vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.10.25 15:16:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = 2
NSW = 2000
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.75 0.73
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= 953
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 233
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
0.29273412 0.68413168 0.11117740
0.35573108 0.68686571 0.02491543
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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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8.05486472 10.13170026 1.44191653
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13.37161585 6.26296372 11.46256635
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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 2777783. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 161292. kBytes
fftplans : 385752. kBytes
grid : 871256. kBytes
one-center: 1428. kBytes
wavefun : 1328055. 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 3842 (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 : 1914
total energy-change (2. order) : 0.7541436E+04 (-0.6037047E+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 = 18270.75671895
-Hartree energ DENC = -71530.84469965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4991.64017721
PAW double counting = 42861.99241897 -43086.86273295
entropy T*S EENTRO = 0.01956727
eigenvalues EBANDS = -4121.86740593
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7541.43588997 eV
energy without entropy = 7541.41632271 energy(sigma->0) = 7541.42936755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2420
total energy-change (2. order) :-0.9678950E+04 (-0.9267024E+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 = 18270.75671895
-Hartree energ DENC = -71530.84469965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4991.64017721
PAW double counting = 42861.99241897 -43086.86273295
entropy T*S EENTRO = -0.02980179
eigenvalues EBANDS = -13800.76825522
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2137.51432837 eV
energy without entropy = -2137.48452659 energy(sigma->0) = -2137.50439444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2260
total energy-change (2. order) :-0.9138792E+03 (-0.8972464E+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 = 18270.75671895
-Hartree energ DENC = -71530.84469965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4991.64017721
PAW double counting = 42861.99241897 -43086.86273295
entropy T*S EENTRO = -0.04864641
eigenvalues EBANDS = -14714.62859603
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3051.39351379 eV
energy without entropy = -3051.34486739 energy(sigma->0) = -3051.37729833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2380
total energy-change (2. order) :-0.3014034E+02 (-0.2992355E+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 = 18270.75671895
-Hartree energ DENC = -71530.84469965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4991.64017721
PAW double counting = 42861.99241897 -43086.86273295
entropy T*S EENTRO = -0.04351896
eigenvalues EBANDS = -14744.77406501
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3081.53385533 eV
energy without entropy = -3081.49033637 energy(sigma->0) = -3081.51934901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2500
total energy-change (2. order) :-0.1032697E+01 (-0.1030545E+01)
number of electron 1440.0000043 magnetization
augmentation part 55.9773166 magnetization
Broyden mixing:
rms(total) = 0.89404E+01 rms(broyden)= 0.89325E+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 = 18270.75671895
-Hartree energ DENC = -71530.84469965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4991.64017721
PAW double counting = 42861.99241897 -43086.86273295
entropy T*S EENTRO = -0.04331934
eigenvalues EBANDS = -14745.80696134
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3082.56655203 eV
energy without entropy = -3082.52323270 energy(sigma->0) = -3082.55211226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2236
total energy-change (2. order) : 0.1855082E+03 (-0.3477873E+02)
number of electron 1440.0000038 magnetization
augmentation part 50.9445161 magnetization
Broyden mixing:
rms(total) = 0.51951E+01 rms(broyden)= 0.51918E+01
rms(prec ) = 0.57553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
1.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -73175.97766962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5089.73315707
PAW double counting = 67853.14847806 -68101.26197663
entropy T*S EENTRO = -0.11708872
eigenvalues EBANDS = -12989.94185849
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2897.05839326 eV
energy without entropy = -2896.94130454 energy(sigma->0) = -2897.01936368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2524
total energy-change (2. order) : 0.2368571E+02 (-0.1678318E+02)
number of electron 1440.0000042 magnetization
augmentation part 52.9782198 magnetization
Broyden mixing:
rms(total) = 0.33051E+01 rms(broyden)= 0.33012E+01
rms(prec ) = 0.39468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
1.8312 0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -74018.48472179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5135.68092681
PAW double counting = 88533.33405969 -88786.04713796
entropy T*S EENTRO = -0.08182304
eigenvalues EBANDS = -12165.13255571
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2873.37268694 eV
energy without entropy = -2873.29086391 energy(sigma->0) = -2873.34541260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2492
total energy-change (2. order) : 0.1662052E+02 (-0.6952767E+01)
number of electron 1440.0000041 magnetization
augmentation part 51.4309946 magnetization
Broyden mixing:
rms(total) = 0.16964E+01 rms(broyden)= 0.16936E+01
rms(prec ) = 0.20632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
2.1165 0.7666 0.5987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -74591.18799019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5175.17963311
PAW double counting = 105884.98644610 -106142.93036139
entropy T*S EENTRO = 0.03829456
eigenvalues EBANDS = -11610.19674978
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2856.75216251 eV
energy without entropy = -2856.79045707 energy(sigma->0) = -2856.76492737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) : 0.1612350E+01 (-0.2506543E+01)
number of electron 1440.0000039 magnetization
augmentation part 50.8297261 magnetization
Broyden mixing:
rms(total) = 0.11622E+01 rms(broyden)= 0.11597E+01
rms(prec ) = 0.15688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0835
2.2187 1.0623 0.5919 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -74851.85644942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5190.28397798
PAW double counting = 114922.21620215 -115180.68944718
entropy T*S EENTRO = -0.11210750
eigenvalues EBANDS = -11362.34055393
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2855.13981283 eV
energy without entropy = -2855.02770533 energy(sigma->0) = -2855.10244366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) : 0.6445334E+00 (-0.1253393E+01)
number of electron 1440.0000039 magnetization
augmentation part 50.6173260 magnetization
Broyden mixing:
rms(total) = 0.99160E+00 rms(broyden)= 0.98788E+00
rms(prec ) = 0.13567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
2.2554 1.3152 0.6012 0.6012 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -74915.41215361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5193.33498934
PAW double counting = 118883.95819946 -119141.25734208
entropy T*S EENTRO = -0.04108109
eigenvalues EBANDS = -11302.43645653
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2854.49527945 eV
energy without entropy = -2854.45419836 energy(sigma->0) = -2854.48158575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2516
total energy-change (2. order) : 0.7196875E+00 (-0.6139559E+00)
number of electron 1440.0000039 magnetization
augmentation part 50.7963398 magnetization
Broyden mixing:
rms(total) = 0.61579E+00 rms(broyden)= 0.61192E+00
rms(prec ) = 0.80226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9931
2.2468 1.6191 0.6754 0.6754 0.4693 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -74913.56873934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5193.54600152
PAW double counting = 120691.68716435 -120948.03462940
entropy T*S EENTRO = -0.02350286
eigenvalues EBANDS = -11304.74045129
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.77559195 eV
energy without entropy = -2853.75208908 energy(sigma->0) = -2853.76775766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2332
total energy-change (2. order) : 0.3792438E+00 (-0.2504335E+00)
number of electron 1440.0000040 magnetization
augmentation part 50.8602018 magnetization
Broyden mixing:
rms(total) = 0.31421E+00 rms(broyden)= 0.31274E+00
rms(prec ) = 0.40149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
2.2454 1.7855 0.7100 0.6261 0.6261 0.4309 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -74922.94379966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5192.92098257
PAW double counting = 122021.27854251 -122276.55161946
entropy T*S EENTRO = -0.09234854
eigenvalues EBANDS = -11295.36667067
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.39634818 eV
energy without entropy = -2853.30399964 energy(sigma->0) = -2853.36556533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2380
total energy-change (2. order) : 0.4931727E-01 (-0.1345201E+00)
number of electron 1440.0000039 magnetization
augmentation part 50.8815739 magnetization
Broyden mixing:
rms(total) = 0.19816E+00 rms(broyden)= 0.19697E+00
rms(prec ) = 0.25688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9379
2.2126 1.8968 0.9507 0.6445 0.6445 0.5198 0.3643 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -74931.23787386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5193.03748060
PAW double counting = 122580.17237207 -122835.06884716
entropy T*S EENTRO = -0.10868704
eigenvalues EBANDS = -11287.50004060
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34703091 eV
energy without entropy = -2853.23834387 energy(sigma->0) = -2853.31080190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.1646442E-02 (-0.8113267E-01)
number of electron 1440.0000040 magnetization
augmentation part 50.8677283 magnetization
Broyden mixing:
rms(total) = 0.18307E+00 rms(broyden)= 0.18185E+00
rms(prec ) = 0.25134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9007
2.1561 1.9536 1.1172 0.6923 0.6923 0.5136 0.4040 0.3147 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -74947.97420781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5193.31621211
PAW double counting = 122798.07766504 -123052.81898691
entropy T*S EENTRO = -0.10988445
eigenvalues EBANDS = -11271.19804039
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34867735 eV
energy without entropy = -2853.23879290 energy(sigma->0) = -2853.31204920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2356
total energy-change (2. order) : 0.1100224E-01 (-0.1200331E-01)
number of electron 1440.0000039 magnetization
augmentation part 50.8488171 magnetization
Broyden mixing:
rms(total) = 0.11249E+00 rms(broyden)= 0.11125E+00
rms(prec ) = 0.16106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
2.0970 2.0970 1.2383 0.7770 0.6597 0.6597 0.4727 0.3883 0.2736 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -74959.60388683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5193.59133073
PAW double counting = 122830.13478513 -123084.83517623
entropy T*S EENTRO = -0.08823573
eigenvalues EBANDS = -11259.89505725
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.33767511 eV
energy without entropy = -2853.24943938 energy(sigma->0) = -2853.30826320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) : 0.3988108E-02 (-0.8279516E-02)
number of electron 1440.0000040 magnetization
augmentation part 50.8605416 magnetization
Broyden mixing:
rms(total) = 0.63423E-01 rms(broyden)= 0.63112E-01
rms(prec ) = 0.86903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
2.1982 2.1982 1.4026 0.9070 0.6729 0.6729 0.5836 0.4091 0.3546 0.2707
0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -74971.63082938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5193.77352851
PAW double counting = 122830.04053289 -123084.69303319
entropy T*S EENTRO = -0.12588400
eigenvalues EBANDS = -11248.05656690
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.33368700 eV
energy without entropy = -2853.20780300 energy(sigma->0) = -2853.29172567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.7202550E-02 (-0.3610148E-02)
number of electron 1440.0000040 magnetization
augmentation part 50.8732263 magnetization
Broyden mixing:
rms(total) = 0.75158E-01 rms(broyden)= 0.74847E-01
rms(prec ) = 0.99038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
2.2752 2.2752 1.2701 1.1678 0.6885 0.6309 0.6309 0.4308 0.3843 0.2726
0.2726 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -74985.30266941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.06479691
PAW double counting = 122819.24047050 -123073.85465092
entropy T*S EENTRO = -0.12956577
eigenvalues EBANDS = -11234.71783593
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34088955 eV
energy without entropy = -2853.21132378 energy(sigma->0) = -2853.29770096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) :-0.1406869E-03 (-0.3440399E-02)
number of electron 1440.0000040 magnetization
augmentation part 50.8410162 magnetization
Broyden mixing:
rms(total) = 0.53178E-01 rms(broyden)= 0.52556E-01
rms(prec ) = 0.71248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
2.3889 2.3889 1.3267 1.3267 0.6836 0.6836 0.6834 0.6163 0.3849 0.3849
0.2678 0.2408 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -74992.49741321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.21204229
PAW double counting = 122808.00148852 -123062.60217165
entropy T*S EENTRO = -0.11604351
eigenvalues EBANDS = -11227.69749774
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34103024 eV
energy without entropy = -2853.22498673 energy(sigma->0) = -2853.30234907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2068
total energy-change (2. order) :-0.2167614E-02 (-0.1662689E-02)
number of electron 1440.0000040 magnetization
augmentation part 50.8473707 magnetization
Broyden mixing:
rms(total) = 0.24230E-01 rms(broyden)= 0.24073E-01
rms(prec ) = 0.38555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
2.4733 2.4733 1.4087 1.4087 0.8512 0.7015 0.6293 0.6293 0.4685 0.3697
0.3697 0.2671 0.2381 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -75001.97837966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.40399953
PAW double counting = 122786.22592283 -123040.80611150
entropy T*S EENTRO = -0.11666750
eigenvalues EBANDS = -11218.43052662
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34319785 eV
energy without entropy = -2853.22653034 energy(sigma->0) = -2853.30430868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2252
total energy-change (2. order) :-0.1880602E-02 (-0.9071178E-03)
number of electron 1440.0000040 magnetization
augmentation part 50.8525002 magnetization
Broyden mixing:
rms(total) = 0.20586E-01 rms(broyden)= 0.20470E-01
rms(prec ) = 0.31297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
2.5349 2.5349 1.5584 1.5584 0.8844 0.8844 0.6163 0.6163 0.6122 0.3830
0.3830 0.3248 0.2663 0.2388 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -75008.61167825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.51337121
PAW double counting = 122771.49468236 -123026.05678534
entropy T*S EENTRO = -0.12970208
eigenvalues EBANDS = -11211.91353143
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34507845 eV
energy without entropy = -2853.21537637 energy(sigma->0) = -2853.30184443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1595843E-02 (-0.4826750E-03)
number of electron 1440.0000040 magnetization
