Stage_1/OUTCAR.out output for 1026: XXXOptical_6FDABAPP_6_geofrom1020
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.25 22:56:26
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical_6FDABAPP_6_geofrom1020
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
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 = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.73 0.72 0.75
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE N 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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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
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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.46 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06
0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06
1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06
1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-06
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
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 O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 4 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: Optical_6FDABAPP_6_geofrom1020
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 0.843 0.358 0.012- 2 1.32 4 1.44 121 1.46
2 0.896 0.338 0.959- 1 1.32 7 1.48 3 1.52
3 0.859 0.322 0.880- 259 1.09 2 1.52 6 1.58 95 1.71
4 0.775 0.406 0.004- 260 1.09 1 1.44 5 1.55 120 1.57
5 0.741 0.396 0.921- 261 1.14 4 1.55 6 1.57 97 1.57
6 0.767 0.316 0.885- 92 1.48 9 1.54 5 1.57 3 1.58
7 0.969 0.311 0.994- 435 1.22 2 1.48 472 1.49
8 0.923 0.369 0.125- 436 1.22 472 1.44 121 1.52
9 0.766 0.306 0.796- 460 1.38 10 1.52 95 1.53 6 1.54
10 0.779 0.220 0.780- 13 1.38 11 1.49 9 1.52
11 0.853 0.175 0.781- 262 1.09 12 1.49 464 1.49 10 1.49
12 0.846 0.102 0.828- 16 1.39 15 1.43 11 1.49
13 0.711 0.178 0.778- 263 1.09 10 1.38 14 1.40
14 0.705 0.100 0.802- 264 1.08 13 1.40 15 1.41
15 0.772 0.064 0.833- 17 1.38 14 1.41 12 1.43
16 0.900 0.052 0.859- 265 1.08 12 1.39 471 1.40
17 0.784 0.991 0.866- 266 1.09 15 1.38 471 1.39
18 0.899 0.908 0.890- 21 1.40 19 1.40 471 1.44
19 0.978 0.899 0.912- 268 1.09 20 1.40 18 1.40
20 0.018 0.833 0.889- 267 1.09 19 1.40 23 1.40
21 0.860 0.841 0.867- 269 1.09 22 1.39 18 1.40
22 0.900 0.774 0.844- 270 1.09 21 1.39 23 1.41
23 0.982 0.773 0.847- 437 1.39 20 1.40 22 1.41
24 0.067 0.689 0.754- 437 1.39 27 1.41 25 1.41
25 0.149 0.687 0.754- 272 1.09 26 1.39 24 1.41
26 0.190 0.644 0.698- 271 1.08 25 1.39 29 1.43
27 0.029 0.648 0.693- 273 1.07 28 1.38 24 1.41
28 0.070 0.603 0.640- 274 1.09 27 1.38 29 1.42
29 0.153 0.600 0.638- 28 1.42 30 1.42 26 1.43
30 0.191 0.567 0.572- 29 1.42 42 1.48 41 1.50
31 0.373 0.756 0.536- 32 1.32 241 1.49 33 1.49
32 0.414 0.742 0.599- 275 1.08 31 1.32 221 1.50
33 0.337 0.834 0.521- 31 1.49 34 1.52 219 1.59 243 1.62
34 0.399 0.894 0.504- 277 1.11 35 1.48 33 1.52 242 1.55
35 0.452 0.918 0.567- 438 1.43 34 1.48 218 1.54 217 1.61
36 0.494 0.036 0.507- 39 1.39 37 1.41 438 1.43
37 0.444 0.042 0.443- 279 1.08 38 1.40 36 1.41
38 0.405 0.112 0.427- 278 1.09 43 1.39 37 1.40
39 0.520 0.105 0.540- 280 1.08 36 1.39 40 1.40
40 0.483 0.175 0.524- 281 1.09 39 1.40 43 1.40
41 0.150 0.536 0.502- 283 1.10 282 1.11 284 1.11 30 1.50
42 0.276 0.569 0.560- 285 1.09 286 1.10 287 1.11 30 1.48
43 0.420 0.178 0.472- 433 1.09 38 1.39 40 1.40
44 0.864 0.516 0.560- 47 1.38 45 1.39 51 1.49
45 0.827 0.585 0.583- 46 1.39 44 1.39 50 1.47
46 0.781 0.628 0.534- 288 1.09 45 1.39 49 1.40
47 0.850 0.486 0.487- 289 1.09 44 1.38 48 1.41
48 0.800 0.527 0.437- 290 1.09 49 1.40 47 1.41
49 0.768 0.599 0.459- 48 1.40 46 1.40 52 1.53
50 0.849 0.602 0.664- 439 1.23 474 1.43 45 1.47
51 0.915 0.490 0.626- 440 1.22 474 1.43 44 1.49
52 0.718 0.646 0.402- 461 1.40 462 1.40 53 1.52 49 1.53
53 0.746 0.728 0.383- 54 1.39 56 1.43 52 1.52
54 0.702 0.793 0.400- 291 1.08 53 1.39 55 1.42
55 0.732 0.869 0.383- 59 1.40 54 1.42 58 1.44
56 0.820 0.735 0.348- 292 1.09 57 1.37 53 1.43
57 0.853 0.807 0.336- 293 1.09 56 1.37 58 1.40
58 0.811 0.874 0.356- 60 1.39 57 1.40 55 1.44
59 0.706 0.946 0.390- 294 1.08 473 1.39 55 1.40
60 0.832 0.952 0.355- 295 1.08 473 1.37 58 1.39
61 0.768 0.078 0.373- 64 1.40 62 1.40 473 1.43
62 0.836 0.118 0.350- 297 1.09 63 1.38 61 1.40
63 0.838 0.198 0.350- 296 1.08 62 1.38 66 1.39
64 0.703 0.122 0.396- 298 1.09 65 1.40 61 1.40
65 0.705 0.203 0.396- 299 1.09 64 1.40 66 1.40
66 0.773 0.242 0.372- 441 1.39 63 1.39 65 1.40
67 0.717 0.365 0.342- 68 1.39 70 1.39 441 1.40
68 0.718 0.401 0.269- 301 1.09 67 1.39 69 1.40
69 0.649 0.434 0.241- 300 1.09 72 1.40 68 1.40
70 0.654 0.375 0.392- 302 1.09 71 1.39 67 1.39
71 0.588 0.412 0.364- 303 1.09 70 1.39 72 1.40
72 0.581 0.434 0.286- 69 1.40 71 1.40 73 1.53
73 0.501 0.459 0.254- 74 1.52 72 1.53 85 1.55 84 1.55
74 0.440 0.397 0.266- 75 1.40 76 1.46 73 1.52
75 0.372 0.389 0.221- 304 1.08 74 1.40 78 1.41
76 0.436 0.339 0.329- 305 1.08 77 1.37 74 1.46
77 0.368 0.297 0.322- 306 1.08 76 1.37 78 1.43
78 0.329 0.328 0.255- 442 1.34 75 1.41 77 1.43
79 0.208 0.317 0.180- 442 1.38 80 1.39 82 1.40
80 0.187 0.267 0.120- 308 1.09 79 1.39 81 1.39
81 0.114 0.272 0.085- 307 1.08 80 1.39 86 1.41
82 0.158 0.377 0.203- 309 1.10 83 1.39 79 1.40
83 0.086 0.383 0.166- 310 1.08 82 1.39 86 1.41
84 0.505 0.479 0.166- 312 1.10 311 1.10 313 1.10 73 1.55
85 0.478 0.532 0.301- 316 1.10 314 1.10 315 1.10 73 1.55
86 0.061 0.330 0.109- 81 1.41 83 1.41 472 1.45
87 0.652 0.115 0.973- 90 1.39 94 1.39 88 1.42
