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 17:21:10
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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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) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) : 0.2360675E+02 (-0.1723027E+02)
number of electron 1440.0000042 magnetization
augmentation part 52.9794272 magnetization
Broyden mixing:
rms(total) = 0.33122E+01 rms(broyden)= 0.33083E+01
rms(prec ) = 0.39544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
1.8295 0.6111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -74018.10563130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5135.65405557
PAW double counting = 88521.45214324 -88774.17366042
entropy T*S EENTRO = -0.08077747
eigenvalues EBANDS = -12165.58118087
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2873.47648628 eV
energy without entropy = -2873.39570881 energy(sigma->0) = -2873.44956045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) : 0.1671094E+02 (-0.6966282E+01)
number of electron 1440.0000041 magnetization
augmentation part 51.4158026 magnetization
Broyden mixing:
rms(total) = 0.16949E+01 rms(broyden)= 0.16921E+01
rms(prec ) = 0.20594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
2.1171 0.7691 0.5972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -74589.50184179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5175.10007696
PAW double counting = 105864.79527715 -106122.72681896
entropy T*S EENTRO = 0.03524370
eigenvalues EBANDS = -11611.82604862
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2856.76554658 eV
energy without entropy = -2856.80079028 energy(sigma->0) = -2856.77729448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) : 0.1642065E+01 (-0.2478795E+01)
number of electron 1440.0000039 magnetization
augmentation part 50.8291062 magnetization
Broyden mixing:
rms(total) = 0.11595E+01 rms(broyden)= 0.11571E+01
rms(prec ) = 0.15657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
2.2191 1.0631 0.5917 0.4621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -74850.73750863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5190.24552343
PAW double counting = 114941.11555600 -115199.55183617
entropy T*S EENTRO = -0.11467771
eigenvalues EBANDS = -11363.43910397
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2855.12348207 eV
energy without entropy = -2855.00880436 energy(sigma->0) = -2855.08525616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) : 0.6257378E+00 (-0.1257536E+01)
number of electron 1440.0000039 magnetization
augmentation part 50.6202830 magnetization
Broyden mixing:
rms(total) = 0.98896E+00 rms(broyden)= 0.98523E+00
rms(prec ) = 0.13533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0186
2.2562 1.3167 0.6009 0.6009 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -74914.20233739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5193.29960816
PAW double counting = 118898.31519486 -119155.58000834
entropy T*S EENTRO = -0.04339204
eigenvalues EBANDS = -11303.64537449
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2854.49774425 eV
energy without entropy = -2854.45435222 energy(sigma->0) = -2854.48328024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2529
total energy-change (2. order) : 0.7257617E+00 (-0.6527708E+00)
number of electron 1440.0000039 magnetization
augmentation part 50.7965746 magnetization
Broyden mixing:
rms(total) = 0.61294E+00 rms(broyden)= 0.60906E+00
rms(prec ) = 0.79858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9931
2.2476 1.6190 0.6758 0.6758 0.4673 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -74912.56272955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5193.52797105
PAW double counting = 120710.25791285 -120966.57639869
entropy T*S EENTRO = -0.02216027
eigenvalues EBANDS = -11305.75514296
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.77198260 eV
energy without entropy = -2853.74982233 energy(sigma->0) = -2853.76459584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) : 0.3800405E+00 (-0.2459547E+00)
number of electron 1440.0000040 magnetization
augmentation part 50.8569030 magnetization
Broyden mixing:
rms(total) = 0.30892E+00 rms(broyden)= 0.30746E+00
rms(prec ) = 0.39428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9577
2.2452 1.7863 0.7108 0.6273 0.6273 0.4326 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -74922.46649501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5192.91744346
PAW double counting = 122029.73054978 -122284.99108395
entropy T*S EENTRO = -0.09098445
eigenvalues EBANDS = -11295.84993688
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.39194207 eV
energy without entropy = -2853.30095762 energy(sigma->0) = -2853.36161392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) : 0.4617641E-01 (-0.1289357E+00)
number of electron 1440.0000040 magnetization
augmentation part 50.8839947 magnetization
Broyden mixing:
rms(total) = 0.19598E+00 rms(broyden)= 0.19482E+00
rms(prec ) = 0.25396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9391
2.2090 1.9044 0.9528 0.6472 0.6472 0.5150 0.3676 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -74931.09335364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5193.03254418
PAW double counting = 122584.37416090 -122839.26050050
entropy T*S EENTRO = -0.11087306
eigenvalues EBANDS = -11287.64630853
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34576567 eV
energy without entropy = -2853.23489261 energy(sigma->0) = -2853.30880798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.3560296E-02 (-0.7959218E-01)
number of electron 1440.0000040 magnetization
augmentation part 50.8640252 magnetization
Broyden mixing:
rms(total) = 0.18601E+00 rms(broyden)= 0.18477E+00
rms(prec ) = 0.25471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9003
2.1554 1.9565 1.1174 0.6932 0.6932 0.5098 0.4018 0.3149 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -74948.05389248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5193.31354409
PAW double counting = 122799.69216088 -123054.42676328
entropy T*S EENTRO = -0.10898299
eigenvalues EBANDS = -11271.12395716
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34932596 eV
energy without entropy = -2853.24034297 energy(sigma->0) = -2853.31299830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) : 0.1130617E-01 (-0.1117763E-01)
number of electron 1440.0000039 magnetization
augmentation part 50.8520930 magnetization
Broyden mixing:
rms(total) = 0.11465E+00 rms(broyden)= 0.11340E+00
rms(prec ) = 0.16396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
2.0984 2.0984 1.2294 0.7719 0.6587 0.6587 0.4691 0.3878 0.2735 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -74959.37607218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5193.58659911
PAW double counting = 122830.31659199 -123085.01325632
entropy T*S EENTRO = -0.08918625
eigenvalues EBANDS = -11260.12126112
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.33801979 eV
energy without entropy = -2853.24883354 energy(sigma->0) = -2853.30829104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) : 0.3924108E-02 (-0.8000303E-02)
number of electron 1440.0000040 magnetization
augmentation part 50.8569254 magnetization
Broyden mixing:
rms(total) = 0.68197E-01 rms(broyden)= 0.67883E-01