augmentation part 50.8444314 magnetization
Broyden mixing:
rms(total) = 0.15714E-01 rms(broyden)= 0.15624E-01
rms(prec ) = 0.24396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
2.6560 2.6560 1.7925 1.4662 0.9998 0.9998 0.6568 0.6568 0.5302 0.5302
0.3754 0.3754 0.3049 0.2658 0.2393 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -75014.66387834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.63532774
PAW double counting = 122746.20504031 -123000.76858321
entropy T*S EENTRO = -0.11797690
eigenvalues EBANDS = -11205.99516896
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34667429 eV
energy without entropy = -2853.22869739 energy(sigma->0) = -2853.30734866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1023853E-02 (-0.2602240E-03)
number of electron 1440.0000040 magnetization
augmentation part 50.8478419 magnetization
Broyden mixing:
rms(total) = 0.11428E-01 rms(broyden)= 0.11368E-01
rms(prec ) = 0.16250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
3.1816 2.4741 1.9593 1.4790 1.2123 0.8003 0.8003 0.6279 0.6279 0.6160
0.4010 0.3714 0.3714 0.2926 0.2659 0.2392 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -75019.62187991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.70717904
PAW double counting = 122723.71559851 -122978.27788779
entropy T*S EENTRO = -0.12139870
eigenvalues EBANDS = -11201.10787437
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34769815 eV
energy without entropy = -2853.22629945 energy(sigma->0) = -2853.30723191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.6795250E-03 (-0.1195046E-03)
number of electron 1440.0000040 magnetization
augmentation part 50.8484962 magnetization
Broyden mixing:
rms(total) = 0.64996E-02 rms(broyden)= 0.64731E-02
rms(prec ) = 0.96134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
3.7011 2.4260 2.1300 1.4025 1.4025 0.8797 0.8797 0.6471 0.6471 0.5975
0.5651 0.3791 0.3791 0.3408 0.3045 0.2659 0.2391 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -75022.32220404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.72622057
PAW double counting = 122711.05596141 -122965.61316714
entropy T*S EENTRO = -0.12313925
eigenvalues EBANDS = -11198.43061428
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34837767 eV
energy without entropy = -2853.22523842 energy(sigma->0) = -2853.30733125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2180
total energy-change (2. order) :-0.5263509E-03 (-0.5867684E-04)
number of electron 1440.0000040 magnetization
augmentation part 50.8457368 magnetization
Broyden mixing:
rms(total) = 0.40523E-02 rms(broyden)= 0.40245E-02
rms(prec ) = 0.63783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9817
4.1035 2.4480 2.1129 1.6936 1.2363 1.0473 0.9611 0.6533 0.6533 0.6105
0.6105 0.4450 0.3769 0.3769 0.3132 0.3132 0.2660 0.2391 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -75023.99207127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.73622254
PAW double counting = 122702.63988112 -122957.19811511
entropy T*S EENTRO = -0.12179012
eigenvalues EBANDS = -11196.77159626
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34890402 eV
energy without entropy = -2853.22711390 energy(sigma->0) = -2853.30830732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.3496353E-03 (-0.2338170E-04)
number of electron 1440.0000040 magnetization
augmentation part 50.8458969 magnetization
Broyden mixing:
rms(total) = 0.23860E-02 rms(broyden)= 0.23766E-02
rms(prec ) = 0.39480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0103
4.4599 2.4193 2.1657 1.9454 1.2628 1.2628 0.8498 0.8498 0.6424 0.6424
0.6364 0.5937 0.3972 0.3827 0.3827 0.3086 0.3086 0.2660 0.2391 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -75024.82152673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.72564304
PAW double counting = 122700.98652584 -122955.54216475
entropy T*S EENTRO = -0.12161099
eigenvalues EBANDS = -11195.93468514
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34925366 eV
energy without entropy = -2853.22764266 energy(sigma->0) = -2853.30871666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1996
total energy-change (2. order) :-0.2455019E-03 (-0.1065821E-04)
number of electron 1440.0000040 magnetization
augmentation part 50.8461241 magnetization
Broyden mixing:
rms(total) = 0.19604E-02 rms(broyden)= 0.19552E-02
rms(prec ) = 0.32758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
4.7263 2.3814 2.3814 1.9645 1.3375 1.3375 0.9147 0.9147 0.6481 0.6481
0.6726 0.5286 0.5286 0.3865 0.3865 0.3696 0.3065 0.3065 0.2660 0.2391
0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -75025.25350213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.71651956
PAW double counting = 122703.51046073 -122958.06537543
entropy T*S EENTRO = -0.12144920
eigenvalues EBANDS = -11195.49471776
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34949916 eV
energy without entropy = -2853.22804996 energy(sigma->0) = -2853.30901609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) :-0.1018220E-03 (-0.5724581E-05)
number of electron 1440.0000040 magnetization
augmentation part 50.8458712 magnetization
Broyden mixing:
rms(total) = 0.13209E-02 rms(broyden)= 0.13169E-02
rms(prec ) = 0.21576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0460
5.0606 2.5339 2.5339 1.8337 1.7182 1.1664 1.1664 0.8234 0.8234 0.6491
0.6491 0.6104 0.6104 0.4317 0.3767 0.3767 0.1912 0.2391 0.2660 0.3355
0.3084 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -75025.48616271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.71171317
PAW double counting = 122705.44033369 -122959.99585597
entropy T*S EENTRO = -0.12123183
eigenvalues EBANDS = -11195.25696241
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34960098 eV
energy without entropy = -2853.22836915 energy(sigma->0) = -2853.30919037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1636
total energy-change (2. order) :-0.7674180E-04 (-0.2317013E-05)
number of electron 1440.0000040 magnetization
augmentation part 50.8460165 magnetization
Broyden mixing:
rms(total) = 0.70536E-03 rms(broyden)= 0.70315E-03
rms(prec ) = 0.12012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
5.4355 2.8669 2.4481 1.9290 1.9290 1.2519 1.2519 0.8818 0.8818 0.6494
0.6494 0.6251 0.6251 0.5791 0.4212 0.3771 0.3771 0.1912 0.2391 0.2660
0.3343 0.3069 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -75025.65585434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.70697835
PAW double counting = 122706.94313584 -122961.49990746
entropy T*S EENTRO = -0.12147081
eigenvalues EBANDS = -11195.08112437
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34967772 eV
energy without entropy = -2853.22820692 energy(sigma->0) = -2853.30918746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1540
total energy-change (2. order) :-0.3136653E-04 (-0.9578302E-06)
number of electron 1440.0000040 magnetization
augmentation part 50.8461766 magnetization
Broyden mixing:
rms(total) = 0.46550E-03 rms(broyden)= 0.46405E-03
rms(prec ) = 0.78091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
5.7041 3.1265 2.3897 2.0159 2.0159 1.2945 1.2945 0.9426 0.9426 0.7290
0.7290 0.6459 0.6459 0.5676 0.5676 0.1912 0.4187 0.3773 0.3773 0.2391
0.2660 0.3335 0.3068 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -75025.73489089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.70428074
PAW double counting = 122707.29305894 -122961.85042111
entropy T*S EENTRO = -0.12154038
eigenvalues EBANDS = -11194.99876146
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34970909 eV
energy without entropy = -2853.22816871 energy(sigma->0) = -2853.30919563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1492
total energy-change (2. order) :-0.1309481E-04 (-0.5421337E-06)
number of electron 1440.0000040 magnetization
augmentation part 50.8460938 magnetization
Broyden mixing:
rms(total) = 0.37764E-03 rms(broyden)= 0.37681E-03
rms(prec ) = 0.59075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
5.9514 3.3710 2.3556 2.3556 1.8531 1.2857 1.2857 1.2704 0.8779 0.8779
0.6469 0.6469 0.6571 0.5954 0.5954 0.5037 0.1912 0.4202 0.3769 0.3769
0.2391 0.2660 0.3331 0.3069 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -75025.75473714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.70342155
PAW double counting = 122707.45339945 -122962.01080253
entropy T*S EENTRO = -0.12156816
eigenvalues EBANDS = -11194.97800042
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34972219 eV
energy without entropy = -2853.22815403 energy(sigma->0) = -2853.30919947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.6554539E-05 (-0.3104975E-06)
number of electron 1440.0000040 magnetization
augmentation part 50.8460938 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2053.78657897
Ewald energy TEWEN = 18270.75671895
-Hartree energ DENC = -75025.76421331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5194.70350614
PAW double counting = 122707.55566640 -122962.11291309
entropy T*S EENTRO = -0.12148164
eigenvalues EBANDS = -11194.96885831
atomic energy EATOM = 58102.81526715
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2853.34972874 eV
energy without entropy = -2853.22824710 energy(sigma->0) = -2853.30923486
--------------------------------------------------------------------------------------------------------
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 -52.9947 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 -54.2430 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 -55.9247
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 -55.4595 104 -54.1530 105 -56.8722
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 -54.6461 125 -54.4762
126 -52.9485 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 -53.4433 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 -54.0873 173 -54.2462 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 -53.7351 194 -54.7052 195 -54.5645
196 -53.1631 197 -53.7713 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
221 -54.5058 222 -54.6428 223 -54.4765 224 -52.0633 225 -52.7863
226 -55.9288 227 -56.1229 228 -55.4707 229 -54.2025 230 -54.7430
231 -55.4996 232 -54.9023 233 -55.1113 234 -55.0870 235 -54.4534
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
246 -37.3968 247 -37.5381 248 -37.3959 249 -37.1136 250 -37.5325
251 -36.8480 252 -37.2190 253 -36.6390 254 -36.9778 255 -38.3023
256 -36.7921 257 -36.9449 258 -36.5161 259 -37.1113 260 -37.5831
261 -37.3168 262 -36.5731 263 -37.1195 264 -37.3706 265 -36.8309
266 -38.0379 267 -37.5735 268 -37.7794 269 -37.0460 270 -37.8060
271 -37.7065 272 -38.0096 273 -38.9796 274 -36.7568 275 -36.3743
276 -36.8802 277 -36.5697 278 -36.9056 279 -39.0957 280 -39.8326
281 -38.9623 282 -37.2659 283 -37.4914 284 -37.3404 285 -37.6829
286 -37.1401 287 -37.2148 288 -37.1737 289 -37.0052 290 -37.8686
291 -36.7917 292 -37.1782 293 -37.6143 294 -36.7481 295 -36.5901
296 -36.6565 297 -36.6109 298 -37.0144 299 -37.5689 300 -39.5560
301 -37.9629 302 -39.1396 303 -39.1345 304 -38.0210 305 -37.9304
306 -36.5666 307 -37.5507 308 -38.4889 309 -37.2028 310 -39.4652
311 -38.6836 312 -38.4858 313 -39.5955 314 -38.9972 315 -36.8996
316 -37.6275 317 -37.1402 318 -37.1080 319 -37.2129 320 -37.0490
321 -37.3921 322 -37.2432 323 -37.9787 324 -38.9627 325 -38.1813
326 -38.6235 327 -36.9633 328 -36.2600 329 -36.4078 330 -36.4672
331 -37.0700 332 -36.6805 333 -36.7594 334 -38.2348 335 -38.4736
336 -37.0297 337 -37.1660 338 -37.6801 339 -37.7356 340 -38.4068
341 -37.2176 342 -38.3938 343 -37.2898 344 -37.6242 345 -37.1071
346 -38.5321 347 -39.5373 348 -38.0009 349 -37.9179 350 -37.2399
351 -36.7674 352 -36.7270 353 -36.5508 354 -36.7832 355 -37.0359
356 -36.9438 357 -36.9907 358 -37.6150 359 -36.7852 360 -37.1101
361 -38.0090 362 -36.5307 363 -36.6225 364 -36.5127 365 -40.1651
366 -37.2379 367 -38.0178 368 -37.4675 369 -36.4430 370 -35.7540
371 -35.9020 372 -38.5047 373 -38.3922 374 -37.3545 375 -38.0092
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381 -40.6029 382 -36.5253 383 -37.8326 384 -39.1295 385 -37.0443
386 -38.2142 387 -39.7546 388 -37.6809 389 -37.0863 390 -37.3491
391 -37.5134 392 -39.3941 393 -37.5454 394 -37.9949 395 -37.6993
396 -36.3250 397 -36.1317 398 -35.9410 399 -36.5056 400 -36.4493
401 -36.3875 402 -39.7064 403 -37.8946 404 -40.1050 405 -38.8106
406 -37.5474 407 -38.2689 408 -37.5384 409 -36.4885 410 -37.6753
411 -39.5003 412 -40.7425 413 -39.5027 414 -37.8841 415 -38.8959
416 -69.8004 417 -69.9977 418 -70.2003 419 -71.7622 420 -69.8488
421 -71.2751 422 -70.5486 423 -69.7955 424 -69.3659 425 -70.1424
426 -74.1105 427 -74.2837 428 -76.2739 429 -75.6053 430 -74.3297
431 -74.8308 432 -76.2025 433 -75.6133 434 -78.5459 435 -73.8628
436 -76.6605 437 -76.8688 438 -74.8263 439 -76.4705 440 -76.0285
441 -76.6279 442 -78.1574 443 -73.8154 444 -76.1854 445 -75.8484
446 -74.4541 447 -75.2490 448 -77.4525 449 -76.1666 450 -74.4538
451 -79.0032 452 -75.9083 453 -76.5442 454 -74.0269 455 -74.1421
456 -75.3606 457 -76.1873 458 -73.5732 459 -73.5200 460 -78.1010
461 -76.7795 462 -74.1356 463 -75.9616 464 -76.3871 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
band No. band energies occupation
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128 -13.6971 2.00000
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344 -6.7476 2.00000
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350 -6.6267 2.00000
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360 -6.4130 2.00000
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370 -6.2323 2.00000
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373 -6.1968 2.00000
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376 -6.1073 2.00000
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383 -5.9876 2.00000
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392 -5.8598 2.00000
393 -5.8470 2.00000
394 -5.8086 2.00000
395 -5.7922 2.00000
396 -5.7791 2.00000
397 -5.7671 2.00000
398 -5.7459 2.00000
399 -5.7176 2.00000
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401 -5.6998 2.00000
402 -5.6843 2.00000
403 -5.6758 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2053.78658 2053.78658 2053.78658
Ewald -7405.91226 9194.10445 16481.62271-13569.28779 5626.64167 2703.95890
Hartree 13292.98798 28255.73955 33477.04331-12631.38848 2625.65352 1759.53972
E(xc) -5610.43810 -5604.58289 -5596.65292 -0.09110 15.81681 4.83686
Local -23516.04324-55065.97372-67311.97370 26197.91283 -7974.60724 -4322.65943
n-local -2314.97440 -2318.31781 -2307.91622 -7.61167 13.09386 0.47998
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Kinetic 23455.54156 23477.48161 23171.91346 30.18374 -463.69111 -142.40568
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 146.7260118 187.9614468 153.3319290 18.5737762 -158.4935091 -1.5688688
in kB 50.8968093 65.2006947 53.1882919 6.4429336 -54.9787580 -0.5442144
external PRESSURE = 56.4285986 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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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.171E+02 -.113E+02 -.282E+02 0.131E-11 -.389E-11 -.227E-12 0.171E+02 0.113E+02 0.282E+02 -.361E-02 -.875E-02 0.170E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.27302 9.75639 16.13920 -2.489634 2.341537 -0.179667
16.59721 9.80980 16.48162 2.095068 2.786514 1.358714
0.78198 8.70535 16.37823 -0.876299 -1.166730 -0.757427
14.68055 8.59781 15.63404 0.992142 -0.786884 -1.020768
15.49949 7.42070 15.46486 1.463155 0.088283 -1.273581
0.23524 7.47452 15.85690 -0.809938 1.508120 -0.385800
0.29462 11.24482 0.32821 4.120023 2.154846 1.563813
14.61524 11.14794 16.40279 -3.825565 1.957111 0.018109
15.64530 4.82348 15.05078 2.165503 1.513665 -0.879633
16.49856 4.62213 16.14008 1.091718 0.094550 -1.246396
0.49926 3.36550 16.30730 0.553868 -0.221412 -2.035289
15.45726 3.76916 14.11183 2.695814 -0.599538 0.272584
16.07619 2.50392 14.29933 -2.062455 2.329902 2.733135