88 0.611 0.174 0.933- 89 1.38 87 1.42 93 1.44
89 0.644 0.243 0.910- 317 1.12 88 1.38 92 1.41
90 0.730 0.127 0.990- 87 1.39 91 1.39 112 1.45
91 0.766 0.192 0.959- 319 1.09 92 1.38 90 1.39
92 0.725 0.250 0.921- 91 1.38 89 1.41 6 1.48
93 0.529 0.155 0.935- 443 1.23 88 1.44 476 1.49
94 0.597 0.065 0.007- 476 1.35 444 1.36 87 1.39
95 0.835 0.363 0.793- 463 1.39 96 1.52 9 1.53 3 1.71
96 0.800 0.444 0.798- 99 1.42 97 1.46 95 1.52
97 0.787 0.464 0.880- 320 1.11 96 1.46 98 1.47 5 1.57
98 0.754 0.541 0.895- 102 1.35 101 1.43 97 1.47
99 0.753 0.483 0.743- 321 1.10 100 1.40 96 1.42
100 0.714 0.552 0.761- 322 1.09 99 1.40 101 1.42
101 0.720 0.588 0.835- 103 1.41 100 1.42 98 1.43
102 0.762 0.585 0.960- 323 1.08 98 1.35 475 1.39
103 0.708 0.662 0.868- 324 1.09 475 1.37 101 1.41
104 0.749 0.722 0.996- 107 1.39 105 1.41 475 1.42
105 0.798 0.709 0.061- 326 1.08 106 1.38 104 1.41
106 0.829 0.770 0.102- 325 1.09 105 1.38 109 1.39
107 0.722 0.797 0.984- 327 1.09 108 1.39 104 1.39
108 0.753 0.859 0.026- 328 1.09 107 1.39 109 1.39
109 0.813 0.846 0.078- 445 1.38 106 1.39 108 1.39
110 0.828 0.976 0.114- 113 1.37 111 1.39 445 1.39
111 0.812 0.021 0.049- 330 1.08 110 1.39 112 1.40
112 0.763 0.086 0.056- 111 1.40 115 1.42 90 1.45
113 0.805 0.001 0.186- 331 1.08 110 1.37 114 1.39
114 0.759 0.068 0.193- 332 1.07 115 1.38 113 1.39
115 0.736 0.112 0.130- 114 1.38 112 1.42 116 1.55
116 0.688 0.186 0.145- 127 1.52 128 1.53 117 1.54 115 1.55
117 0.735 0.259 0.121- 119 1.34 118 1.51 116 1.54
118 0.822 0.265 0.130- 333 1.09 318 1.12 117 1.51 121 1.57
119 0.703 0.328 0.105- 334 1.09 117 1.34 120 1.47
120 0.759 0.391 0.093- 335 1.09 119 1.47 4 1.57 121 1.61
121 0.842 0.348 0.096- 1 1.46 8 1.52 118 1.57 120 1.61
122 0.954 0.514 0.933- 446 1.27 123 1.44 125 1.46
123 0.927 0.586 0.900- 337 1.09 124 1.37 122 1.44
124 0.908 0.589 0.823- 336 1.07 123 1.37 129 1.42
125 0.983 0.459 0.875- 338 1.08 126 1.38 122 1.46
126 0.971 0.467 0.796- 339 1.09 125 1.38 129 1.42
127 0.675 0.198 0.232- 341 1.08 342 1.09 340 1.09 116 1.52
128 0.606 0.191 0.111- 343 1.09 345 1.09 344 1.10 116 1.53
129 0.923 0.529 0.769- 124 1.42 126 1.42 474 1.43
130 0.202 0.928 0.956- 131 1.38 133 1.42 137 1.50
131 0.278 0.942 0.975- 132 1.37 130 1.38 136 1.43
132 0.332 0.979 0.930- 346 1.07 131 1.37 135 1.38
133 0.179 0.953 0.881- 347 1.09 134 1.41 130 1.42
134 0.234 0.986 0.830- 348 1.10 133 1.41 135 1.42
135 0.313 0.997 0.854- 132 1.38 134 1.42 138 1.46
136 0.302 0.902 0.045- 447 1.23 478 1.39 131 1.43
137 0.169 0.889 0.027- 448 1.24 478 1.45 130 1.50
138 0.385 0.022 0.817- 466 1.37 139 1.40 135 1.46
139 0.455 0.979 0.818- 138 1.40 140 1.44 142 1.53
140 0.523 0.013 0.784- 349 1.08 141 1.42 139 1.44
141 0.583 0.965 0.754- 145 1.41 140 1.42 144 1.45
142 0.463 0.894 0.842- 229 1.50 143 1.52 139 1.53 228 1.54
143 0.535 0.845 0.827- 350 1.10 351 1.10 144 1.47 142 1.52
144 0.588 0.882 0.771- 146 1.35 141 1.45 143 1.47
145 0.643 0.981 0.701- 352 1.09 477 1.38 141 1.41
146 0.650 0.853 0.731- 353 1.08 144 1.35 477 1.41
147 0.769 0.914 0.687- 148 1.39 150 1.39 477 1.42
148 0.810 0.844 0.686- 355 1.10 147 1.39 149 1.40
149 0.890 0.845 0.700- 354 1.09 152 1.39 148 1.40
150 0.809 0.984 0.694- 356 1.09 151 1.38 147 1.39
151 0.887 0.983 0.712- 357 1.08 150 1.38 152 1.40
152 0.930 0.914 0.717- 149 1.39 151 1.40 214 1.50
153 0.054 0.015 0.528- 449 1.43 156 1.51 154 1.53 200 1.58
154 0.049 0.982 0.446- 359 1.08 155 1.47 153 1.53 207 1.66
155 0.036 0.045 0.389- 358 1.08 158 1.37 154 1.47
156 0.097 0.092 0.531- 360 1.08 157 1.35 153 1.51
157 0.106 0.138 0.467- 361 1.09 156 1.35 158 1.45
158 0.070 0.117 0.394- 155 1.37 157 1.45 159 1.55
159 0.084 0.164 0.318- 160 1.52 170 1.53 171 1.54 158 1.55
160 0.127 0.105 0.266- 161 1.39 162 1.45 159 1.52
161 0.205 0.103 0.245- 362 1.09 160 1.39 164 1.40
162 0.088 0.038 0.233- 363 1.08 163 1.37 160 1.45
163 0.143 0.992 0.197- 364 1.08 162 1.37 164 1.42
164 0.214 0.034 0.204- 450 1.36 161 1.40 163 1.42
165 0.339 0.046 0.141- 450 1.37 168 1.40 166 1.41
166 0.326 0.091 0.073- 366 1.09 167 1.39 165 1.41
167 0.388 0.106 0.024- 365 1.09 166 1.39 172 1.40
168 0.415 0.031 0.166- 367 1.10 169 1.37 165 1.40
169 0.476 0.046 0.117- 368 1.08 168 1.37 172 1.40
170 0.133 0.236 0.337- 369 1.09 370 1.10 371 1.10 159 1.53
171 0.015 0.190 0.267- 372 1.09 374 1.09 373 1.10 159 1.54
172 0.462 0.079 0.043- 169 1.40 167 1.40 476 1.41
173 0.162 0.489 0.920- 176 1.38 174 1.39 180 1.45
174 0.201 0.556 0.896- 175 1.38 173 1.39 179 1.49
175 0.252 0.551 0.834- 375 1.09 174 1.38 178 1.40
176 0.161 0.419 0.881- 376 1.09 173 1.38 177 1.38
177 0.201 0.418 0.811- 377 1.09 176 1.38 178 1.40
178 0.249 0.481 0.792- 175 1.40 177 1.40 181 1.47
179 0.173 0.623 0.944- 451 1.22 480 1.42 174 1.49
180 0.123 0.507 0.993- 452 1.20 480 1.42 173 1.45
181 0.300 0.472 0.724- 468 1.38 467 1.43 182 1.46 178 1.47
182 0.364 0.417 0.726- 183 1.38 185 1.42 181 1.46
183 0.424 0.436 0.675- 378 1.08 182 1.38 184 1.38
184 0.483 0.382 0.667- 183 1.38 188 1.39 187 1.45
185 0.361 0.347 0.770- 379 1.08 186 1.37 182 1.42
186 0.419 0.293 0.763- 380 1.08 185 1.37 187 1.40
187 0.480 0.311 0.712- 189 1.37 186 1.40 184 1.45
188 0.551 0.381 0.623- 381 1.09 479 1.37 184 1.39
189 0.546 0.270 0.696- 382 1.07 187 1.37 479 1.37
190 0.656 0.285 0.610- 193 1.38 479 1.38 191 1.39
191 0.712 0.333 0.575- 384 1.09 192 1.38 190 1.39
192 0.777 0.296 0.544- 383 1.08 191 1.38 195 1.39
193 0.666 0.206 0.618- 385 1.08 194 1.36 190 1.38
