
159 0.060 0.677 0.263- 353 1.09 156 1.41 160 1.41
160 0.992 0.629 0.249- 354 1.09 161 1.39 159 1.41
161 0.929 0.628 0.304- 160 1.39 158 1.42 162 1.56
162 0.851 0.578 0.289- 176 1.50 175 1.54 161 1.56 163 1.57
163 0.852 0.531 0.207- 164 1.41 166 1.41 162 1.57
164 0.781 0.526 0.161- 356 1.09 163 1.41 165 1.42
165 0.778 0.480 0.090- 355 1.09 168 1.40 164 1.42
166 0.921 0.491 0.180- 357 1.09 163 1.41 167 1.42
167 0.919 0.445 0.109- 358 1.09 168 1.42 166 1.42
168 0.847 0.439 0.063- 165 1.40 167 1.42 453 1.55
169 0.807 0.306 0.986- 172 1.43 170 1.45 453 1.56
170 0.765 0.274 0.056- 360 1.09 169 1.45 171 1.46
171 0.731 0.194 0.053- 359 1.09 174 1.41 170 1.46
172 0.814 0.257 0.916- 361 1.08 173 1.39 169 1.43
173 0.780 0.180 0.916- 174 1.37 172 1.39 177 1.56
174 0.739 0.150 0.981- 173 1.37 171 1.41 178 1.58
175 0.778 0.635 0.294- 364 1.09 363 1.09 362 1.09 162 1.54
176 0.844 0.517 0.354- 365 1.08 366 1.09 367 1.09 162 1.50 421 1.58
177 0.782 0.118 0.847- 455 1.50 423 1.51 173 1.56
178 0.707 0.063 0.959- 454 1.50 423 1.54 174 1.58
179 0.716 0.970 0.819- 182 1.41 180 1.41 423 1.57
180 0.664 0.908 0.844- 369 1.09 179 1.41 181 1.43
181 0.650 0.841 0.793- 368 1.07 184 1.42 180 1.43
182 0.752 0.965 0.742- 370 1.09 179 1.41 183 1.42
183 0.740 0.897 0.693- 371 1.09 184 1.41 182 1.42
184 0.691 0.834 0.719- 183 1.41 181 1.42 456 1.56
185 0.602 0.715 0.675- 186 1.37 188 1.41 456 1.52
186 0.569 0.708 0.750- 373 1.06 185 1.37 187 1.40
187 0.488 0.685 0.759- 372 1.07 190 1.39 186 1.40
188 0.560 0.685 0.608- 374 1.09 185 1.41 189 1.42
189 0.480 0.658 0.617- 375 1.09 190 1.40 188 1.42
190 0.443 0.664 0.692- 187 1.39 189 1.40 457 1.51
191 0.327 0.658 0.787- 192 1.40 194 1.41 457 1.52
192 0.268 0.607 0.820- 377 1.09 191 1.40 193 1.40
193 0.243 0.617 0.899- 376 1.09 196 1.39 192 1.40
194 0.360 0.719 0.836- 378 1.09 191 1.41 195 1.43 216 1.77
195 0.336 0.726 0.917- 379 1.07 196 1.39 194 1.43
196 0.277 0.676 0.948- 380 1.09 195 1.39 193 1.39
197 0.738 0.205 0.474- 198 1.37 200 1.37 204 1.55
198 0.750 0.160 0.542- 197 1.37 199 1.39 203 1.55
199 0.740 0.191 0.618- 382 1.09 198 1.39 202 1.44
200 0.713 0.284 0.477- 383 1.09 197 1.37 201 1.44 442 1.59
201 0.703 0.322 0.554- 200 1.44 202 1.47 105 1.57 460 1.58 100 1.70 442 1.75
202 0.716 0.274 0.626- 384 1.09 199 1.44 201 1.47 100 1.71
203 0.776 0.074 0.517- 458 1.50 424 1.51 198 1.55
204 0.755 0.154 0.398- 459 1.50 424 1.50 197 1.55
205 0.672 0.455 0.639- 208 1.39 206 1.40 101 1.52 460 1.56 100 1.80
206 0.741 0.480 0.681- 386 1.09 205 1.40 207 1.42
207 0.733 0.522 0.755- 385 1.09 210 1.42 206 1.42
208 0.596 0.470 0.671- 387 1.08 205 1.39 209 1.45
209 0.588 0.516 0.745- 388 1.09 210 1.39 208 1.45
210 0.656 0.539 0.787- 209 1.39 207 1.42 211 1.59
211 0.649 0.583 0.872- 224 1.51 225 1.54 210 1.59 212 1.59
212 0.577 0.645 0.881- 215 1.40 213 1.42 211 1.59
213 0.593 0.729 0.887- 390 1.09 214 1.42 212 1.42
214 0.530 0.786 0.896- 389 1.09 217 1.40 213 1.42
215 0.497 0.618 0.887- 391 1.09 212 1.40 216 1.43
216 0.433 0.675 0.898- 392 1.09 215 1.43 217 1.46 194 1.77
217 0.450 0.761 0.899- 214 1.40 216 1.46 461 1.58
218 0.351 0.850 0.988- 219 1.44 221 1.45 461 1.57
219 0.386 0.815 0.059- 394 1.09 218 1.44 220 1.45
220 0.354 0.835 0.137- 393 1.09 223 1.40 219 1.45
221 0.286 0.907 0.996- 395 1.09 222 1.41 218 1.45
222 0.257 0.923 0.074- 223 1.37 221 1.41 226 1.57
223 0.289 0.889 0.141- 222 1.37 220 1.40 227 1.57
224 0.726 0.630 0.885- 397 1.08 396 1.09 398 1.09 211 1.51
225 0.642 0.519 0.938- 400 1.09 399 1.09 401 1.09 211 1.54
226 0.186 0.980 0.099- 463 1.49 425 1.53 222 1.57
227 0.244 0.921 0.218- 462 1.50 425 1.52 223 1.57
228 0.117 0.024 0.243- 231 1.38 229 1.40 425 1.57
229 0.131 0.038 0.325- 403 1.09 228 1.40 230 1.43
230 0.075 0.085 0.371- 402 1.07 233 1.41 229 1.43 83 1.79
231 0.048 0.055 0.208- 404 1.08 228 1.38 232 1.42 92 1.62
232 0.990 0.096 0.255- 405 1.09 233 1.40 231 1.42 89 1.68
233 0.002 0.109 0.337- 232 1.40 230 1.41 464 1.56
234 0.946 0.153 0.477- 235 1.40 237 1.42 464 1.54
235 0.960 0.081 0.520- 407 1.09 234 1.40 236 1.41
236 0.973 0.084 0.604- 406 1.09 239 1.41 235 1.41
237 0.941 0.226 0.520- 408 1.09 238 1.41 234 1.42
238 0.953 0.228 0.604- 409 1.09 239 1.40 237 1.41
239 0.971 0.158 0.645- 238 1.40 236 1.41 465 1.52
240 0.064 0.111 0.743- 243 1.33 241 1.39 465 1.49
241 0.093 0.086 0.817- 411 1.03 240 1.39 242 1.39
242 0.158 0.033 0.820- 410 1.08 245 1.37 241 1.39
243 0.101 0.090 0.676- 412 1.09 240 1.33 244 1.40 419 1.47 81 1.78
244 0.172 0.045 0.679- 413 1.09 245 1.39 243 1.40 419 1.77 79 1.79
245 0.197 0.011 0.751- 414 1.09 242 1.37 244 1.39 439 1.50
246 0.110 0.527 0.002- 3 1.09
247 0.818 0.515 0.923- 4 1.09
248 0.052 0.396 0.946- 6 1.09
249 0.070 0.193 0.030- 11 1.09
250 0.000 0.326 0.013- 10 1.09
251 0.891 0.236 0.795- 12 1.09
252 0.953 0.102 0.817- 13 1.07
253 0.081 0.777 0.858- 18 1.09
254 0.117 0.896 0.944- 17 1.09
255 1.000 0.054 0.776- 19 1.07
256 0.962 0.936 0.691- 20 1.09
257 0.235 0.648 0.687- 24 1.09
258 0.145 0.758 0.747- 23 1.08
259 0.934 0.626 0.663- 25 1.09
260 0.045 0.062 0.064- 28 1.08
261 0.069 0.964 0.030- 28 1.09
262 0.972 0.004 0.011- 28 1.09
263 0.178 0.099 0.891- 29 1.09
264 0.189 0.019 0.960- 29 1.09
265 0.164 0.117 0.995- 29 1.09
266 0.260 0.292 0.387- 34 1.09
267 0.244 0.406 0.484- 33 1.09
268 0.991 0.354 0.502- 35 1.08
269 0.008 0.238 0.408- 36 1.09
270 0.422 0.154 0.295- 40 1.09
271 0.289 0.213 0.258- 39 1.09
272 0.174 0.060 0.432- 41 1.09
273 0.305 0.992 0.452- 42 1.06
274 0.659 0.137 0.587- 46 1.09
275 0.596 0.035 0.497- 45 1.09
276 0.397 0.195 0.456- 47 1.08
277 0.459 0.297 0.546- 48 1.09
278 0.591 0.268 0.611- 49 1.09
279 0.935 0.786 0.032- 416 1.07
280 0.289 0.912 0.466- 52 1.08
281 0.490 0.739 0.602- 53 1.06
282 0.317 0.773 0.408- 55 1.09
283 0.472 0.724 0.206- 60 1.09
284 0.480 0.746 0.354- 59 1.09
285 0.343 0.529 0.393- 61 1.09
286 0.335 0.506 0.243- 62 1.09
287 0.369 0.381 0.936- 67 1.09
288 0.450 0.488 0.008- 66 1.09
289 0.239 0.554 0.147- 68 1.09
290 0.159 0.451 0.075- 69 1.09
291 0.118 0.396 0.693- 73 1.09
292 0.159 0.440 0.835- 72 1.09
293 0.264 0.202 0.872- 74 1.08
294 0.515 0.661 0.111- 77 1.09
295 0.483 0.611 0.021- 77 1.09
296 0.514 0.554 0.106- 77 1.09
297 0.293 0.684 0.111- 78 1.09
298 0.356 0.687 0.025- 78 1.09
299 0.386 0.736 0.114- 78 1.09
300 0.007 0.044 0.412- 83 1.09
301 0.058 0.150 0.506- 82 1.09
302 0.194 0.965 0.634- 84 1.10
303 0.141 0.865 0.537- 85 1.08
304 0.886 0.050 0.243- 89 1.09
305 0.928 0.992 0.375- 88 1.09
306 0.115 0.857 0.257- 90 1.09
307 0.075 0.918 0.125- 91 1.09
308 0.877 0.291 0.030- 95 1.06
309 0.878 0.144 0.009- 94 1.09
310 0.062 0.131 0.190- 96 1.06
311 0.035 0.267 0.230- 97 1.09
312 0.946 0.352 0.145- 98 1.09