0.28690 2.29869 15.38132 -1.264175 1.005223 3.419877
1.07795 0.89360 15.61685 -1.271511 -1.347069 1.414915
0.88094 16.37678 14.50284 -1.460056 -1.301619 1.747419
1.33366 15.06165 14.83516 -1.404726 -0.241745 -0.959973
0.98670 13.93508 14.02807 0.009624 0.597959 0.478975
0.22712 16.56759 13.26626 -4.002219 -5.639144 -0.064142
16.52969 15.43140 12.46337 0.198501 -0.325868 0.862651
0.17774 14.10596 12.90291 -0.211995 -1.085049 -1.333216
0.54995 11.73461 11.72085 -0.131349 0.762304 0.535754
1.98039 11.80895 11.89354 -3.159860 -3.100676 1.425903
2.82292 10.77110 11.32167 -1.149842 -0.952984 2.239395
16.63744 10.56480 11.08860 -0.230313 1.358345 0.619317
0.84356 9.60798 10.54704 -2.412984 -2.461831 -1.469525
2.20589 9.73160 10.61465 3.133360 -2.555664 -0.908822
0.59380 0.31163 0.27476 -0.434821 -0.653037 -6.127006
2.58845 1.22091 15.76136 0.305658 2.477055 0.591145
0.46752 8.30561 9.75836 -1.988254 -1.028998 -0.196621
2.87918 8.56347 9.81808 3.067766 -0.450770 -0.449511
1.93269 6.46936 8.30320 0.542450 2.431237 0.560011
3.19682 6.16034 7.77629 -3.643022 1.518896 -1.005510
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14.61074 4.85126 0.49525 1.481412 -0.174695 0.822262
14.62913 2.39289 0.15095 0.184423 -0.058868 0.254152
1.02777 2.18241 3.16642 2.275538 3.371032 -1.230236
0.58216 4.45059 3.83373 0.746809 -3.202091 0.627774
15.74950 5.86358 2.41062 -0.754274 -0.802097 -2.610073
7.03191 0.16133 12.26093 0.118788 -1.152448 -1.480414
10.22749 5.99681 10.16617 -0.784466 -1.632678 2.011762
13.95467 6.30914 13.53307 -0.081005 0.083576 -0.363292
9.66367 6.03185 12.64878 0.187724 -0.439150 -0.117479
8.03137 3.09009 14.53958 0.315785 0.167352 -0.089737
10.02242 4.29519 13.60289 -0.025675 -0.210964 0.270352
9.98760 6.94603 0.36737 -0.023744 -0.320596 0.159765
8.00349 5.73398 1.31567 0.055461 0.056503 0.075687
4.65057 5.15502 4.35908 0.037587 0.555530 -0.082934
6.33409 3.74389 3.10327 0.009196 0.080221 0.068112
4.60258 4.93767 15.99369 4.030191 -2.298163 1.448128
2.79925 6.25021 0.60382 -2.020463 -2.881594 1.969831
15.13000 4.89252 3.51311 -1.149463 0.679898 2.530654
0.80536 5.27181 2.45031 1.811655 2.933512 -0.285823
1.78804 7.88216 5.84788 -0.051190 0.163303 -0.118645
8.01826 1.76075 0.68248 0.232125 -0.181380 0.018320
6.47884 1.70225 1.57445 -0.194124 -0.257462 0.188649
7.76473 2.82143 2.08795 0.326553 -0.110124 0.266617
5.64514 3.50697 15.09562 0.613368 -0.031991 0.008013
5.20746 2.12506 16.12384 -0.265518 -0.240689 0.038478
6.75584 2.13303 15.24091 -0.175038 -0.335650 -0.035227
9.53535 7.85514 8.17845 0.016144 0.079707 -0.267263
11.39093 7.00016 6.71076 -1.145268 2.440274 -2.556311
14.28560 9.18415 9.09276 -0.097814 -0.260753 0.280066
12.42749 10.05953 10.52743 -0.064331 0.346587 -0.490732
5.82887 8.46658 7.97278 0.048659 0.599714 1.028579
7.98262 9.68954 8.25355 0.595476 -1.286243 0.121512
8.43820 7.80852 12.11788 -2.521263 -1.115178 0.033976
6.36965 6.53747 11.76391 0.037319 -0.107839 0.002391
4.78373 2.64204 6.86851 1.472967 2.069439 3.144525
4.06804 3.93569 8.87323 0.305245 -0.085689 0.159545
6.52591 7.21914 7.57188 0.173350 -1.001792 -0.714788
7.13983 5.98282 5.53260 0.064333 0.040213 -0.083423
6.21900 3.73431 5.13435 1.077369 3.541268 0.883236
15.16267 6.37465 8.45360 -1.722957 -0.148613 1.666238
2.28370 11.82054 10.34066 -0.026245 1.157585 -1.956920
3.75105 15.05495 6.80102 -0.382345 -0.326643 -0.656019
1.63630 11.39840 7.93782 0.246510 -0.043393 0.125297
14.76262 11.20422 6.98384 0.107844 0.107002 0.052520
0.12723 12.61853 7.40416 -0.315686 -0.031618 -0.291443
1.82347 11.26452 3.67029 0.053668 0.091158 -0.141824
16.45162 9.87062 3.23815 0.248214 0.643035 -0.007881
12.04159 7.93394 0.92188 0.050533 -0.029686 0.043670
12.11310 9.30191 3.00973 -0.043911 -0.100906 -0.186375
16.26460 8.24892 3.58357 -0.324401 -0.348272 -0.333815
16.20705 6.89049 1.47067 -0.056497 0.946319 -0.238900
11.64701 2.80385 1.73324 0.097900 0.102094 0.027050
12.66326 5.16265 1.84137 -0.001570 -0.077300 0.007493
14.06117 4.64888 14.37269 -3.143718 -0.037745 0.211111
12.95454 11.06503 5.86189 -0.160617 0.135037 0.117001
12.04290 9.99839 4.76655 -0.410164 -0.005502 0.147849
13.03275 11.31871 4.10177 -0.061674 0.281194 -0.214826
14.87505 7.90069 5.78626 2.304959 3.523630 -4.714431
13.10903 8.07341 5.79293 -1.510506 2.155279 -2.168032
14.09502 9.09150 6.86884 -0.156367 2.831799 -0.965358
10.10314 13.26509 13.50139 0.425525 1.894015 -0.757130
10.57358 15.18613 15.03033 0.084035 0.161449 0.057385
13.14817 0.24071 12.00847 -0.015976 -0.114997 -0.073950
12.79698 14.89640 10.55704 0.022048 0.126915 0.043067
7.68977 11.40074 13.60204 1.223043 0.008293 -2.909854
10.07131 11.97489 13.34383 0.374634 -0.659467 -1.759874
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 -0.041506 -0.069220 -0.067516
4.02612 9.33417 13.03385 0.143968 -0.133986 0.000223
6.72264 12.67763 13.49099 -1.485483 0.380835 -1.566931
6.07424 12.79899 15.93239 -1.816369 -4.933795 1.890415
4.28426 11.37335 0.16394 -0.457848 -0.044118 -0.755679
5.24989 15.88230 11.74550 -1.153924 -0.943797 0.498449
12.47879 2.55966 11.17869 0.063231 0.104446 0.206646
11.67310 5.26750 7.00935 -2.498543 -3.765056 -2.260167
11.80863 4.99088 11.42390 0.049076 -4.725970 1.185116
13.09589 8.99919 13.11033 0.081407 0.029341 -0.401075
13.32441 7.79839 10.92391 -0.413914 2.531271 0.007255
9.07176 7.44303 10.66437 2.451618 -2.553446 -0.563233
8.79891 8.88335 12.76861 1.064415 0.566083 0.463746
9.07084 14.14480 14.99777 -0.229358 -0.181968 -0.098739
10.91495 12.48187 14.72613 -0.157174 -0.187626 0.670498
8.05618 9.23373 14.69911 -0.246038 0.071105 0.099527
6.20430 10.85891 15.08357 2.101552 -3.606904 2.251331
6.29972 13.46934 3.19370 -0.058285 0.131834 0.029224
7.27429 12.89425 0.90253 0.435650 1.110777 -0.508078
4.33442 15.58974 15.72032 0.093993 -0.297493 -0.087917
12.94345 9.81692 14.69847 -0.190456 0.453391 0.024213
12.03866 10.96640 15.69719 -1.411660 -0.714472 -0.416205
12.19402 11.25322 13.95735 0.376886 0.150114 -0.202079
9.78053 8.08056 15.47263 -0.004419 0.009907 0.006080
10.67595 9.13709 16.59012 -0.165823 0.305703 0.328496
11.55513 7.98104 15.56208 -0.196235 0.296551 0.137972
1.50072 1.71021 7.16730 1.912071 2.931566 -2.101437
3.05771 0.21188 5.88619 -1.052364 -1.439063 -1.205535
0.65266 0.80471 2.40205 2.909392 2.243423 0.046448
15.57126 1.97512 3.76563 1.197659 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 -0.846499 0.035208
15.77821 4.74423 10.59121 0.509444 -0.493172 -0.050733
2.94045 0.12428 14.61226 0.391998 -0.840250 -1.906917
1.15505 1.81532 14.47325 1.011578 1.235479 -1.727742
1.24457 1.79024 10.30591 -4.462334 -1.806094 0.186926
3.49393 0.66247 10.41624 2.023041 2.178804 3.095334
4.09482 16.13171 12.54374 -1.646975 -2.054623 1.051004
13.22842 0.35887 6.48927 -0.615524 1.629568 1.200196
15.68515 12.05922 0.26371 0.667407 -3.026635 -0.924061
1.76534 7.70612 9.23961 0.185978 0.986378 1.358018
6.88849 16.09636 11.48032 1.388486 -0.486522 -0.780071
2.67464 2.35794 10.59462 3.078211 9.720970 -1.584885
14.45196 6.33258 9.24978 -3.701653 -3.706079 2.756860
14.17475 7.42562 6.93657 -1.251014 -8.950891 6.876212
4.73398 15.30387 11.00567 -6.394323 -4.618637 1.761299
12.21193 0.76430 14.52700 0.455578 1.258607 0.758720
12.96750 1.19658 7.10427 -0.940485 2.270485 1.656678
2.99190 16.29400 3.16488 2.819995 0.152358 -0.460971
1.63564 11.73103 0.78720 -7.333066 -2.458637 -2.405478
13.19762 11.52192 16.18510 11.241824 0.694010 4.483309
14.85655 6.14559 14.85848 8.242594 -0.773889 -5.019753
16.23687 12.88839 12.12770 3.145399 -0.263938 0.374310
4.35011 8.34304 9.63577 -10.524834 5.542836 0.926912
15.73678 7.77997 9.51613 8.758775 4.434218 4.243059
2.40779 3.12150 5.54569 2.999968 2.411902 1.485348
7.55931 0.77879 6.89041 -1.241840 2.506325 0.854005
5.06871 0.75627 10.02869 4.300115 2.716909 4.914718
8.56041 14.18143 12.31139 -5.969652 4.126515 -4.953758
6.98172 10.88447 7.91350 -2.128457 4.839436 -3.672458
3.41203 5.60002 16.03695 -10.013097 5.920940 -15.219738
1.34430 4.41725 9.44204 4.785508 -4.604160 6.905031
4.40677 1.15087 12.31899 3.518668 5.329409 1.057040
0.81018 14.74814 6.74703 -0.362651 4.028599 -0.168466
16.00169 0.53242 1.61811 -7.643299 0.611529 8.861895
12.22396 6.27700 7.83214 9.426817 3.885429 -2.167191
16.10151 6.36626 11.35883 -7.086421 -0.770921 -2.130417
11.47943 6.33911 14.80095 -1.839648 -2.579068 -2.947198
2.84484 7.06017 3.33650 -1.236900 -3.117790 0.381901
12.83148 5.66328 5.39095 6.305517 4.794783 1.898939
16.30955 8.75220 7.97716 -3.903403 -2.565749 -8.705358
9.72508 9.55724 10.37123 0.715122 -3.437780 -4.215224
4.87586 6.46992 9.53059 5.201191 -4.126136 -0.704479
3.72460 13.37758 12.55889 3.304785 5.202338 -6.221423
5.34062 0.06795 8.81851 -2.995260 1.722238 -1.327202
2.28971 12.98256 5.72768 -0.719089 -2.121980 2.834777
14.07582 6.52082 16.37903 -5.522504 -0.956417 9.687744
10.97913 0.14071 0.21194 4.383845 4.959165 -5.232381
13.70390 2.13742 12.77739 -4.022911 -1.147972 6.808724
11.37264 12.60667 11.06773 -2.285542 1.068652 1.634191
5.90706 10.73861 11.68018 1.896541 0.876771 2.602089
13.23803 0.09684 9.53910 -1.566398 5.931520 -5.411273
12.47356 3.02762 5.20705 0.638640 -3.148230 7.639070
11.30149 6.88432 9.24782 -8.792975 2.897866 0.072748
6.35237 13.75816 15.01985 4.468986 8.376469 0.301757
4.34319 14.93827 5.05339 -1.353153 2.247056 -7.477867
2.24410 0.47134 0.71489 11.137301 -4.830988 12.713456
15.56239 2.53585 6.41863 2.388559 -1.583414 0.996740
16.47282 2.64619 12.22859 2.303779 -0.776046 -5.761568
-----------------------------------------------------------------------------------
total drift: -0.000710 0.001102 -0.010499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2853.3497287399 eV
energy without entropy= -2853.2282470971 energy(sigma->0) = -2853.30923486
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) : 0.6947357E+03 (-0.4876953E+04)
number of electron 1440.0000001 magnetization
augmentation part 57.6962298 magnetization
free energy = -0.215861403227E+04 energy without entropy= -0.215861102423E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 2290
total energy-change (2. order) :-0.5548925E+03 (-0.5677783E+03)
number of electron 1440.0000021 magnetization
augmentation part 59.9632292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
0.7174
free energy = -0.271350655192E+04 energy without entropy= -0.271350466449E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 2452
total energy-change (2. order) : 0.5043342E+02 (-0.2452044E+02)
number of electron 1440.0000006 magnetization
augmentation part 59.2594834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
0.7137 0.7137
free energy = -0.266307313440E+04 energy without entropy= -0.266303425168E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 2532
total energy-change (2. order) : 0.2143515E+02 (-0.9482508E+01)
number of electron 1440.0000013 magnetization
augmentation part 57.6741224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9629
1.2163 1.2163 0.4562
free energy = -0.264163798703E+04 energy without entropy= -0.264159068804E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 2300
total energy-change (2. order) :-0.1823102E+01 (-0.8967941E+01)
number of electron 1440.0000014 magnetization
augmentation part 56.3137355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
1.5393 1.2481 0.4741 0.4741
free energy = -0.264346108914E+04 energy without entropy= -0.264341158580E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 2404
total energy-change (2. order) : 0.1146415E+02 (-0.4600570E+01)
number of electron 1440.0000017 magnetization
augmentation part 56.4772591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8801
1.4398 1.4398 0.5811 0.5811 0.3587
free energy = -0.263199694064E+04 energy without entropy= -0.263209517956E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 2380
total energy-change (2. order) : 0.2689361E+01 (-0.1288587E+01)
number of electron 1440.0000010 magnetization
augmentation part 56.2367108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8396
1.5238 1.5238 0.5402 0.5402 0.5367 0.3731
free energy = -0.262930757976E+04 energy without entropy= -0.262937810564E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 2332
total energy-change (2. order) : 0.3195948E+00 (-0.5740851E+00)
number of electron 1440.0000012 magnetization
augmentation part 56.3534906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8087
1.5839 1.5839 0.6502 0.6502 0.4242 0.4242 0.3446
free energy = -0.262898798494E+04 energy without entropy= -0.262900651443E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 2404
total energy-change (2. order) : 0.2799008E+00 (-0.1759004E+00)
number of electron 1440.0000012 magnetization
augmentation part 56.3447946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8231
1.6836 1.6836 0.7820 0.7820 0.5079 0.5079 0.3189 0.3189
free energy = -0.262870808409E+04 energy without entropy= -0.262886162655E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 2396
total energy-change (2. order) : 0.1118270E+00 (-0.5645876E-01)
number of electron 1440.0000011 magnetization
augmentation part 56.2865898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
1.9073 1.9073 0.9293 0.9293 0.5076 0.5076 0.4512 0.3003 0.3003
free energy = -0.262859625713E+04 energy without entropy= -0.262863703269E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 2476
total energy-change (2. order) : 0.6665996E-01 (-0.5288972E-01)
number of electron 1440.0000012 magnetization
augmentation part 56.3133578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8632
1.9171 1.9171 1.0648 1.0648 0.6020 0.6020 0.4457 0.4457 0.2863 0.2863
free energy = -0.262852959717E+04 energy without entropy= -0.262860889572E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 2396
total energy-change (2. order) : 0.4445994E-01 (-0.4760662E-01)
number of electron 1440.0000011 magnetization
augmentation part 56.2496240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
2.3619 1.2982 1.2214 1.2214 0.6731 0.6731 0.4620 0.4620 0.3635 0.2853
0.2853
free energy = -0.262848513723E+04 energy without entropy= -0.262853314927E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 2284
total energy-change (2. order) : 0.2173764E-01 (-0.1215496E-01)
number of electron 1440.0000011 magnetization
augmentation part 56.2395256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8471
2.3989 1.3624 1.3624 1.1227 0.7865 0.7865 0.4898 0.4898 0.4612 0.3321
0.2866 0.2866
free energy = -0.262846339959E+04 energy without entropy= -0.262851322058E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) : 0.1934510E-02 (-0.2227771E-02)
number of electron 1440.0000011 magnetization
augmentation part 56.2304479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
2.2842 1.6822 1.2208 1.2208 0.9287 0.9287 0.5627 0.5627 0.4503 0.4503
0.3344 0.2842 0.2842
free energy = -0.262846146508E+04 energy without entropy= -0.262851138678E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 2260
total energy-change (2. order) : 0.5360114E-03 (-0.6575300E-03)
number of electron 1440.0000011 magnetization
augmentation part 56.2326252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9044
2.3011 2.3011 1.1876 1.1876 1.0260 1.0260 0.6579 0.6579 0.4708 0.4708
0.4737 0.3318 0.2847 0.2847
free energy = -0.262846092907E+04 energy without entropy= -0.262851306923E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 2228
total energy-change (2. order) : 0.1699196E-03 (-0.2654102E-03)
number of electron 1440.0000011 magnetization
augmentation part 56.2362996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
2.3221 2.3221 1.1976 1.1976 1.1952 1.1952 0.7228 0.7228 0.5518 0.4776
0.4776 0.4526 0.3322 0.2847 0.2847
free energy = -0.262846075915E+04 energy without entropy= -0.262851029372E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 2300
total energy-change (2. order) :-0.1466062E-03 (-0.1603954E-03)
number of electron 1440.0000011 magnetization
augmentation part 56.2354263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9265