rms(prec ) = 0.92509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
2.1860 2.1860 1.3924 0.8823 0.6843 0.6843 0.5498 0.4098 0.3402 0.2707
0.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -74971.31367260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5193.76848624
PAW double counting = 122830.32576296 -123084.97778841
entropy T*S EENTRO = -0.12353658
eigenvalues EBANDS = -11248.37191228
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.33409568 eV
energy without entropy = -2853.21055910 energy(sigma->0) = -2853.29291682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2223
total energy-change (2. order) :-0.8024840E-02 (-0.4830704E-02)
number of electron 1440.0000040 magnetization
augmentation part 50.8782797 magnetization
Broyden mixing:
rms(total) = 0.90286E-01 rms(broyden)= 0.89870E-01
rms(prec ) = 0.11768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8708
2.2692 2.2692 1.3042 1.1170 0.6786 0.6342 0.6342 0.4171 0.3872 0.2668
0.2517 0.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -74983.82198805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.03110179
PAW double counting = 122820.87704402 -123075.49285991
entropy T*S EENTRO = -0.13182547
eigenvalues EBANDS = -11236.16215789
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34212052 eV
energy without entropy = -2853.21029505 energy(sigma->0) = -2853.29817870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) : 0.2363205E-02 (-0.3864411E-02)
number of electron 1440.0000040 magnetization
augmentation part 50.8447583 magnetization
Broyden mixing:
rms(total) = 0.42324E-01 rms(broyden)= 0.41551E-01
rms(prec ) = 0.59099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
2.3903 2.3903 1.3299 1.3299 0.6879 0.6879 0.6967 0.5957 0.3846 0.3846
0.2677 0.2376 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -74991.73062803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.19659824
PAW double counting = 122809.12914710 -123063.72993221
entropy T*S EENTRO = -0.11752916
eigenvalues EBANDS = -11228.44597824
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.33975732 eV
energy without entropy = -2853.22222816 energy(sigma->0) = -2853.30058093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.3674856E-02 (-0.1635358E-02)
number of electron 1440.0000040 magnetization
augmentation part 50.8463322 magnetization
Broyden mixing:
rms(total) = 0.25236E-01 rms(broyden)= 0.25143E-01
rms(prec ) = 0.39649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8912
2.4741 2.4741 1.4102 1.4102 0.8550 0.6968 0.6298 0.6298 0.4632 0.3700
0.3700 0.2670 0.2347 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -75002.04745878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.40818163
PAW double counting = 122785.89026457 -123040.47054284
entropy T*S EENTRO = -0.11608659
eigenvalues EBANDS = -11218.36635516
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34343217 eV
energy without entropy = -2853.22734559 energy(sigma->0) = -2853.30473664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) :-0.1648892E-02 (-0.9522705E-03)
number of electron 1440.0000040 magnetization
augmentation part 50.8524899 magnetization
Broyden mixing:
rms(total) = 0.20773E-01 rms(broyden)= 0.20652E-01
rms(prec ) = 0.31460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9044
2.5362 2.5362 1.5544 1.5544 0.8817 0.8817 0.6190 0.6190 0.6036 0.3830
0.3830 0.3215 0.2663 0.2354 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -75008.66348353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.51574674
PAW double counting = 122771.80186572 -123026.36360154
entropy T*S EENTRO = -0.12980742
eigenvalues EBANDS = -11211.86436601
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34508107 eV
energy without entropy = -2853.21527364 energy(sigma->0) = -2853.30181192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.1543668E-02 (-0.4782022E-03)
number of electron 1440.0000040 magnetization
augmentation part 50.8446049 magnetization
Broyden mixing:
rms(total) = 0.15111E-01 rms(broyden)= 0.15023E-01
rms(prec ) = 0.23608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9181
2.6571 2.6571 1.7810 1.4621 1.0038 1.0038 0.6591 0.6591 0.5283 0.5283
0.3761 0.3761 0.3051 0.2659 0.2359 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -75014.62868802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.63505256
PAW double counting = 122746.92349873 -123001.48665091
entropy T*S EENTRO = -0.11832995
eigenvalues EBANDS = -11206.03007212
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34662473 eV
energy without entropy = -2853.22829478 energy(sigma->0) = -2853.30718142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.1088632E-02 (-0.2670381E-03)
number of electron 1440.0000040 magnetization
augmentation part 50.8479357 magnetization
Broyden mixing:
rms(total) = 0.12008E-01 rms(broyden)= 0.11950E-01
rms(prec ) = 0.16985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9369
3.1954 2.4773 1.9616 1.4731 1.2275 0.8013 0.8013 0.6295 0.6295 0.6104
0.3925 0.3706 0.3706 0.2929 0.2661 0.2358 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -75019.60691769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.70684623
PAW double counting = 122723.89271373 -122978.45500297
entropy T*S EENTRO = -0.12140112
eigenvalues EBANDS = -11201.12251653
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34771337 eV
energy without entropy = -2853.22631224 energy(sigma->0) = -2853.30724632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.6652523E-03 (-0.1232606E-03)
number of electron 1440.0000040 magnetization
augmentation part 50.8485092 magnetization
Broyden mixing:
rms(total) = 0.64480E-02 rms(broyden)= 0.64223E-02
rms(prec ) = 0.95223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9667
3.7176 2.4283 2.1333 1.4039 1.4039 0.8825 0.8825 0.6471 0.6471 0.5970
0.5650 0.3800 0.3800 0.3324 0.3069 0.2661 0.2357 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -75022.34929047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.72636184
PAW double counting = 122710.73669666 -122965.29398282
entropy T*S EENTRO = -0.12299102
eigenvalues EBANDS = -11198.40373779
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34837862 eV
energy without entropy = -2853.22538760 energy(sigma->0) = -2853.30738161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.5286645E-03 (-0.5587423E-04)
number of electron 1440.0000040 magnetization
augmentation part 50.8458171 magnetization
Broyden mixing:
rms(total) = 0.39739E-02 rms(broyden)= 0.39472E-02
rms(prec ) = 0.63299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9811
4.1039 2.4478 2.1329 1.6694 1.2468 0.9939 0.9939 0.6553 0.6553 0.6135
0.6135 0.4420 0.3771 0.3771 0.3123 0.3123 0.2661 0.2357 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -75024.00397740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.73585251
PAW double counting = 122702.59914297 -122957.15724348
entropy T*S EENTRO = -0.12193209
eigenvalues EBANDS = -11196.75931477
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34890728 eV
energy without entropy = -2853.22697519 energy(sigma->0) = -2853.30826325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.3431142E-03 (-0.2179305E-04)
number of electron 1440.0000040 magnetization
augmentation part 50.8458126 magnetization
Broyden mixing:
rms(total) = 0.24213E-02 rms(broyden)= 0.24121E-02