313 0.422 0.010 0.736- 418 1.07
314 0.614 0.360 0.610- 101 1.09
315 0.838 0.379 0.813- 102 1.09
316 0.580 0.362 0.760- 104 1.09
317 0.482 0.186 0.873- 109 1.09
318 0.602 0.258 0.817- 108 1.09
319 0.600 0.417 0.022- 110 1.09
320 0.481 0.344 0.079- 111 1.09
321 0.279 0.310 0.262- 116 1.09
322 0.380 0.225 0.186- 115 1.09
323 0.276 0.296 0.960- 117 1.09
324 0.168 0.375 0.036- 118 1.09
325 0.909 0.294 0.211- 122 1.09
326 0.048 0.317 0.147- 121 1.09
327 0.107 0.473 0.351- 123 1.09
328 0.481 0.106 0.041- 126 1.09
329 0.389 0.102 0.095- 126 1.09
330 0.466 0.169 0.125- 126 1.09
331 0.339 0.211 0.906- 127 1.08
332 0.313 0.128 0.968- 127 1.09
333 0.406 0.128 0.915- 127 1.09
334 0.573 0.472 0.491- 132 1.09
335 0.684 0.420 0.403- 131 1.09
336 0.858 0.551 0.546- 133 1.09
337 0.746 0.604 0.632- 134 1.09
338 0.350 0.508 0.479- 138 1.09
339 0.479 0.582 0.496- 137 1.09
340 0.507 0.469 0.728- 139 1.07
341 0.382 0.393 0.706- 140 1.09
342 0.287 0.159 0.412- 144 1.08
343 0.244 0.236 0.533- 143 1.09
344 0.392 0.433 0.455- 145 1.08
345 0.429 0.359 0.332- 146 1.09
346 0.373 0.224 0.308- 147 1.08
347 0.910 0.383 0.508- 420 1.07
348 0.137 0.710 0.621- 150 1.08
349 0.225 0.904 0.408- 151 1.09
350 0.098 0.684 0.477- 153 1.09
351 0.886 0.673 0.419- 158 1.09
352 0.008 0.758 0.445- 157 1.09
353 0.109 0.676 0.220- 159 1.09
354 0.988 0.593 0.194- 160 1.09
355 0.723 0.476 0.055- 165 1.09
356 0.727 0.559 0.181- 164 1.09
357 0.977 0.495 0.215- 166 1.09
358 0.973 0.414 0.088- 167 1.09
359 0.699 0.168 0.104- 171 1.09
360 0.760 0.310 0.111- 170 1.09
361 0.844 0.279 0.863- 172 1.08
362 0.778 0.664 0.352- 175 1.09
363 0.723 0.600 0.286- 175 1.09
364 0.783 0.680 0.246- 175 1.09
365 0.893 0.474 0.347- 176 1.08
366 0.787 0.485 0.348- 176 1.09
367 0.846 0.546 0.412- 176 1.09
368 0.607 0.797 0.811- 181 1.07
369 0.635 0.912 0.903- 180 1.09
370 0.790 0.014 0.721- 182 1.09
371 0.768 0.894 0.634- 183 1.09
372 0.462 0.685 0.817- 187 1.07
373 0.605 0.719 0.801- 186 1.06
374 0.589 0.683 0.549- 188 1.09
375 0.447 0.634 0.566- 189 1.09
376 0.196 0.578 0.924- 193 1.09
377 0.242 0.560 0.783- 192 1.09
378 0.404 0.761 0.810- 194 1.09
379 0.365 0.769 0.957- 195 1.07
380 0.257 0.683 0.010- 196 1.09
381 0.315 0.954 0.705- 422 1.07
382 0.749 0.154 0.671- 199 1.09
383 0.701 0.316 0.421- 200 1.09
384 0.709 0.300 0.686- 202 1.09
385 0.786 0.540 0.787- 207 1.09
386 0.800 0.468 0.656- 206 1.09
387 0.545 0.447 0.640- 208 1.08
388 0.528 0.533 0.767- 209 1.09
389 0.545 0.849 0.901- 214 1.09
390 0.655 0.749 0.884- 213 1.09
391 0.484 0.554 0.883- 215 1.09
392 0.373 0.652 0.906- 216 1.09
393 0.378 0.809 0.192- 220 1.09
394 0.437 0.774 0.054- 219 1.09
395 0.260 0.936 0.944- 221 1.09
396 0.777 0.589 0.883- 224 1.09
397 0.723 0.658 0.943- 224 1.08
398 0.732 0.676 0.838- 224 1.09
399 0.587 0.485 0.929- 225 1.09
400 0.641 0.549 0.996- 225 1.09
401 0.694 0.479 0.934- 225 1.09
402 0.090 0.103 0.430- 230 1.07
403 0.184 0.013 0.353- 229 1.09
404 0.039 0.048 0.144- 231 1.08
405 0.935 0.119 0.226- 232 1.09
406 0.985 0.029 0.637- 236 1.09
407 0.961 0.024 0.489- 235 1.09
408 0.927 0.281 0.487- 237 1.09
409 0.947 0.285 0.636- 238 1.09
410 0.177 0.007 0.877- 242 1.08
411 0.069 0.109 0.869- 241 1.03
412 0.075 0.107 0.619- 243 1.09
413 0.210 0.040 0.625- 244 1.09
414 0.246 0.969 0.753- 245 1.09
415 0.794 0.022 0.390- 424 1.07
416 0.942 0.724 0.016- 279 1.07 8 1.50 7 1.50
417 0.106 0.463 0.555- 31 1.52 30 1.52 32 1.56
418 0.414 0.967 0.689- 313 1.07 56 1.50 57 1.50
419 0.161 0.142 0.636- 243 1.47 80 1.54 79 1.55 81 1.64 244 1.77
420 0.868 0.380 0.555- 347 1.07 105 1.49 106 1.50
421 0.851 0.446 0.417- 129 1.53 128 1.55 176 1.58 130 1.59
422 0.284 0.919 0.661- 381 1.07 154 1.50 155 1.51 56 1.70
423 0.733 0.046 0.872- 177 1.51 178 1.54 179 1.57
424 0.779 0.072 0.427- 415 1.07 204 1.50 203 1.51
425 0.180 0.978 0.190- 227 1.52 226 1.53 228 1.57
426 0.098 0.704 0.047- 7 1.50
427 0.792 0.692 0.972- 8 1.48
428 0.892 0.369 0.892- 5 1.55 9 1.55 453 1.75
429 0.975 0.774 0.728- 22 1.56 21 1.56
430 0.261 0.501 0.579- 31 1.50
431 0.945 0.467 0.571- 30 1.50
432 0.145 0.187 0.333- 38 1.51 37 1.53
433 0.454 0.047 0.414- 43 1.52 44 1.53
434 0.304 0.045 0.602- 451 1.42 56 1.51
435 0.514 0.852 0.739- 57 1.50
436 0.419 0.654 0.475- 58 1.55 54 1.56
437 0.205 0.336 0.963- 71 1.59 70 1.60 117 1.71 118 1.79
438 0.081 0.265 0.567- 80 1.50
439 0.265 0.069 0.740- 79 1.50 245 1.50
440 0.049 0.886 0.405- 87 1.52 86 1.53
441 0.961 0.032 0.097- 92 1.52 93 1.54
442 0.734 0.377 0.470- 105 1.48 131 1.52 200 1.59 201 1.75
443 0.967 0.382 0.682- 106 1.50
444 0.689 0.381 0.889- 103 1.54 107 1.54
445 0.171 0.424 0.200- 120 1.59 119 1.60
446 0.770 0.340 0.324- 129 1.50
447 0.979 0.526 0.479- 128 1.50
448 0.584 0.574 0.623- 136 1.54 135 1.55
449 0.293 0.388 0.572- 141 1.48 142 1.49
450 0.224 0.803 0.754- 154 1.50
451 0.321 0.004 0.530- 434 1.42 155 1.50 56 1.69
452 0.137 0.780 0.344- 152 1.52 156 1.52
453 0.845 0.392 0.984- 168 1.55 169 1.56 428 1.75
454 0.659 0.008 0.013- 178 1.50
455 0.823 0.128 0.767- 177 1.50
456 0.683 0.757 0.665- 185 1.52 184 1.56
457 0.355 0.645 0.701- 190 1.51 191 1.52
458 0.795 0.006 0.573- 203 1.50
459 0.749 0.182 0.313- 204 1.50
460 0.679 0.413 0.555- 205 1.56 201 1.58 132 1.69 105 1.78
461 0.381 0.826 0.902- 218 1.57 217 1.58
462 0.261 0.897 0.303- 227 1.50
463 0.135 0.028 0.043- 226 1.49 28 1.72
464 0.934 0.152 0.385- 234 1.54 233 1.56
465 0.989 0.159 0.734- 240 1.49 239 1.52
LATTYP: Found a simple cubic cell.
ALAT = 16.6536351600
Lattice vectors:
A1 = ( 16.6536351600, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 16.6536351600, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.6536351600)
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 : 4618.7785
direct lattice vectors reciprocal lattice vectors
16.653635160 0.000000000 0.000000000 0.060046950 0.000000000 0.000000000
0.000000000 16.653635160 0.000000000 0.000000000 0.060046950 0.000000000
0.000000000 0.000000000 16.653635160 0.000000000 0.000000000 0.060046950
length of vectors
16.653635160 16.653635160 16.653635160 0.060046950 0.060046950 0.060046950
position of ions in fractional coordinates (direct lattice)
0.917098130 0.585841460 0.969109520
0.996612070 0.589048620 0.989670920
0.046955450 0.522729470 0.983462690
0.881522050 0.516272500 0.938776650
0.930697400 0.445590540 0.928617750
0.014125620 0.448821910 0.952158460
0.017691220 0.675216880 0.019707860
0.877600590 0.669399710 0.984937690
0.939452370 0.289635410 0.903753310
0.990688480 0.277544850 0.969162800
0.029978810 0.202088150 0.979203400
0.928161030 0.226326790 0.847372060
0.965326110 0.150353030 0.858631290
0.017227680 0.138029520 0.923601250
0.064727780 0.053657810 0.937744480
0.052897530 0.983375970 0.870851590