2.5828 2.1916 1.6302 1.1598 1.1598 0.9400 0.9400 0.6999 0.6999 0.5174
0.4750 0.4750 0.4502 0.3325 0.2847 0.2847
free energy = -0.262846090576E+04 energy without entropy= -0.262851052204E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.2119798E-03 (-0.5903699E-04)
number of electron 1440.0000011 magnetization
augmentation part 56.2359638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
2.9428 2.1021 2.1021 1.1345 1.1345 1.1084 1.1084 0.7218 0.7218 0.5679
0.5679 0.4657 0.4657 0.4298 0.2847 0.2847 0.3325
free energy = -0.262846111774E+04 energy without entropy= -0.262851156087E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 2284
total energy-change (2. order) :-0.2372947E-03 (-0.3347228E-04)
number of electron 1440.0000011 magnetization
augmentation part 56.2352526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0040
3.3273 2.3899 2.0927 1.2049 1.2049 1.1445 1.1445 0.7857 0.7857 0.6184
0.6184 0.2847 0.2847 0.3325 0.4686 0.4686 0.4824 0.4332
free energy = -0.262846135503E+04 energy without entropy= -0.262851013101E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 2276
total energy-change (2. order) :-0.1520255E-03 (-0.1757108E-04)
number of electron 1440.0000011 magnetization
augmentation part 56.2355130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0156
3.4944 2.4700 1.9941 1.4121 1.2251 1.2251 1.0372 0.9151 0.9151 0.6601
0.6601 0.2847 0.2847 0.3325 0.4687 0.4687 0.5112 0.5112 0.4253
free energy = -0.262846150706E+04 energy without entropy= -0.262851161983E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 2228
total energy-change (2. order) :-0.5727581E-04 (-0.7715462E-05)
number of electron 1440.0000011 magnetization
augmentation part 56.2351727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0329
3.8078 2.4689 1.9295 1.9295 1.1681 1.1681 0.9889 0.9889 0.9917 0.6905
0.6905 0.2847 0.2847 0.3325 0.5479 0.5479 0.4654 0.4654 0.4315 0.4749
free energy = -0.262846156433E+04 energy without entropy= -0.262851060601E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 1564
total energy-change (2. order) :-0.3354148E-04 (-0.2225728E-05)
number of electron 1440.0000011 magnetization
augmentation part 56.2351712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
4.2390 2.4354 2.2250 2.2250 1.2317 1.2317 1.0253 1.0253 0.9322 0.9322
0.6951 0.6951 0.2847 0.2847 0.3325 0.5577 0.5577 0.4667 0.4667 0.4301
0.4712
free energy = -0.262846159788E+04 energy without entropy= -0.262851074121E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 1532
total energy-change (2. order) :-0.2662576E-04 (-0.1307109E-05)
number of electron 1440.0000011 magnetization
augmentation part 56.2352144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
4.6779 2.7164 2.2526 2.2526 1.2609 1.2609 1.1552 1.1552 0.9567 0.9567
0.7138 0.7138 0.6116 0.6116 0.2847 0.2847 0.3325 0.4683 0.4683 0.4278
0.4845 0.4845
free energy = -0.262846162450E+04 energy without entropy= -0.262851074313E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 1516
total energy-change (2. order) :-0.1522921E-04 (-0.7224098E-06)
number of electron 1440.0000011 magnetization
augmentation part 56.2352749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
4.9339 2.6645 2.3079 2.3079 1.4616 1.1362 1.1362 1.2162 0.9519 0.9519
0.7884 0.7884 0.6630 0.6630 0.2847 0.2847 0.3325 0.4677 0.4677 0.5341
0.5341 0.4284 0.4676
free energy = -0.262846163973E+04 energy without entropy= -0.262851081363E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) :-0.6271875E-05 (-0.2148868E-06)
number of electron 1440.0000011 magnetization
augmentation part 56.2352749 magnetization
free energy = -0.262846164600E+04 energy without entropy= -0.262851084476E+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 -58.5604 8 -61.6604 9 -55.4315 10 -53.9699
11 -53.8581 12 -53.9770 13 -53.7514 14 -54.2762 15 -55.0939
16 -54.4777 17 -53.9070 18 -53.9126 19 -53.8226 20 -53.9774
21 -55.3714 22 -55.8308 23 -54.1446 24 -54.4780 25 -54.6598
26 -54.4857 27 -54.1343 28 -54.0142 29 -53.5879 30 -58.6525
31 -59.8935 32 -54.7988 33 -53.7493 34 -53.7847 35 -54.0809
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51 -54.7968 52 -54.2019 53 -53.5009 54 -55.0443 55 -53.4972
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161 -54.2011 162 -54.4361 163 -54.1597 164 -53.9452 165 -53.7663
166 -54.0358 167 -54.0733 168 -55.8211 169 -56.4521 170 -54.5731
171 -54.4870 172 -54.5940 173 -54.7520 174 -54.6071 175 -53.7449
176 -54.0219 177 -58.1677 178 -58.9202 179 -54.7669 180 -53.9773
181 -53.7356 182 -53.7842 183 -53.9194 184 -55.2608 185 -55.0609
186 -53.5791 187 -53.3285 188 -54.4826 189 -54.1737 190 -55.3015
191 -55.3609 192 -54.0643 193 -54.0497 194 -53.9516 195 -54.0893
196 -53.6555 197 -53.7767 198 -53.5010 199 -53.5002 200 -54.0896
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461 -75.7635 462 -78.0865 463 -86.2539 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 1953.74226 1953.74226 1953.74226
Ewald -6719.12942 8983.92688 15613.70325-12236.07683 5357.90298 3190.56738
Hartree 13431.59412 28173.18279 32162.09471-11368.90939 2148.00624 1638.98814
E(xc) -5659.00343 -5654.57434 -5643.30854 -0.42465 16.82596 5.84931
Local -23707.01212-54323.91524-64574.12221 23521.54799 -7205.98791 -4399.12201
n-local -2447.24676 -2416.38045 -2433.79732 -3.52184 21.76105 -17.39329
augment 187.59046 207.94215 188.64376 0.66910 2.58840 -13.63212
Kinetic 23750.52700 23743.47274 23432.82451 4.29835 -387.54928 -110.61757
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 791.0621106 667.3967829 699.7804182 -82.4172648 -46.4525666 294.6398486
in kB 261.0393539 220.2315376 230.9176812 -27.1965365 -15.3286927 97.2269999
external PRESSURE = 237.3961909 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
16.907144754 0.032091314 -0.002710653 0.059146806 -0.000111671 0.000007669
0.032091314 16.978390324 -0.273841186 -0.000111671 0.058913989 0.000953555
-0.002710653 -0.273841186 16.918558295 0.000007669 0.000953555 0.059122126
length of vectors
16.907175427 16.980628870 16.920774543 0.059146912 0.058921812 0.059129816
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 0.599E-03 -.388E-03 -.584E-04
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-----------------------------------------------------------------------------------------------
-.731E+02 0.656E+02 0.569E+02 -.128E-11 0.242E-11 -.102E-11 0.731E+02 -.656E+02 -.569E+02 0.462E-01 -.194E-01 0.264E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.39997 9.82577 16.22238 4.546168 -3.910943 -0.330078
0.06180 9.86614 16.64687 -3.954094 -4.280360 -2.295044
0.76497 8.55043 16.45931 1.365586 6.591280 2.204349
14.96657 8.49889 15.68957 -0.499655 1.789771 0.026954
15.81890 7.34647 15.52383 -0.110757 -0.062929 -0.902363
0.21112 7.43439 15.96611 1.303393 -3.976304 -1.209794
0.52270 11.56439 0.22338 -79.727110 -28.469286 -27.087562
14.66935 11.21966 16.47740 175.720699 -79.623687 2.652770
15.99651 4.77555 15.16401 2.513095 -0.654813 -0.180410
16.80948 4.48440 16.25698 0.617433 0.665445 -1.211420
0.53781 3.15472 16.41171 2.696990 6.390304 6.512790
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5.67276 8.53643 3.97941 0.971294 1.599054 1.093022
6.25345 6.21605 15.74394 -0.028073 1.306076 0.972529
7.60745 8.29761 -0.00654 -2.248902 -0.442198 0.315866
4.05153 9.37434 2.33322 0.606686 -0.643144 -0.876576
2.71671 7.69885 1.14728 2.428164 1.705300 -0.743411
1.99518 6.53075 11.62997 0.712333 -0.798644 1.746413
2.68337 7.24487 13.99921 0.561726 -2.164391 -0.620644
4.43252 3.18503 14.69345 -1.694204 1.569736 -0.629942
8.74174 11.20656 1.68698 -0.519118 -0.579922 -0.008834
8.19899 10.39418 0.18522 -0.177086 -0.260387 1.414258
8.73284 9.38418 1.64233 -0.341758 0.869419 -0.317303
4.95957 11.60618 1.70002 0.733465 -0.396838 0.144149
6.06188 11.65806 0.27263 0.479870 -0.939154 2.219646
6.52429 12.34434 1.77895 0.504437 -0.193880 1.010882
0.08626 0.55611 7.02400 2.124502 -1.306763 1.937397
1.04913 2.42347 8.53371 0.809672 -2.003836 0.694791
3.22545 16.12818 10.42016 -2.170530 0.753713 -1.736457
2.19170 14.59624 8.89145 -1.955231 1.822527 0.228274
14.89563 0.69905 4.09666 -4.127204 0.474656 0.090152
15.69498 16.76951 6.06176 0.449816 -1.133921 -0.292683
1.95845 14.50603 4.10511 0.039730 -0.090078 -0.146168
1.29168 15.54550 1.88326 -0.341211 -1.170819 0.817176
14.91495 4.95677 0.46141 1.045032 -2.249211 1.007206
14.86544 2.46218 0.12412 -0.386634 -0.090714 0.442413
1.15887 2.34187 3.11775 -1.400481 0.642020 -1.717812
0.63525 4.31755 3.85474 -1.687023 -1.353878 -2.839617
15.96316 5.93118 2.22271 0.236556 -3.912127 -1.282810
7.14299 -0.07908 12.38053 0.009878 0.245731 0.148950
10.35449 5.88433 10.32752 0.400748 -0.845494 2.255715
14.17309 6.24093 13.62447 -0.817606 0.145244 0.974232
9.82949 5.93862 12.74382 0.283942 -0.608410 1.816739
8.17270 2.93507 14.71422 0.994496 1.378528 0.607481
10.17977 4.16399 13.76044 -0.721170 -0.324188 0.922237
10.15176 7.07879 0.26546 -0.422545 -0.761618 0.000398
8.13888 5.84231 1.24467 1.155828 -0.151746 -1.512804
4.73248 5.22022 4.33840 0.402484 0.138760 -2.017312
6.43767 3.78197 3.09332 -1.560105 1.492008 -0.610868
4.87672 4.66603 16.23893 -0.123229 -0.663757 4.068601
2.75457 6.22408 0.60904 2.694020 -2.829858 2.573377
15.31292 4.99064 3.60958 2.312713 2.480025 1.616270
0.91638 5.48055 2.38612 -0.466311 2.922634 3.313561
1.82700 7.95128 5.80506 -0.404424 -0.355720 -0.789900
8.15495 1.79040 0.66412 -0.389261 0.331551 0.100586
6.57095 1.70921 1.57990 0.935280 0.957977 -0.555714
7.90400 2.85148 2.08666 -0.150972 -0.227484 -0.404914
5.76541 3.33649 15.27759 0.618355 -1.059489 0.754342
5.27517 1.89951 16.34662 0.816559 0.710133 -0.302503
6.85170 1.92053 15.44573 -0.229433 0.085911 0.419838
9.69511 7.89635 8.16467 -0.466300 0.977907 -0.843407
11.52088 7.17021 6.57334 -1.042376 -1.136436 -3.204953
14.51446 9.22821 9.09799 -1.200092 -0.291912 0.157493
12.63122 10.12396 10.50314 0.239656 1.153836 0.123208
5.93505 8.54050 8.00938 0.959595 0.320492 1.357422
8.15051 9.69485 8.23119 -0.479200 -2.112621 1.105810
8.45614 7.72268 12.18345 -3.151357 0.767717 -2.318023
6.47911 6.47849 11.84271 0.302105 0.194090 -0.517280
4.93284 2.68926 7.08601 0.811123 0.802729 0.359294
4.15105 3.87006 8.95689 0.074773 -0.359259 0.673125
6.64633 7.19930 7.53833 -0.042461 -0.781374 -0.442575
7.26229 6.02433 5.51695 -0.645229 -0.050005 0.479484
6.37312 3.90826 5.19408 0.099965 0.290484 0.249652
15.31997 6.38038 8.56258 -3.007073 -0.488837 1.554670
2.33840 11.94389 10.21359 0.186273 1.246534 -3.071515
3.81731 15.22835 6.62916 -1.381382 -1.929010 0.694014
1.69395 11.49109 7.88258 1.232674 1.591231 0.433755
15.01308 11.34155 6.91079 1.312329 0.314536 -1.009625
0.13681 12.74174 7.30018 -0.432874 -0.203331 -0.292280
1.87498 11.43195 3.53613 -0.519382 -0.037262 0.427647
16.73276 10.07321 3.12378 0.426104 1.195944 0.894933
12.24251 8.09521 0.80629 1.019465 -0.096154 0.754875
12.31277 9.45233 2.89363 1.024168 -0.710728 -0.666877
16.51159 8.36530 3.48621 -1.464917 -0.326381 -1.285413
16.46412 7.07863 1.36566 -1.404935 1.220682 0.178578
11.83423 2.85747 1.71406 1.226817 1.568255 -1.212572
12.86559 5.25364 1.78414 -0.223635 -1.269403 -1.788493
14.12786 4.52798 14.53300 -1.336764 0.344765 0.771129
13.16425 11.21591 5.77672 0.216577 -0.143494 -0.230485
12.22463 10.13777 4.68326 0.992788 0.378615 0.089884
13.24929 11.51109 3.96803 -0.700710 -0.568409 1.125153
15.22902 8.16553 5.51211 -3.002055 1.830032 0.374701
13.24944 8.26844 5.64224 0.824751 1.516169 -0.688961
14.31860 9.32303 6.77677 -0.766960 0.064770 -2.620838
10.30132 13.41503 13.45778 1.602339 2.006041 -0.802054
10.76548 15.26340 15.02068 0.506512 -0.326152 -1.460741
13.34603 0.06768 12.18987 -0.733064 -1.332707 0.164379
13.01986 15.04416 10.47996 -0.449755 -0.159092 0.846991
7.88651 11.41705 13.48707 1.188208 0.159001 -1.047200
10.26383 11.97739 13.27183 -1.703063 -0.862320 -2.748062
9.95917 11.49330 9.08540 -0.306670 0.013686 0.289927
7.57447 10.69762 9.45946 -0.151772 1.020400 0.389439
3.33266 9.56488 15.46504 0.806037 0.271187 -0.930681
4.11031 9.30305 13.08717 -0.055924 -0.618640 -0.045517
6.77450 12.73580 13.41896 -2.271327 -0.880110 0.290855
6.09934 12.55398 16.07097 -3.099339 -1.480334 -2.145471
4.34895 11.59908 -0.05816 -0.817308 -0.583272 0.784822
5.30190 15.96207 11.69552 -2.912832 -3.495947 -2.613247
12.67497 2.45479 11.32244 0.380276 0.802444 -1.137819
11.73710 5.09384 6.92457 -0.653817 -0.757913 1.858289
11.99810 4.68973 11.58348 -0.081463 -2.194660 -2.420103
13.31444 8.98611 13.14910 -1.022655 -0.197508 -0.171364
13.52045 7.92097 10.96564 0.912385 0.901923 0.069249
9.34230 7.30538 10.68456 2.120155 1.532192 2.542075
9.00007 8.89115 12.84649 2.324439 -0.603787 -0.264096
9.22249 14.18260 14.99760 0.088964 -0.600887 -0.164248
11.09504 12.49439 14.78638 -2.493680 -0.921313 1.104835
8.18217 9.19101 14.78462 0.205643 0.819970 0.212653
6.41979 10.65560 15.25714 3.326364 0.876780 0.416580
6.41821 13.69808 3.02332 -0.394561 1.075065 -2.418822
7.43117 13.19995 0.67789 -1.789317 2.605686 -0.220021
4.43246 15.62905 15.70927 1.033754 -1.168494 0.550255
13.14772 9.81387 14.76959 -1.658049 0.623676 -0.537512
12.17129 10.91039 15.74480 -0.285548 -0.671061 -1.860316
12.41753 11.27423 13.98233 -0.412671 -0.888878 0.265153
9.94225 8.00304 15.58460 0.752700 0.806738 -0.030311
10.84528 9.07780 16.71791 -0.137913 0.441184 -0.417085
11.73429 7.91750 15.68305 -0.849432 0.956225 -0.177562
1.61963 1.77462 7.14762 -0.356985 -0.491203 -4.151003
3.05204 0.05520 5.91791 -2.193449 0.423074 -1.045390
0.80646 0.89273 2.42740 1.752897 0.823871 0.304320
15.87025 2.03576 3.81949 -0.364824 1.416195 -0.034435
16.63157 0.34162 10.75070 -0.986777 1.378451 -0.887152
16.13470 0.30534 8.33609 -1.356179 1.234026 1.317346
15.67071 4.62897 8.16589 0.197732 -1.913777 1.029594
16.05072 4.66883 10.67701 0.620052 -1.841527 -0.818112
3.00221 -0.14768 14.74940 -0.632956 0.550382 -0.983302
1.22344 1.67719 14.58779 1.912312 -0.048341 -2.880630
1.04657 1.56869 10.45085 1.319245 -1.465959 2.944107
3.64596 0.61573 10.72044 -1.565220 -0.276571 3.676392
4.10533 16.14587 12.53051 2.191833 -3.001604 0.936397
13.39942 0.36380 6.64198 -0.587590 1.765380 1.343615
15.97952 12.17220 0.02416 2.343453 5.663370 1.964499
1.81475 7.75531 9.32537 -0.251517 -4.025339 -3.041145
7.09046 16.21157 11.35929 3.464277 0.630616 6.044724
2.86985 2.71452 10.63854 3.821966 -7.443719 1.039405
14.50099 6.14701 9.42852 26.385791 -1.390284 -1.163656
14.34154 7.03788 7.26662 2.499738 3.093086 -0.953822
4.52012 15.20131 11.01836 4.752454 8.505125 -2.522084
12.41935 0.62521 14.77972 -1.045455 -4.375191 -2.874423
13.12018 1.23835 7.27490 1.040477 -5.036214 -3.715749
3.20646 16.57359 2.92407 0.458812 -0.717506 8.292439
1.32365 11.83030 0.49067 77.329340 27.707908 26.334620
13.96871 11.53752 16.47005 -175.090627 79.161628 -2.133829
15.49579 6.01642 14.74591 1.023294 1.887671 1.952745
16.66092 12.95860 12.12458 0.465086 0.286676 -0.403519
3.91587 8.62657 9.69227 118.394088 6.044897 -19.781012
16.41913 8.02107 9.74139 -63.461759 -22.372408 -3.919871
2.59669 3.21355 5.65305 -1.426430 0.592969 -1.442334
7.61417 0.81772 7.02586 1.030407 -1.056581 0.535711
5.35652 0.74601 10.41364 4.011491 -3.764518 -0.347424
8.42409 14.47836 12.02665 52.384380 -25.320859 56.791077
7.00391 11.22078 7.67546 0.195218 -2.221356 0.818808
2.98241 5.75445 15.44888 -3.021767 4.744494 15.395976
1.60564 4.11924 9.86142 -59.989348 22.415264 -74.875070
4.64689 1.24085 12.54287 0.374409 4.125821 -0.499672
0.83245 15.12460 6.60027 -0.610481 -3.469640 -2.418109
15.87168 0.56937 2.06639 -1.454153 1.728759 -3.700480
12.88293 6.48786 7.74215 -1.303011 -2.886832 3.828901
16.00990 6.29777 11.32848 38.900016 0.257114 17.935708
11.57367 6.11679 14.78792 -0.321186 -0.257333 2.125826
2.84034 6.99471 3.29422 1.098015 -0.719658 0.885611
13.34610 5.94470 5.47071 -90.607195 -24.628843 -32.270171
16.38204 8.70348 7.53291 25.340264 119.602357 78.449141
9.92459 9.42614 10.17361 -1.707293 1.393440 0.769638
5.21536 6.24687 9.54373 -0.721039 4.545941 6.561724