rms(prec ) = 0.39823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0101
4.4553 2.4238 2.1779 1.9270 1.2681 1.2681 0.8511 0.8511 0.6434 0.6434
0.6373 0.5854 0.3926 0.3926 0.3751 0.3081 0.3081 0.2661 0.2357 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -75024.81876791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.72605467
PAW double counting = 122700.97602151 -122955.53181216
entropy T*S EENTRO = -0.12152159
eigenvalues EBANDS = -11195.93778989
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34925040 eV
energy without entropy = -2853.22772881 energy(sigma->0) = -2853.30874320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.2483810E-03 (-0.1071232E-04)
number of electron 1440.0000040 magnetization
augmentation part 50.8461049 magnetization
Broyden mixing:
rms(total) = 0.20116E-02 rms(broyden)= 0.20065E-02
rms(prec ) = 0.33350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0207
4.7297 2.3824 2.3824 1.9711 1.3422 1.3422 0.9114 0.9114 0.6496 0.6496
0.6713 0.5247 0.5247 0.3864 0.3864 0.3647 0.1911 0.2357 0.2661 0.3061
0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -75025.24901636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.71658155
PAW double counting = 122703.47905114 -122958.03402535
entropy T*S EENTRO = -0.12142779
eigenvalues EBANDS = -11195.49922695
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34949878 eV
energy without entropy = -2853.22807099 energy(sigma->0) = -2853.30902285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) :-0.1035819E-03 (-0.5822620E-05)
number of electron 1440.0000040 magnetization
augmentation part 50.8458715 magnetization
Broyden mixing:
rms(total) = 0.12885E-02 rms(broyden)= 0.12847E-02
rms(prec ) = 0.20999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
5.0632 2.5350 2.5350 1.8578 1.7137 1.1576 1.1576 0.8256 0.8256 0.6506
0.6506 0.6086 0.6086 0.4314 0.3771 0.3771 0.1911 0.2357 0.2661 0.3354
0.3079 0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -75025.48714896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.71157301
PAW double counting = 122705.42004833 -122959.97558218
entropy T*S EENTRO = -0.12124854
eigenvalues EBANDS = -11195.25580900
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34960236 eV
energy without entropy = -2853.22835382 energy(sigma->0) = -2853.30918618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) :-0.7593321E-04 (-0.2226003E-05)
number of electron 1440.0000040 magnetization
augmentation part 50.8460276 magnetization
Broyden mixing:
rms(total) = 0.70311E-03 rms(broyden)= 0.70073E-03
rms(prec ) = 0.11968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0791
5.4341 2.8723 2.4495 1.9268 1.9268 1.2513 1.2513 0.8823 0.8823 0.6516
0.6516 0.6248 0.6248 0.5732 0.4204 0.3775 0.3775 0.1911 0.2357 0.2661
0.3341 0.3067 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -75025.65690074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.70691959
PAW double counting = 122706.90427745 -122961.46102758
entropy T*S EENTRO = -0.12147554
eigenvalues EBANDS = -11195.08003647
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34967829 eV
energy without entropy = -2853.22820276 energy(sigma->0) = -2853.30918645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1539
total energy-change (2. order) :-0.3126761E-04 (-0.9292231E-06)
number of electron 1440.0000040 magnetization
augmentation part 50.8461668 magnetization
Broyden mixing:
rms(total) = 0.46199E-03 rms(broyden)= 0.46069E-03
rms(prec ) = 0.77274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
5.7086 3.1371 2.3958 2.0112 2.0112 1.2943 1.2943 0.9443 0.9443 0.7280
0.7280 0.6483 0.6483 0.5684 0.5684 0.1911 0.4178 0.3776 0.3776 0.2357
0.2661 0.3336 0.3065 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -75025.73325688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.70423599
PAW double counting = 122707.29395858 -122961.85128787
entropy T*S EENTRO = -0.12154414
eigenvalues EBANDS = -11195.00038022
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34970956 eV
energy without entropy = -2853.22816542 energy(sigma->0) = -2853.30919485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1494
total energy-change (2. order) :-0.1317536E-04 (-0.5349811E-06)
number of electron 1440.0000040 magnetization
augmentation part 50.8461084 magnetization
Broyden mixing:
rms(total) = 0.38421E-03 rms(broyden)= 0.38338E-03
rms(prec ) = 0.59589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
5.9589 3.3849 2.3543 2.3543 1.8546 1.3783 1.2324 1.2324 0.8785 0.8785
0.6491 0.6491 0.6699 0.5887 0.5887 0.4991 0.1911 0.4197 0.3772 0.3772
0.2357 0.2661 0.3333 0.3066 0.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -75025.75322889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.70335231
PAW double counting = 122707.46896649 -122962.02632666
entropy T*S EENTRO = -0.12157735
eigenvalues EBANDS = -11194.97947361
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34972274 eV
energy without entropy = -2853.22814538 energy(sigma->0) = -2853.30919695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1449
total energy-change (2. order) :-0.6422706E-05 (-0.3099898E-06)
number of electron 1440.0000040 magnetization
augmentation part 50.8461084 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671886
-Hartree energ DENC = -75025.76366122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.70348895
PAW double counting = 122707.56940848 -122962.12663389
entropy T*S EENTRO = -0.12147773
eigenvalues EBANDS = -11194.96941873
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34972916 eV
energy without entropy = -2853.22825143 energy(sigma->0) = -2853.30923658
--------------------------------------------------------------------------------------------------------
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 -54.5006 2 -54.3712 3 -54.2506 4 -54.3482 5 -55.8191
6 -54.1735 7 -56.1892 8 -56.2289 9 -55.2501 10 -53.9373
11 -53.7684 12 -53.7530 13 -53.3729 14 -54.0628 15 -54.3445
16 -54.2705 17 -53.5388 18 -53.4313 19 -53.5446 20 -53.5042
21 -54.7183 22 -55.1385 23 -53.4539 24 -54.0313 25 -54.0976
26 -54.3690 27 -54.1707 28 -52.9946 29 -53.4032 30 -56.2591
31 -56.0396 32 -54.9002 33 -53.6223 34 -53.7972 35 -54.0532
36 -53.5987 37 -54.8504 38 -55.4169 39 -54.3024 40 -54.3110
41 -54.1588 42 -53.9181 43 -55.0784 44 -54.6064 45 -53.1700
46 -52.9005 47 -52.9177 48 -53.2179 49 -53.0425 50 -54.3793
51 -55.4275 52 -55.3642 53 -53.7263 54 -55.4619 55 -54.1224
56 -58.6860 57 -55.9955 58 -55.4894 59 -54.1594 60 -54.0986
61 -54.2431 62 -54.0201 63 -54.1722 64 -54.1100 65 -53.9368
66 -53.9539 67 -54.0423 68 -53.7314 69 -54.6259 70 -56.5308
71 -55.3205 72 -54.0332 73 -53.9964 74 -54.1294 75 -54.6626
76 -54.3731 77 -53.1206 78 -52.7876 79 -55.7817 80 -55.9246
81 -56.5281 82 -54.4929 83 -55.1107 84 -54.4322 85 -54.1108
86 -55.1902 87 -55.0809 88 -54.2348 89 -54.9674 90 -53.4713
91 -54.2258 92 -56.1088 93 -55.1905 94 -54.0505 95 -53.5951
96 -54.3482 97 -53.9201 98 -53.8860 99 -54.8607 100 -56.8683
101 -55.5482 102 -53.7505 103 -55.4594 104 -54.1530 105 -56.8721
106 -56.2700 107 -55.2513 108 -53.8528 109 -53.8139 110 -53.9442
111 -53.8170 112 -53.9383 113 -54.0535 114 -53.6192 115 -53.6886
116 -54.0067 117 -54.1291 118 -55.1261 119 -55.0917 120 -55.1994
121 -54.6833 122 -54.3896 123 -54.0104 124 -54.6460 125 -54.4762
126 -52.9486 127 -53.1279 128 -56.5748 129 -56.2962 130 -55.8253