0.080082200 0.904405890 0.890805930
0.059248080 0.836758820 0.842343030
0.013638010 0.994833450 0.796598290
0.992557520 0.926608570 0.748387260
0.010672870 0.847020170 0.774780620
0.033022560 0.704627460 0.703801110
0.118916520 0.709091140 0.714170660
0.169508020 0.646771750 0.679831630
0.999027470 0.634384310 0.665836800
0.050653280 0.576929950 0.633317500
0.132456730 0.584353170 0.637377340
0.035655820 0.018712490 0.016498560
0.155428500 0.073312080 0.946421550
0.028073380 0.498726470 0.585959890
0.172885790 0.514210040 0.589545740
0.116051940 0.388465340 0.498582010
0.191959270 0.369909860 0.466942580
0.201365920 0.304965890 0.412929310
0.049591280 0.340732630 0.477385500
0.059211880 0.275109340 0.424096980
0.135028600 0.257501330 0.391575230
0.223471600 0.144500880 0.346770050
0.292906730 0.168689150 0.305637600
0.368047980 0.134954490 0.325900510
0.228135470 0.081188820 0.401539420
0.302272160 0.045086120 0.417505150
0.372791120 0.077026050 0.385591880
0.492107790 0.108528840 0.469875500
0.566106150 0.092190930 0.507433470
0.601383940 0.149732870 0.558192070
0.453763350 0.182232960 0.484088490
0.489321400 0.239512330 0.534898050
0.563015140 0.223218920 0.571710700
0.422001410 0.845774350 0.604305810
0.367956570 0.894483480 0.567570700
0.329857130 0.871867500 0.495785680
0.443054020 0.771993880 0.574380390
0.402269130 0.741302760 0.504256320
0.346642450 0.792978300 0.463292490
0.358589330 0.974425140 0.618729070
0.454070820 0.886308240 0.681858300
0.412427800 0.640720620 0.383293760
0.448077410 0.694312640 0.330520550
0.443169890 0.681568620 0.246691110
0.370885670 0.571908280 0.351808510
0.365703170 0.558877660 0.266552340
0.400995910 0.614431610 0.214029200
0.396707410 0.607661240 0.118344500
0.348418580 0.531672800 0.080903970
0.386091920 0.480406250 0.022041080
0.340277210 0.418142820 0.981234440
0.267804790 0.518303240 0.100511860
0.222316910 0.457712120 0.059998880
0.258267020 0.406437780 0.000604430
0.204022600 0.320745090 0.868994890
0.168358840 0.378361230 0.815111680
0.145389320 0.353504860 0.734699950
0.228413150 0.242642380 0.836884440
0.203488670 0.221494560 0.757844000
0.159734110 0.273251400 0.711266290
0.483670060 0.608377700 0.086582690
0.354765440 0.684188780 0.090034580
0.214912860 0.138431380 0.711734510
0.131397620 0.229248080 0.632143930
0.132391400 0.069109410 0.575449500
0.078654180 0.088588960 0.513211080
0.050022480 0.028406190 0.458921560
0.155050720 0.985323060 0.584658710
0.125835470 0.927200550 0.529104470
0.075922410 0.949434540 0.465514250
0.024412820 0.922165120 0.324814760
0.960151010 0.976306710 0.320579430
0.937585600 0.009899750 0.246253100
0.065860020 0.900791870 0.254077840
0.043889060 0.935204490 0.180067490
0.981186630 0.991570880 0.176579860
0.963979330 0.123801470 0.104707490
0.914370270 0.171136900 0.056439120
0.911199220 0.254069270 0.069049180
0.013983870 0.162153720 0.161795920
0.003829540 0.241551690 0.178865870
0.952982180 0.288479500 0.131898110
0.802924750 0.376071870 0.688292150
0.742373490 0.373001350 0.633102110
0.661252730 0.366032370 0.655573680
0.788424080 0.376653110 0.770238920
0.706321210 0.374368380 0.797891110
0.642339000 0.366960010 0.739771100
0.778864110 0.376896840 0.546998700
0.885324120 0.379483420 0.644025000
0.611183490 0.339607160 0.917271420
0.576739690 0.276068280 0.874581900
0.508891870 0.234990300 0.906660020
0.575133390 0.365330180 0.990441740
0.507323830 0.324156830 0.022855120
0.475358660 0.257801210 0.982396600
0.402824550 0.206383180 0.018371070
0.336721320 0.258167950 0.067418230
0.336822700 0.260531850 0.153116130
0.279478270 0.309736640 0.196402120
0.277276260 0.299877600 0.025929250
0.217686490 0.347747050 0.069068180
0.223507570 0.357814960 0.154230210
0.087638440 0.400297290 0.240674350
0.031485790 0.347637240 0.202274460
0.951004390 0.336239430 0.237186290
0.064167160 0.438383310 0.316690130
0.983724710 0.428695090 0.344621610
0.929691660 0.380529770 0.305363520
0.437333970 0.141217500 0.073966460
0.361837500 0.165042600 0.946998440
0.940992530 0.469833010 0.419659390
0.844760370 0.384912580 0.348135560
0.779886720 0.479593550 0.470696120
0.698095380 0.458960630 0.453983390
0.634492820 0.488973130 0.503414690
0.796183220 0.532911080 0.534173910
0.732586870 0.563098160 0.582900260
0.651711950 0.540612590 0.568004960
0.503836950 0.529360410 0.611625950
0.458827330 0.540284440 0.541804960
0.387294920 0.497348720 0.531235580
0.474440150 0.476287350 0.672242250
0.404583510 0.432914350 0.659879270
0.363122900 0.440654020 0.588630310
0.314960910 0.340353660 0.500479450
0.285077170 0.262935070 0.488983540
0.307907950 0.219689880 0.420659600
0.367233830 0.374107290 0.444359440
0.388397180 0.332130270 0.375950280
0.358388850 0.255644490 0.363082980
0.228348500 0.869267340 0.533621050
0.203668970 0.816451320 0.591860640
0.156567410 0.750140430 0.574231260
0.206864130 0.860160230 0.453436270
0.159612860 0.792147570 0.431546530
0.134197100 0.736673160 0.492577800
0.236508410 0.843821990 0.674871860
0.280395390 0.935897720 0.572084490
0.065300160 0.724549570 0.332895020
0.003232500 0.722412720 0.389518440
0.934845740 0.674488060 0.375170690
0.060141770 0.676616210 0.263207910
0.991560180 0.628945070 0.248632210
0.928578250 0.628499630 0.303724610
0.850843350 0.577905400 0.288722990
0.851590870 0.531215050 0.206836970
0.780788080 0.526384540 0.161103100
0.778379800 0.480048630 0.089821420
0.921137300 0.491022780 0.180458700
0.919097480 0.444713300 0.108670990
0.847056360 0.439072180 0.063235530
0.806897550 0.305951770 0.986110260
0.765474280 0.274186730 0.055973500
0.730894540 0.193771600 0.052506930
0.813711600 0.256795350 0.916004250
0.780487940 0.180255320 0.916244700
0.739431210 0.149814370 0.980716820
0.778279620 0.634691120 0.293535940
0.844122300 0.516537920 0.353901230
0.781816440 0.118028580 0.846599130
0.706975940 0.063067480 0.959050070
0.715978910 0.970312610 0.818717950
0.664018640 0.908423740 0.844002400
0.649637430 0.840927380 0.792984980
0.751937760 0.965310430 0.742282820
0.739764230 0.897284250 0.692702700
0.690872090 0.833508160 0.718539390
0.602159480 0.715107640 0.674627510
0.568563320 0.708448250 0.749615620
0.488296880 0.685393600 0.758564170
0.559871070 0.685383290 0.607504140
0.479709730 0.658246350 0.617095130
0.442919120 0.663810690 0.692239450
0.327010170 0.657846700 0.787444750
0.268103370 0.607394500 0.819670790
0.242769300 0.616979720 0.899397790
0.360202140 0.719189120 0.835558110
0.336126390 0.726156710 0.917374850
0.276946590 0.676054380 0.947834750
0.737528970 0.205248550 0.473967360
0.749988670 0.160207680 0.541659710
0.739787030 0.191209630 0.618448080
0.712976250 0.283727980 0.476625590
0.702916560 0.321900120 0.553877240