194 0.731 0.171 0.590- 386 1.08 193 1.36 195 1.38
195 0.785 0.216 0.550- 453 1.36 194 1.38 192 1.39
196 0.863 0.108 0.524- 199 1.33 453 1.37 197 1.41
197 0.810 0.045 0.523- 388 1.09 198 1.38 196 1.41
198 0.835 0.969 0.535- 387 1.10 197 1.38 201 1.40
199 0.937 0.096 0.541- 389 1.08 196 1.33 200 1.44
200 0.968 0.020 0.560- 390 1.10 199 1.44 201 1.51 153 1.58
201 0.914 0.952 0.547- 198 1.40 202 1.41 200 1.51
202 0.937 0.874 0.540- 203 1.40 201 1.41 213 1.51
203 0.014 0.854 0.521- 202 1.40 204 1.46 205 1.53
204 0.024 0.810 0.449- 391 1.09 203 1.46 246 1.55 247 1.55
205 0.088 0.887 0.557- 392 1.09 449 1.40 206 1.52 203 1.53
206 0.151 0.881 0.495- 393 1.08 205 1.52 245 1.54 207 1.54
207 0.119 0.920 0.421- 247 1.52 256 1.53 206 1.54 154 1.66
208 0.273 0.745 0.284- 209 1.38 211 1.39 454 1.40
209 0.325 0.802 0.260- 395 1.09 208 1.38 210 1.39
210 0.310 0.846 0.194- 394 1.07 209 1.39 215 1.40
211 0.207 0.729 0.240- 396 1.09 208 1.39 212 1.39
212 0.191 0.773 0.174- 397 1.10 211 1.39 215 1.40
213 0.878 0.810 0.524- 400 1.09 399 1.09 398 1.10 202 1.51
214 0.016 0.921 0.728- 402 1.08 403 1.09 401 1.10 152 1.50
215 0.242 0.832 0.150- 212 1.40 210 1.40 478 1.42
216 0.317 0.943 0.616- 223 1.43 217 1.46 219 1.48
217 0.399 0.950 0.638- 216 1.46 222 1.49 218 1.52 35 1.61
218 0.450 0.878 0.648- 404 1.09 217 1.52 35 1.54 221 1.61
219 0.292 0.864 0.596- 405 1.09 216 1.48 220 1.53 33 1.59
220 0.315 0.811 0.664- 406 1.09 465 1.41 219 1.53 221 1.56
221 0.405 0.797 0.666- 32 1.50 220 1.56 224 1.60 218 1.61
222 0.410 0.034 0.654- 455 1.29 482 1.34 217 1.49
223 0.287 0.019 0.601- 456 1.23 216 1.43 482 1.44
224 0.424 0.737 0.734- 469 1.39 470 1.42 225 1.50 221 1.60
225 0.419 0.753 0.820- 226 1.38 228 1.50 224 1.50
226 0.419 0.695 0.874- 407 1.09 225 1.38 227 1.46
227 0.441 0.717 0.954- 231 1.41 230 1.45 226 1.46
228 0.396 0.834 0.842- 408 1.09 229 1.47 225 1.50 142 1.54
229 0.432 0.859 0.916- 409 1.07 230 1.44 228 1.47 142 1.50
230 0.469 0.796 0.958- 232 1.33 229 1.44 227 1.45
231 0.464 0.682 0.025- 410 1.09 481 1.40 227 1.41
232 0.518 0.803 0.018- 411 1.07 230 1.33 481 1.39
233 0.525 0.748 0.144- 234 1.39 236 1.41 481 1.42
234 0.502 0.695 0.201- 413 1.09 233 1.39 235 1.39
235 0.509 0.714 0.279- 412 1.09 234 1.39 238 1.39
236 0.556 0.820 0.168- 414 1.07 237 1.38 233 1.41
237 0.564 0.839 0.246- 415 1.09 236 1.38 238 1.38
238 0.539 0.786 0.302- 237 1.38 457 1.39 235 1.39
239 0.472 0.792 0.417- 240 1.34 457 1.38 242 1.50
240 0.457 0.718 0.435- 417 1.09 239 1.34 241 1.51
241 0.376 0.704 0.466- 416 1.09 31 1.49 244 1.49 240 1.51
242 0.414 0.857 0.423- 418 1.10 239 1.50 34 1.55 243 1.59
243 0.326 0.828 0.428- 419 1.09 244 1.48 242 1.59 33 1.62
244 0.320 0.743 0.412- 454 1.35 243 1.48 241 1.49
245 0.164 0.794 0.481- 276 1.10 257 1.51 246 1.52 206 1.54
246 0.102 0.775 0.420- 248 1.45 247 1.52 245 1.52 204 1.55
247 0.074 0.852 0.387- 420 1.08 207 1.52 246 1.52 204 1.55
248 0.098 0.698 0.387- 421 1.10 249 1.38 246 1.45
249 0.049 0.674 0.327- 422 1.10 248 1.38 250 1.41
250 0.993 0.729 0.305- 458 1.34 249 1.41
251 0.994 0.698 0.169- 252 1.38 254 1.39 458 1.39
252 0.004 0.619 0.174- 424 1.09 253 1.37 251 1.38
253 0.047 0.584 0.116- 423 1.08 252 1.37 258 1.40
254 0.012 0.742 0.104- 425 1.09 251 1.39 255 1.39
255 0.053 0.706 0.044- 426 1.09 254 1.39 258 1.40
256 0.186 0.956 0.374- 429 1.08 428 1.08 427 1.09 207 1.53
257 0.149 0.740 0.549- 430 1.10 431 1.10 432 1.10 245 1.51
258 0.075 0.628 0.053- 255 1.40 253 1.40 480 1.40
259 0.886 0.267 0.862- 3 1.09
260 0.802 0.464 0.006- 4 1.09
261 0.675 0.405 0.911- 5 1.14
262 0.906 0.207 0.794- 11 1.09
263 0.658 0.211 0.772- 13 1.09
264 0.649 0.073 0.808- 14 1.08
265 0.963 0.055 0.860- 16 1.08
266 0.741 0.947 0.880- 17 1.09
267 0.080 0.827 0.900- 20 1.09
268 0.008 0.946 0.942- 19 1.09
269 0.798 0.843 0.854- 21 1.09
270 0.865 0.729 0.816- 22 1.09
271 0.253 0.646 0.702- 26 1.08
272 0.181 0.717 0.800- 25 1.09
273 0.967 0.650 0.690- 27 1.07
274 0.038 0.566 0.600- 28 1.09
275 0.447 0.688 0.605- 32 1.08
276 0.221 0.781 0.456- 245 1.10
277 0.365 0.947 0.490- 34 1.11
278 0.361 0.114 0.381- 38 1.09
279 0.434 0.993 0.404- 37 1.08
280 0.567 0.103 0.582- 39 1.08
281 0.499 0.229 0.555- 40 1.09
282 0.185 0.550 0.450- 41 1.11
283 0.092 0.562 0.492- 41 1.10
284 0.143 0.472 0.501- 41 1.11
285 0.309 0.602 0.603- 42 1.09
286 0.286 0.593 0.502- 42 1.10
287 0.301 0.509 0.556- 42 1.11
288 0.755 0.683 0.553- 46 1.09
289 0.877 0.432 0.468- 47 1.09
290 0.786 0.503 0.381- 48 1.09
291 0.645 0.787 0.427- 54 1.08
292 0.855 0.683 0.335- 56 1.09
293 0.913 0.812 0.317- 57 1.09
294 0.649 0.969 0.405- 59 1.08
295 0.889 0.977 0.345- 60 1.08
296 0.890 0.229 0.333- 63 1.08
297 0.888 0.086 0.332- 62 1.09
298 0.650 0.093 0.416- 64 1.09
299 0.652 0.234 0.411- 65 1.09
300 0.649 0.458 0.183- 69 1.09
301 0.771 0.399 0.234- 68 1.09
302 0.657 0.354 0.451- 70 1.09
303 0.539 0.420 0.404- 71 1.09
304 0.356 0.419 0.168- 75 1.08
305 0.479 0.329 0.374- 76 1.08
306 0.347 0.250 0.358- 77 1.08
307 0.099 0.232 0.039- 81 1.08
308 0.227 0.219 0.105- 80 1.09
309 0.172 0.416 0.252- 82 1.10
310 0.049 0.429 0.185- 83 1.08
311 0.447 0.499 0.146- 84 1.10
312 0.519 0.428 0.130- 84 1.10
313 0.547 0.526 0.154- 84 1.10
314 0.471 0.518 0.363- 85 1.10
315 0.422 0.556 0.280- 85 1.10
316 0.524 0.575 0.295- 85 1.10
317 0.610 0.296 0.892- 89 1.12
318 0.856 0.220 0.097- 118 1.12
319 0.826 0.205 0.974- 91 1.09
320 0.846 0.462 0.906- 97 1.11
321 0.747 0.461 0.683- 99 1.10
322 0.680 0.580 0.715- 100 1.09