131 -55.9751 132 -55.3968 133 -53.9360 134 -54.1509 135 -55.7058
136 -55.6449 137 -54.1546 138 -54.0037 139 -54.2308 140 -53.8941
141 -55.3673 142 -55.3499 143 -54.1131 144 -53.9316 145 -53.5376
146 -53.7705 147 -53.5098 148 -56.1825 149 -54.7497 150 -53.8078
151 -54.6629 152 -55.4998 153 -54.2000 154 -56.4550 155 -58.6045
156 -54.7788 157 -53.4434 158 -53.4478 159 -53.4131 160 -53.2980
161 -53.5572 162 -53.8986 163 -53.7648 164 -53.6234 165 -53.6653
166 -53.6947 167 -53.9048 168 -54.8390 169 -55.5678 170 -54.1116
171 -53.9385 172 -54.0874 173 -54.2463 174 -54.2110 175 -53.0993
176 -54.1874 177 -56.1349 178 -56.1057 179 -54.4375 180 -53.2411
181 -53.0420 182 -52.9552 183 -52.9784 184 -54.4095 185 -54.5340
186 -53.2486 187 -53.1695 188 -54.2302 189 -54.2162 190 -54.8805
191 -55.1691 192 -53.6928 193 -53.7350 194 -54.7052 195 -54.5645
196 -53.1631 197 -53.7714 198 -53.7768 199 -53.6554 200 -54.5714
201 -56.6635 202 -54.1193 203 -55.6699 204 -55.7096 205 -56.3981
206 -54.5641 207 -53.6396 208 -55.0418 209 -53.6424 210 -53.7873
211 -53.7596 212 -54.1895 213 -54.1305 214 -54.0205 215 -54.0915
216 -54.7313 217 -56.0144 218 -55.8490 219 -54.6728 220 -54.3901
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236 -54.1746 237 -53.9895 238 -53.4651 239 -55.0068 240 -54.8902
241 -53.8710 242 -53.5438 243 -55.6394 244 -55.2041 245 -54.7856
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251 -36.8480 252 -37.2190 253 -36.6390 254 -36.9778 255 -38.3023
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261 -37.3168 262 -36.5731 263 -37.1195 264 -37.3706 265 -36.8308
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286 -37.1401 287 -37.2148 288 -37.1737 289 -37.0052 290 -37.8686
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461 -76.7795 462 -74.1356 463 -75.9616 464 -76.3870 465 -76.4516
E-fermi : 1.5958 XC(G=0): -7.8302 alpha+bet : -7.1692
k-point 1 : 0.0000 0.0000 0.0000
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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 2053.78658 2053.78658 2053.78658
Ewald -7405.91226 9194.10445 16481.62271-13569.28779 5626.64167 2703.95890
Hartree 13292.98820 28255.74558 33477.04432-12631.38973 2625.65398 1759.53876
E(xc) -5610.43810 -5604.58288 -5596.65292 -0.09110 15.81681 4.83687
Local -23516.04328-55065.98005-67311.97454 26197.91406 -7974.60791 -4322.65831
n-local -2314.97436 -2318.31789 -2307.91615 -7.61171 13.09388 0.47998
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Kinetic 23455.54177 23477.48241 23171.91377 30.18385 -463.69124 -142.40565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 146.7264116 187.9618825 153.3324341 18.5738207 -158.4938225 -1.5686730
in kB 50.8969479 65.2008459 53.1884671 6.4429490 -54.9788667 -0.5441465
external PRESSURE = 56.4287536 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4618.78
direct lattice vectors reciprocal lattice vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.171E+02 -.113E+02 -.282E+02 0.131E-11 -.389E-11 -.227E-12 0.171E+02 0.113E+02 0.282E+02 -.510E-02 -.859E-02 0.186E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.27302 9.75639 16.13920 -2.489606 2.341490 -0.179672
16.59721 9.80980 16.48162 2.095049 2.786472 1.358700
0.78198 8.70535 16.37823 -0.876301 -1.166719 -0.757424
14.68055 8.59781 15.63404 0.992138 -0.786862 -1.020764
15.49949 7.42070 15.46486 1.463168 0.088270 -1.273578
0.23524 7.47452 15.85690 -0.809950 1.508116 -0.385803
0.29462 11.24482 0.32821 4.120055 2.154879 1.563829
14.61524 11.14794 16.40279 -3.825602 1.957151 0.018117
15.64530 4.82348 15.05078 2.165506 1.513664 -0.879635
16.49856 4.62213 16.14008 1.091715 0.094547 -1.246399
0.49926 3.36550 16.30730 0.553867 -0.221412 -2.035290
15.45726 3.76916 14.11183 2.695816 -0.599539 0.272586
16.07619 2.50392 14.29933 -2.062455 2.329904 2.733136
0.28690 2.29869 15.38132 -1.264176 1.005223 3.419876
1.07795 0.89360 15.61685 -1.271512 -1.347067 1.414911
0.88094 16.37678 14.50284 -1.460056 -1.301617 1.747420
1.33366 15.06165 14.83516 -1.404726 -0.241745 -0.959971
0.98670 13.93508 14.02807 0.009626 0.597959 0.478974
0.22712 16.56759 13.26626 -4.002219 -5.639138 -0.064140
16.52969 15.43140 12.46337 0.198502 -0.325871 0.862650
0.17774 14.10596 12.90291 -0.211995 -1.085049 -1.333217
0.54995 11.73461 11.72085 -0.131360 0.762292 0.535749
1.98039 11.80895 11.89354 -3.159848 -3.100689 1.425898
2.82292 10.77110 11.32167 -1.149849 -0.952968 2.239408
16.63744 10.56480 11.08860 -0.230314 1.358357 0.619326
0.84356 9.60798 10.54704 -2.413000 -2.461858 -1.469541
2.20589 9.73160 10.61465 3.133372 -2.555678 -0.908837
0.59380 0.31163 0.27476 -0.434809 -0.653025 -6.127009
2.58845 1.22091 15.76136 0.305652 2.477051 0.591148
0.46752 8.30561 9.75836 -1.988224 -1.028982 -0.196584
2.87918 8.56347 9.81808 3.067746 -0.450754 -0.449504
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1.91327 14.27868 4.27345 -0.220404 0.315167 -0.019986
1.25574 15.28530 2.08525 -0.250663 -0.116223 0.332489
14.61074 4.85126 0.49525 1.481417 -0.174697 0.822268
14.62913 2.39289 0.15095 0.184424 -0.058868 0.254153
1.02777 2.18241 3.16642 2.275538 3.371030 -1.230236
0.58216 4.45059 3.83373 0.746809 -3.202090 0.627776
15.74950 5.86358 2.41062 -0.754273 -0.802098 -2.610073
7.03191 0.16133 12.26093 0.118787 -1.152451 -1.480415
10.22749 5.99681 10.16617 -0.784465 -1.632677 2.011763
13.95467 6.30914 13.53307 -0.081005 0.083577 -0.363292
9.66367 6.03185 12.64878 0.187725 -0.439150 -0.117479
8.03137 3.09009 14.53958 0.315786 0.167354 -0.089734
10.02242 4.29519 13.60289 -0.025675 -0.210962 0.270355
9.98760 6.94603 0.36737 -0.023745 -0.320598 0.159764
8.00349 5.73398 1.31567 0.055462 0.056502 0.075685
4.65057 5.15502 4.35908 0.037586 0.555530 -0.082933
6.33409 3.74389 3.10327 0.009195 0.080222 0.068112
4.60258 4.93767 15.99369 4.030190 -2.298163 1.448130
2.79925 6.25021 0.60382 -2.020462 -2.881595 1.969830
15.13000 4.89252 3.51311 -1.149461 0.679900 2.530655
0.80536 5.27181 2.45031 1.811654 2.933512 -0.285824
1.78804 7.88216 5.84788 -0.051188 0.163304 -0.118645
8.01826 1.76075 0.68248 0.232129 -0.181384 0.018318
6.47884 1.70225 1.57445 -0.194127 -0.257464 0.188650
7.76473 2.82143 2.08795 0.326555 -0.110122 0.266620
5.64514 3.50697 15.09562 0.613366 -0.031988 0.008012
5.20746 2.12506 16.12384 -0.265519 -0.240689 0.038480
6.75584 2.13303 15.24091 -0.175037 -0.335651 -0.035226
9.53535 7.85514 8.17845 0.016144 0.079707 -0.267263
11.39093 7.00016 6.71076 -1.145268 2.440273 -2.556312
14.28560 9.18415 9.09276 -0.097813 -0.260752 0.280066
12.42749 10.05953 10.52743 -0.064331 0.346587 -0.490732
5.82887 8.46658 7.97278 0.048659 0.599714 1.028580
7.98262 9.68954 8.25355 0.595477 -1.286243 0.121513
8.43820 7.80852 12.11788 -2.521262 -1.115176 0.033975
6.36965 6.53747 11.76391 0.037319 -0.107839 0.002391
4.78373 2.64204 6.86851 1.472968 2.069439 3.144526
4.06804 3.93569 8.87323 0.305246 -0.085689 0.159545
6.52591 7.21914 7.57188 0.173350 -1.001792 -0.714788
7.13983 5.98282 5.53260 0.064332 0.040212 -0.083422
6.21900 3.73431 5.13435 1.077368 3.541267 0.883235
15.16267 6.37465 8.45360 -1.722960 -0.148613 1.666238
2.28370 11.82054 10.34066 -0.026244 1.157585 -1.956918
3.75105 15.05495 6.80102 -0.382345 -0.326644 -0.656017
1.63630 11.39840 7.93782 0.246510 -0.043394 0.125296
14.76262 11.20422 6.98384 0.107844 0.107002 0.052519
0.12723 12.61853 7.40416 -0.315686 -0.031618 -0.291444