0.716299980 0.273789990 0.626403650
0.775952570 0.074042090 0.517190720
0.754856690 0.154208610 0.398294000
0.672216490 0.454806880 0.638880980
0.740677460 0.480117200 0.680545240
0.732750210 0.521771370 0.754790200
0.596475170 0.470334580 0.671061640
0.587748660 0.516072230 0.744660880
0.655597450 0.539235660 0.787131220
0.649333800 0.583457860 0.871613380
0.576728480 0.645155600 0.880936530
0.593372160 0.728718350 0.886864210
0.530435040 0.785604820 0.896088920
0.497036500 0.618389460 0.886820460
0.433252440 0.674593600 0.898099510
0.450189530 0.760548890 0.899339640
0.351336100 0.849833810 0.987958720
0.386018530 0.815253870 0.059144720
0.353511430 0.835343380 0.137329280
0.285984550 0.906608890 0.996452620
0.256731150 0.923271290 0.073996480
0.289463630 0.889305410 0.141428880
0.726055920 0.630071680 0.884691910
0.642347130 0.519490890 0.937660540
0.186033350 0.980182270 0.098656270
0.244194370 0.920634490 0.218220020
0.116837250 0.024142980 0.242981090
0.130731410 0.037996340 0.324914560
0.075050810 0.084688940 0.370824930
0.047966730 0.054801520 0.207991770
0.989632410 0.096189370 0.254623030
0.001750700 0.109168920 0.336531380
0.946180250 0.152547420 0.477179180
0.960448140 0.081244130 0.519946990
0.973101100 0.083953750 0.603735860
0.940943790 0.226038420 0.519540470
0.952708480 0.228223850 0.603577410
0.970855600 0.157599060 0.645124750
0.063587640 0.110554110 0.743007340
0.093489450 0.086172880 0.816747080
0.157751000 0.032626100 0.820454630
0.101070690 0.089635560 0.675745140
0.172214600 0.045175960 0.678815890
0.196737030 0.011495160 0.751316640
0.109598560 0.526579830 0.001921120
0.818019890 0.515321050 0.923054920
0.052060420 0.396009890 0.946323160
0.070373730 0.193203380 0.029934950
0.000447860 0.325584000 0.012516080
0.890713570 0.236363210 0.794588230
0.952802070 0.102266090 0.817429880
0.081398320 0.777252370 0.858004940
0.117389410 0.895737200 0.943808880
0.999920510 0.054189340 0.775605290
0.962473630 0.935599540 0.690889180
0.234601730 0.648432760 0.686915130
0.145412200 0.758299360 0.747362130
0.934188120 0.626307590 0.662846230
0.044649720 0.062412500 0.063591880
0.069363640 0.964099220 0.030058070
0.972057470 0.004310580 0.011432060
0.177909920 0.098985790 0.890511400
0.188681310 0.018573350 0.960487060
0.163656970 0.116612740 0.994802600
0.259983610 0.292201590 0.387491990
0.243725790 0.405857410 0.483916580
0.990972730 0.354092910 0.501953250
0.007584030 0.238118920 0.408147640
0.422326630 0.153997880 0.294520340
0.288760090 0.212884330 0.257790930
0.174238190 0.060046900 0.432105600
0.304566350 0.991738900 0.452363410
0.658694620 0.137124610 0.587032640
0.596061390 0.034950750 0.497339260
0.396505320 0.195014030 0.455900720
0.459435880 0.296819450 0.545621000
0.590565350 0.267812470 0.611018520
0.935008910 0.786238590 0.031688120
0.289253410 0.912115610 0.465560630
0.489511000 0.739194110 0.602394720
0.317304650 0.772911230 0.408338950
0.472368190 0.723810260 0.206208000
0.480251240 0.746402310 0.353792030
0.343328190 0.529167440 0.392744360
0.334784800 0.506230990 0.243089270
0.369066450 0.380560740 0.935924670
0.449584260 0.488379150 0.008015840
0.239429820 0.554206130 0.147223990
0.158891980 0.450506450 0.074590910
0.117642480 0.395956980 0.693275540
0.158536230 0.440061370 0.834616090
0.264180410 0.201673550 0.872311000
0.515051430 0.660735910 0.110692980
0.483214630 0.611463570 0.021351750
0.514495340 0.553960800 0.105850230
0.292734120 0.684131680 0.111177400
0.355731080 0.686865710 0.024915430
0.386005690 0.735909540 0.114471590
0.006716450 0.044348370 0.412464340
0.058293870 0.150492010 0.506391430
0.193561050 0.965471790 0.634247520
0.141366600 0.864577520 0.536531530
0.885879820 0.049758550 0.242874870
0.927644820 0.992497680 0.374833710
0.114886280 0.857391140 0.256607900
0.075403470 0.917835830 0.125212710
0.877330150 0.291303370 0.029738470
0.878434830 0.143685520 0.009064090
0.061714180 0.131046920 0.190133700
0.034957190 0.267244650 0.230203940
0.945709570 0.352090100 0.144750630
0.422244470 0.009687570 0.736231200
0.614129700 0.360090340 0.610447730
0.837935310 0.378844650 0.812619750
0.580273720 0.362194170 0.759520420
0.482259540 0.185550280 0.873057640
0.601815590 0.257913110 0.816812260
0.599724770 0.417087870 0.022059350
0.480585220 0.344307860 0.079001950
0.279252510 0.309543230 0.261749680
0.380342540 0.224809020 0.186341950
0.276371150 0.296492010 0.960372050
0.168086490 0.375305950 0.036257760
0.908510440 0.293780780 0.210951760
0.048359350 0.316555880 0.147133470
0.107366160 0.473299720 0.351147250
0.481471850 0.105727490 0.040980800
0.389034460 0.102214700 0.094540750
0.466248200 0.169418060 0.125374870
0.338973280 0.210582700 0.906445890
0.312691870 0.127603350 0.968187430
0.405667340 0.128081840 0.915170170
0.572568550 0.471677250 0.491091080
0.683990530 0.420338200 0.402960540
0.857806490 0.551480380 0.545992390
0.746232920 0.604043850 0.632140300
0.350005840 0.508392170 0.478741150
0.479332010 0.581827160 0.495600550
0.506688210 0.468877520 0.727641950
0.382477770 0.392555140 0.706386630
0.287248590 0.158646340 0.412433310
0.244273550 0.236326180 0.532810540
0.391861020 0.433487480 0.454668470
0.428724750 0.359250390 0.332215850
0.373432050 0.224233990 0.308302320
0.910471810 0.382778350 0.507612750
0.137129310 0.709787240 0.620925170
0.225239280 0.904003810 0.408380630
0.098254950 0.684438990 0.476642040
0.886450070 0.672779200 0.419358400
0.007639670 0.757703990 0.444597180
0.109493870 0.676400100 0.220389730
0.987869540 0.592700560 0.194441100
0.723060910 0.476409030 0.055356120
0.727354580 0.558551150 0.180725380
0.976639880 0.495322580 0.215182720
0.973183660 0.413752620 0.088309050
0.699367630 0.168362370 0.104075820
0.760390100 0.310001150 0.110568750
0.844330560 0.279150830 0.863036170
0.777880510 0.664421210 0.351988830
0.723139530 0.600372860 0.286216850
0.782576660 0.679653890 0.246299000
0.893201390 0.474412260 0.347447380
0.787157560 0.484783940 0.347847890
0.846362980 0.545916660 0.412453110
0.606662870 0.796528440 0.810717040
0.634911310 0.911880880 0.902525180
0.789507440 0.014453720 0.721072140
0.768419680 0.894483120 0.633918110
0.461747460 0.684579690 0.816761140
0.604751670 0.719055470 0.801256400
0.588603160 0.683089440 0.548659630
0.447011420 0.633531480 0.566435330
0.196287070 0.578080350 0.923667570
0.241756050 0.560488520 0.782642880
0.403674080 0.761252950 0.810092700
0.364739720 0.768540560 0.956691340
0.257256880 0.682935020 0.009844300
0.315240120 0.953683570 0.705281230
0.749313290 0.153699780 0.671246180
0.700933800 0.316297150 0.420890070
0.709072380 0.299686890 0.685970580
0.786368060 0.540374160 0.787235610
0.800090060 0.468269540 0.655947470