323 0.790 0.573 0.014- 102 1.08
324 0.688 0.717 0.844- 103 1.09
325 0.866 0.762 0.153- 106 1.09
326 0.816 0.651 0.078- 105 1.08
327 0.680 0.809 0.939- 107 1.09
328 0.733 0.918 0.013- 108 1.09
329 0.653 0.997 0.081- 444 0.97
330 0.834 0.003 0.993- 111 1.08
331 0.821 0.967 0.237- 113 1.08
332 0.740 0.085 0.249- 114 1.07
333 0.840 0.261 0.190- 118 1.09
334 0.641 0.338 0.096- 119 1.09
335 0.750 0.446 0.122- 120 1.09
336 0.880 0.640 0.800- 124 1.07
337 0.916 0.635 0.939- 123 1.09
338 0.014 0.408 0.895- 125 1.08
339 0.993 0.423 0.755- 126 1.09
340 0.640 0.250 0.242- 127 1.09
341 0.730 0.203 0.262- 127 1.08
342 0.642 0.150 0.258- 127 1.09
343 0.604 0.204 0.049- 128 1.09
344 0.572 0.239 0.139- 128 1.10
345 0.574 0.138 0.125- 128 1.09
346 0.388 0.994 0.953- 132 1.07
347 0.120 0.945 0.858- 133 1.09
348 0.217 0.001 0.770- 134 1.10
349 0.528 0.076 0.781- 140 1.08
350 0.507 0.788 0.817- 143 1.10
351 0.568 0.835 0.881- 143 1.10
352 0.655 0.036 0.670- 145 1.09
353 0.672 0.794 0.729- 146 1.08
354 0.920 0.789 0.700- 149 1.09
355 0.781 0.789 0.674- 148 1.10
356 0.779 0.039 0.687- 150 1.09
357 0.917 0.038 0.719- 151 1.08
358 0.003 0.028 0.338- 155 1.08
359 0.999 0.945 0.442- 154 1.08
360 0.120 0.111 0.586- 156 1.08
361 0.137 0.193 0.472- 157 1.09
362 0.249 0.148 0.256- 161 1.09
363 0.027 0.023 0.234- 162 1.08
364 0.131 0.940 0.164- 163 1.08
365 0.383 0.136 0.968- 167 1.09
366 0.268 0.111 0.057- 166 1.09
367 0.429 0.007 0.223- 168 1.10
368 0.533 0.029 0.136- 169 1.08
369 0.142 0.271 0.286- 170 1.09
370 0.190 0.220 0.362- 170 1.10
371 0.102 0.272 0.381- 170 1.10
372 0.975 0.141 0.254- 171 1.09
373 0.038 0.208 0.211- 171 1.10
374 0.984 0.239 0.293- 171 1.09
375 0.290 0.599 0.818- 175 1.09
376 0.127 0.370 0.902- 176 1.09
377 0.196 0.370 0.770- 177 1.09
378 0.426 0.490 0.644- 183 1.08
379 0.314 0.337 0.811- 185 1.08
380 0.421 0.240 0.797- 186 1.08
381 0.575 0.420 0.580- 188 1.09
382 0.567 0.217 0.720- 189 1.07
383 0.822 0.328 0.513- 192 1.08
384 0.704 0.396 0.572- 191 1.09
385 0.623 0.171 0.647- 193 1.08
386 0.740 0.110 0.601- 194 1.08
387 0.791 0.923 0.526- 198 1.10
388 0.748 0.055 0.511- 197 1.09
389 0.971 0.149 0.549- 199 1.08
390 0.980 0.022 0.623- 200 1.10
391 0.974 0.782 0.421- 204 1.09
392 0.101 0.852 0.609- 205 1.09
393 0.200 0.915 0.516- 206 1.08
394 0.353 0.888 0.179- 210 1.07
395 0.380 0.811 0.290- 209 1.09
396 0.166 0.685 0.259- 211 1.09
397 0.138 0.762 0.141- 212 1.10
398 0.903 0.753 0.539- 213 1.10
399 0.860 0.810 0.463- 213 1.09
400 0.825 0.816 0.559- 213 1.09
401 0.034 0.976 0.700- 214 1.10
402 0.048 0.872 0.705- 214 1.08
403 0.034 0.928 0.788- 214 1.09
404 0.501 0.888 0.683- 218 1.09
405 0.229 0.861 0.593- 219 1.09
406 0.287 0.754 0.658- 220 1.09
407 0.411 0.634 0.857- 226 1.09
408 0.335 0.849 0.831- 228 1.09
409 0.404 0.896 0.957- 229 1.07
410 0.451 0.625 0.050- 231 1.09
411 0.550 0.853 0.036- 232 1.07
412 0.485 0.675 0.322- 235 1.09
413 0.474 0.640 0.185- 234 1.09
414 0.569 0.866 0.128- 236 1.07
415 0.582 0.897 0.264- 237 1.09
416 0.366 0.642 0.479- 241 1.09
417 0.500 0.671 0.431- 240 1.09
418 0.425 0.898 0.376- 242 1.10
419 0.287 0.867 0.398- 243 1.09
420 0.045 0.854 0.331- 247 1.08
421 0.139 0.654 0.408- 248 1.10
422 0.060 0.615 0.305- 249 1.10
423 0.058 0.522 0.116- 253 1.08
424 0.980 0.585 0.221- 252 1.09
425 0.999 0.804 0.101- 254 1.09
426 0.071 0.739 0.993- 255 1.09
427 0.170 0.015 0.355- 256 1.09
428 0.196 0.927 0.319- 256 1.08
429 0.236 0.967 0.412- 256 1.08
430 0.175 0.682 0.537- 257 1.10
431 0.087 0.729 0.558- 257 1.10
432 0.175 0.758 0.604- 257 1.10
433 0.385 0.231 0.468- 43 1.09
434 0.339 0.129 0.632- 482 1.02
435 0.019 0.275 0.958- 7 1.22
436 0.936 0.401 0.187- 8 1.22
437 0.029 0.713 0.821- 24 1.39 23 1.39
438 0.517 0.964 0.542- 35 1.43 36 1.43
439 0.833 0.662 0.698- 50 1.23
440 0.964 0.439 0.624- 51 1.22
441 0.782 0.321 0.364- 66 1.39 67 1.40
442 0.267 0.289 0.228- 78 1.34 79 1.38
443 0.475 0.187 0.900- 93 1.23
444 0.606 1.000 0.050- 329 0.97 94 1.36
445 0.861 0.903 0.109- 109 1.38 110 1.39
446 0.950 0.501 0.006- 122 1.27
447 0.370 0.891 0.064- 136 1.23
448 0.100 0.876 0.044- 137 1.24
449 0.088 0.964 0.584- 205 1.40 153 1.43
450 0.283 0.004 0.178- 164 1.36 165 1.37
451 0.188 0.692 0.939- 179 1.22
452 0.103 0.458 0.039- 180 1.20
453 0.846 0.185 0.511- 195 1.36 196 1.37
454 0.291 0.703 0.352- 244 1.35 208 1.40
455 0.473 0.070 0.674- 222 1.29
456 0.232 0.046 0.563- 223 1.23
457 0.539 0.813 0.378- 239 1.38 238 1.39
458 0.964 0.738 0.233- 250 1.34 251 1.39
459 0.582 0.389 0.904-
460 0.700 0.332 0.758- 9 1.38
461 0.710 0.604 0.333- 52 1.40
462 0.642 0.649 0.434- 52 1.40
463 0.884 0.350 0.730- 95 1.39
464 0.868 0.152 0.699- 11 1.49
465 0.283 0.845 0.731- 220 1.41
466 0.382 0.097 0.792- 138 1.37
467 0.250 0.449 0.661- 181 1.43
468 0.330 0.544 0.705- 181 1.38
469 0.372 0.676 0.721- 224 1.39
470 0.498 0.704 0.715- 224 1.42
471 0.863 0.983 0.880- 17 1.39 16 1.40 18 1.44
472 0.983 0.336 0.077- 8 1.44 86 1.45 7 1.49
473 0.767 0.995 0.372- 60 1.37 59 1.39 61 1.43
474 0.898 0.540 0.690- 50 1.43 129 1.43 51 1.43
475 0.734 0.659 0.944- 103 1.37 102 1.39 104 1.42
476 0.524 0.090 0.991- 94 1.35 172 1.41 93 1.49
477 0.686 0.914 0.690- 145 1.38 146 1.41 147 1.42
478 0.234 0.872 0.078- 136 1.39 215 1.42 137 1.45
479 0.588 0.313 0.643- 188 1.37 189 1.37 190 1.38
480 0.121 0.589 0.999- 258 1.40 179 1.42 180 1.42
481 0.511 0.736 0.064- 232 1.39 231 1.40 233 1.42
482 0.343 0.070 0.636- 434 1.02 222 1.34 223 1.44
LATTYP: Found a simple cubic cell.