1.82347 11.26452 3.67029 0.053666 0.091158 -0.141823
16.45162 9.87062 3.23815 0.248214 0.643036 -0.007880
12.04159 7.93394 0.92188 0.050535 -0.029686 0.043671
12.11310 9.30191 3.00973 -0.043911 -0.100905 -0.186375
16.26460 8.24892 3.58357 -0.324401 -0.348272 -0.333815
16.20705 6.89049 1.47067 -0.056498 0.946320 -0.238900
11.64701 2.80385 1.73324 0.097901 0.102095 0.027048
12.66326 5.16265 1.84137 -0.001570 -0.077299 0.007494
14.06117 4.64888 14.37269 -3.143719 -0.037746 0.211113
12.95454 11.06503 5.86189 -0.160617 0.135036 0.116997
12.04290 9.99839 4.76655 -0.410161 -0.005499 0.147849
13.03275 11.31871 4.10177 -0.061677 0.281192 -0.214823
14.87505 7.90069 5.78626 2.304933 3.523664 -4.714445
13.10903 8.07341 5.79293 -1.510498 2.155279 -2.168033
14.09502 9.09150 6.86884 -0.156365 2.831797 -0.965359
10.10314 13.26509 13.50139 0.425524 1.894014 -0.757129
10.57358 15.18613 15.03033 0.084034 0.161449 0.057387
13.14817 0.24071 12.00847 -0.015975 -0.114995 -0.073951
12.79698 14.89640 10.55704 0.022049 0.126914 0.043064
7.68977 11.40074 13.60204 1.223043 0.008293 -2.909853
10.07131 11.97489 13.34383 0.374632 -0.659468 -1.759875
9.80238 11.37592 9.13718 -0.263589 0.544771 -0.164080
7.44437 10.55060 9.43321 -0.044021 1.685381 1.065673
3.26889 9.62714 15.38242 -0.041507 -0.069220 -0.067515
4.02612 9.33417 13.03385 0.143968 -0.133986 0.000223
6.72264 12.67763 13.49099 -1.485483 0.380834 -1.566931
6.07424 12.79899 15.93239 -1.816370 -4.933795 1.890414
4.28426 11.37335 0.16394 -0.457848 -0.044118 -0.755679
5.24989 15.88230 11.74550 -1.153924 -0.943796 0.498450
12.47879 2.55966 11.17869 0.063230 0.104447 0.206644
11.67310 5.26750 7.00935 -2.498544 -3.765055 -2.260167
11.80863 4.99088 11.42390 0.049077 -4.725970 1.185114
13.09589 8.99919 13.11033 0.081406 0.029340 -0.401075
13.32441 7.79839 10.92391 -0.413915 2.531272 0.007255
9.07176 7.44303 10.66437 2.451618 -2.553446 -0.563233
8.79891 8.88335 12.76861 1.064416 0.566082 0.463746
9.07084 14.14480 14.99777 -0.229357 -0.181968 -0.098738
10.91495 12.48187 14.72613 -0.157178 -0.187628 0.670499
8.05618 9.23373 14.69911 -0.246037 0.071109 0.099528
6.20430 10.85891 15.08357 2.101553 -3.606906 2.251332
6.29972 13.46934 3.19370 -0.058286 0.131835 0.029223
7.27429 12.89425 0.90253 0.435649 1.110778 -0.508077
4.33442 15.58974 15.72032 0.093993 -0.297493 -0.087917
12.94345 9.81692 14.69847 -0.190450 0.453388 0.024213
12.03866 10.96640 15.69719 -1.411667 -0.714471 -0.416203
12.19402 11.25322 13.95735 0.376886 0.150119 -0.202083
9.78053 8.08056 15.47263 -0.004420 0.009905 0.006081
10.67595 9.13709 16.59012 -0.165823 0.305704 0.328498
11.55513 7.98104 15.56208 -0.196232 0.296549 0.137972
1.50072 1.71021 7.16730 1.912073 2.931569 -2.101436
3.05771 0.21188 5.88619 -1.052364 -1.439063 -1.205535
0.65266 0.80471 2.40205 2.909393 2.243424 0.046449
15.57126 1.97512 3.76563 1.197661 1.106199 0.609161
16.40022 0.47681 10.60370 -0.357028 -0.038059 -0.228554
16.00497 0.39733 8.14154 -2.314254 0.095838 1.514613
15.44384 4.68300 8.11394 -0.323516 -0.846498 0.035208
15.77821 4.74423 10.59121 0.509443 -0.493171 -0.050732
2.94045 0.12428 14.61226 0.391999 -0.840250 -1.906919
1.15505 1.81532 14.47325 1.011578 1.235478 -1.727741
1.24457 1.79024 10.30591 -4.462333 -1.806095 0.186931
3.49393 0.66247 10.41624 2.023041 2.178804 3.095336
4.09482 16.13171 12.54374 -1.646972 -2.054623 1.051003
13.22842 0.35887 6.48927 -0.615524 1.629567 1.200196
15.68515 12.05922 0.26371 0.667402 -3.026624 -0.924062
1.76534 7.70612 9.23961 0.185976 0.986391 1.358027
6.88849 16.09636 11.48032 1.388473 -0.486526 -0.780074
2.67464 2.35794 10.59462 3.078207 9.720962 -1.584881
14.45196 6.33258 9.24978 -3.701649 -3.706083 2.756856
14.17475 7.42562 6.93657 -1.251011 -8.950957 6.876282
4.73398 15.30387 11.00567 -6.394329 -4.618649 1.761303
12.21193 0.76430 14.52700 0.455580 1.258602 0.758710
12.96750 1.19658 7.10427 -0.940484 2.270485 1.656676
2.99190 16.29400 3.16488 2.820000 0.152354 -0.460958
1.63564 11.73103 0.78720 -7.333093 -2.458660 -2.405494
13.19762 11.52192 16.18510 11.241855 0.693997 4.483323
14.85655 6.14559 14.85848 8.242599 -0.773891 -5.019753
16.23687 12.88839 12.12770 3.145395 -0.263939 0.374310
4.35011 8.34304 9.63577 -10.524790 5.542841 0.926909
15.73678 7.77997 9.51613 8.758763 4.434215 4.243042
2.40779 3.12150 5.54569 2.999974 2.411903 1.485353
7.55931 0.77879 6.89041 -1.241844 2.506333 0.854000
5.06871 0.75627 10.02869 4.300105 2.716929 4.914724
8.56041 14.18143 12.31139 -5.969650 4.126513 -4.953761
6.98172 10.88447 7.91350 -2.128458 4.839433 -3.672462
3.41203 5.60002 16.03695 -10.013097 5.920941 -15.219746
1.34430 4.41725 9.44204 4.785501 -4.604162 6.905028
4.40677 1.15087 12.31899 3.518667 5.329407 1.057039
0.81018 14.74814 6.74703 -0.362651 4.028597 -0.168465
16.00169 0.53242 1.61811 -7.643291 0.611531 8.861894
12.22396 6.27700 7.83214 9.426820 3.885424 -2.167186
16.10151 6.36626 11.35883 -7.086426 -0.770919 -2.130431
11.47943 6.33911 14.80095 -1.839655 -2.579073 -2.947201
2.84484 7.06017 3.33650 -1.236901 -3.117794 0.381900
12.83148 5.66328 5.39095 6.305500 4.794775 1.898928
16.30955 8.75220 7.97716 -3.903410 -2.565760 -8.705353
9.72508 9.55724 10.37123 0.715121 -3.437778 -4.215222
4.87586 6.46992 9.53059 5.201186 -4.126142 -0.704482
3.72460 13.37758 12.55889 3.304785 5.202339 -6.221433
5.34062 0.06795 8.81851 -2.995254 1.722253 -1.327230
2.28971 12.98256 5.72768 -0.719094 -2.121982 2.834776
14.07582 6.52082 16.37903 -5.522502 -0.956419 9.687746
10.97913 0.14071 0.21194 4.383848 4.959173 -5.232395
13.70390 2.13742 12.77739 -4.022927 -1.147972 6.808761
11.37264 12.60667 11.06773 -2.285549 1.068655 1.634187
5.90706 10.73861 11.68018 1.896540 0.876771 2.602089
13.23803 0.09684 9.53910 -1.566396 5.931518 -5.411280
12.47356 3.02762 5.20705 0.638641 -3.148235 7.639068
11.30149 6.88432 9.24782 -8.792970 2.897861 0.072753
6.35237 13.75816 15.01985 4.468987 8.376469 0.301756
4.34319 14.93827 5.05339 -1.353157 2.247055 -7.477863
2.24410 0.47134 0.71489 11.137278 -4.830992 12.713443
15.56239 2.53585 6.41863 2.388550 -1.583410 0.996732
16.47282 2.64619 12.22859 2.303781 -0.776050 -5.761571
-----------------------------------------------------------------------------------
total drift: -0.000741 0.001103 -0.010552
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2853.3497291579 eV
energy without entropy= -2853.2282514326 energy(sigma->0) = -2853.30923658
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) : 0.6933350E+03 (-0.4877861E+04)
number of electron 1440.0000001 magnetization
augmentation part 57.7428305 magnetization
free energy = -0.216001471708E+04 energy without entropy= -0.216001395043E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.5534720E+03 (-0.5663271E+03)
number of electron 1440.0000021 magnetization
augmentation part 59.9487769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
0.7190
free energy = -0.271348673953E+04 energy without entropy= -0.271348360155E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) : 0.5042347E+02 (-0.2406698E+02)
number of electron 1440.0000006 magnetization
augmentation part 59.2258537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7053
0.7053 0.7053
free energy = -0.266306326767E+04 energy without entropy= -0.266303323734E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 2556
total energy-change (2. order) : 0.2158940E+02 (-0.9234180E+01)