0.544731440 0.446931100 0.640363110
0.528347890 0.533418000 0.766715920
0.544676320 0.849351850 0.900570530
0.655409330 0.749498250 0.884258900
0.483748830 0.554457040 0.882636590
0.372549170 0.652044240 0.905722650
0.378278930 0.808792790 0.191771810
0.436798910 0.774260540 0.054194190
0.260268780 0.936116390 0.943957290
0.777214960 0.589476230 0.882598030
0.722884580 0.658498920 0.942568510
0.732213680 0.675721470 0.838096280
0.587291200 0.485212920 0.929084520
0.641058390 0.548654470 0.996186350
0.693850200 0.479236840 0.934455610
0.090113720 0.102692690 0.430374660
0.183606230 0.012722760 0.353447560
0.039190320 0.048320260 0.144235920
0.935006950 0.118599970 0.226114390
0.984782990 0.028630700 0.636719750
0.961049690 0.023858590 0.488874810
0.927355230 0.281200150 0.487217190
0.947433310 0.284876540 0.635969780
0.176565140 0.007462570 0.877421860
0.069356930 0.109004380 0.869074620
0.074732770 0.107498560 0.618838740
0.209799850 0.039779080 0.625463440
0.245881480 0.968659750 0.753213050
0.794326150 0.021549330 0.389660950
0.941845140 0.724119150 0.015834910
0.106003160 0.462728760 0.554810570
0.413632720 0.966537470 0.689358040
0.160604170 0.141587170 0.636174580
0.867795910 0.380252180 0.555421030
0.851150330 0.445886100 0.416519730
0.284261110 0.918950760 0.660856910
0.733288970 0.045893840 0.872302030
0.778658790 0.071851050 0.426589800
0.179654330 0.978404880 0.190041290
0.098215070 0.704412470 0.047268900
0.792476710 0.691856110 0.971865690
0.892090340 0.369023750 0.892206430
0.974974670 0.773908270 0.728231330
0.261210880 0.500974060 0.578598730
0.944945580 0.467163270 0.571414570
0.144580310 0.187436530 0.333001630
0.453913690 0.046764190 0.413748190
0.304360770 0.045411920 0.602192030
0.514026310 0.851551560 0.739261700
0.419230730 0.653579000 0.475181540
0.204882240 0.336264100 0.962969870
0.080721170 0.265242660 0.566965870
0.264613330 0.069106450 0.739717910
0.048648780 0.885580900 0.405138600
0.960852720 0.031970210 0.097162570
0.734011480 0.376914510 0.470295910
0.966846370 0.382274370 0.682063070
0.689304900 0.380644340 0.888752190
0.170824160 0.423941700 0.200346420
0.770491220 0.340062600 0.323710030
0.979338670 0.525542930 0.479004380
0.583961380 0.573882960 0.622760770
0.292780720 0.388498830 0.572282950
0.223650840 0.803282770 0.754122780
0.320688040 0.004080270 0.529524710
0.137490090 0.779563060 0.343929480
0.845210220 0.391555240 0.983510860
0.659263010 0.008449190 0.012726110
0.822877520 0.128345310 0.767243570
0.682892500 0.756991950 0.664583220
0.354701020 0.644821010 0.701359090
0.794903330 0.005815150 0.572794050
0.748999030 0.181799370 0.312667710
0.678620190 0.413382700 0.555303540
0.381440600 0.826135800 0.901896350
0.260795410 0.896997520 0.303440730
0.134751300 0.028302750 0.042926960
0.934473940 0.152269840 0.385419170
0.989142560 0.158895430 0.734289330
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
407 407
408 408
409 409
410 410
411 411
412 412
413 413
414 414
415 415
416 416
417 417
418 418
419 419
420 420
421 421
422 422
423 423
424 424
425 425
426 426
427 427
428 428
429 429
430 430
431 431
432 432
433 433
434 434
435 435
436 436
437 437
438 438
439 439
440 440
441 441
442 442
443 443
444 444
445 445
446 446
447 447
448 448
449 449
450 450
451 451
452 452
453 453
454 454
455 455
456 456
457 457
458 458
459 459
460 460
461 461
462 462
463 463
464 464
465 465
----------------------------------------------------------------------------------------
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)
0.060046950 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.060046950 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060046950 0.000000000 0.000000000 1.000000000
Length of vectors
0.060046950 0.060046950 0.060046950
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= 954
number of dos NEDOS = 301 number of ions NIONS = 465
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 6286 max aug-charges IRDMAX= 4145
dimension x,y,z NGX = 112 NGY = 112 NGZ = 112
dimension x,y,z NGXF= 224 NGYF= 224 NGZF= 224
support grid NGXF= 224 NGYF= 224 NGZF= 224
ions per type = 245 170 10 40
NGX,Y,Z is equivalent to a cutoff of 11.18, 11.18, 11.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.36, 22.36, 22.36 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.16 27.16 27.16*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 = 2000 number of steps for IOM
NBLOCK = 1; KBLOCK = 2000 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.634E-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 = 1440.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.26E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 9.93 67.03
Fermi-wavevector in a.u.,A,eV,Ry = 1.110077 2.097742 16.766078 1.232272
Thomas-Fermi vector in A = 2.246625
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 234
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 : 4618.78
direct lattice vectors reciprocal lattice vectors
16.653635160 0.000000000 0.000000000 0.060046950 0.000000000 0.000000000
0.000000000 16.653635160 0.000000000 0.000000000 0.060046950 0.000000000
0.000000000 0.000000000 16.653635160 0.000000000 0.000000000 0.060046950
length of vectors
16.653635160 16.653635160 16.653635160 0.060046950 0.060046950 0.060046950
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)
0.91709813 0.58584146 0.96910952
0.99661207 0.58904862 0.98967092
0.04695545 0.52272947 0.98346269
0.88152205 0.51627250 0.93877665
0.93069740 0.44559054 0.92861775
0.01412562 0.44882191 0.95215846
0.01769122 0.67521688 0.01970786
0.87760059 0.66939971 0.98493769
0.93945237 0.28963541 0.90375331
0.99068848 0.27754485 0.96916280
0.02997881 0.20208815 0.97920340
0.92816103 0.22632679 0.84737206
0.96532611 0.15035303 0.85863129
0.01722768 0.13802952 0.92360125
0.06472778 0.05365781 0.93774448
0.05289753 0.98337597 0.87085159
0.08008220 0.90440589 0.89080593
0.05924808 0.83675882 0.84234303
0.01363801 0.99483345 0.79659829
0.99255752 0.92660857 0.74838726
0.01067287 0.84702017 0.77478062
0.03302256 0.70462746 0.70380111
0.11891652 0.70909114 0.71417066
0.16950802 0.64677175 0.67983163
0.99902747 0.63438431 0.66583680
0.05065328 0.57692995 0.63331750
0.13245673 0.58435317 0.63737734
0.03565582 0.01871249 0.01649856
0.15542850 0.07331208 0.94642155
0.02807338 0.49872647 0.58595989
0.17288579 0.51421004 0.58954574
0.11605194 0.38846534 0.49858201
0.19195927 0.36990986 0.46694258
0.20136592 0.30496589 0.41292931
0.04959128 0.34073263 0.47738550
0.05921188 0.27510934 0.42409698
0.13502860 0.25750133 0.39157523
0.22347160 0.14450088 0.34677005
0.29290673 0.16868915 0.30563760
0.36804798 0.13495449 0.32590051