ALAT = 17.1728347300
Lattice vectors:
A1 = ( 17.1728347300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.1728347300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.1728347300)
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 : 5064.3763
direct lattice vectors reciprocal lattice vectors
17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000
0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000
0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504
length of vectors
17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504
position of ions in fractional coordinates (direct lattice)
0.843127130 0.357637230 0.011723510
0.895693820 0.337615400 0.959200210
0.858826190 0.321796240 0.880461850
0.774754770 0.405816130 0.004098010
0.740808690 0.396436350 0.920994390
0.767054910 0.316384840 0.885379510
0.969460680 0.310861670 0.994396200
0.923201290 0.368932650 0.124954910
0.766144750 0.306448180 0.796232660
0.779108070 0.220234630 0.780192600
0.853203550 0.174913700 0.781437150
0.845705010 0.102165380 0.827783170
0.710954560 0.177627280 0.777884530
0.705043920 0.100090170 0.801536510
0.771777070 0.064257650 0.833322980
0.900375630 0.051606780 0.858851000
0.783559250 0.991403850 0.865544210
0.899415930 0.908232360 0.890151470
0.977651460 0.899470180 0.911799500
0.018053760 0.832503860 0.889139460
0.860271760 0.840763100 0.866583820
0.899785000 0.773669130 0.844463540
0.981638300 0.773078220 0.847024340
0.066685280 0.688517250 0.753688690
0.148872490 0.686591790 0.753943200
0.189648870 0.644351930 0.698081540
0.029217980 0.648349260 0.693000140
0.069808110 0.602729030 0.640389780
0.152560580 0.599901430 0.637922090
0.190935160 0.566743260 0.572405820
0.372543510 0.755598790 0.535899020
0.414291560 0.741556420 0.598759920
0.336737200 0.833518500 0.520959730
0.398726070 0.894230930 0.503585710
0.452266820 0.917624080 0.567175400
0.493914390 0.035772570 0.506950720
0.443660140 0.042295320 0.442641080
0.404952890 0.112305120 0.426902100
0.520258640 0.104979680 0.539905700
0.483029760 0.175490340 0.523614020
0.149641750 0.535809880 0.501632110
0.276339210 0.568718930 0.559765360
0.420254620 0.178024150 0.471834230
0.863962340 0.516384280 0.560288840
0.827261010 0.584731940 0.583281050
0.780600500 0.628270240 0.533948670
0.850389040 0.485799260 0.486973370
0.800021020 0.527125390 0.437177810
0.767830610 0.599063080 0.458659100
0.849289790 0.601630320 0.663997490
0.914731450 0.489561430 0.625601900
0.717603920 0.646180160 0.402173150
0.745762340 0.727815830 0.383241960
0.701977240 0.793496460 0.400456990
0.731657260 0.868848820 0.382615900
0.820465960 0.734628430 0.347745310
0.852541440 0.806713000 0.335722260
0.810891430 0.873764120 0.355715260
0.705571930 0.945976970 0.389941030
0.832225550 0.951602860 0.354561240
0.768007780 0.078041030 0.372637120
0.835630170 0.117693770 0.349957170
0.837771030 0.198055840 0.350398570
0.703376850 0.121706440 0.396152640
0.705234990 0.202936310 0.396128100
0.772718740 0.241539020 0.371635420
0.717441240 0.365236530 0.342097220
0.717996670 0.400577770 0.269377320
0.649070970 0.433574790 0.241341680
0.654370480 0.375409490 0.391920040
0.587916800 0.411941110 0.364171150
0.580960440 0.434349340 0.285871800
0.501450220 0.458778350 0.253863230
0.439788620 0.396528020 0.266272680
0.372336630 0.389011900 0.220791940
0.436032440 0.339124540 0.328982510
0.368000390 0.297478890 0.322335740
0.329369630 0.327765770 0.255157690
0.208249930 0.316671920 0.180316440
0.187365540 0.266686560 0.119833690
0.114413830 0.272482000 0.084640060
0.158232040 0.377016850 0.202609360
0.086287320 0.382977610 0.166237410
0.504556490 0.479361250 0.166177640
0.477732900 0.531902870 0.300872530
0.061313780 0.329959240 0.108593900
0.652306900 0.114542610 0.973351490
0.611160770 0.173655740 0.933013370
0.644380800 0.243374850 0.909831560
0.730307310 0.126626730 0.990352380
0.766114240 0.192299680 0.959350060
0.725378220 0.250020440 0.920627550
0.529191980 0.155223180 0.934828140
0.597267960 0.065344890 0.006657390
0.835070190 0.363269360 0.793061170
0.800091380 0.444129340 0.798015280
0.787314630 0.463723780 0.879983470
0.754407820 0.541086970 0.894855640
0.753102990 0.482961520 0.742553560
0.714115260 0.552364880 0.760852070
0.719930950 0.587608060 0.835141330
0.761506640 0.585096540 0.959901950
0.707583490 0.661769870 0.868379670
0.749281100 0.721626500 0.995859050
0.798006130 0.708712990 0.060518830
0.828721880 0.770126850 0.102289380
0.722168610 0.797058720 0.984045500
0.752973690 0.859250120 0.025546190
0.813309690 0.845955470 0.078146880
0.828149510 0.976428530 0.114207330
0.811911160 0.020887310 0.048719090
0.763462690 0.085670580 0.056271900
0.805116610 0.001497560 0.186221210
0.759330960 0.067607430 0.192930020
0.736209940 0.111723950 0.129777760
0.687800080 0.186283550 0.144790230
0.734647700 0.258583920 0.120711530
0.821810190 0.265202250 0.129559050
0.702581380 0.328053360 0.105482850
0.759128470 0.391149090 0.092750570
0.842131830 0.347687810 0.096321850
0.953658550 0.513691390 0.933238980
0.927034430 0.585558740 0.899881610
0.908372510 0.589375210 0.822605820
0.982831810 0.459019050 0.874821280
0.970849830 0.466533220 0.795702890
0.674813360 0.197557460 0.231591720
0.605619230 0.191295890 0.111299400
0.923200810 0.528753330 0.768719650
0.201894720 0.927924530 0.955697780
0.278395040 0.941517480 0.975462670
0.331700300 0.979116380 0.929738770
0.178552830 0.953281710 0.880549000
0.234449180 0.985654390 0.829995100
0.312768100 0.997279480 0.853992520
0.301771600 0.901853220 0.044873090
0.169426850 0.888551420 0.026646750
0.384878690 0.021826680 0.816552390
0.454606010 0.979096440 0.817850580
0.522857720 0.013359420 0.783549270
0.582761050 0.964668050 0.754101560
0.462586630 0.893846580 0.841694020
0.535105590 0.845212760 0.826610880
0.588238440 0.881987300 0.770685450
0.643401800 0.981137030 0.701243430
0.650184210 0.853329730 0.731433270
0.768649870 0.913671860 0.687295720
0.810036730 0.844167340 0.685755270
0.890000720 0.844766340 0.700414720
0.808772280 0.983741310 0.694154350
0.887183190 0.983110870 0.711653900
0.929566460 0.913617890 0.716557760
0.054378610 0.015390020 0.528378980
0.049480250 0.982304680 0.445576840
0.036049780 0.045294630 0.389220460
0.097369270 0.091813520 0.530667460
0.105943870 0.137622290 0.467134900