3.96742 13.70023 12.22903 -0.751890 -24.823997 66.606144
5.27409 0.02004 8.89042 -3.294803 0.385105 2.534364
2.31321 13.03927 5.74556 -0.905270 -1.399044 -2.349863
14.03206 6.62438 0.08711 -0.858122 -6.362772 -8.585687
11.36170 0.40959 -0.04920 -39.837392 -47.329993 43.892185
13.71736 1.93316 13.27792 25.571951 6.324948 -50.312104
11.45640 12.74348 11.11391 1.721699 1.803914 0.156074
6.10872 10.80858 11.81526 0.231713 -2.064798 -3.253826
13.36206 0.26327 9.41720 13.669437 -50.897444 37.187145
12.69935 2.86423 5.61496 -4.414718 24.775707 -84.150014
11.05491 7.02994 9.28123 -0.121885 1.280820 1.159650
6.69279 14.20388 15.03963 0.678766 -2.054888 4.325438
4.37126 15.27117 4.51918 8.956562 -13.943434 47.668585
2.82397 0.22645 1.34498 -198.288524 330.756116 -170.851767
15.91996 2.43130 6.52659 -1.310734 1.083061 1.957039
16.83949 2.49507 12.09515 -1.305320 3.243365 6.265905
-----------------------------------------------------------------------------------
total drift: 0.011621 -0.004188 -0.001815
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2628.4616460025 eV
energy without entropy= -2628.5108447584 energy(sigma->0) = -2628.47804559
d Force =-0.6206017E+03[-0.162E+04, 0.381E+03] d Energy =-0.2248881E+03-0.396E+03
d Force = 0.9568180E+01[-0.387E+04, 0.389E+04] d Ewald = 0.3913298E+03-0.382E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 224.888083 1 .order 583.199353 -387.842757 1554.241464
(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 =0.12248487
next E = -2892.076681 (d E = -38.72695)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1978
total energy-change (2. order) :-0.9317685E+02 (-0.3554907E+04)
number of electron 1439.9999992 magnetization
augmentation part 48.6002845 magnetization
free energy = -0.272163849469E+04 energy without entropy= -0.272156301949E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 2516
total energy-change (2. order) :-0.2511578E+03 (-0.3417385E+03)
number of electron 1439.9999989 magnetization
augmentation part 54.5879486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
0.7282
free energy = -0.297279629195E+04 energy without entropy= -0.297278542340E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) : 0.4620366E+02 (-0.2793059E+02)
number of electron 1439.9999989 magnetization
augmentation part 52.6979782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0934
1.0934 1.0934
free energy = -0.292659263414E+04 energy without entropy= -0.292661402332E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 2276
total energy-change (2. order) :-0.1290756E+01 (-0.1560524E+02)
number of electron 1439.9999985 magnetization
augmentation part 51.1764310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0227
1.2629 1.2629 0.5424
free energy = -0.292788338981E+04 energy without entropy= -0.292793440091E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) : 0.5219892E+01 (-0.4320574E+01)
number of electron 1439.9999985 magnetization
augmentation part 51.4558009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
1.8295 1.1739 0.6894 0.6894
free energy = -0.292266349743E+04 energy without entropy= -0.292266897375E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 2420
total energy-change (2. order) : 0.8431553E+00 (-0.1767639E+01)
number of electron 1439.9999986 magnetization
augmentation part 51.3936834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
2.3290 1.0656 0.8306 0.8306 0.4513
free energy = -0.292182034214E+04 energy without entropy= -0.292181212439E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) : 0.1104112E+01 (-0.9184663E+00)
number of electron 1439.9999985 magnetization
augmentation part 51.4594777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
2.3935 1.0647 0.8943 0.8943 0.5799 0.4567
free energy = -0.292071623018E+04 energy without entropy= -0.292074389900E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) : 0.3482627E+00 (-0.2302227E+00)
number of electron 1439.9999986 magnetization
augmentation part 51.4566044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0009
2.3877 1.1052 0.9418 0.9418 0.5995 0.5995 0.4307
free energy = -0.292036796753E+04 energy without entropy= -0.292039608044E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 2348
total energy-change (2. order) : 0.8106670E-01 (-0.1197800E+00)
number of electron 1439.9999985 magnetization
augmentation part 51.4454741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9863
2.3813 1.3637 0.9464 0.9464 0.7207 0.7207 0.4429 0.3684
free energy = -0.292028690084E+04 energy without entropy= -0.292031400123E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) : 0.5850548E-01 (-0.4996400E-01)
number of electron 1439.9999985 magnetization
augmentation part 51.4513797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9430
2.4036 1.3772 0.8790 0.8790 0.8719 0.6271 0.6271 0.4111 0.4111
free energy = -0.292022839536E+04 energy without entropy= -0.292015033282E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 2356
total energy-change (2. order) : 0.1856895E-02 (-0.6412988E-01)
number of electron 1439.9999985 magnetization
augmentation part 51.4462213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
2.4849 1.8121 1.1042 0.8639 0.8639 0.8567 0.5457 0.5457 0.3690 0.3690
free energy = -0.292022653846E+04 energy without entropy= -0.292024246852E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 2156
total energy-change (2. order) : 0.1826370E-01 (-0.8823411E-02)
number of electron 1439.9999986 magnetization
augmentation part 51.4559430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
2.5196 1.5339 1.5339 0.9177 0.9177 0.9480 0.5689 0.5411 0.5411 0.3669
0.3669
free energy = -0.292020827476E+04 energy without entropy= -0.292016441555E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 2404
total energy-change (2. order) :-0.1641470E-02 (-0.7337206E-02)
number of electron 1439.9999985 magnetization
augmentation part 51.4470887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9595
2.5634 1.7243 1.5671 0.8548 0.8548 0.8928 0.8928 0.5642 0.4662 0.3845
0.3845 0.3646
free energy = -0.292020991623E+04 energy without entropy= -0.292018683899E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 2188
total energy-change (2. order) : 0.1671598E-02 (-0.2088528E-02)
number of electron 1439.9999985 magnetization
augmentation part 51.4486132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9580
2.5891 1.7163 1.7163 1.0146 1.0146 0.8058 0.8058 0.5941 0.5170 0.5170
0.4120 0.4120 0.3394
free energy = -0.292020824463E+04 energy without entropy= -0.292016904071E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) :-0.1057140E-02 (-0.3197521E-03)
number of electron 1439.9999985 magnetization
augmentation part 51.4537469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9644
2.5894 1.9075 1.9075 1.0170 1.0170 0.8579 0.8579 0.7897 0.5037 0.5037
0.4491 0.3751 0.3751 0.3511
free energy = -0.292020930177E+04 energy without entropy= -0.292016631355E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.1101507E-02 (-0.1555282E-03)
number of electron 1439.9999985 magnetization
augmentation part 51.4508043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9813
2.5413 2.0788 2.0788 1.0761 1.0761 0.8515 0.8515 0.8179 0.8179 0.4955
0.4955 0.4685 0.3690 0.3690 0.3317
free energy = -0.292021040328E+04 energy without entropy= -0.292017302383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 2236
total energy-change (2. order) :-0.1015107E-02 (-0.5664996E-04)
number of electron 1439.9999985 magnetization
augmentation part 51.4508931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
2.2891 2.2891 2.1967 1.4644 1.0030 0.8962 0.8962 0.8487 0.8487 0.5342
0.5342 0.4816 0.4816 0.3702 0.3564 0.3380
free energy = -0.292021141838E+04 energy without entropy= -0.292016988987E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 2260
total energy-change (2. order) :-0.7019500E-03 (-0.3721180E-04)
number of electron 1439.9999985 magnetization
augmentation part 51.4510557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
2.5915 2.5915 1.8053 1.8053 0.9821 0.9821 0.8316 0.8316 0.9389 0.8303
0.5130 0.5130 0.4175 0.3916 0.3777 0.3777 0.3311
free energy = -0.292021212033E+04 energy without entropy= -0.292017183779E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 2188
total energy-change (2. order) :-0.4674263E-03 (-0.2033343E-04)
number of electron 1439.9999985 magnetization
augmentation part 51.4511922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0142
2.7255 2.6467 1.8698 1.8698 1.0378 1.0378 0.8264 0.8264 0.8953 0.8953
0.7239 0.5054 0.5054 0.4342 0.3808 0.3808 0.3640 0.3309
free energy = -0.292021258776E+04 energy without entropy= -0.292017150157E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 1964
total energy-change (2. order) :-0.2696810E-03 (-0.1018662E-04)
number of electron 1439.9999985 magnetization
augmentation part 51.4510158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
2.9938 2.5784 1.9606 1.9606 1.0951 1.0951 0.8816 0.8816 0.8426 0.8426
0.8279 0.5188 0.5188 0.4544 0.4544 0.3298 0.3649 0.3649 0.3704
free energy = -0.292021285744E+04 energy without entropy= -0.292017260749E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.1697132E-03 (-0.4663607E-05)
number of electron 1439.9999985 magnetization
augmentation part 51.4511109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0465
3.3562 2.5859 2.0432 2.0432 1.2173 1.2173 0.9740 0.9740 0.8131 0.8131
0.7804 0.7804 0.5138 0.5138 0.4396 0.4396 0.3298 0.3682 0.3682 0.3597
free energy = -0.292021302716E+04 energy without entropy= -0.292017276358E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) :-0.1313079E-03 (-0.2614488E-05)
number of electron 1439.9999985 magnetization
augmentation part 51.4509243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
3.8081 2.5492 2.1169 1.8008 1.8008 0.9723 0.9723 1.0127 0.8307 0.8307
0.8777 0.8777 0.6502 0.5143 0.5143 0.4336 0.4336 0.3299 0.3678 0.3678
0.3568
free energy = -0.292021315846E+04 energy without entropy= -0.292017255871E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) :-0.6168210E-04 (-0.9657067E-06)
number of electron 1439.9999985 magnetization
augmentation part 51.4509175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
4.2000 2.4052 2.4052 1.9595 1.9595 1.1168 1.1168 0.9829 0.9829 0.8111
0.8111 0.8296 0.8296 0.6264 0.5139 0.5139 0.4341 0.4341 0.3298 0.3676
0.3676 0.3585
free energy = -0.292021322015E+04 energy without entropy= -0.292017281365E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 1540
total energy-change (2. order) :-0.3791781E-04 (-0.6739220E-06)
number of electron 1439.9999985 magnetization
augmentation part 51.4510026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
4.8086 2.6246 2.6246 1.9604 1.9604 1.2321 1.2321 0.9723 0.9723 0.8257
0.8257 0.8306 0.8306 0.8153 0.6190 0.5138 0.5138 0.4331 0.4331 0.3675
0.3675 0.3582 0.3298
free energy = -0.292021325806E+04 energy without entropy= -0.292017282342E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.1570284E-04 (-0.2640177E-06)
number of electron 1439.9999985 magnetization
augmentation part 51.4510147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
5.2486 2.6733 2.6733 1.9769 1.9769 1.3321 1.3321 0.9806 0.9806 0.8108
0.8108 0.8868 0.8868 0.7566 0.7566 0.6102 0.5138 0.5138 0.4331 0.4331
0.3675 0.3675 0.3298 0.3581
free energy = -0.292021327377E+04 energy without entropy= -0.292017288037E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.6012764E-05 (-0.1159025E-06)
number of electron 1439.9999985 magnetization
augmentation part 51.4510147 magnetization
free energy = -0.292021327978E+04 energy without entropy= -0.292017283728E+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 -54.6076 2 -54.4571 3 -54.3176 4 -54.4643 5 -55.8443
6 -54.2221 7 -56.5159 8 -56.6012 9 -55.2626 10 -53.9271
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26 -54.4734 27 -54.2375 28 -52.6936 29 -53.0740 30 -56.4585
31 -56.4266 32 -54.8696 33 -53.6229 34 -53.7614 35 -53.9814
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461 -76.1398 462 -74.7967 463 -75.8793 464 -76.6294 465 -76.5097
E-fermi : 1.6162 XC(G=0): -7.7889 alpha+bet : -7.0973
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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7.582 -3.305 -0.216 -0.018 0.217 -0.027 -0.001 0.032
-3.305 1.509 0.111 0.010 -0.121 0.012 -0.000 -0.017
-0.216 0.111 1.639 0.153 0.069 0.153 0.026 0.007
-0.018 0.010 0.153 1.299 0.145 0.026 0.087 0.022
0.217 -0.121 0.069 0.145 1.713 0.007 0.022 0.152
-0.027 0.012 0.153 0.026 0.007 0.015 0.003 0.001
-0.001 -0.000 0.026 0.087 0.022 0.003 0.007 0.003
0.032 -0.017 0.007 0.022 0.152 0.001 0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2033.18202 2033.18202 2033.18202
Ewald -7464.39790 8910.41785 16128.97984-13242.78334 5532.79566 2877.29753
Hartree 13211.99938 28085.97744 33066.98917-12358.40718 2471.70948 1775.68809
E(xc) -5607.54872 -5602.43035 -5593.43078 -0.06849 16.05799 5.36711
Local -23367.35112-54606.44412-66523.25487 25602.13937 -7708.11940 -4481.19457
n-local -2333.45576 -2326.94293 -2325.42460 -7.52006 14.48639 -2.20541
augment 196.76812 199.36124 189.96027 -0.61550 -1.89826 -5.62136
Kinetic 23404.78431 23429.59665 23103.41787 27.77373 -459.36031 -154.69851
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 73.9803305 122.7178019 80.4189288 20.5185339 -134.3284613 14.6328906
in kB 25.4050854 42.1416911 27.6161209 7.0461311 -46.1288292 5.0249821
external PRESSURE = 31.7209658 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4665.59
direct lattice vectors reciprocal lattice vectors
16.704262140 0.006408776 -0.000541329 0.059864970 -0.000022942 0.000001865
0.006408776 16.718490194 -0.054687289 -0.000022942 0.059814663 0.000195797
-0.000541329 -0.054687289 16.706541475 0.000001865 0.000195797 0.059857434
length of vectors
16.704263379 16.718580865 16.706630990 0.059864974 0.059814988 0.059857755
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.644E+02 -.176E+03 -.320E+01 -.644E+02 0.176E+03 0.311E+01 -.113E+00 0.111E+01 0.123E+00 -.635E-04 0.637E-03 0.206E-03
-.507E+02 -.143E+03 -.222E+02 0.515E+02 0.143E+03 0.223E+02 -.727E+00 0.148E+01 0.414E+00 -.117E-03 0.579E-03 0.201E-03
-.128E+03 -.123E+03 -.184E+02 0.130E+03 0.123E+03 0.186E+02 -.245E+01 0.500E+00 -.446E+00 -.875E-04 0.242E-03 0.148E-03
0.794E+02 -.198E+03 0.361E+02 -.819E+02 0.198E+03 -.366E+02 0.316E+01 0.146E-01 -.199E+00 0.130E-03 0.422E-03 0.231E-03
-.578E+02 -.173E+03 0.556E+02 0.610E+02 0.178E+03 -.545E+02 -.209E+01 -.490E+01 -.239E+01 0.144E-03 0.345E-03 0.206E-03
-.131E+03 -.896E+02 0.253E+02 0.133E+03 0.882E+02 -.260E+02 -.231E+01 0.186E+01 0.163E+00 0.931E-05 0.232E-03 0.173E-03
0.360E+02 -.878E+02 -.320E+02 -.329E+02 0.849E+02 0.318E+02 -.431E+00 0.405E+01 0.109E+01 -.107E-03 -.205E-03 -.184E-03
0.501E+02 -.151E+03 -.651E+02 -.515E+02 0.148E+03 0.645E+02 -.497E+00 0.390E+01 0.664E+00 0.157E-04 -.507E-04 -.281E-03
-.493E+02 -.339E+02 0.189E+02 0.541E+02 0.290E+02 -.190E+02 -.272E+01 0.614E+01 -.542E+00 0.473E-03 0.121E-03 -.234E-05
-.103E+03 -.747E+02 -.557E+02 0.105E+03 0.757E+02 0.566E+02 -.936E+00 -.786E+00 -.219E+01 0.340E-03 0.752E-04 -.147E-04
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0.688E+02 0.479E+01 0.418E+02 -.681E+02 -.546E+01 -.454E+02 0.659E+00 0.136E+01 0.323E+01 0.646E-03 -.871E-05 -.525E-04
0.133E+03 0.122E+03 -.527E+02 -.134E+03 -.124E+03 0.510E+02 -.517E-01 0.239E+01 0.365E+01 0.659E-03 -.227E-03 -.216E-03
0.452E+02 0.786E+02 -.803E+02 -.469E+02 -.792E+02 0.819E+02 0.724E+00 0.375E+00 -.376E+00 0.398E-03 -.115E-03 -.310E-03
0.619E+02 0.107E+03 -.580E+02 -.614E+02 -.109E+03 0.600E+02 -.457E+00 0.144E+01 -.209E+01 0.180E-03 -.227E-04 -.814E-03
0.134E+03 0.186E+03 -.125E+03 -.136E+03 -.187E+03 0.126E+03 0.112E+00 -.215E+00 -.987E+00 0.326E-03 -.376E-04 -.699E-03
0.305E+02 0.203E+03 -.166E+03 -.304E+02 -.204E+03 0.167E+03 -.810E+00 0.564E+00 -.703E+00 0.369E-04 0.808E-04 -.567E-03