0.22813547 0.08118882 0.40153942
0.30227216 0.04508612 0.41750515
0.37279112 0.07702605 0.38559188
0.49210779 0.10852884 0.46987550
0.56610615 0.09219093 0.50743347
0.60138394 0.14973287 0.55819207
0.45376335 0.18223296 0.48408849
0.48932140 0.23951233 0.53489805
0.56301514 0.22321892 0.57171070
0.42200141 0.84577435 0.60430581
0.36795657 0.89448348 0.56757070
0.32985713 0.87186750 0.49578568
0.44305402 0.77199388 0.57438039
0.40226913 0.74130276 0.50425632
0.34664245 0.79297830 0.46329249
0.35858933 0.97442514 0.61872907
0.45407082 0.88630824 0.68185830
0.41242780 0.64072062 0.38329376
0.44807741 0.69431264 0.33052055
0.44316989 0.68156862 0.24669111
0.37088567 0.57190828 0.35180851
0.36570317 0.55887766 0.26655234
0.40099591 0.61443161 0.21402920
0.39670741 0.60766124 0.11834450
0.34841858 0.53167280 0.08090397
0.38609192 0.48040625 0.02204108
0.34027721 0.41814282 0.98123444
0.26780479 0.51830324 0.10051186
0.22231691 0.45771212 0.05999888
0.25826702 0.40643778 0.00060443
0.20402260 0.32074509 0.86899489
0.16835884 0.37836123 0.81511168
0.14538932 0.35350486 0.73469995
0.22841315 0.24264238 0.83688444
0.20348867 0.22149456 0.75784400
0.15973411 0.27325140 0.71126629
0.48367006 0.60837770 0.08658269
0.35476544 0.68418878 0.09003458
0.21491286 0.13843138 0.71173451
0.13139762 0.22924808 0.63214393
0.13239140 0.06910941 0.57544950
0.07865418 0.08858896 0.51321108
0.05002248 0.02840619 0.45892156
0.15505072 0.98532306 0.58465871
0.12583547 0.92720055 0.52910447
0.07592241 0.94943454 0.46551425
0.02441282 0.92216512 0.32481476
0.96015101 0.97630671 0.32057943
0.93758560 0.00989975 0.24625310
0.06586002 0.90079187 0.25407784
0.04388906 0.93520449 0.18006749
0.98118663 0.99157088 0.17657986
0.96397933 0.12380147 0.10470749
0.91437027 0.17113690 0.05643912
0.91119922 0.25406927 0.06904918
0.01398387 0.16215372 0.16179592
0.00382954 0.24155169 0.17886587
0.95298218 0.28847950 0.13189811
0.80292475 0.37607187 0.68829215
0.74237349 0.37300135 0.63310211
0.66125273 0.36603237 0.65557368
0.78842408 0.37665311 0.77023892
0.70632121 0.37436838 0.79789111
0.64233900 0.36696001 0.73977110
0.77886411 0.37689684 0.54699870
0.88532412 0.37948342 0.64402500
0.61118349 0.33960716 0.91727142
0.57673969 0.27606828 0.87458190
0.50889187 0.23499030 0.90666002
0.57513339 0.36533018 0.99044174
0.50732383 0.32415683 0.02285512
0.47535866 0.25780121 0.98239660
0.40282455 0.20638318 0.01837107
0.33672132 0.25816795 0.06741823
0.33682270 0.26053185 0.15311613
0.27947827 0.30973664 0.19640212
0.27727626 0.29987760 0.02592925
0.21768649 0.34774705 0.06906818
0.22350757 0.35781496 0.15423021
0.08763844 0.40029729 0.24067435
0.03148579 0.34763724 0.20227446
0.95100439 0.33623943 0.23718629
0.06416716 0.43838331 0.31669013
0.98372471 0.42869509 0.34462161
0.92969166 0.38052977 0.30536352
0.43733397 0.14121750 0.07396646
0.36183750 0.16504260 0.94699844
0.94099253 0.46983301 0.41965939
0.84476037 0.38491258 0.34813556
0.77988672 0.47959355 0.47069612
0.69809538 0.45896063 0.45398339
0.63449282 0.48897313 0.50341469
0.79618322 0.53291108 0.53417391
0.73258687 0.56309816 0.58290026
0.65171195 0.54061259 0.56800496
0.50383695 0.52936041 0.61162595
0.45882733 0.54028444 0.54180496
0.38729492 0.49734872 0.53123558
0.47444015 0.47628735 0.67224225
0.40458351 0.43291435 0.65987927
0.36312290 0.44065402 0.58863031
0.31496091 0.34035366 0.50047945
0.28507717 0.26293507 0.48898354
0.30790795 0.21968988 0.42065960
0.36723383 0.37410729 0.44435944
0.38839718 0.33213027 0.37595028
0.35838885 0.25564449 0.36308298
0.22834850 0.86926734 0.53362105
0.20366897 0.81645132 0.59186064
0.15656741 0.75014043 0.57423126
0.20686413 0.86016023 0.45343627
0.15961286 0.79214757 0.43154653
0.13419710 0.73667316 0.49257780
0.23650841 0.84382199 0.67487186
0.28039539 0.93589772 0.57208449
0.06530016 0.72454957 0.33289502
0.00323250 0.72241272 0.38951844
0.93484574 0.67448806 0.37517069
0.06014177 0.67661621 0.26320791
0.99156018 0.62894507 0.24863221
0.92857825 0.62849963 0.30372461
0.85084335 0.57790540 0.28872299
0.85159087 0.53121505 0.20683697
0.78078808 0.52638454 0.16110310
0.77837980 0.48004863 0.08982142
0.92113730 0.49102278 0.18045870
0.91909748 0.44471330 0.10867099
0.84705636 0.43907218 0.06323553
0.80689755 0.30595177 0.98611026
0.76547428 0.27418673 0.05597350
0.73089454 0.19377160 0.05250693
0.81371160 0.25679535 0.91600425
0.78048794 0.18025532 0.91624470
0.73943121 0.14981437 0.98071682
0.77827962 0.63469112 0.29353594
0.84412230 0.51653792 0.35390123
0.78181644 0.11802858 0.84659913
0.70697594 0.06306748 0.95905007
0.71597891 0.97031261 0.81871795
0.66401864 0.90842374 0.84400240
0.64963743 0.84092738 0.79298498
0.75193776 0.96531043 0.74228282
0.73976423 0.89728425 0.69270270
0.69087209 0.83350816 0.71853939
0.60215948 0.71510764 0.67462751
0.56856332 0.70844825 0.74961562
0.48829688 0.68539360 0.75856417
0.55987107 0.68538329 0.60750414
0.47970973 0.65824635 0.61709513
0.44291912 0.66381069 0.69223945
0.32701017 0.65784670 0.78744475
0.26810337 0.60739450 0.81967079
0.24276930 0.61697972 0.89939779
0.36020214 0.71918912 0.83555811
0.33612639 0.72615671 0.91737485
0.27694659 0.67605438 0.94783475
0.73752897 0.20524855 0.47396736
0.74998867 0.16020768 0.54165971
0.73978703 0.19120963 0.61844808
0.71297625 0.28372798 0.47662559
0.70291656 0.32190012 0.55387724
0.71629998 0.27378999 0.62640365
0.77595257 0.07404209 0.51719072
0.75485669 0.15420861 0.39829400
0.67221649 0.45480688 0.63888098
0.74067746 0.48011720 0.68054524
0.73275021 0.52177137 0.75479020
0.59647517 0.47033458 0.67106164
0.58774866 0.51607223 0.74466088
0.65559745 0.53923566 0.78713122
0.64933380 0.58345786 0.87161338
0.57672848 0.64515560 0.88093653
0.59337216 0.72871835 0.88686421
0.53043504 0.78560482 0.89608892
0.49703650 0.61838946 0.88682046
0.43325244 0.67459360 0.89809951
0.45018953 0.76054889 0.89933964
0.35133610 0.84983381 0.98795872
0.38601853 0.81525387 0.05914472
0.35351143 0.83534338 0.13732928
0.28598455 0.90660889 0.99645262
0.25673115 0.92327129 0.07399648
0.28946363 0.88930541 0.14142888
0.72605592 0.63007168 0.88469191
0.64234713 0.51949089 0.93766054
0.18603335 0.98018227 0.09865627
0.24419437 0.92063449 0.21822002
0.11683725 0.02414298 0.24298109
0.13073141 0.03799634 0.32491456
0.07505081 0.08468894 0.37082493
0.04796673 0.05480152 0.20799177
0.98963241 0.09618937 0.25462303
0.00175070 0.10916892 0.33653138
0.94618025 0.15254742 0.47717918
0.96044814 0.08124413 0.51994699
0.97310110 0.08395375 0.60373586
0.94094379 0.22603842 0.51954047
0.95270848 0.22822385 0.60357741
0.97085560 0.15759906 0.64512475
0.06358764 0.11055411 0.74300734
0.09348945 0.08617288 0.81674708
0.15775100 0.03262610 0.82045463