number of electron 1440.0000013 magnetization
augmentation part 57.6662364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
1.2102 1.2102 0.4572
free energy = -0.264147386673E+04 energy without entropy= -0.264140342255E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1414304E+01 (-0.9338740E+01)
number of electron 1440.0000014 magnetization
augmentation part 56.3359500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
1.5609 1.2370 0.4761 0.4761
free energy = -0.264288817096E+04 energy without entropy= -0.264285361065E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) : 0.1084062E+02 (-0.3992307E+01)
number of electron 1440.0000017 magnetization
augmentation part 56.4895294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
1.4424 1.4424 0.5778 0.5778 0.3633
free energy = -0.263204755194E+04 energy without entropy= -0.263215116220E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) : 0.2729370E+01 (-0.1296334E+01)
number of electron 1440.0000010 magnetization
augmentation part 56.2377902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8377
1.5210 1.5210 0.5417 0.5322 0.5322 0.3781
free energy = -0.262931818203E+04 energy without entropy= -0.262939288773E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) : 0.3369238E+00 (-0.6395962E+00)
number of electron 1440.0000012 magnetization
augmentation part 56.3517251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8069
1.5799 1.5799 0.6474 0.6474 0.4237 0.4237 0.3461
free energy = -0.262898125823E+04 energy without entropy= -0.262900426035E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) : 0.2858064E+00 (-0.1618891E+00)
number of electron 1440.0000012 magnetization
augmentation part 56.3421201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8236
1.6803 1.6803 0.7867 0.7867 0.5079 0.5079 0.3196 0.3196
free energy = -0.262869545181E+04 energy without entropy= -0.262885186673E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) : 0.9923657E-01 (-0.6268898E-01)
number of electron 1440.0000011 magnetization
augmentation part 56.2838047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8594
1.9023 1.9023 0.9328 0.9328 0.5076 0.5076 0.4507 0.2991 0.2991
free energy = -0.262859621524E+04 energy without entropy= -0.262863864422E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 2457
total energy-change (2. order) : 0.6846097E-01 (-0.4958154E-01)
number of electron 1440.0000012 magnetization
augmentation part 56.3094732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8621
1.9199 1.9199 1.0628 1.0628 0.5980 0.5980 0.4443 0.4443 0.2856 0.2856
free energy = -0.262852775427E+04 energy without entropy= -0.262860297920E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 2394
total energy-change (2. order) : 0.4191748E-01 (-0.4808083E-01)
number of electron 1440.0000011 magnetization
augmentation part 56.2493307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8451
2.3586 1.3079 1.2199 1.2199 0.6698 0.6698 0.4612 0.4612 0.3597 0.2843
0.2843
free energy = -0.262848583678E+04 energy without entropy= -0.262853511478E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) : 0.2302097E-01 (-0.1199200E-01)
number of electron 1440.0000011 magnetization
augmentation part 56.2395175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8479
2.4107 1.3756 1.3756 1.0970 0.7856 0.7856 0.4911 0.4911 0.4603 0.3304
0.2861 0.2861
free energy = -0.262846281582E+04 energy without entropy= -0.262851303451E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) : 0.1789255E-02 (-0.2157456E-02)
number of electron 1440.0000011 magnetization
augmentation part 56.2302899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
2.3015 1.6471 1.2272 1.2272 0.9252 0.9252 0.5583 0.5583 0.4518 0.4518
0.3340 0.2836 0.2836
free energy = -0.262846102656E+04 energy without entropy= -0.262850987893E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) : 0.5535554E-03 (-0.6289568E-03)
number of electron 1440.0000011 magnetization
augmentation part 56.2326184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9033
2.2966 2.2966 1.1867 1.1867 1.0264 1.0264 0.6551 0.6551 0.4730 0.4730
0.4707 0.3315 0.2842 0.2842
free energy = -0.262846047300E+04 energy without entropy= -0.262851263852E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 2223
total energy-change (2. order) : 0.1817768E-03 (-0.2659445E-03)
number of electron 1440.0000011 magnetization
augmentation part 56.2362935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
2.3108 2.3108 1.2179 1.2179 1.1903 1.1903 0.7258 0.7258 0.5551 0.4791
0.4791 0.4510 0.3320 0.2842 0.2842
free energy = -0.262846029123E+04 energy without entropy= -0.262850979787E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.1727297E-03 (-0.1605854E-03)
number of electron 1440.0000011 magnetization
augmentation part 56.2354686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9258
2.5873 2.1617 1.6541 1.1643 1.1643 1.0104 0.8437 0.7036 0.7036 0.5128
0.4777 0.4777 0.4516 0.3322 0.2842 0.2842
free energy = -0.262846046396E+04 energy without entropy= -0.262851005403E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.2007063E-03 (-0.5772790E-04)
number of electron 1440.0000011 magnetization
augmentation part 56.2359870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9712
2.9557 2.1147 2.1147 1.1384 1.1384 1.1068 1.1068 0.7253 0.7253 0.5598
0.5598 0.4676 0.4676 0.4297 0.3322 0.2842 0.2842
free energy = -0.262846066466E+04 energy without entropy= -0.262851104377E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.2418696E-03 (-0.3256692E-04)
number of electron 1440.0000011 magnetization
augmentation part 56.2352877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
3.3307 2.3990 2.0827 1.2049 1.2049 1.1471 1.1471 0.7890 0.7890 0.6158
0.6158 0.2842 0.2842 0.3322 0.4704 0.4704 0.4862 0.4326
free energy = -0.262846090653E+04 energy without entropy= -0.262850974607E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) :-0.1448748E-03 (-0.1791733E-04)
number of electron 1440.0000011 magnetization
augmentation part 56.2355213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0144
3.4978 2.4771 1.9618 1.4413 1.2269 1.2269 1.0351 0.9029 0.9029 0.6568
0.6568 0.2842 0.2842 0.3322 0.4714 0.4714 0.5092 0.5092 0.4254
free energy = -0.262846105141E+04 energy without entropy= -0.262851115059E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.5454458E-04 (-0.6999142E-05)
number of electron 1440.0000011 magnetization
augmentation part 56.2351880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
3.8262 2.4702 1.9486 1.9486 1.1724 1.1724 0.9857 0.9857 0.9942 0.6931
0.6931 0.2842 0.2842 0.3322 0.5458 0.5458 0.4678 0.4678 0.4770 0.4310
free energy = -0.262846110595E+04 energy without entropy= -0.262851017694E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) :-0.3542655E-04 (-0.2184684E-05)
number of electron 1440.0000011 magnetization
augmentation part 56.2351971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
4.3166 2.4418 2.2495 2.2495 1.2233 1.2233 1.0436 1.0436 0.9354 0.9354
0.6945 0.6945 0.2842 0.2842 0.3322 0.5522 0.5522 0.4689 0.4689 0.4300
0.4685
free energy = -0.262846114138E+04 energy without entropy= -0.262851029445E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.2704532E-04 (-0.1362104E-05)
number of electron 1440.0000011 magnetization
augmentation part 56.2352128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