0.737E+02 0.178E+03 -.149E+03 -.732E+02 -.179E+03 0.149E+03 -.970E+00 0.143E+01 -.117E+01 -.271E-04 0.220E-03 -.267E-03
0.230E+03 0.164E+03 -.472E+02 -.233E+03 -.163E+03 0.470E+02 0.203E+00 -.387E+01 0.150E+01 0.383E-03 -.124E-03 -.192E-03
0.234E+03 0.153E+03 0.456E+02 -.235E+03 -.153E+03 -.469E+02 0.649E+00 -.148E+01 0.856E+00 0.562E-04 -.857E-04 -.341E-04
0.178E+03 0.102E+03 -.501E+02 -.176E+03 -.984E+02 0.532E+02 -.118E+01 -.527E+01 -.362E+01 -.943E-04 0.162E-03 -.162E-03
0.157E+03 -.800E+01 -.631E+02 -.154E+03 0.507E+01 0.620E+02 -.384E+01 0.346E+01 0.171E+01 -.707E-04 0.420E-03 -.125E-03
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0.194E+03 -.872E+02 -.536E+02 -.196E+03 0.872E+02 0.537E+02 0.213E+01 0.189E+00 -.196E+00 -.757E-04 0.407E-03 -.140E-03
0.822E+02 -.101E+03 -.665E+02 -.823E+02 0.102E+03 0.669E+02 0.156E+00 -.984E+00 -.954E+00 0.842E-04 0.325E-03 -.948E-04
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0.155E+03 0.218E+03 -.761E+01 -.158E+03 -.219E+03 0.798E+01 0.208E+01 -.160E+00 -.223E+01 -.238E-03 0.618E-04 -.586E-03
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0.355E+02 -.104E+03 0.545E+02 -.364E+02 0.104E+03 -.548E+02 0.158E+01 0.766E+00 -.720E+00 0.100E-03 0.305E-04 -.517E-04
0.597E+02 -.325E+02 0.120E+03 -.621E+02 0.313E+02 -.120E+03 0.258E+01 0.160E+01 -.374E+00 0.777E-04 -.892E-04 -.807E-04
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-.216E+03 0.117E+03 0.139E+03 0.216E+03 -.121E+03 -.139E+03 -.289E+00 0.323E+01 -.233E+01 -.248E-03 -.938E-04 0.726E-03
-.274E+03 0.119E+03 0.186E+03 0.271E+03 -.118E+03 -.188E+03 0.455E+01 -.168E+01 0.135E+01 -.414E-03 0.151E-03 0.692E-03
-.182E+03 0.104E+03 0.103E+03 0.185E+03 -.998E+02 -.993E+02 -.308E+01 -.428E+01 -.421E+01 -.270E-03 0.234E-05 0.653E-03
-.946E+02 0.228E+03 0.917E+02 0.959E+02 -.229E+03 -.914E+02 -.204E+01 0.812E+00 -.909E+00 -.283E-03 -.241E-03 0.697E-03
0.231E+02 0.189E+03 -.291E+02 -.208E+02 -.190E+03 0.313E+02 -.381E+01 0.354E+00 -.203E+01 -.391E-03 -.395E-03 0.313E-03
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0.675E+02 0.642E+02 -.564E+02 -.674E+02 -.639E+02 0.571E+02 -.721E+00 -.649E+00 -.840E+00 -.324E-03 -.193E-03 0.505E-04
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-.308E+03 -.153E+03 0.243E+03 0.337E+03 0.144E+03 -.267E+03 -.303E+02 0.947E+01 0.248E+02 0.221E-03 0.817E-03 0.158E-03
0.132E+03 0.854E+02 0.822E+02 -.154E+03 -.986E+02 -.111E+03 0.237E+02 0.135E+02 0.306E+02 0.132E-03 0.443E-03 -.115E-03
0.188E+03 0.443E+03 0.816E+01 -.180E+03 -.472E+03 0.165E+02 -.930E+01 0.332E+02 -.292E+02 -.397E-04 -.118E-02 0.693E-03
0.347E+03 0.183E+03 0.422E+03 -.350E+03 -.169E+03 -.459E+03 0.355E+01 -.165E+02 0.432E+02 0.276E-03 0.104E-02 -.416E-04
0.359E+03 -.760E+01 0.250E+03 -.360E+03 0.602E+01 -.266E+03 -.517E+01 0.389E+01 0.163E+02 -.311E-03 0.583E-03 -.301E-03
-.125E+03 -.359E+03 -.837E+02 0.116E+03 0.374E+03 0.547E+02 0.128E+02 -.103E+02 0.311E+02 0.222E-03 0.414E-05 -.104E-02
-.363E+03 0.200E+03 0.820E+02 0.372E+03 -.211E+03 -.482E+02 -.100E+02 0.135E+02 -.403E+02 -.541E-03 -.447E-03 0.124E-02
-.176E+03 0.393E+02 -.888E+01 0.156E+03 -.149E+02 -.138E+02 0.274E+02 -.280E+02 0.321E+02 -.194E-03 0.711E-03 -.681E-03
0.411E+03 0.468E+02 0.214E+03 -.441E+03 -.315E+02 -.230E+03 0.321E+02 -.164E+02 0.178E+02 0.584E-03 -.156E-03 -.181E-03
0.238E+03 -.462E+02 -.139E+03 -.260E+03 0.687E+02 0.167E+03 0.238E+02 -.226E+02 -.311E+02 0.933E-03 -.612E-03 0.102E-04
-----------------------------------------------------------------------------------------------
-.305E+02 -.144E+02 -.240E+02 0.682E-12 -.240E-11 0.151E-11 0.305E+02 0.144E+02 0.240E+02 0.718E-02 0.153E-01 0.174E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.29735 9.77156 16.15458 -0.119351 1.086504 0.028484
-0.03169 9.82213 16.51389 0.114080 1.400018 0.448085
0.77811 8.67405 16.39464 -0.537484 0.420801 -0.205980
14.73809 8.57816 15.64503 0.712089 -0.094335 -0.695970
15.56397 7.40664 15.47598 1.102787 -0.323741 -1.241344
0.23014 7.46753 15.87779 -0.311656 0.438829 -0.522162
0.34220 11.30936 0.30694 2.588545 1.088217 0.970344
14.62439 11.16317 16.41676 -1.861324 1.089163 0.099003
15.71653 4.81535 15.07222 2.111890 1.267513 -0.644831
16.56117 4.59535 16.16278 1.022099 0.135572 -1.282704
0.50721 3.32431 16.32729 0.809296 0.505726 -0.532114
15.53281 3.73724 14.14695 1.344946 0.691631 -0.322593
16.10459 2.49522 14.36256 -1.154496 0.502479 1.985934
0.27527 2.26539 15.45708 -1.005604 -0.177670 1.291849
1.06793 0.83118 15.67890 0.096647 -0.317124 -0.001359
0.87438 16.37849 14.51390 -1.444325 -0.806573 0.437722
1.32862 15.07010 14.82310 -0.686943 -0.155568 0.208100
0.99474 13.94957 14.03137 -0.475112 -0.024108 -0.399786
0.19233 16.52970 13.25701 -2.440521 -2.274176 1.234862
16.58748 15.45299 12.46082 -0.579588 -1.693515 -0.407104
0.18104 14.10816 12.88460 0.425670 -1.155782 -0.497647
0.55446 11.74960 11.72453 -0.418750 0.534339 0.553735
1.95796 11.78321 11.90914 -1.419057 -1.457618 1.647901
2.82342 10.76550 11.34578 -0.965939 -1.383946 1.231560
16.68946 10.58965 11.09407 -0.034796 0.176517 -0.030339
0.82458 9.58624 10.53550 0.006189 -0.872555 -0.544028
2.24790 9.70973 10.60866 0.175333 -1.665465 -0.326250
0.59124 0.30932 0.21213 -1.250382 -0.768277 -1.858824
2.59959 1.20032 15.81180 0.103896 1.445557 0.150075
0.45138 8.29536 9.76073 -2.144986 -0.840351 0.432914
2.92230 8.56152 9.81672 2.178089 0.123579 -0.197110
1.94652 6.49301 8.31244 -1.083085 1.737569 0.713888
3.17146 6.17621 7.76938 -1.522161 1.421320 -1.010935
3.33602 5.09289 6.86446 -1.952211 1.465508 -1.330130
0.83731 5.67638 7.94244 0.732342 0.780283 -1.022962
0.99719 4.58282 7.06096 0.221613 0.435701 -0.516814
2.25684 4.27904 6.52161 0.184337 -0.261484 -0.476123
3.70936 2.40768 5.75284 -1.356158 -0.160806 -1.271395
4.85740 2.76563 5.06487 -1.483664 -3.517633 -2.458686
6.15146 2.19229 5.42767 -0.427969 -2.879327 -1.781420
3.82146 1.33277 6.72087 0.372833 1.126317 0.036328
5.04163 0.74527 6.93514 0.238374 -0.169762 -2.321791
6.25305 1.25901 6.43567 1.616503 -0.613434 -0.410622
8.21425 1.78587 7.83502 -0.343336 -0.350378 -0.510984
9.45257 1.51502 8.46881 -0.717671 -0.499504 -0.616416
10.02260 2.46836 9.31667 -1.517743 -0.578145 0.187474
7.59029 3.01621 8.08390 0.691588 -0.667765 0.328756
8.17778 3.97251 8.92247 0.137045 -0.199159 0.038831
9.39974 3.70189 9.53761 -0.578387 -0.361579 -0.079887
7.07018 14.11424 10.09718 0.482099 0.523578 2.628561
6.18871 14.94220 9.42566 3.189060 2.477398 0.701900
5.56860 14.51463 8.20569 3.826530 -1.148871 -2.092410
7.37796 12.89373 9.51308 -0.637670 0.634774 -1.568402
6.72226 12.37649 8.37487 -0.016362 0.263753 -1.052742
5.81578 13.22741 7.70405 1.112374 -0.705756 -0.570367
6.08631 16.27192 10.30715 7.307555 1.956103 0.236395
7.62015 14.76092 11.36900 2.223727 -1.811461 1.678706
6.88328 10.68537 6.37930 -0.171671 0.940989 0.218163
7.49215 11.59471 5.47679 -0.258921 -0.601594 0.114309
7.40083 11.37422 4.09170 -0.114446 -0.236400 -0.009753
6.20484 9.55512 5.84119 0.133312 0.342462 0.371247
6.11837 9.33959 4.43610 0.507463 0.647784 0.164811
6.70384 10.26380 3.53293 -0.148595 -0.562295 -0.067893
6.62742 10.14050 1.95054 0.015809 -1.183771 0.520855
5.84180 8.88945 1.32538 0.703268 -0.079530 0.299516
6.43050 8.02962 0.34062 -0.205778 0.674434 0.187347
5.69531 6.96828 16.36789 -0.053091 1.182626 -0.496966
4.47342 8.65830 1.63532 0.645615 1.062430 -0.432549
3.72840 7.71084 0.96194 0.134953 2.990769 -1.931463
4.33678 6.83171 -0.02814 0.402834 2.992268 -0.576764
3.40726 5.30785 14.49111 -0.998915 0.522573 -0.751577
2.81414 6.26862 13.58705 0.004313 -0.708074 -1.043397
2.43752 5.87240 12.27288 0.222345 -0.057027 0.317311
3.80554 4.03112 13.97279 -0.404470 0.372024 0.243191
3.41625 3.61930 12.64519 0.320692 -1.610990 -1.718664
2.64966 4.52960 11.82741 -0.484918 -0.979402 -1.525893
8.07658 10.16799 1.41789 -0.304561 -0.254085 0.262915
5.93534 11.40821 1.48512 0.082658 -1.858835 0.719933
3.62075 2.30457 11.90260 2.047192 2.410206 1.587660
2.17777 3.84403 10.52362 -0.674527 3.133621 -0.911605
2.20789 1.12150 9.52157 2.800137 -1.497704 -3.003018
1.34807 1.45568 8.60413 -0.203876 0.454396 -1.847769
0.85490 0.40744 7.66485 0.867744 -0.828404 -0.102443
2.57169 16.42291 9.67488 -1.319801 -0.489821 -2.066078
2.05938 15.49309 8.78131 -3.493829 -0.416360 -0.249521
1.26630 15.83308 7.71175 -0.871011 -1.337630 -1.834596
0.40044 15.39569 5.39662 -0.309064 -0.792684 0.986814
16.04519 16.26480 5.31404 -1.339633 -2.590697 0.184185
15.62659 0.15037 4.13171 -0.956373 -1.499921 1.530974
1.09584 15.02999 4.18327 -1.048180 -1.644298 0.003216
0.71788 15.56460 2.96480 -2.224240 -3.903504 -0.411464
16.37540 16.54560 2.87771 -1.635770 -1.287344 0.067447
16.07715 2.06671 1.73319 -1.442031 -1.096645 0.557744
15.27435 2.83542 0.94815 -0.565758 -1.668569 0.526683
15.24471 4.24272 1.17296 -1.610249 -2.616847 -2.431919
0.23371 2.75466 2.66595 1.909093 -3.039428 -3.082284
0.07101 3.95681 2.95928 -1.194040 3.048727 -0.390731
15.88412 4.78222 2.12303 1.385519 -0.513454 1.608242
13.46754 6.23597 11.50490 4.080874 -1.600190 1.598802
12.48611 6.17693 10.56555 2.532107 -1.547416 -0.567886
10.99339 6.11901 10.98863 -0.083242 3.088426 2.899267
13.16812 6.24996 12.85478 -0.514296 -0.709528 1.008764
11.77852 6.21012 13.31431 -0.686349 -0.893943 0.896938
10.74275 6.08528 12.38576 0.002704 -1.141188 3.452509
13.06115 6.27366 9.14553 1.324066 -0.404375 1.750145
14.82803 6.31833 10.75148 2.364504 -0.027977 1.876965
10.22324 5.63886 15.30273 0.581133 -0.027370 -0.563722
9.62919 4.56528 14.60181 0.008874 0.039880 0.516512
8.50852 3.89384 15.14063 0.054739 0.278895 0.369820
9.60947 6.05068 16.52534 0.512832 -0.214318 -0.273413
8.48871 5.42258 0.35429 0.426722 -0.311127 -0.458249
7.93304 4.25242 16.39569 -0.323474 0.012390 0.020722
6.72788 3.46106 0.29670 0.196353 0.356758 0.309815
5.63728 4.30628 1.12333 3.094733 -1.998817 1.706856
5.61949 4.36052 2.54042 -0.126367 0.640213 0.661658
4.67042 5.17682 3.24764 0.661159 0.013027 0.145985
4.69171 4.94728 0.47320 -1.364927 -1.198496 0.277190
3.63802 5.77358 1.20798 -0.323508 -2.974563 0.723772
3.72776 5.95948 2.58434 -1.318649 -0.572814 2.168957
1.46954 6.68116 4.00117 1.824545 1.309410 0.785017
0.57477 5.88060 3.39132 0.581238 3.028012 0.768859
15.87269 5.65433 4.00406 0.104484 1.317756 1.927740
1.07507 7.31004 5.25692 -0.246475 0.300104 0.163370
16.45233 7.17169 5.76394 0.612798 0.584997 1.227876
15.49568 6.33291 5.08899 -1.600274 0.608141 3.072200
7.30601 2.36520 1.22336 -0.110350 0.313996 -0.211043
6.04943 2.70980 15.81969 0.079079 0.088191 0.512905
15.78762 7.86792 7.01034 3.465857 2.469547 2.127210
14.08025 6.35392 5.79052 -2.771282 -3.278852 0.556989
13.05049 8.02606 7.83957 1.779489 1.762989 -1.617935
11.67987 7.67871 7.49902 1.361282 1.665271 -2.234486
10.58886 8.17556 8.37924 0.454714 0.442869 -0.857446
13.29532 8.89788 8.88181 0.092632 1.205882 -0.518807
12.24864 9.40698 9.69559 -0.387021 1.258447 -0.556774
10.87783 9.04020 9.43749 -0.700006 2.912983 -1.537352
8.39940 8.83111 10.18100 -1.251250 0.063633 0.352738
7.67769 8.97258 9.02409 0.890895 -1.608763 -1.198057
6.48302 8.29384 8.85582 -0.304310 -0.432359 0.970227
7.86654 7.94009 11.19614 -1.797551 1.659217 0.171235
6.75854 7.20262 11.00254 -2.021825 -0.788984 -0.531040
6.05544 7.32911 9.80610 -0.317693 -0.298655 -0.426966
5.29309 5.66479 8.36976 2.355105 -0.476012 1.246545
4.77570 4.36080 8.17605 1.631582 0.139294 1.733936
5.17809 3.65947 7.04834 2.807872 1.270418 1.996344
6.13826 6.22556 7.39812 -0.040021 -0.316572 0.403093
6.49074 5.53588 6.26318 0.607347 0.864629 -0.197560
6.00345 4.29131 6.05747 0.356134 1.040500 0.890201
3.84875 14.50109 8.87535 1.165561 -2.056483 0.754948
3.43556 13.60437 9.90051 1.585988 -0.525156 1.824953
2.61755 12.52073 9.51089 0.447852 0.624131 -0.966780
3.42990 14.33301 7.49817 -1.302085 -1.085907 -1.173609
2.66863 13.21892 7.14878 -0.485426 -0.804578 -1.187503
2.25898 12.29925 8.19359 0.505906 0.255953 -0.836901
3.94300 14.03968 11.26649 -0.630160 -1.591781 2.676603
4.63320 15.58039 9.51766 -3.053180 -1.492289 2.215287
1.10782 12.10158 5.52249 0.465459 0.330904 0.659472
0.05030 12.05414 6.46595 0.029804 0.032138 -0.496174
15.62784 11.26332 6.22294 0.024397 -0.073713 -0.284024
1.01118 11.30181 4.36410 0.526683 0.492937 0.304768
16.57497 10.52009 4.12451 0.174010 0.785233 0.514354
15.50755 10.49426 5.03984 0.141786 0.158754 -0.520733
14.23003 9.67733 4.75820 0.034189 1.535603 -1.480660
14.22655 8.88428 3.43293 -0.017136 0.580868 -0.204371
13.05095 8.79057 2.65595 0.324690 -0.016228 0.043208
13.00881 8.02539 1.47974 -0.052443 -0.189004 0.214756
15.38233 8.20038 2.97449 -0.614946 0.146536 -0.409621
15.34592 7.44858 1.78804 -0.467770 0.565010 -0.531079
14.14309 7.33458 1.04007 -0.908142 -0.987392 0.637659
13.44592 5.07190 16.45493 -2.704724 0.639512 0.799868
12.76975 4.57383 0.90481 -1.363341 -0.212954 -0.876177
12.21647 3.25990 0.86147 -0.152564 0.152443 -0.319536
13.57396 4.26253 15.29844 -1.934649 0.343945 0.286355
13.03655 2.95089 15.26932 -0.799821 -1.246050 -0.644265
12.33335 2.42377 16.38335 -0.539884 -1.417424 -0.698923
13.00835 10.59614 4.87124 0.181400 0.455472 -0.628937
14.07167 8.68027 5.84387 0.219573 3.910878 -3.923435
13.07292 1.93485 14.09729 0.714362 -0.019679 -2.374204
11.78385 0.97401 16.04658 -1.500722 -1.584056 1.739975
11.96895 16.19442 13.63321 0.265180 1.004420 0.737361
11.10037 15.14344 14.04313 0.625615 0.726184 -0.232785
10.87694 14.04375 13.18962 0.765391 0.808105 -0.455367
12.56520 16.09893 12.34905 -0.098191 -0.189373 0.262825
12.36079 14.96172 11.52722 -0.187383 -0.684746 0.147610
11.53917 13.88898 11.95801 -0.105863 -0.434181 -0.491894
10.08271 11.94149 11.21867 1.325314 1.323296 -1.212330
9.49437 11.79900 12.44856 0.308019 -0.410334 -1.726681
8.17203 11.42300 12.60479 0.728161 0.085109 -1.617677
9.38459 11.42952 10.12133 0.856290 0.118711 0.756496
8.00282 10.95923 10.29985 0.107441 -0.551005 1.519119
7.38739 11.05560 11.53735 -1.277926 -0.427833 0.321438
5.46997 10.96031 13.09337 0.106398 0.268663 -1.576914
4.48463 10.10434 13.66075 0.323335 -0.459084 0.165404
4.05780 10.26875 14.98502 -0.594276 -0.823891 -1.317717
5.98566 11.98246 13.86820 -3.948173 0.751555 -1.598068
5.52883 12.06165 15.30268 -4.038907 1.116188 -1.874004
4.60153 11.25797 15.79161 -3.560148 -0.265371 0.310475
12.33787 3.39627 7.86767 1.075720 -2.201397 -1.578358
12.56313 2.61496 9.04193 2.377623 -1.813318 -1.087762
12.37296 3.18261 10.32169 1.994962 -2.027615 -0.082911
11.86535 4.68044 7.93379 -3.022789 -3.325107 -1.370747
11.75787 5.27298 9.23428 1.437706 -5.902743 -0.096359
11.97750 4.47175 10.45391 0.059823 -3.266048 -0.103642
12.97095 1.17871 8.66590 0.507493 -1.419416 1.656607
12.60601 2.57693 6.59453 -0.150216 0.522686 -2.832770
11.20841 7.58145 10.65303 0.632389 -0.433836 -0.150570
12.39556 8.05176 11.34762 0.085974 4.008335 -0.737935
12.23400 8.68546 12.58306 0.045069 0.374561 0.637320
10.00611 7.83955 11.22579 0.153322 0.805838 2.438735
9.84689 8.58342 12.43162 0.932224 -0.434967 1.643613
10.95596 8.98332 13.12521 0.459990 0.693862 0.853337
10.84441 9.71407 14.51635 -0.627278 -0.004805 -0.843155
9.64289 10.72492 14.69840 0.847185 -0.518185 1.173470
9.90319 12.11948 14.82008 -0.359015 -1.153773 3.131314
8.85287 13.08854 14.93976 1.148844 0.371282 1.115572
8.32011 10.29116 14.79539 0.726276 -0.161191 1.474316
7.27231 11.21418 15.00585 2.572763 -0.993501 3.474709
7.57122 12.68951 15.01324 0.484656 0.128019 2.635279
5.87774 14.18387 16.46903 1.071194 1.735453 -0.239356
6.45110 13.66950 0.93349 0.419154 2.599608 -0.247002
5.91190 13.97793 2.23332 0.061547 1.234182 -0.205152
4.79374 15.09349 16.59293 -0.222206 0.153092 0.181872
4.26353 15.45681 1.17397 -0.700905 0.187783 0.762587
4.83500 14.86127 2.35360 -1.244155 1.036093 0.919590
12.10568 10.47732 14.72224 -1.020380 -0.281489 -0.487682
10.73054 8.65129 15.63115 -0.114591 0.732618 -0.436553
3.11008 16.39940 1.57981 0.562317 0.838743 -0.133555
4.09080 15.37335 3.63385 0.637196 -0.381209 2.372424
2.00351 0.38835 4.06720 3.345332 -0.539628 -1.634049