0.10107069 0.08963556 0.67574514
0.17221460 0.04517596 0.67881589
0.19673703 0.01149516 0.75131664
0.10959856 0.52657983 0.00192112
0.81801989 0.51532105 0.92305492
0.05206042 0.39600989 0.94632316
0.07037373 0.19320338 0.02993495
0.00044786 0.32558400 0.01251608
0.89071357 0.23636321 0.79458823
0.95280207 0.10226609 0.81742988
0.08139832 0.77725237 0.85800494
0.11738941 0.89573720 0.94380888
0.99992051 0.05418934 0.77560529
0.96247363 0.93559954 0.69088918
0.23460173 0.64843276 0.68691513
0.14541220 0.75829936 0.74736213
0.93418812 0.62630759 0.66284623
0.04464972 0.06241250 0.06359188
0.06936364 0.96409922 0.03005807
0.97205747 0.00431058 0.01143206
0.17790992 0.09898579 0.89051140
0.18868131 0.01857335 0.96048706
0.16365697 0.11661274 0.99480260
0.25998361 0.29220159 0.38749199
0.24372579 0.40585741 0.48391658
0.99097273 0.35409291 0.50195325
0.00758403 0.23811892 0.40814764
0.42232663 0.15399788 0.29452034
0.28876009 0.21288433 0.25779093
0.17423819 0.06004690 0.43210560
0.30456635 0.99173890 0.45236341
0.65869462 0.13712461 0.58703264
0.59606139 0.03495075 0.49733926
0.39650532 0.19501403 0.45590072
0.45943588 0.29681945 0.54562100
0.59056535 0.26781247 0.61101852
0.93500891 0.78623859 0.03168812
0.28925341 0.91211561 0.46556063
0.48951100 0.73919411 0.60239472
0.31730465 0.77291123 0.40833895
0.47236819 0.72381026 0.20620800
0.48025124 0.74640231 0.35379203
0.34332819 0.52916744 0.39274436
0.33478480 0.50623099 0.24308927
0.36906645 0.38056074 0.93592467
0.44958426 0.48837915 0.00801584
0.23942982 0.55420613 0.14722399
0.15889198 0.45050645 0.07459091
0.11764248 0.39595698 0.69327554
0.15853623 0.44006137 0.83461609
0.26418041 0.20167355 0.87231100
0.51505143 0.66073591 0.11069298
0.48321463 0.61146357 0.02135175
0.51449534 0.55396080 0.10585023
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position of ions in cartesian coordinates (Angst):
15.27301766 9.75638994 16.13919638
16.59721381 9.80980081 16.48161843
0.78197893 8.70534588 16.37822883
14.68054661 8.59781386 15.63404383
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2.87917687 8.56346640 9.81807966
1.93268667 6.46936004 8.30320289
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13.37161585 6.26296372 11.46256635
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10.96965988 2.28362323 9.77622741
9.92658892 0.58205704 8.28250659
6.60325494 3.24769251 7.59240426
7.65127752 4.94312283 9.08657307
9.83505988 4.46005117 10.17567951
15.57129726 13.09373063 0.52772239
4.81712076 15.19004059 7.75327688
8.15213760 12.31026902 10.03206189
5.28427588 12.87178164 6.80032789
7.86664750 12.05407200 3.43411280
7.99792894 12.43031175 5.89192339
5.71766242 8.81256148 6.54062128
5.57538392 8.43058621 4.04832001
6.14629801 6.33771972 15.58654799
7.48721224 8.13328818 0.13349287
3.98737687 9.22954669 2.45181462
2.64612906 7.50257006 1.24220980
1.95917494 6.59412308 11.54555791
2.64020453 7.32862150 13.89939186
4.39956416 3.35859772 14.52714914
8.57747860 11.00365478 1.84344050
8.04728015 10.18309121 0.35558425
8.56821768 9.22546106 1.76279111
4.87508723 11.39327940 1.85150786
5.92421562 11.43881094 0.41493248
6.42839793 12.25556899 1.90636810
0.11185331 0.73856157 6.86903063
0.97080484 2.50623903 8.43325812
3.22349511 16.07861495 10.56252680
2.35426778 14.39835859 8.93520035
14.75311932 0.82866074 4.04474947
15.44865839 16.52869426 6.24234385
1.91327419 14.27867923 4.27345435
1.25574188 15.28530305 2.08524679
14.61073623 4.85126004 0.49525363
14.62913317 2.39288623 0.15095005
1.02776544 2.18240759 3.16641727
0.58216429 4.45059490 3.83373243
15.74950215 5.86358007 2.41062418
7.03190535 0.16133326 12.26092580
10.22749196 5.99681315 10.16617378
13.95466894 6.30914058 13.53307284
9.66366683 6.03184956 12.64877597
8.03137443 3.09008667 14.53958341
10.02241727 4.29519084 13.60289337
9.98759752 6.94602922 0.36736837
8.00349092 5.73397748 1.31566965
4.65056942 5.15502002 4.35908367
6.33408590 3.74388740 3.10327085
4.60258430 4.93766976 15.99368574
2.79925108 6.25020836 0.60382351
15.13000141 4.89251793 3.51311365
0.80535897 5.27180613 2.45030713
1.78803686 7.88216086 5.84787819
8.01825653 1.76074704 0.68247929
6.47883796 1.70224632 1.57444716
7.76472742 2.82142656 2.08794734
5.64513733 3.50696746 15.09561914
5.20745632 2.12505964 16.12384023
6.75583588 2.13302823 15.24091012
9.53534774 7.85514083 8.17845168
11.39092874 7.00015903 6.71075782
14.28559632 9.18415305 9.09275806
12.42749079 10.05952590 10.52743393
5.82886956 8.46657772 7.97278045
7.98262042 9.68953725 8.25355074
8.43820059 7.80851515 12.11788356
6.36964524 6.53747008 11.76390522
4.78373322 2.64203827 6.86851387
4.06804258 3.93568998 8.87323234
6.52591046 7.21914234 7.57188282
7.13982557 5.98282493 5.53260156
6.21900112 3.73431106 5.13435436
15.16266535 6.37465099 8.45359754
2.28370150 11.82053774 10.34066124
3.75105279 15.05494963 6.80102202
1.63630209 11.39839723 7.93782264
14.76261605 11.20421934 6.98384179
0.12722828 12.61852581 7.40415923
1.82347096 11.26452049 3.67029016
16.45161890 9.87061889 3.23815114
12.04159259 7.93394217 0.92188063
12.11309781 9.30190707 3.00973454
16.26460424 8.24892153 3.58357451
16.20704562 6.89048518 1.47066670
11.64701335 2.80384548 1.73324074
12.66325930 5.16264605 1.84137162
14.06117310 4.64887608 14.37268951
12.95453821 11.06502842 5.86189356
12.04290190 9.99839057 4.76655100
13.03274618 11.31870792 4.10177369
14.87505007 7.90068869 5.78626190
13.10903482 8.07341487 5.79293185
14.09502028 9.09149688 6.86884361
10.10314210 13.26509403 13.50138580
10.57358132 15.18613148 15.03032507
13.14816886 0.24070698 12.00847234
12.79698100 14.89639554 10.55704093
7.68977373 11.40074040 13.60204204
10.07131367 11.97488746 13.34383176
9.80238228 11.37592232 9.13717731
7.44436510 10.55060213 9.43320733
3.26889325 9.62713924 15.38242272
4.02611705 9.33417132 13.03384898
6.72264085 12.67762889 13.49098827
6.07424223 12.79899409 15.93238854
4.28426222 11.37335066 0.16394338
5.24989395 15.88229823 11.74549629
12.47879015 2.55966006 11.17868898
11.67309578 5.26749734 7.00934967
11.80863272 4.99087613 11.42390377
13.09588677 8.99919411 13.11033463
13.32440795 7.79839008 10.92390985
9.07175866 7.44302748 10.66437360
8.79891300 8.88334876 12.76860720
9.07084071 14.14479583 14.99777304
10.91494786 12.48187041 14.72612511
8.05617652 9.23372526 14.69910775
6.20429796 10.85890688 15.08357457
6.29971929 13.46934004 3.19369776
7.27428969 12.89425255 0.90253027
4.33442131 15.58974083 15.72032031
12.94345438 9.81692207 14.69846558
12.03865606 10.96640077 15.69719208
12.19401949 11.25321883 13.95734968
9.78053338 8.08055894 15.47263463
10.67595254 9.13709137 16.59012402
11.55512809 7.98103549 15.56208280