0.069702070 0.117236320 0.393513060
0.084470680 0.163723150 0.317584920
0.126798850 0.105313090 0.266358780
0.204881050 0.103402960 0.245375630
0.088301840 0.037601740 0.233063970
0.143085700 0.992122830 0.196902770
0.214453820 0.033734450 0.203659330
0.338836370 0.046179520 0.140514110
0.325823740 0.090735370 0.073123070
0.388113450 0.106303840 0.023620360
0.414718230 0.030784480 0.165562980
0.475884650 0.046004170 0.116839930
0.132735330 0.235739600 0.337497490
0.014817510 0.189631630 0.267244100
0.462186180 0.078504880 0.043362090
0.162237320 0.489497560 0.919719070
0.200998700 0.556194660 0.896126340
0.252059010 0.551224450 0.834408800
0.160754460 0.419308440 0.880817420
0.201045530 0.418375310 0.811043440
0.249383510 0.481427810 0.792489640
0.172915150 0.622912570 0.944161930
0.123241400 0.506769290 0.992592260
0.299562440 0.472162730 0.723654700
0.364317720 0.416788810 0.725520310
0.423880820 0.435755710 0.675134000
0.483150430 0.381827140 0.666902290
0.360865350 0.347004820 0.769761720
0.419003560 0.293121110 0.763444420
0.479850110 0.310947410 0.712176230
0.551228050 0.381102940 0.623422310
0.546204250 0.270286060 0.695623930
0.656247980 0.285441830 0.610048030
0.711923860 0.332910800 0.574806130
0.776748460 0.296457130 0.543743800
0.666183990 0.205971780 0.618005350
0.731453700 0.171011730 0.590328450
0.784627180 0.216166860 0.549892010
0.862535980 0.107813230 0.523826880
0.809749830 0.044690410 0.523155310
0.834703150 0.969124230 0.535077410
0.937386100 0.095802000 0.540630580
0.968147130 0.020200200 0.559505050
0.913755860 0.951907830 0.547194530
0.936755360 0.873559140 0.539511030
0.013739680 0.853529570 0.520807200
0.023939760 0.809947720 0.448825260
0.087818140 0.886933820 0.556888190
0.150968350 0.881484160 0.495070230
0.118980760 0.920186370 0.420560020
0.273291220 0.744638520 0.284079100
0.325015550 0.801684200 0.260379090
0.309523560 0.845620490 0.194479290
0.207270200 0.728948500 0.240291700
0.190944170 0.773251530 0.174236190
0.878036820 0.810208670 0.524161270
0.015981930 0.920892080 0.728090660
0.242282450 0.831660020 0.150074090
0.317075110 0.943252840 0.616327420
0.399208910 0.950019520 0.637506780
0.449603020 0.878014790 0.647810900
0.291833490 0.863719020 0.595945200
0.315213520 0.810607580 0.663741760
0.405165060 0.797235980 0.665616590
0.410413950 0.034280910 0.654134610
0.286563860 0.018939160 0.600946330
0.424122190 0.736807550 0.733865780
0.418934200 0.753321440 0.819558560
0.419027320 0.694523500 0.874467670
0.440704750 0.716825760 0.953686230
0.395814500 0.834148360 0.842330610
0.432310590 0.858714490 0.915992830
0.469322480 0.796241240 0.957876820
0.463750930 0.682245470 0.024722420
0.517513310 0.802508610 0.018441650
0.525363760 0.747598660 0.144233580
0.501693650 0.694911680 0.200582950
0.508917230 0.714338800 0.278818950
0.556171490 0.819726770 0.168353720
0.563525190 0.838921630 0.245989590
0.538999120 0.786132980 0.301574240
0.471928640 0.791811850 0.416784860
0.456810820 0.717572720 0.435339000
0.375755230 0.703976580 0.466381710
0.414045030 0.856769040 0.423122820
0.326332950 0.827688760 0.427554810
0.320142350 0.742891360 0.412416420
0.163758540 0.794135730 0.480837210
0.101773700 0.774861690 0.420333440
0.074260430 0.851857730 0.386882900
0.097744840 0.697520890 0.386794310
0.049348040 0.673546980 0.327491220
0.993077640 0.729131550 0.304984060
0.993697720 0.698265510 0.168924570
0.003911150 0.618851630 0.173624700
0.046760400 0.584034730 0.115893890
0.012454490 0.742334030 0.103833730
0.053469930 0.706293980 0.043891470
0.186171740 0.956300510 0.374211430
0.149448570 0.739748560 0.548573590
0.074789930 0.628219880 0.053418940
0.885896670 0.267374220 0.862312610
0.801702820 0.463534010 0.006271480
0.675344850 0.404520420 0.911387170
0.906264760 0.207351560 0.794271720
0.657521020 0.211167780 0.771854800
0.648648400 0.073496540 0.807776890
0.963309680 0.054506890 0.860479430
0.741055790 0.946897330 0.880339520
0.080238850 0.827235880 0.900485340
0.008215920 0.946117610 0.941701130
0.798315060 0.843295210 0.854124700
0.864890940 0.728928650 0.816441960
0.252606370 0.646001780 0.701886560
0.181083980 0.716601960 0.799909250
0.966845930 0.649984560 0.689837040
0.038153000 0.565751480 0.599825370
0.446916280 0.687841850 0.604847480
0.221321260 0.780970410 0.456311230
0.364502000 0.947162520 0.489627960
0.361299400 0.114036550 0.380581270
0.434162380 0.993347920 0.404277620
0.566883780 0.103100690 0.582423580
0.499020020 0.228503270 0.554950800
0.185323010 0.550459640 0.449940940
0.092005720 0.561738750 0.492366450
0.142568530 0.471639860 0.501448680
0.309102760 0.601989530 0.602908490
0.285874490 0.593232200 0.501603260
0.300607710 0.509114920 0.556432610
0.754929040 0.682857520 0.553474890
0.877333890 0.431791970 0.467991570
0.785639680 0.502606030 0.380532600
0.645230630 0.787449580 0.427322670
0.854888350 0.682790150 0.334666280
0.912717250 0.811996660 0.316924920
0.648620290 0.968587270 0.405003560
0.889014750 0.977443970 0.345438960
0.890047940 0.228630910 0.332717220
0.887579750 0.086282690 0.332383050
0.650463300 0.092835970 0.416224470
0.652145970 0.233947250 0.411253740
0.648564940 0.457557010 0.182642370
0.770988330 0.399410710 0.234432860
0.657323480 0.353625000 0.451319190
0.539479700 0.420479800 0.404102650
0.356147600 0.418849820 0.167657150
0.479248100 0.328526170 0.373691040
0.346838970 0.250380250 0.358481380
0.098616460 0.231763350 0.039345710
0.226997580 0.219206610 0.104952380
0.172070200 0.415641240 0.251592290
0.048520150 0.429147710 0.185262260
0.447136320 0.499437710 0.145717790
0.518856170 0.428092590 0.130417550
0.547257230 0.525761410 0.153786310
0.470965590 0.517967580 0.362893590
0.422047700 0.555825570 0.279978900
0.524473470 0.575020120 0.295020950
0.610429970 0.296168350 0.892004790
0.855956190 0.219840930 0.097305130
0.826446380 0.204585830 0.974199840
0.846360730 0.462078150 0.906039750
0.747245550 0.460780690 0.683058960
0.679687480 0.580496810 0.715356920
0.789909610 0.572794560 0.014378700
0.687546830 0.716515690 0.843694510
0.866184340 0.761861940 0.152711350
0.815811280 0.650821660 0.078250350
0.679577190 0.809344500 0.939018520
0.733220420 0.917895540 0.012659120
0.652718630 0.996807910 0.081293430
0.834159620 0.002575480 0.992861620
0.821071220 0.967333220 0.236803850