4.7241 2.7087 2.2446 2.2446 1.2788 1.2788 1.1529 1.1529 0.9466 0.9466
0.7168 0.7168 0.6115 0.6115 0.2842 0.2842 0.3322 0.4704 0.4704 0.4278
0.4868 0.4868
free energy = -0.262846116842E+04 energy without entropy= -0.262851031177E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 1521
total energy-change (2. order) :-0.1337302E-04 (-0.6503473E-06)
number of electron 1440.0000011 magnetization
augmentation part 56.2352659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
4.9406 2.6053 2.4143 2.2435 1.4612 1.2252 1.1352 1.1352 0.9557 0.9557
0.7782 0.7782 0.6562 0.6562 0.2842 0.2842 0.3322 0.4698 0.4698 0.5340
0.5340 0.4284 0.4655
free energy = -0.262846118180E+04 energy without entropy= -0.262851034925E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 1467
total energy-change (2. order) :-0.6140675E-05 (-0.1949097E-06)
number of electron 1440.0000011 magnetization
augmentation part 56.2352659 magnetization
free energy = -0.262846118794E+04 energy without entropy= -0.262851037408E+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 -54.4024 2 -54.1743 3 -54.0998 4 -54.4798 5 -55.7373
6 -54.0797 7 -58.5605 8 -61.6605 9 -55.4315 10 -53.9699
11 -53.8581 12 -53.9770 13 -53.7514 14 -54.2762 15 -55.0939
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461 -75.7635 462 -78.0865 463 -86.2538 464 -77.0663 465 -77.3037
E-fermi : 1.7551 XC(G=0): -7.6151 alpha+bet : -6.8200
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1953.74199 1953.74199 1953.74199
Ewald -6719.12384 8983.92419 15613.70492-12236.07616 5357.90032 3190.56749
Hartree 13431.58228 28173.17494 32162.10114-11368.90495 2148.00898 1638.98909
E(xc) -5659.00347 -5654.57440 -5643.30859 -0.42465 16.82596 5.84931
Local -23707.00418-54323.90546-64574.13011 23521.54232 -7205.98855 -4399.12328
n-local -2447.24655 -2416.38015 -2433.79712 -3.52187 21.76100 -17.39340
augment 187.59044 207.94215 188.64373 0.66906 2.58844 -13.63206
Kinetic 23750.52530 23743.47159 23432.82366 4.29812 -387.54896 -110.61695
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 791.0619751 667.3948519 699.7796217 -82.4181267 -46.4528141 294.6402128
in kB 261.0392737 220.2308706 230.9173870 -27.1968172 -15.3287723 97.2271068
external PRESSURE = 237.3958438 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4855.29
direct lattice vectors reciprocal lattice vectors
16.907145444 0.032091391 -0.002710315 0.059146803 -0.000111672 0.000007668
0.032091390 16.978391077 -0.273841727 -0.000111672 0.058913987 0.000953557
-0.002710315 -0.273841727 16.918559168 0.000007668 0.000953557 0.059122123
length of vectors
16.907176118 16.980629632 16.920775424 0.059146909 0.058921809 0.059129813
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.514E+02 -.134E+03 -.210E+01 -.493E+02 0.135E+03 0.284E+01 0.248E+01 -.425E+01 -.107E+01 0.557E-03 -.358E-03 -.474E-04
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-----------------------------------------------------------------------------------------------
-.731E+02 0.656E+02 0.569E+02 0.338E-11 -.104E-11 -.406E-11 0.731E+02 -.656E+02 -.569E+02 0.448E-01 -.217E-01 0.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.39997 9.82577 16.22238 4.546093 -3.910842 -0.330067
0.06180 9.86614 16.64687 -3.954046 -4.280285 -2.295012
0.76497 8.55044 16.45931 1.365565 6.591210 2.204325
14.96657 8.49889 15.68957 -0.499617 1.789689 0.026942
15.81890 7.34647 15.52383 -0.110817 -0.062896 -0.902372
0.21112 7.43439 15.96611 1.303451 -3.976281 -1.209769
0.52270 11.56439 0.22338 -79.729308 -28.469921 -27.088260
14.66935 11.21967 16.47740 175.725614 -79.625707 2.652746
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5.38051 13.02573 6.70242 0.882059 0.037612 1.581626
8.01453 12.25071 3.29592 -0.932155 -1.424964 1.439867
8.14303 12.59377 5.77878 -0.188901 -0.287563 -0.223700
5.81174 8.89484 6.47654 0.623499 1.289322 -1.453895
5.67276 8.53643 3.97941 0.971296 1.599059 1.093023
6.25345 6.21605 15.74394 -0.028075 1.306077 0.972537
7.60745 8.29761 -0.00654 -2.248904 -0.442196 0.315868
4.05153 9.37434 2.33322 0.606690 -0.643143 -0.876578
2.71671 7.69885 1.14728 2.428165 1.705299 -0.743412
1.99518 6.53075 11.62997 0.712333 -0.798650 1.746418
2.68337 7.24487 13.99921 0.561725 -2.164408 -0.620645
4.43252 3.18503 14.69345 -1.694221 1.569745 -0.629946
8.74175 11.20657 1.68698 -0.519120 -0.579927 -0.008834
8.19899 10.39418 0.18522 -0.177085 -0.260388 1.414270
8.73284 9.38418 1.64233 -0.341758 0.869421 -0.317303
4.95957 11.60618 1.70002 0.733471 -0.396840 0.144148
6.06188 11.65806 0.27263 0.479871 -0.939154 2.219656
6.52429 12.34434 1.77895 0.504434 -0.193886 1.010879
0.08626 0.55611 7.02400 2.124505 -1.306770 1.937403
1.04913 2.42347 8.53371 0.809672 -2.003840 0.694793
3.22545 16.12818 10.42016 -2.170525 0.753708 -1.736458
2.19170 14.59624 8.89145 -1.955232 1.822527 0.228278
14.89563 0.69905 4.09666 -4.127223 0.474663 0.090148
15.69498 16.76951 6.06176 0.449811 -1.133916 -0.292675
1.95845 14.50604 4.10511 0.039732 -0.090079 -0.146166
1.29168 15.54550 1.88326 -0.341208 -1.170817 0.817174
14.91495 4.95677 0.46141 1.045028 -2.249204 1.007199
14.86544 2.46218 0.12412 -0.386634 -0.090716 0.442410
1.15887 2.34187 3.11775 -1.400478 0.642020 -1.717806
0.63525 4.31755 3.85474 -1.687022 -1.353877 -2.839616
15.96316 5.93118 2.22271 0.236555 -3.912128 -1.282809
7.14299 -0.07908 12.38053 0.009876 0.245733 0.148953
10.35449 5.88433 10.32752 0.400746 -0.845490 2.255719
14.17309 6.24093 13.62447 -0.817607 0.145243 0.974231
9.82949 5.93862 12.74382 0.283946 -0.608410 1.816738
8.17270 2.93507 14.71423 0.994500 1.378531 0.607483
10.17977 4.16399 13.76045 -0.721174 -0.324186 0.922245
10.15177 7.07879 0.26546 -0.422548 -0.761625 0.000395
8.13888 5.84231 1.24467 1.155830 -0.151747 -1.512808
4.73248 5.22022 4.33840 0.402484 0.138760 -2.017314
6.43767 3.78197 3.09332 -1.560110 1.492011 -0.610870
4.87672 4.66603 16.23893 -0.123230 -0.663754 4.068601
2.75457 6.22408 0.60904 2.694019 -2.829857 2.573373
15.31292 4.99064 3.60959 2.312712 2.480024 1.616272
0.91638 5.48055 2.38612 -0.466311 2.922633 3.313560
1.82700 7.95128 5.80506 -0.404417 -0.355719 -0.789892
8.15495 1.79040 0.66412 -0.389271 0.331558 0.100596
6.57095 1.70921 1.57990 0.935289 0.957986 -0.555717
7.90400 2.85148 2.08666 -0.150975 -0.227487 -0.404920
5.76541 3.33649 15.27759 0.618354 -1.059492 0.754348
5.27517 1.89951 16.34662 0.816563 0.710138 -0.302504
6.85170 1.92053 15.44573 -0.229442 0.085918 0.419844
9.69511 7.89635 8.16467 -0.466304 0.977901 -0.843406
11.52088 7.17021 6.57334 -1.042365 -1.136435 -3.204913
14.51446 9.22821 9.09799 -1.200092 -0.291914 0.157493
12.63123 10.12396 10.50314 0.239658 1.153841 0.123213
5.93505 8.54050 8.00938 0.959594 0.320492 1.357423
8.15051 9.69485 8.23119 -0.479201 -2.112623 1.105813
8.45614 7.72268 12.18345 -3.151357 0.767718 -2.318024
6.47911 6.47849 11.84271 0.302106 0.194092 -0.517282
4.93284 2.68926 7.08602 0.811123 0.802730 0.359295
4.15105 3.87006 8.95689 0.074778 -0.359255 0.673120
6.64633 7.19930 7.53833 -0.042465 -0.781383 -0.442576
7.26230 6.02433 5.51695 -0.645231 -0.050008 0.479486
6.37312 3.90826 5.19408 0.099964 0.290489 0.249660
15.31998 6.38038 8.56258 -3.007064 -0.488842 1.554674
2.33840 11.94389 10.21359 0.186273 1.246535 -3.071521
3.81731 15.22835 6.62916 -1.381385 -1.929010 0.694012
1.69395 11.49109 7.88258 1.232676 1.591234 0.433755