1.50072102 1.71020659 7.16730257
3.05771117 0.21188020 5.88618671
0.65266129 0.80470798 2.40205239
15.57126462 1.97512063 3.76562656
16.40021663 0.47680523 10.60369842
16.00497091 0.39733225 8.14154272
15.44383566 4.68300471 8.11393733
15.77820868 4.74422996 10.59120869
2.94045142 0.12427892 14.61226354
1.15504501 1.81531918 14.47325165
1.24457229 1.79024180 10.30591460
3.49393016 0.66246629 10.41623994
4.09482046 16.13170607 12.54373533
13.22841790 0.35887468 6.48927130
15.68514534 12.05921614 0.26370881
1.76533795 7.70611595 9.23961282
6.88848841 16.09636239 11.48031729
2.67464325 2.35794107 10.59461935
14.45195648 6.33258107 9.24977919
14.17474706 7.42562443 6.93656762
4.73398082 15.30387069 11.00566987
12.21192697 0.76429927 14.52699976
12.96749940 1.19658117 7.10427089
2.99189767 16.29399791 3.16487831
1.63563794 11.73102828 0.78719902
13.19761800 11.52191924 16.18509663
14.85654705 6.14558690 14.85848037
16.23687244 12.88838598 12.12769888
4.35011070 8.34303922 9.63577215
15.73677894 7.77996666 9.51612977
2.40778773 3.12149959 5.54568765
7.55931299 0.77879376 6.89041140
5.06871322 0.75627355 10.02868636
8.56040663 14.18142900 12.31139464
6.98171563 10.88446621 7.91350000
3.41203408 5.60001964 16.03694889
1.34430091 4.41725449 9.44204275
4.40677386 1.15087361 12.31899219
0.81017903 14.74814121 6.74703043
16.00169064 0.53242021 1.61810999
12.22395939 6.27699674 7.83213650
16.10150670 6.36625789 11.35882952
11.47943232 6.33911196 14.80095472
2.84484324 7.06017040 3.33649618
12.83147967 5.66327847 5.39094874
16.30954891 8.75220022 7.97716418
9.72507977 9.55723744 10.37123066
4.87586329 6.46991777 9.53059146
3.72459949 13.37757818 12.55888564
5.34062162 0.06795133 8.81851133
2.28970980 12.98255879 5.72767608
14.07582264 6.52081811 16.37903104
10.97912564 0.14070973 0.21193599
13.70390200 2.13741597 12.77739449
11.37264255 12.60666775 11.06772648
5.90706138 10.73861384 11.68017840
13.23803005 0.09684339 9.53910313
12.47355658 3.02762038 5.20705397
11.30149306 6.88432467 9.24782256
6.35237259 13.75816421 15.01985277
4.34319161 14.93826944 5.05339121
2.24409899 0.47134367 0.71488993
15.56238806 2.53584636 6.41863024
16.47281932 2.64618652 12.22858660
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 83887
maximum and minimum number of plane-waves per node : 83887 83887
maximum number of plane-waves: 83887
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
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 112
NGY is ok and might be reduce to 112
NGZ is ok and might be reduce to 112
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 1097976. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 161292. kBytes
fftplans : 132868. kBytes
grid : 329229. kBytes
one-center: 1428. kBytes
wavefun : 443159. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =224 NGY =224 NGZ =224)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1440.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 6064
Maximum index for augmentation-charges 1395 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) : 0.7527898E+04 (-0.6036911E+05)
number of electron 1440.0000000 magnetization
augmentation part 1440.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -71530.84469987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4991.64017721
PAW double counting = 42861.99241897 -43086.86273295
entropy T*S EENTRO = 0.00503653
eigenvalues EBANDS = -4135.39053520
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7527.89822966 eV
energy without entropy = 7527.89319313 energy(sigma->0) = 7527.89655082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.9666023E+04 (-0.9231995E+04)
number of electron 1440.0000000 magnetization
augmentation part 1440.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -71530.84469987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4991.64017721
PAW double counting = 42861.99241897 -43086.86273295
entropy T*S EENTRO = -0.04127629
eigenvalues EBANDS = -13801.36765845
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2138.12520640 eV
energy without entropy = -2138.08393011 energy(sigma->0) = -2138.11144764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) :-0.9133319E+03 (-0.8969100E+03)
number of electron 1440.0000000 magnetization
augmentation part 1440.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -71530.84469987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4991.64017721
PAW double counting = 42861.99241897 -43086.86273295
entropy T*S EENTRO = -0.05038468
eigenvalues EBANDS = -14714.69045411
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3051.45711045 eV
energy without entropy = -3051.40672577 energy(sigma->0) = -3051.44031556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) :-0.3003791E+02 (-0.2981826E+02)
number of electron 1440.0000000 magnetization
augmentation part 1440.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -71530.84469987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4991.64017721
PAW double counting = 42861.99241897 -43086.86273295
entropy T*S EENTRO = -0.04355922
eigenvalues EBANDS = -14744.73518885
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3081.49501972 eV
energy without entropy = -3081.45146051 energy(sigma->0) = -3081.48049998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.1067947E+01 (-0.1065730E+01)
number of electron 1440.0000043 magnetization
augmentation part 55.9780660 magnetization
Broyden mixing:
rms(total) = 0.89407E+01 rms(broyden)= 0.89327E+01
rms(prec ) = 0.10012E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -71530.84469987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4991.64017721
PAW double counting = 42861.99241897 -43086.86273295
entropy T*S EENTRO = -0.04331844
eigenvalues EBANDS = -14745.80337623
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3082.56296633 eV
energy without entropy = -3082.51964789 energy(sigma->0) = -3082.54852685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) : 0.1854797E+03 (-0.3489552E+02)
number of electron 1440.0000038 magnetization
augmentation part 50.9471597 magnetization
Broyden mixing:
rms(total) = 0.51965E+01 rms(broyden)= 0.51932E+01
rms(prec ) = 0.57571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
1.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -73175.95979567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5089.73360297
PAW double counting = 67855.59549503 -68103.71311908
entropy T*S EENTRO = -0.11713910
eigenvalues EBANDS = -12989.98085022
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2897.08324109 eV
energy without entropy = -2896.96610199 energy(sigma->0) = -2897.04419473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------