0.739744550 0.084977610 0.249380720
0.839843660 0.261237700 0.190083690
0.640628950 0.338358310 0.096070270
0.750423570 0.446490760 0.122193110
0.879678260 0.639809760 0.800104830
0.916215920 0.634899670 0.938610850
0.014178680 0.408110910 0.894843670
0.993194640 0.422915080 0.755428170
0.640398620 0.250282430 0.241594860
0.729635260 0.203431020 0.261857570
0.641728880 0.149816620 0.257843480
0.604117500 0.203769150 0.049367010
0.572117440 0.238756400 0.138696050
0.573890130 0.137923980 0.125311810
0.387870860 0.993768120 0.952815590
0.119911060 0.945189480 0.857981410
0.217259630 0.000848780 0.770431190
0.528355920 0.076111020 0.781190340
0.507371170 0.788102940 0.817292680
0.567893370 0.835494910 0.881059810
0.654584380 0.035666940 0.670260480
0.671746090 0.794112280 0.729079730
0.920265300 0.789064590 0.699525510
0.780914510 0.788653620 0.673737610
0.778792430 0.039231680 0.687391020
0.917303470 0.038053710 0.719167270
0.003275860 0.028249190 0.338045590
0.998937850 0.944546420 0.442189660
0.120350530 0.110539120 0.586409780
0.137393030 0.192689310 0.472306710
0.248702080 0.147852170 0.256456720
0.026970470 0.022915060 0.234378790
0.130888850 0.939988800 0.163957100
0.383295920 0.135643070 0.967744450
0.268124930 0.110886830 0.056569260
0.429351360 0.006839120 0.222960170
0.533314000 0.028692050 0.135748050
0.141843780 0.270981770 0.285640530
0.189839030 0.220471210 0.361624780
0.102229990 0.272209910 0.380545090
0.975438670 0.141415680 0.254317960
0.038419820 0.207866140 0.210778740
0.983521240 0.238703750 0.293246670
0.290277930 0.599038280 0.818449750
0.127023240 0.370304180 0.902417730
0.196241060 0.369771860 0.770462110
0.425873680 0.490418140 0.643662730
0.313902870 0.336513180 0.810613040
0.421015430 0.240059940 0.797229510
0.574955700 0.420389290 0.579711050
0.566815290 0.216647910 0.720257450
0.821985000 0.328053180 0.513028720
0.704474760 0.395978800 0.571906570
0.622615910 0.171450730 0.647172930
0.739753560 0.109844340 0.600987510
0.791275400 0.922893130 0.525755980
0.748362080 0.055008470 0.510731970
0.970662350 0.148575020 0.549327190
0.979758820 0.021567170 0.622582260
0.973677900 0.782401170 0.421180180
0.101291450 0.852266940 0.608626780
0.199833310 0.915015960 0.516114910
0.352996250 0.887671580 0.178886100
0.379940880 0.811224340 0.290240750
0.165670070 0.684941990 0.258890630
0.137835020 0.762371180 0.140583410
0.902505160 0.752912640 0.538616810
0.859798600 0.809990900 0.463364110
0.825284260 0.816014880 0.558651580
0.033910410 0.975738410 0.700351810
0.048492820 0.872006960 0.705416300
0.034170290 0.927590630 0.788473260
0.501374600 0.888090540 0.682763130
0.228664190 0.861309710 0.592690810
0.286825280 0.753959660 0.658477080
0.410518980 0.633806780 0.857144880
0.335001260 0.848984140 0.831093490
0.403903430 0.895997910 0.957031450
0.450932200 0.625207020 0.049549420
0.550489640 0.852802480 0.035738110
0.484613670 0.674721120 0.321617080
0.473586100 0.640199370 0.185417450
0.569408040 0.865665960 0.127983960
0.582484650 0.896797690 0.264232250
0.365714110 0.642299100 0.478766990
0.499583810 0.670876950 0.431043740
0.425205040 0.898423630 0.375911720
0.286609760 0.867229830 0.398321430
0.045189080 0.853666650 0.330906880
0.139491230 0.653654600 0.408490870
0.059657930 0.614526740 0.305353200
0.058209520 0.522393920 0.116381000
0.979860110 0.584965130 0.221279240
0.999249690 0.804314210 0.101084400
0.070758990 0.739109090 0.992675520
0.170199800 0.014767250 0.355032700
0.195939230 0.927280010 0.319039070
0.235706290 0.967194450 0.411652160
0.174910190 0.682382210 0.536709480
0.087134860 0.729059430 0.558305760
0.174757270 0.757832130 0.604480370
0.385004360 0.230705550 0.467575620
0.338991010 0.128706840 0.631700730
0.019150590 0.274786230 0.958251130
0.936317050 0.401114950 0.186688980
0.029315820 0.712708160 0.821186400
0.517145520 0.963575790 0.541852840
0.832623070 0.662482780 0.698094230
0.964071170 0.438674620 0.623865210
0.782250020 0.321290920 0.364284250
0.266962530 0.289232100 0.228056870
0.475113080 0.186670830 0.900472790
0.605522130 0.999777580 0.050224520
0.861093420 0.902608000 0.109451610
0.949951960 0.500642170 0.005781310
0.369834890 0.890836250 0.064486450
0.100125240 0.875875710 0.043673750
0.088267540 0.963768880 0.584077100
0.283270070 0.003816710 0.178440860
0.188213480 0.692156120 0.938916710
0.102938480 0.458453710 0.038720070
0.846246310 0.185110490 0.511306690
0.290572750 0.702717280 0.351977450
0.473012960 0.070388170 0.673599960
0.231769440 0.045750330 0.562862760
0.538606890 0.813003690 0.377754560
0.964351920 0.738202960 0.233244750
0.581811560 0.388540360 0.903624240
0.700301890 0.332409540 0.757918260
0.710485220 0.603929500 0.333055270
0.642363950 0.648638280 0.433692470
0.884424820 0.350019210 0.730379630
0.868442490 0.151860980 0.699126330
0.283216020 0.844597660 0.731387810
0.381568800 0.097491110 0.791620930
0.249892100 0.449106760 0.660782610
0.329888050 0.544393610 0.705127900
0.372142940 0.675927920 0.721429560
0.497678690 0.703849980 0.715237130
0.862654590 0.982649770 0.880404390
0.983257890 0.335511230 0.076602790
0.767319090 0.994997570 0.372070840
0.898173450 0.539747080 0.690043710
0.733828860 0.659253440 0.943942950
0.524144060 0.089629650 0.991069380
0.686040740 0.913879380 0.689687480
0.234280510 0.871697840 0.078417980
0.587876430 0.313145170 0.642552370
0.120939700 0.589210420 0.998505030
0.511274410 0.735587940 0.063863430
0.343049240 0.069745950 0.636424860
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
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----------------------------------------------------------------------------------------
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)
0.058231504 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058231504 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 1.000000000
Length of vectors
0.058231504 0.058231504 0.058231504
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= 990
number of dos NEDOS = 301 number of ions NIONS = 482
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 5737 max aug-charges IRDMAX= 3798
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 = 258 176 24 12 12
NGX,Y,Z is equivalent to a cutoff of 10.84, 10.84, 10.84 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.68, 21.68, 21.68 a.u.