15.01309 11.34155 6.91079 1.312333 0.314536 -1.009626
0.13681 12.74174 7.30018 -0.432875 -0.203335 -0.292285
1.87498 11.43195 3.53613 -0.519383 -0.037263 0.427649
16.73276 10.07321 3.12378 0.426105 1.195947 0.894937
12.24251 8.09521 0.80629 1.019468 -0.096154 0.754877
12.31277 9.45233 2.89363 1.024170 -0.710730 -0.666878
16.51159 8.36530 3.48621 -1.464921 -0.326382 -1.285416
16.46412 7.07863 1.36566 -1.404938 1.220683 0.178579
11.83424 2.85747 1.71406 1.226818 1.568254 -1.212574
12.86559 5.25364 1.78414 -0.223635 -1.269408 -1.788501
14.12786 4.52798 14.53300 -1.336762 0.344763 0.771126
13.16425 11.21591 5.77672 0.216578 -0.143491 -0.230486
12.22463 10.13777 4.68326 0.992791 0.378616 0.089882
13.24929 11.51109 3.96803 -0.700706 -0.568402 1.125144
15.22902 8.16554 5.51211 -3.002079 1.830029 0.374699
13.24944 8.26844 5.64224 0.824788 1.516201 -0.688967
14.31860 9.32303 6.77677 -0.766960 0.064768 -2.620872
10.30132 13.41503 13.45778 1.602343 2.006044 -0.802056
10.76549 15.26340 15.02068 0.506514 -0.326153 -1.460746
13.34603 0.06768 12.18987 -0.733067 -1.332713 0.164379
13.01986 15.04416 10.47996 -0.449756 -0.159092 0.846992
7.88651 11.41705 13.48708 1.188212 0.159001 -1.047207
10.26383 11.97739 13.27183 -1.703063 -0.862319 -2.748063
9.95918 11.49330 9.08541 -0.306671 0.013687 0.289928
7.57448 10.69762 9.45946 -0.151768 1.020402 0.389447
3.33266 9.56488 15.46504 0.806040 0.271190 -0.930683
4.11031 9.30305 13.08717 -0.055922 -0.618636 -0.045514
6.77450 12.73580 13.41896 -2.271332 -0.880114 0.290857
6.09934 12.55398 16.07097 -3.099336 -1.480333 -2.145468
4.34895 11.59908 -0.05816 -0.817306 -0.583273 0.784819
5.30190 15.96207 11.69552 -2.912829 -3.495950 -2.613242
12.67497 2.45479 11.32244 0.380275 0.802449 -1.137823
11.73710 5.09384 6.92457 -0.653817 -0.757915 1.858289
11.99810 4.68973 11.58348 -0.081465 -2.194663 -2.420104
13.31444 8.98611 13.14910 -1.022655 -0.197510 -0.171365
13.52045 7.92097 10.96564 0.912385 0.901922 0.069252
9.34230 7.30538 10.68456 2.120159 1.532192 2.542077
9.00008 8.89115 12.84650 2.324434 -0.603786 -0.264094
9.22249 14.18260 14.99760 0.088962 -0.600890 -0.164248
11.09504 12.49439 14.78638 -2.493677 -0.921312 1.104836
8.18217 9.19101 14.78462 0.205644 0.819971 0.212653
6.41979 10.65560 15.25714 3.326368 0.876784 0.416580
6.41821 13.69808 3.02332 -0.394562 1.075066 -2.418825
7.43117 13.19995 0.67789 -1.789329 2.605692 -0.220022
4.43246 15.62905 15.70927 1.033761 -1.168501 0.550266
13.14773 9.81387 14.76959 -1.658059 0.623684 -0.537513
12.17129 10.91039 15.74480 -0.285546 -0.671061 -1.860320
12.41753 11.27423 13.98233 -0.412673 -0.888887 0.265162
9.94226 8.00304 15.58460 0.752702 0.806740 -0.030310
10.84528 9.07780 16.71791 -0.137913 0.441182 -0.417088
11.73429 7.91750 15.68306 -0.849435 0.956227 -0.177562
1.61963 1.77462 7.14762 -0.356986 -0.491205 -4.151004
3.05204 0.05520 5.91791 -2.193448 0.423074 -1.045389
0.80646 0.89273 2.42740 1.752898 0.823873 0.304312
15.87025 2.03576 3.81949 -0.364830 1.416200 -0.034443
16.63157 0.34162 10.75070 -0.986778 1.378453 -0.887154
16.13470 0.30534 8.33609 -1.356179 1.234026 1.317347
15.67071 4.62897 8.16589 0.197731 -1.913779 1.029594
16.05072 4.66883 10.67701 0.620052 -1.841529 -0.818113
3.00221 -0.14768 14.74940 -0.632953 0.550384 -0.983306
1.22344 1.67719 14.58779 1.912310 -0.048341 -2.880629
1.04657 1.56869 10.45085 1.319238 -1.465957 2.944100
3.64596 0.61573 10.72044 -1.565213 -0.276566 3.676390
4.10534 16.14587 12.53051 2.191815 -3.001581 0.936395
13.39942 0.36380 6.64198 -0.587588 1.765368 1.343602
15.97952 12.17220 0.02416 2.343446 5.663390 1.964496
1.81475 7.75532 9.32537 -0.251497 -4.025333 -3.041138
7.09046 16.21157 11.35929 3.464285 0.630631 6.044753
2.86986 2.71452 10.63854 3.821941 -7.443751 1.039412
14.50099 6.14701 9.42853 26.385768 -1.390302 -1.163640
14.34155 7.03787 7.26662 2.499518 3.093007 -0.953846
4.52012 15.20130 11.01836 4.752482 8.505177 -2.522101
12.41936 0.62521 14.77972 -1.045465 -4.375213 -2.874434
13.12018 1.23835 7.27490 1.040456 -5.036195 -3.715755
3.20646 16.57359 2.92408 0.458817 -0.717507 8.292399
1.32365 11.83030 0.49067 77.331543 27.708509 26.335315
13.96871 11.53752 16.47005 -175.095541 79.163593 -2.133815
15.49579 6.01642 14.74591 1.023289 1.887672 1.952734
16.66093 12.95860 12.12458 0.465097 0.286664 -0.403522
3.91587 8.62657 9.69227 118.391599 6.044593 -19.780646
16.41913 8.02107 9.74139 -63.460707 -22.372103 -3.920003
2.59670 3.21355 5.65305 -1.426447 0.592970 -1.442342
7.61417 0.81772 7.02586 1.030409 -1.056580 0.535715
5.35652 0.74601 10.41364 4.011488 -3.764497 -0.347415
8.42409 14.47836 12.02665 52.384310 -25.320812 56.790966
7.00391 11.22078 7.67546 0.195215 -2.221331 0.818802
2.98241 5.75445 15.44888 -3.021765 4.744381 15.395962
1.60564 4.11924 9.86142 -59.989290 22.415188 -74.874978
4.64689 1.24085 12.54287 0.374399 4.125805 -0.499672
0.83245 15.12460 6.60027 -0.610481 -3.469639 -2.418100
15.87168 0.56937 2.06639 -1.454207 1.728756 -3.700503
12.88294 6.48786 7.74215 -1.302706 -2.886826 3.828833
16.00990 6.29777 11.32848 38.900250 0.257112 17.935829
11.57367 6.11679 14.78792 -0.321180 -0.257325 2.125839
2.84034 6.99471 3.29422 1.098020 -0.719653 0.885611
13.34610 5.94470 5.47071 -90.606192 -24.628665 -32.269934
16.38204 8.70348 7.53291 25.340361 119.602364 78.449295
9.92459 9.42614 10.17361 -1.707286 1.393432 0.769629
5.21536 6.24687 9.54373 -0.721031 4.545955 6.561734
3.96742 13.70023 12.22903 -0.751869 -24.824073 66.606271
5.27409 0.02004 8.89042 -3.294792 0.385102 2.534338
2.31321 13.03927 5.74556 -0.905263 -1.399038 -2.349846
14.03206 6.62438 0.08711 -0.858126 -6.362774 -8.585712
11.36170 0.40959 -0.04920 -39.838094 -47.330751 43.892981
13.71736 1.93316 13.27792 25.572689 6.325228 -50.313418
11.45640 12.74348 11.11391 1.721681 1.803937 0.156102
6.10872 10.80858 11.81526 0.231729 -2.064790 -3.253810
13.36206 0.26327 9.41720 13.669426 -50.897383 37.187087
12.69935 2.86423 5.61496 -4.414688 24.775616 -84.149715
11.05491 7.02994 9.28123 -0.121881 1.280798 1.159651
6.69279 14.20388 15.03963 0.678764 -2.054876 4.325449
4.37126 15.27117 4.51918 8.956507 -13.943378 47.668345
2.82397 0.22645 1.34498 -198.288278 330.754371 -170.851307
15.91996 2.43130 6.52659 -1.310719 1.083052 1.957056
16.83949 2.49507 12.09515 -1.305338 3.243367 6.265913
-----------------------------------------------------------------------------------
total drift: 0.011582 -0.004177 -0.002030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2628.4611879387 eV
energy without entropy= -2628.5103740842 energy(sigma->0) = -2628.47758332
d Force =-0.6206034E+03[-0.162E+04, 0.381E+03] d Energy =-0.2248885E+03-0.396E+03
d Force = 0.9561436E+01[-0.387E+04, 0.389E+04] d Ewald = 0.3913253E+03-0.382E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 224.888541 1 .order 583.200932 -387.843006 1554.244869
(g-gl).g = 0.388E+03 g.g = 0.388E+03 gl.gl = 0.000E+00
g(Force) = 0.374E+03 g(Stress)= 0.136E+02 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.19970 (harmonic = 0.19970) maximal distance =0.12248459
next E = -2892.076658 (d E = -38.72693)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.9554796E+02 (-0.3557801E+04)
number of electron 1439.9999992 magnetization
augmentation part 48.6293602 magnetization
free energy = -0.272400914068E+04 energy without entropy= -0.272391930678E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------