2.17119 0.60401 5.38838 -0.072862 -1.219126 -1.308986
1.25328 1.40639 6.14597 -0.135553 0.892041 -2.074089
0.82270 0.86928 3.47178 0.261058 -1.586763 0.416841
16.50514 1.62210 4.29216 -0.990461 -0.237513 1.371353
0.02723 1.84751 5.61822 0.151988 3.269584 1.434356
15.78546 2.53888 7.95015 -1.154350 -0.789745 -0.423341
15.99973 1.34017 8.70398 -3.810354 0.642767 0.984843
16.23106 1.38245 10.08548 -2.123030 -0.024045 0.233498
15.70908 3.73516 8.66494 -0.975409 -0.781113 -0.159464
15.90915 3.77972 10.07266 -0.629752 -0.970628 0.115023
16.20935 2.60451 10.77547 -0.622961 0.171733 0.335596
1.05780 1.85181 12.43705 -0.139430 3.262194 -1.545597
1.61023 1.42851 13.56560 2.547171 2.727763 -0.793412
2.63384 0.49836 13.69494 0.119338 -1.085110 -1.475093
1.67831 1.45951 11.28732 0.615798 0.472180 0.243298
2.86283 0.67288 11.39949 -1.654740 -1.369012 0.092233
3.31236 0.13734 12.56510 1.747051 -1.080683 2.532169
1.83318 8.80458 0.00214 -0.453518 -0.146109 -0.255924
13.67086 8.56762 15.39398 0.513452 -0.340584 0.103837
0.87280 6.57223 15.78555 -0.207489 0.728906 -0.190174
1.17701 3.23161 0.48744 -0.212840 0.345007 -0.542932
0.01346 5.43957 0.18500 0.432488 -0.354071 -0.629208
14.88409 3.91088 13.26029 0.845319 -0.385274 0.365847
15.90494 1.67320 13.66120 -0.822327 0.864246 1.365410
1.36354 12.94821 14.29398 -0.138031 0.324555 0.138998
1.96555 14.92226 15.71914 -0.376994 -0.137181 -0.481926
16.68049 0.84320 12.95583 -1.441078 -3.015195 0.208735
16.08035 15.60862 11.49238 -0.043091 -0.212349 0.450732
3.91925 10.80838 11.43566 -0.618760 0.390153 -0.263616
2.43337 12.63714 12.44262 -0.356935 -0.798491 -0.486305
15.60777 10.44157 11.03837 -0.006918 0.209683 -0.026229
0.75049 1.05064 1.03611 0.124959 -0.305894 -2.436298
1.14257 16.10467 0.44555 -1.764142 -0.117679 -0.786687
16.23556 0.07301 0.16622 0.056372 -0.224803 -1.623603
2.98081 1.62348 14.87792 0.445248 1.303158 1.262704
3.16064 0.26747 16.03362 0.298436 1.238869 -0.749709
2.73762 1.90612 16.61086 0.165815 0.835828 0.398995
4.32201 4.89112 6.43770 -2.174814 1.994476 -1.301885
4.05601 6.76786 8.05366 -1.922774 0.321027 -0.903002
16.56365 5.89916 8.36711 0.820932 -0.081063 0.034219
0.13211 3.96483 6.80186 0.490108 0.640784 -0.254840
7.05782 2.55271 4.91143 -0.126609 -0.907159 0.070627
4.81831 3.53690 4.29657 -0.531236 -0.986723 0.147758
2.92636 0.98653 7.22530 1.285172 0.339330 0.882503
5.08980 16.55838 7.46884 -0.238788 0.184970 -2.948071
10.98388 2.25746 9.80088 -1.871374 -0.542141 -0.071221
9.95711 0.55962 8.30668 -0.028155 -0.025069 0.005090
6.63443 3.23349 7.61363 1.031589 -0.411795 0.743429
7.67533 4.93426 9.09917 0.051486 -0.349575 -0.040926
9.86013 4.43999 10.19312 -0.549264 -0.690242 -0.017526
15.62557 13.12830 0.48177 0.256177 -2.328672 -0.598154
4.86993 15.22990 7.70776 3.506952 -0.735637 -1.210403
8.18483 12.35747 10.01716 -0.513447 2.496648 -0.992015
5.30343 12.90251 6.78079 0.114577 0.139957 0.516117
7.89623 12.09332 3.40655 -0.169950 -0.346130 0.497299
8.02691 12.46300 5.86929 -0.032653 -0.012558 -0.062081
5.73638 8.82928 6.52754 0.022828 0.432815 -0.721657
5.59480 8.45163 4.03465 0.189287 0.353495 0.358967
6.16773 6.31327 15.61813 0.065008 0.293140 0.441963
7.51113 8.16609 0.10552 -0.821811 -0.214850 -0.022976
4.00005 9.25847 2.42811 -0.065586 -0.218264 -0.317717
2.66045 7.54246 1.22270 0.945498 1.376132 -0.023375
1.96631 6.58130 11.56256 0.132119 -0.369155 0.598890
2.64874 7.31185 13.91936 -0.054297 -0.599498 -0.096398
4.40578 3.32388 14.56036 -1.059749 0.262247 -0.316680
8.61041 11.04425 1.81214 0.090070 -0.102696 -0.067465
8.07767 10.22536 0.32146 0.121303 0.006153 0.189342
8.60124 9.25703 1.73886 0.202932 0.052870 0.008539
4.89187 11.43585 1.82121 -0.065728 0.120571 0.158822
5.95194 11.48213 0.38698 0.495979 -0.311932 1.205558
6.44716 12.27129 1.88264 -0.283121 -2.056657 0.847012
0.10638 0.70054 6.90136 0.159177 -1.647316 1.555477
0.98702 2.48976 8.45334 1.139933 -0.321901 0.287404
3.22306 16.08774 10.53461 -1.905749 -1.288037 -1.391522
2.31974 14.43781 8.92638 -3.799570 1.513658 0.928725
14.78067 0.80139 4.05621 -2.022010 -1.667679 0.144412
15.49765 16.57672 6.20631 -0.223744 -0.297314 -0.095783
1.92221 14.32426 4.23967 -0.165055 0.190103 -0.032578
1.26280 15.33702 2.04513 -0.247601 -0.299122 0.380348
14.67216 4.87191 0.48897 1.611829 -0.864446 1.184540
14.67640 2.40658 0.14574 0.016214 -0.098425 0.301408
1.05520 2.21695 3.15445 0.778512 2.857904 -1.385763
0.59293 4.42189 3.83980 -0.039887 -2.687806 -0.577355
15.79179 5.87785 2.37225 -0.511798 -1.991423 -2.191209
7.05408 0.11338 12.28467 -0.008254 -0.965453 -1.177099
10.25239 5.97237 10.20016 -0.517340 -1.645865 1.831004
13.99826 6.29574 13.55111 -0.260481 0.076452 -0.121396
9.69684 6.01304 12.66792 0.144535 -0.403128 0.254398
8.05975 3.05929 14.57433 0.484447 0.465699 0.089607
10.05382 4.26873 13.63459 -0.173830 -0.229892 0.413400
10.02035 6.97228 0.34725 -0.108872 -0.410110 0.115119
8.03056 5.75561 1.30150 0.311171 -0.008910 -0.311434
4.66698 5.16841 4.35464 0.111076 0.456885 -0.610464
6.35478 3.75151 3.10128 -0.404849 0.449567 -0.158398
4.65906 4.88160 16.04446 1.500853 -1.309751 2.762597
2.78922 6.24223 0.60723 -0.284908 -3.232401 2.022967
15.16603 4.91120 3.53325 0.048185 1.233495 2.276741
0.82854 5.31545 2.43591 0.937845 2.793367 1.135195
1.79580 7.89611 5.83919 -0.147964 0.022520 -0.258842
8.04565 1.76657 0.67891 0.095177 -0.067501 0.042983
6.49713 1.70338 1.57575 0.086764 0.028113 0.012475
7.79269 2.82725 2.08787 0.231380 -0.139848 0.120642
5.66944 3.47293 15.13198 0.633468 -0.286523 0.166882
5.22084 2.07984 16.16847 -0.025107 -0.024923 -0.053116
6.77488 2.09040 15.28196 -0.185967 -0.240759 0.052991
9.56727 7.86355 8.17553 -0.080325 0.204565 -0.348793
11.41650 7.03673 6.68091 -0.917388 1.731147 -2.592940
14.33124 9.19266 9.09407 -0.342208 -0.322099 0.262628
12.46817 10.07283 10.52218 -0.007120 0.597226 -0.432727
5.85013 8.48119 7.98028 0.225239 0.560855 1.124084
8.01635 9.68982 8.24977 0.213347 -1.414333 0.419309
8.44055 7.79056 12.13155 -2.712208 -0.671398 -0.753284
6.39152 6.52563 11.77970 0.091558 -0.040113 -0.100066
4.81430 2.65122 6.91242 1.271662 1.854446 2.437159
4.08476 3.92247 8.89006 0.235025 -0.126398 0.257600
6.54998 7.21496 7.56533 0.121596 -0.963365 -0.658956
7.16432 5.99118 5.52942 -0.088795 0.023187 0.045514
6.25048 3.77074 5.14496 0.743931 2.654617 0.827912
15.19327 6.37479 8.47623 -2.397831 -0.086782 2.118610
2.29469 11.84681 10.31379 0.069424 1.211835 -2.229039
3.76409 15.08969 6.76655 -0.591245 -0.696287 -0.256089
1.64793 11.41684 7.92687 0.509709 0.397966 0.244653
14.81269 11.23169 6.96923 0.409301 0.151270 -0.221758
0.12900 12.64324 7.38327 -0.335850 -0.064592 -0.290238
1.83379 11.29808 3.64339 -0.066272 0.067197 -0.017819
16.50792 9.91147 3.21499 0.285286 0.768400 0.194651
12.08174 7.96611 0.89883 0.271323 -0.044535 0.193573
12.15295 9.33198 2.98651 0.220422 -0.239198 -0.305543
16.31376 8.27211 3.56414 -0.611423 -0.331258 -0.559569
16.25841 6.92872 1.44912 -0.401534 1.058368 -0.142697
11.68445 2.81461 1.72937 0.388910 0.442184 -0.334802
12.70366 5.18077 1.82998 -0.014403 -0.380897 -0.441813
14.07303 4.62443 14.40484 -2.724733 -0.010464 0.385504
12.99635 11.09517 5.84487 -0.077027 0.063089 0.055154
12.07900 10.02613 4.74999 -0.106553 0.072441 0.145317
13.07598 11.35739 4.07483 -0.282553 0.094193 0.136508
14.94703 7.95808 5.72753 -0.538018 3.937645 -2.860850
13.13651 8.11460 5.76076 -0.428333 1.559534 -1.465340
14.13976 9.13985 6.84861 -0.118754 1.588420 -1.448769
10.14303 13.29654 13.49139 0.700431 1.920759 -0.746202
10.61195 15.20163 15.02835 0.190356 0.050262 -0.309460
13.18767 0.20612 12.04472 -0.197463 -0.403108 -0.010152
12.84151 14.92596 10.54161 -0.089818 0.084638 0.234919
7.72964 11.40550 13.57769 1.129523 0.037928 -2.456270
10.10990 11.97589 13.32894 -0.253591 -0.704993 -2.099386
9.83360 11.39975 9.12649 -0.275777 0.441772 -0.117016
7.47042 10.58042 9.43813 -0.075771 1.532959 0.876967
3.28161 9.61470 15.39892 0.152892 0.020567 -0.272661
4.04299 9.32789 13.04456 0.102292 -0.245708 -0.002588
6.73234 12.69015 13.47568 -1.579311 0.013937 -0.966095
6.07812 12.74615 15.96339 -2.076382 -3.814459 0.214375
4.29697 11.41875 0.11925 -0.527819 -0.161212 -0.456319
5.25969 15.89737 11.73622 -1.511395 -1.977792 -1.073201
12.51800 2.53868 11.20744 0.056269 0.334197 -0.210123
11.68451 5.23159 6.99320 -1.840309 -2.806502 -0.729623
11.84622 4.92740 11.45865 -0.124391 -3.991999 0.156186
13.13957 8.99680 13.11787 -0.195020 -0.004644 -0.398529
13.36351 7.82432 10.93101 -0.093741 2.151218 0.045462
9.12678 7.41447 10.66938 2.739497 -1.181414 0.537004
8.83961 8.88507 12.78410 1.386118 0.295682 0.258830
9.10101 14.15227 14.99778 -0.175302 -0.280079 -0.109127
10.95083 12.48392 14.73857 -0.787590 -0.358006 0.698501
8.08123 9.22517 14.71620 -0.160297 0.202259 0.125166
6.24809 10.81522 15.12107 3.007035 -2.366527 1.581820
6.32336 13.51508 3.15962 -0.198704 0.396376 -0.634376
7.30589 12.95622 0.85688 -0.222198 1.476903 -0.427151
4.35403 15.59747 15.71822 0.306151 -0.482044 0.076986
12.98419 9.81655 14.71246 -0.482282 0.539408 -0.068767
12.06445 10.95492 15.70686 -0.928486 -0.738914 -0.998532
12.23884 11.25762 13.96217 0.256460 -0.001644 -0.103469
9.81283 8.06508 15.49499 0.168246 0.186178 0.006209
10.70971 9.12526 16.61565 -0.165904 0.335749 0.165326
11.59083 7.96844 15.58616 -0.349804 0.437283 0.079437
1.52553 1.72592 7.16093 1.216246 1.962561 -2.659681
3.05601 0.18028 5.89266 -1.361688 -0.924249 -1.179639
0.68485 0.82374 2.40602 2.785688 1.937197 0.099750
15.63159 1.98764 3.77612 0.755894 1.242748 0.451859
16.44625 0.44988 10.63297 -0.485628 0.281122 -0.385926
16.02981 0.37814 8.18108 -2.035273 0.409423 1.480625
15.48894 4.67169 8.12475 -0.192931 -1.120318 0.300885
15.83284 4.72894 10.60856 0.538622 -0.711909 -0.203611
2.95293 0.07044 14.63915 0.162283 -0.494832 -1.755759
1.16925 1.78936 14.49469 1.460766 0.471077 -2.732837
1.20286 1.74460 10.33585 -2.818490 -1.920176 1.097402
3.52534 0.65300 10.47739 0.683015 1.831790 3.809329
4.09604 16.13273 12.54261 -1.045705 -1.850133 1.055048
13.26237 0.36018 6.51954 -0.660519 1.754843 1.293800
15.74407 12.08051 0.21691 0.556634 -1.032729 -0.259700
1.77534 7.71586 9.25690 0.123271 0.171374 0.532752
6.92944 16.11955 11.45601 1.063083 -0.569796 -0.860390
2.71562 2.43577 10.59785 1.622284 4.892968 -0.595715
14.45981 6.29180 9.28862 -0.261711 -2.447217 2.356651
14.20694 7.33953 7.01015 0.825039 -6.987405 4.841885
4.68804 15.27946 11.01133 -5.134793 -3.732771 1.422235
12.25363 0.73691 14.57721 0.155482 0.173950 0.074080
12.99768 1.20538 7.13802 -0.489064 0.846334 0.501027
3.03606 16.35031 3.11648 2.021168 0.178760 0.543492
1.56980 11.75018 0.72807 -6.335449 -1.870027 -2.029433
13.35684 11.52389 16.24375 8.466207 0.435689 3.192083
14.98800 6.12228 14.83396 6.035738 0.393387 -1.497637
16.32300 12.90225 12.12737 2.692161 -0.232040 0.209153
4.25883 8.40183 9.64482 -8.684528 3.226664 0.552413
15.87734 7.82912 9.56092 8.282110 3.495705 3.199253
2.44704 3.14073 5.56664 2.204692 1.956293 0.951743
7.56983 0.78754 6.91664 -0.935634 1.890283 0.732120
5.12832 0.75364 10.10655 5.029712 -0.331108 3.360961
8.53067 14.24522 12.25017 -4.851316 3.434867 -3.963734
6.98546 10.95613 7.86185 -1.510116 3.224991 -2.571155
3.32200 5.64120 15.90940 -2.946833 2.987476 -7.648960
1.39842 4.35194 9.53132 4.138223 -3.481337 5.384895
4.45666 1.17163 12.36158 2.521088 4.997482 0.702543
0.81469 14.82573 6.71567 -0.296090 2.932479 -0.322506
15.97219 0.53537 1.71158 -5.180972 0.490815 5.395118
12.36016 6.32298 7.81119 6.296484 2.706363 1.070000
16.07989 6.35277 11.35216 -6.117526 -0.587250 -2.132706
11.49726 6.29455 14.79822 -1.607049 -2.103878 -2.188509
2.84319 7.04502 3.32977 -0.899981 -2.717798 0.497876
12.93744 5.72171 5.40540 5.669347 3.709476 1.483256
16.32210 8.74502 7.88558 -3.458912 -2.693632 -8.423143
9.76507 9.53116 10.33144 0.548272 -3.002759 -3.283539
4.94584 6.42361 9.53488 3.980278 -2.106388 -0.178658
3.77495 13.44829 12.48749 2.231837 3.995929 -5.070059
5.32605 0.05987 8.83141 -4.091733 1.558551 -0.019876
2.29394 12.99122 5.73364 -0.646461 -1.763166 2.118067
14.06443 6.53587 -0.19727 -3.488910 -1.400620 4.967323
11.05786 0.20012 0.15485 3.736644 4.080746 -4.576936
13.70463 2.09238 12.88117 -3.562355 -1.120295 5.801657
11.38837 12.63368 11.07721 -1.679608 1.147948 1.374549
5.94825 10.75193 11.70796 1.514215 0.401396 1.676891
13.26244 0.13610 9.50928 -1.305493 4.665400 -4.553305
12.51873 2.98944 5.29369 0.553196 -2.747678 6.258475
11.24834 6.91455 9.25314 -6.130302 2.311143 0.415954
6.42291 13.85217 15.01982 3.565646 4.451935 2.075569
4.34833 15.00965 4.94205 -1.289334 2.044350 -6.468855
2.36473 0.41402 0.84910 7.544479 -3.632500 9.456186
15.63481 2.51369 6.44143 1.883787 -1.170556 0.848811
16.54709 2.61851 12.19957 1.259886 -0.062563 -3.566216
-----------------------------------------------------------------------------------
total drift: -0.008896 0.010483 0.002211
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2920.2132797788 eV
energy without entropy= -2920.1728372768 energy(sigma->0) = -2920.19979894
d Force = 0.5398491E+03[-0.175E+03, 0.125E+04] d Energy = 0.2917516E+03 0.248E+03
d Force = 0.5547934E+03[-0.190E+04, 0.301E+04] d Ewald = 0.3034887E+03 0.251E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1906
total energy-change (2. order) :-0.1795750E+02 (-0.7042048E+02)
number of electron 1440.0000047 magnetization
augmentation part 52.0608709 magnetization
free energy = -0.293817077441E+04 energy without entropy= -0.293828834115E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 2284
total energy-change (2. order) :-0.1855428E+01 (-0.2452582E+01)
number of electron 1440.0000050 magnetization
augmentation part 51.9578010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
0.6823
free energy = -0.294002620270E+04 energy without entropy= -0.293982419865E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 2428
total energy-change (2. order) : 0.1375964E+00 (-0.3758184E+00)
number of electron 1440.0000046 magnetization
augmentation part 51.8614570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7266
1.0577 0.3954
free energy = -0.293988860630E+04 energy without entropy= -0.294004613157E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) : 0.2670471E+00 (-0.7009896E-01)
number of electron 1440.0000047 magnetization
augmentation part 51.8440176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9320
1.4727 0.9458 0.3774
free energy = -0.293962155923E+04 energy without entropy= -0.293966714601E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) : 0.3386206E-02 (-0.7090355E-01)
number of electron 1440.0000048 magnetization
augmentation part 51.8487345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
1.8892 1.0038 0.3844 0.3844
free energy = -0.293961817303E+04 energy without entropy= -0.293954251491E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) : 0.3176031E-01 (-0.4934594E-01)
number of electron 1440.0000048 magnetization
augmentation part 51.8380338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8775
2.0593 0.9354 0.6235 0.4277 0.3415
free energy = -0.293958641271E+04 energy without entropy= -0.293953499383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.4327365E-02 (-0.1035178E-01)
number of electron 1440.0000047 magnetization
augmentation part 51.8313722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8811
2.1692 0.9593 0.9593 0.4338 0.4338 0.3312
free energy = -0.293958208535E+04 energy without entropy= -0.293954925318E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 2276
total energy-change (2. order) : 0.9072644E-03 (-0.3857841E-02)
number of electron 1440.0000047 magnetization
augmentation part 51.8280177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
2.2748 1.1730 1.1730 0.5658 0.4422 0.3728 0.3253
free energy = -0.293958117808E+04 energy without entropy= -0.293955423152E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 2156
total energy-change (2. order) : 0.8284965E-03 (-0.1468207E-02)
number of electron 1440.0000047 magnetization
augmentation part 51.8248899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
2.3122 1.2972 1.2972 0.6261 0.6261 0.3854 0.3854 0.3105
free energy = -0.293958034959E+04 energy without entropy= -0.293955902743E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 2252
total energy-change (2. order) : 0.3203171E-03 (-0.3384228E-03)
number of electron 1440.0000047 magnetization
augmentation part 51.8266860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
2.3573 1.5357 1.1312 0.7620 0.7620 0.4287 0.4287 0.3567 0.3121
free energy = -0.293958002927E+04 energy without entropy= -0.293954864668E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 2164
total energy-change (2. order) : 0.7062381E-04 (-0.1923422E-03)
number of electron 1440.0000047 magnetization
augmentation part 51.8289499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
2.4369 1.5795 0.9742 0.9486 0.9486 0.5695 0.3931 0.3931 0.3411 0.3096
free energy = -0.293957995865E+04 energy without entropy= -0.293954775988E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 2212
total energy-change (2. order) : 0.3162409E-04 (-0.8331082E-04)
number of electron 1440.0000047 magnetization
augmentation part 51.8302024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9000
2.5610 1.4095 1.4095 0.9903 0.9903 0.6646 0.4586 0.4079 0.3768 0.3088
0.3224
free energy = -0.293957992702E+04 energy without entropy= -0.293954833652E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) : 0.1633872E-04 (-0.1922976E-04)
number of electron 1440.0000047 magnetization
augmentation part 51.8303150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
2.6002 1.6373 1.6373 0.9495 0.9495 0.9198 0.6837 0.4560 0.3940 0.3801
0.3122 0.3122
free energy = -0.293957991068E+04 energy without entropy= -0.293954777230E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) :-0.2323301E-05 (-0.3271157E-05)
number of electron 1440.0000047 magnetization
augmentation part 51.8303150 magnetization
free energy = -0.293957991301E+04 energy without entropy= -0.293954778742E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7089 0.7215
(the norm of the test charge is 1.0000)
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6 -54.2488 7 -56.6618 8 -56.7678 9 -55.2739 10 -53.9234
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E-fermi : 1.6590 XC(G=0): -7.7689 alpha+bet : -7.0604
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2022.62241 2022.62241 2022.62241
Ewald -7456.25924 8814.55880 15993.17397-13090.42414 5494.42413 2947.95239
Hartree 13195.68418 28034.35427 32893.04082-12228.65052 2408.23911 1775.95620
E(xc) -5608.31974 -5603.48422 -5594.03323 -0.07241 16.15159 5.57237
Local -23344.01585-54450.01518-66190.92546 25320.84434 -7598.03538 -4534.46867
n-local -2344.06455 -2332.71059 -2335.37476 -7.43558 15.03068 -3.98923
augment 198.85277 201.05251 191.89422 -0.38091 -2.07900 -5.70070
Kinetic 23399.93150 23423.62546 23092.12112 26.52196 -450.24281 -156.96712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 64.4314750 110.0034508 72.5190691 20.4027440 -116.5116965 28.3552284
in kB 22.0110631 37.5793493 24.7739449 6.9699799 -39.8026944 9.6867055
external PRESSURE = 28.1214524 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4689.94
direct lattice vectors reciprocal lattice vectors
16.730517393 0.009732381 -0.000822064 0.059771035 -0.000034711 0.000002764
0.009732381 16.752124143 -0.083048225 -0.000034711 0.059695411 0.000296258
-0.000822064 -0.083048225 16.733978794 0.000002764 0.000296258 0.059760122
length of vectors
16.730520244 16.752332824 16.734184891 0.059771045 0.059696157 0.059760856
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.354E+02 -.126E+02 -.193E+02 0.244E-11 -.375E-11 -.398E-12 0.355E+02 0.126E+02 0.193E+02 -.386E-01 0.670E-02 0.171E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.31061 9.77859 16.16334 0.841394 0.428874 0.065760
-0.01957 9.82785 16.53109 -0.670454 0.680031 0.030148
0.77640 8.65805 16.40301 -0.357786 1.234181 0.088487
14.76766 8.56790 15.65079 0.569794 0.256114 -0.549530
15.59697 7.39887 15.48216 0.943796 -0.428685 -1.185286
0.22767 7.46326 15.88920 -0.078520 -0.103912 -0.599962
0.36559 11.34238 0.29612 0.985124 0.246575 0.358546
14.63018 11.17050 16.42459 0.874692 0.121762 0.390469
15.75278 4.81022 15.08408 2.132450 1.064432 -0.554016
16.59331 4.58101 16.17496 0.982033 0.184402 -1.296006
0.51117 3.30238 16.33820 0.956847 0.989328 0.284538
15.57122 3.72089 14.16490 0.680331 1.398850 -0.606049
16.11985 2.49077 14.39525 -0.699513 -0.495653 1.646998
0.26957 2.24885 15.49565 -0.944721 -0.829444 0.238635
1.06316 0.79979 15.71023 0.704677 0.314286 -1.047556
0.87146 16.38044 14.51870 -1.461108 -0.651019 -0.187750
1.32643 15.07433 14.81705 -0.354289 -0.041058 0.755071
0.99889 13.95701 14.03313 -0.709581 -0.362053 -0.850112
0.17566 16.51224 13.25048 -1.657306 -0.442152 2.066866
16.61740 15.46457 12.45913 -0.984893 -2.628438 -1.217077
0.18286 14.10929 12.87517 0.733219 -1.147767 -0.096399
0.55682 11.75727 11.72652 -0.609663 0.403457 0.532280
1.94736 11.77156 11.91584 -0.530458 -0.742716 1.744933
2.82405 10.76368 11.35732 -0.874803 -1.640865 0.741875
16.71646 10.60224 11.09714 0.030367 -0.385765 -0.344556
0.81553 9.57551 10.52918 1.001078 -0.056943 -0.069048
2.26886 9.69893 10.60504 -1.065295 -1.150210 0.035323
0.59006 0.30648 0.18129 -1.390279 -0.977375 0.459416
2.60519 1.18890 15.83854 0.011897 0.832524 0.057329
0.44362 8.29043 9.76170 -1.289875 -0.339033 0.795430
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15.52319 16.60166 6.18761 -0.133312 -0.390990 -0.119611
1.92690 14.34779 4.22225 -0.136607 0.136957 -0.043944
1.26653 15.36400 2.02418 -0.237207 -0.406544 0.393449
14.70359 4.88288 0.48541 1.631070 -1.137507 1.301199
14.70087 2.41377 0.14295 -0.062648 -0.112180 0.316389
1.06864 2.23316 3.14966 0.211190 2.624944 -1.445598
0.59841 4.40835 3.84176 -0.325010 -2.466279 -1.053440
15.81396 5.88477 2.35289 -0.396520 -2.464460 -2.039949
7.06559 0.08848 12.29707 -0.028350 -0.846533 -1.025982
10.26559 5.96094 10.21667 -0.376310 -1.619848 1.785880
14.02088 6.28865 13.56060 -0.349679 0.076064 0.002833
9.71401 6.00341 12.67774 0.140694 -0.405682 0.445778
8.07437 3.04322 14.59244 0.564188 0.607535 0.173421
10.07011 4.25517 13.65088 -0.246635 -0.241209 0.482582
10.03736 6.98605 0.33667 -0.151098 -0.458262 0.096087
8.04458 5.76683 1.29415 0.433841 -0.037294 -0.491640
4.67545 5.17512 4.35253 0.147953 0.412108 -0.844355
6.36551 3.75545 3.10025 -0.588925 0.615502 -0.249726
4.68726 4.85367 16.06966 0.861568 -1.048902 3.042476
2.78472 6.23983 0.60750 0.366961 -3.290439 2.083237
15.18503 4.92147 3.54315 0.534015 1.480919 2.158336
0.83992 5.33685 2.42944 0.597366 2.790005 1.656545
1.79984 7.90325 5.83477 -0.193561 -0.041005 -0.333614
8.05980 1.76965 0.67700 0.027676 -0.011602 0.054552
6.50668 1.70413 1.57629 0.213880 0.160725 -0.069126
7.80709 2.83038 2.08772 0.183929 -0.154535 0.050616
5.68186 3.45528 15.15082 0.639087 -0.403210 0.246293
5.22787 2.05650 16.19153 0.093036 0.079370 -0.095600
6.78482 2.06842 15.30316 -0.194274 -0.194107 0.100505
9.58381 7.86780 8.17413 -0.128024 0.289217 -0.397941
11.43000 7.05405 6.66694 -0.843878 1.371960 -2.654079
14.35495 9.19725 9.09458 -0.471834 -0.343827 0.254227
12.48927 10.07946 10.51971 0.025103 0.705502 -0.384773
5.86112 8.48886 7.98405 0.319213 0.532591 1.165242
8.03371 9.69046 8.24738 0.066413 -1.486528 0.540111
8.44255 7.78176 12.13828 -2.800900 -0.464488 -1.066476
6.40285 6.51953 11.78785 0.119208 -0.004917 -0.155510
4.82965 2.65614 6.93490 1.183671 1.727931 2.105151
4.09334 3.91569 8.89871 0.213357 -0.144693 0.301621
6.56245 7.21293 7.56184 0.098155 -0.946339 -0.631318
7.17700 5.99547 5.52780 -0.164967 0.011488 0.108382
6.26636 3.78857 5.15130 0.613671 2.261864 0.774474
15.20965 6.37550 8.48742 -2.652555 -0.112886 2.238580
2.30034 11.85940 10.30079 0.101824 1.233148 -2.373109
3.77097 15.10763 6.74877 -0.696576 -0.874514 -0.089838
1.65388 11.42644 7.92114 0.630042 0.594921 0.296300
14.83863 11.24591 6.96166 0.548648 0.171770 -0.343887
0.13000 12.65599 7.37252 -0.345747 -0.081620 -0.290725
1.83912 11.31541 3.62950 -0.129307 0.054506 0.044952
16.53702 9.93241 3.20318 0.303334 0.828714 0.295469
12.10254 7.98282 0.88686 0.377067 -0.051915 0.270074
12.17363 9.34755 2.97449 0.343245 -0.307279 -0.360146
16.33936 8.28416 3.55406 -0.743901 -0.327823 -0.662273
16.28503 6.94813 1.43831 -0.564818 1.102294 -0.091561
11.70384 2.82016 1.72739 0.518051 0.600912 -0.485124
12.72462 5.19020 1.82405 -0.027325 -0.525249 -0.655969
14.08010 4.61194 14.42142 -2.524970 0.015452 0.465463
13.01808 11.11080 5.83605 -0.036872 0.031125 0.018297
12.09784 10.04057 4.74136 0.044804 0.114286 0.140737
13.09841 11.37729 4.06100 -0.351636 -0.008480 0.293832
14.98354 7.98500 5.69958 -1.332512 3.723954 -2.132169
13.15111 8.13454 5.74538 -0.124490 1.385559 -1.231000
14.16291 9.16359 6.83928 -0.161053 1.193372 -1.612796
10.16352 13.31190 13.48702 0.837734 1.947794 -0.758022
10.63182 15.20963 15.02735 0.241676 0.001077 -0.480462
13.20816 0.18820 12.06350 -0.281022 -0.537603 0.018733
12.86459 14.94126 10.53363 -0.141579 0.060633 0.320921
7.74995 11.40702 13.56594 1.125119 0.055431 -2.260500
10.12982 11.97609 13.32154 -0.505665 -0.742241 -2.232533
9.84985 11.41186 9.12117 -0.277590 0.382828 -0.079248
7.48389 10.59559 9.44089 -0.094513 1.457189 0.779671
3.28821 9.60825 15.40748 0.248569 0.060777 -0.366665
4.05170 9.32467 13.05008 0.080577 -0.294266 -0.008805
6.73778 12.69608 13.46832 -1.645505 -0.130948 -0.717571
6.08085 12.72122 15.97737 -2.185300 -3.362701 -0.338613
4.30369 11.44209 0.09629 -0.568994 -0.209137 -0.297632
5.26514 15.90573 11.73096 -1.727739 -2.348918 -1.559790
12.53832 2.52782 11.22233 0.064669 0.429831 -0.386633
11.69129 5.21374 6.98433 -1.555816 -2.389717 -0.162240
11.86587 4.89659 11.47486 -0.157004 -3.676374 -0.304014
13.16220 8.99542 13.12191 -0.322338 -0.020072 -0.388729
13.38382 7.83685 10.93547 0.064222 1.965682 0.059713
9.15469 7.40033 10.67136 2.795970 -0.612713 0.982242
8.86038 8.88586 12.79217 1.536340 0.166048 0.161656
9.11673 14.15620 14.99776 -0.144028 -0.317908 -0.114199
10.96949 12.48527 14.74476 -1.060446 -0.433539 0.729597
8.09429 9.22075 14.72505 -0.113341 0.281152 0.131626
6.27032 10.79451 15.13873 3.159084 -1.804108 1.343649
6.33564 13.53876 3.14198 -0.248913 0.508746 -0.918787
7.32210 12.98778 0.83370 -0.503715 1.650240 -0.388593
4.36418 15.60155 15.71706 0.408448 -0.573820 0.148558
13.00535 9.81621 14.71985 -0.628336 0.567388 -0.121386
12.07826 10.94916 15.71177 -0.746174 -0.724364 -1.174658
12.26197 11.25978 13.96477 0.187096 -0.098489 -0.052832
9.82958 8.05705 15.50659 0.251439 0.268115 0.004848
10.72725 9.11912 16.62889 -0.163684 0.349474 0.089884
11.60940 7.96185 15.59870 -0.422477 0.500797 0.046594
1.53773 1.73227 7.15916 0.939888 1.548060 -2.936176
3.05549 0.16409 5.89593 -1.496584 -0.696315 -1.168352
0.70061 0.83269 2.40877 2.689250 1.792118 0.112543
15.66248 1.99388 3.78173 0.551831 1.295721 0.372076
16.47023 0.43587 10.64820 -0.548834 0.440383 -0.463897
16.04336 0.36871 8.20115 -1.909552 0.546853 1.456633
15.51246 4.66615 8.13008 -0.134067 -1.246897 0.421431
15.86104 4.72116 10.61742 0.548437 -0.826393 -0.278776
2.95931 0.04222 14.65341 0.058311 -0.330081 -1.690881
1.17627 1.77487 14.50672 1.633507 0.240599 -3.067265
1.18260 1.72181 10.35075 -2.080205 -1.897498 1.474936
3.54097 0.64818 10.50885 0.169126 1.575744 4.001469
4.09722 16.13440 12.54107 -0.670005 -1.827075 1.040240
13.28010 0.36066 6.53538 -0.672697 1.802271 1.331658
15.77454 12.09235 0.19199 0.571498 -0.047413 0.062036
1.78044 7.72096 9.26576 0.075859 -0.281190 0.097503
6.95029 16.13146 11.44349 1.082257 -0.509839 -0.556619
2.73561 2.47196 10.60302 1.258974 2.866000 -0.292316
14.46511 6.27300 9.30678 1.821784 -1.864169 1.983799
14.22434 7.30034 7.04347 1.536180 -5.072825 3.473171
4.66625 15.26928 11.01230 -3.970015 -2.637616 1.192135
12.27508 0.72246 14.60341 0.000284 -0.392497 -0.288278
13.01353 1.20966 7.15573 -0.261654 0.100357 -0.121231
3.05814 16.37921 3.09158 1.682137 0.152405 1.178245
1.53789 11.76054 0.69735 -4.871573 -1.207501 -1.498560
13.43611 11.52563 16.27307 5.197799 0.915100 2.369277
15.05378 6.10862 14.82253 5.085841 0.790296 -0.336574
16.36675 12.90954 12.12702 2.446348 -0.203628 0.129665
4.21437 8.43096 9.65092 -6.265688 2.055748 0.158156
15.94753 7.85398 9.58427 6.976606 2.681810 2.497456
2.46643 3.15017 5.57781 1.773394 1.733397 0.664961
7.57556 0.79146 6.93076 -0.760914 1.563823 0.670600
5.15789 0.75265 10.14631 5.151344 -1.393998 2.653515
8.51684 14.27547 12.22117 -3.547286 2.721151 -2.730765
6.98783 10.99046 7.83766 -1.239569 2.456033 -2.102496
3.27798 5.65604 15.84963 -0.939663 1.983382 -4.318471
1.42526 4.32173 9.57413 2.928813 -2.429747 3.628546
4.48131 1.18064 12.38500 2.171867 4.943800 0.511473
0.81699 14.86445 6.70070 -0.285486 2.323427 -0.445262
15.95912 0.53969 1.75756 -4.250431 0.441056 3.690560
12.42789 6.34438 7.80221 4.689576 1.973463 2.234183
16.07078 6.34565 11.34908 -4.885531 -0.438515 -1.864901
11.50713 6.27154 14.79689 -1.480807 -1.856807 -1.748793
2.84281 7.03847 3.32520 -0.710081 -2.501997 0.553674
12.99038 5.75060 5.41383 4.229066 2.541042 0.893119
16.32983 8.73969 7.83989 -2.461884 -1.642707 -6.805551
9.78572 9.51757 10.31101 0.405384 -2.630897 -2.781839
4.98075 6.40071 9.53606 3.353721 -1.196988 0.218120
3.79989 13.48100 12.45394 1.657156 2.907069 -3.422514
5.31930 0.05474 8.83902 -4.387227 1.406644 0.592834
2.29642 12.99739 5.73523 -0.658445 -1.666974 1.675527
14.06020 6.54723 -0.16038 -2.637184 -1.643312 2.881607
11.09722 0.22732 0.12835 2.868873 3.025959 -3.673393
13.70625 2.07171 12.93258 -2.951366 -1.060291 4.547691
11.39715 12.64788 11.08196 -1.348884 1.182975 1.235234
5.96903 10.75925 11.72186 1.265158 0.132673 1.213797
13.27532 0.15266 9.49727 -0.976496 3.342716 -3.610065
12.54211 2.97315 5.33536 0.445658 -2.251339 4.507538
11.22324 6.92950 9.25675 -4.944744 2.163294 0.563833
6.45788 13.89777 15.02231 3.070403 2.960660 2.676266
4.35129 15.04358 4.88725 -1.116826 1.760620 -5.209162
2.42425 0.38960 0.91341 3.868127 -0.942453 5.766513
15.67173 2.50301 6.45247 1.577014 -0.918121 0.861587
16.58495 2.60258 12.18601 0.726919 0.385812 -2.392004
-----------------------------------------------------------------------------------
total drift: 0.001553 0.011269 0.001087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2939.5799130071 eV
energy without entropy= -2939.5477874213 energy(sigma->0) = -2939.56920448
d Force = 0.1837977E+02[ 0.137E+02, 0.230E+02] d Energy = 0.1936663E+02-0.987E+00
d Force = 0.2153118E+03[ 0.180E+03, 0.251E+03] d Ewald = 0.2235279E+03-0.822E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1906
total energy-change (2. order) :-0.6909007E+01 (-0.1454351E+03)
number of electron 1439.9999958 magnetization
augmentation part 52.7285046 magnetization
free energy = -0.294648891748E+04 energy without entropy= -0.294661938199E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 2276
total energy-change (2. order) :-0.3568191E+01 (-0.5153405E+01)
number of electron 1439.9999954 magnetization
augmentation part 52.7041880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8267
0.8267
free energy = -0.295005710823E+04 energy without entropy= -0.294996511681E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) : 0.3414347E+00 (-0.5817791E+00)
number of electron 1439.9999956 magnetization
augmentation part 52.5789281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8647
1.1479 0.5815
free energy = -0.294971567351E+04 energy without entropy= -0.294985830595E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 2356
total energy-change (2. order) : 0.4014785E+00 (-0.1612722E+00)
number of electron 1439.9999956 magnetization
augmentation part 52.4980411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
1.5245 0.9328 0.4662
free energy = -0.294931419501E+04 energy without entropy= -0.294940489575E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------