SYSTEM = Optical_6FDABAPP_6_geofrom1020
POSCAR = Optical_6FDABAPP_6_geofrom1020
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. 28.00 28.00 28.00*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00025 -0.00025 -0.00025 -0.00025
ROPT = -0.00025
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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= -0.674E-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 16.00 19.00 14.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00 7.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.73 0.72 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 1496.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.25E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.51 70.90
Fermi-wavevector in a.u.,A,eV,Ry = 1.090293 2.060356 16.173785 1.188740
Thomas-Fermi vector in A = 2.226515
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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
--------------------------------------------------------------------------------------------------------
Static calculation
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 242
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 : 5064.38
direct lattice vectors reciprocal lattice vectors
17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000
0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000
0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504
length of vectors
17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504
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)
0.84312713 0.35763723 0.01172351
0.89569382 0.33761540 0.95920021
0.85882619 0.32179624 0.88046185
0.77475477 0.40581613 0.00409801
0.74080869 0.39643635 0.92099439
0.76705491 0.31638484 0.88537951
0.96946068 0.31086167 0.99439620
0.92320129 0.36893265 0.12495491
0.76614475 0.30644818 0.79623266
0.77910807 0.22023463 0.78019260
0.85320355 0.17491370 0.78143715
0.84570501 0.10216538 0.82778317
0.71095456 0.17762728 0.77788453
0.70504392 0.10009017 0.80153651
0.77177707 0.06425765 0.83332298
0.90037563 0.05160678 0.85885100
0.78355925 0.99140385 0.86554421
0.89941593 0.90823236 0.89015147
0.97765146 0.89947018 0.91179950
0.01805376 0.83250386 0.88913946
0.86027176 0.84076310 0.86658382
0.89978500 0.77366913 0.84446354
0.98163830 0.77307822 0.84702434
0.06668528 0.68851725 0.75368869
0.14887249 0.68659179 0.75394320
0.18964887 0.64435193 0.69808154
0.02921798 0.64834926 0.69300014
0.06980811 0.60272903 0.64038978
0.15256058 0.59990143 0.63792209
0.19093516 0.56674326 0.57240582
0.37254351 0.75559879 0.53589902
0.41429156 0.74155642 0.59875992
0.33673720 0.83351850 0.52095973
0.39872607 0.89423093 0.50358571
0.45226682 0.91762408 0.56717540
0.49391439 0.03577257 0.50695072
0.44366014 0.04229532 0.44264108
0.40495289 0.11230512 0.42690210
0.52025864 0.10497968 0.53990570
0.48302976 0.17549034 0.52361402
0.14964175 0.53580988 0.50163211
0.27633921 0.56871893 0.55976536
0.42025462 0.17802415 0.47183423
0.86396234 0.51638428 0.56028884
0.82726101 0.58473194 0.58328105
0.78060050 0.62827024 0.53394867
0.85038904 0.48579926 0.48697337
0.80002102 0.52712539 0.43717781
0.76783061 0.59906308 0.45865910
0.84928979 0.60163032 0.66399749
0.91473145 0.48956143 0.62560190
0.71760392 0.64618016 0.40217315
0.74576234 0.72781583 0.38324196
0.70197724 0.79349646 0.40045699
0.73165726 0.86884882 0.38261590
0.82046596 0.73462843 0.34774531
0.85254144 0.80671300 0.33572226
0.81089143 0.87376412 0.35571526
0.70557193 0.94597697 0.38994103
0.83222555 0.95160286 0.35456124
0.76800778 0.07804103 0.37263712
0.83563017 0.11769377 0.34995717
0.83777103 0.19805584 0.35039857
0.70337685 0.12170644 0.39615264
0.70523499 0.20293631 0.39612810
0.77271874 0.24153902 0.37163542
0.71744124 0.36523653 0.34209722
0.71799667 0.40057777 0.26937732
0.64907097 0.43357479 0.24134168
0.65437048 0.37540949 0.39192004
0.58791680 0.41194111 0.36417115
0.58096044 0.43434934 0.28587180
0.50145022 0.45877835 0.25386323
0.43978862 0.39652802 0.26627268
0.37233663 0.38901190 0.22079194
0.43603244 0.33912454 0.32898251
0.36800039 0.29747889 0.32233574
0.32936963 0.32776577 0.25515769
0.20824993 0.31667192 0.18031644
0.18736554 0.26668656 0.11983369
0.11441383 0.27248200 0.08464006
0.15823204 0.37701685 0.20260936
0.08628732 0.38297761 0.16623741
0.50455649 0.47936125 0.16617764
0.47773290 0.53190287 0.30087253
0.06131378 0.32995924 0.10859390
0.65230690 0.11454261 0.97335149
0.61116077 0.17365574 0.93301337
0.64438080 0.24337485 0.90983156
0.73030731 0.12662673 0.99035238
0.76611424 0.19229968 0.95935006
0.72537822 0.25002044 0.92062755
0.52919198 0.15522318 0.93482814
0.59726796 0.06534489 0.00665739
0.83507019 0.36326936 0.79306117
0.80009138 0.44412934 0.79801528
0.78731463 0.46372378 0.87998347
0.75440782 0.54108697 0.89485564
0.75310299 0.48296152 0.74255356
0.71411526 0.55236488 0.76085207
0.71993095 0.58760806 0.83514133
0.76150664 0.58509654 0.95990195
0.70758349 0.66176987 0.86837967
0.74928110 0.72162650 0.99585905
0.79800613 0.70871299 0.06051883
0.82872188 0.77012685 0.10228938
0.72216861 0.79705872 0.98404550
0.75297369 0.85925012 0.02554619
0.81330969 0.84595547 0.07814688
0.82814951 0.97642853 0.11420733
0.81191116 0.02088731 0.04871909
0.76346269 0.08567058 0.05627190
0.80511661 0.00149756 0.18622121
0.75933096 0.06760743 0.19293002
0.73620994 0.11172395 0.12977776
0.68780008 0.18628355 0.14479023
0.73464770 0.25858392 0.12071153
0.82181019 0.26520225 0.12955905
0.70258138 0.32805336 0.10548285
0.75912847 0.39114909 0.09275057
0.84213183 0.34768781 0.09632185
0.95365855 0.51369139 0.93323898
0.92703443 0.58555874 0.89988161
0.90837251 0.58937521 0.82260582
0.98283181 0.45901905 0.87482128
0.97084983 0.46653322 0.79570289
0.67481336 0.19755746 0.23159172
0.60561923 0.19129589 0.11129940
0.92320081 0.52875333 0.76871965
0.20189472 0.92792453 0.95569778
0.27839504 0.94151748 0.97546267
0.33170030 0.97911638 0.92973877
0.17855283 0.95328171 0.88054900
0.23444918 0.98565439 0.82999510
0.31276810 0.99727948 0.85399252
0.30177160 0.90185322 0.04487309
0.16942685 0.88855142 0.02664675
0.38487869 0.02182668 0.81655239
0.45460601 0.97909644 0.81785058
0.52285772 0.01335942 0.78354927
0.58276105 0.96466805 0.75410156
0.46258663 0.89384658 0.84169402
0.53510559 0.84521276 0.82661088
0.58823844 0.88198730 0.77068545
0.64340180 0.98113703 0.70124343
0.65018421 0.85332973 0.73143327
0.76864987 0.91367186 0.68729572
0.81003673 0.84416734 0.68575527
0.89000072 0.84476634 0.70041472
0.80877228 0.98374131 0.69415435
0.88718319 0.98311087 0.71165390
0.92956646 0.91361789 0.71655776
0.05437861 0.01539002 0.52837898
0.04948025 0.98230468 0.44557684
0.03604978 0.04529463 0.38922046
0.09736927 0.09181352 0.53066746
0.10594387 0.13762229 0.46713490
0.06970207 0.11723632 0.39351306
0.08447068 0.16372315 0.31758492
0.12679885 0.10531309 0.26635878
0.20488105 0.10340296 0.24537563
0.08830184 0.03760174 0.23306397
0.14308570 0.99212283 0.19690277
0.21445382 0.03373445 0.20365933
0.33883637 0.04617952 0.14051411
0.32582374 0.09073537 0.07312307
0.38811345 0.10630384 0.02362036
0.41471823 0.03078448 0.16556298
0.47588465 0.04600417 0.11683993
0.13273533 0.23573960 0.33749749
0.01481751 0.18963163 0.26724410
0.46218618 0.07850488 0.04336209
0.16223732 0.48949756 0.91971907
0.20099870 0.55619466 0.89612634
0.25205901 0.55122445 0.83440880
0.16075446 0.41930844 0.88081742
0.20104553 0.41837531 0.81104344
0.24938351 0.48142781 0.79248964
0.17291515 0.62291257 0.94416193
0.12324140 0.50676929 0.99259226
0.29956244 0.47216273 0.72365470
0.36431772 0.41678881 0.72552031
0.42388082 0.43575571 0.67513400
0.48315043 0.38182714 0.66690229
0.36086535 0.34700482 0.76976172
0.41900356 0.29312111 0.76344442
0.47985011 0.31094741 0.71217623
0.55122805 0.38110294 0.62342231
0.54620425 0.27028606 0.69562393
0.65624798 0.28544183 0.61004803
0.71192386 0.33291080 0.57480613
0.77674846 0.29645713 0.54374380
0.66618399 0.20597178 0.61800535
0.73145370 0.17101173 0.59032845
0.78462718 0.21616686 0.54989201
0.86253598 0.10781323 0.52382688
0.80974983 0.04469041 0.52315531
0.83470315 0.96912423 0.53507741
0.93738610 0.09580200 0.54063058
0.96814713 0.02020020 0.55950505
0.91375586 0.95190783 0.54719453
0.93675536 0.87355914 0.53951103
0.01373968 0.85352957 0.52080720
0.02393976 0.80994772 0.44882526
0.08781814 0.88693382 0.55688819
0.15096835 0.88148416 0.49507023
0.11898076 0.92018637 0.42056002
0.27329122 0.74463852 0.28407910
0.32501555 0.80168420 0.26037909
0.30952356 0.84562049 0.19447929
0.20727020 0.72894850 0.24029170
0.19094417 0.77325153 0.17423619
0.87803682 0.81020867 0.52416127
0.01598193 0.92089208 0.72809066
0.24228245 0.83166002 0.15007409
0.31707511 0.94325284 0.61632742
0.39920891 0.95001952 0.63750678
0.44960302 0.87801479 0.64781090
0.29183349 0.86371902 0.59594520
0.31521352 0.81060758 0.66374176
0.40516506 0.79723598 0.66561659
0.41041395 0.03428091 0.65413461
0.28656386 0.01893916 0.60094633
0.42412219 0.73680755 0.73386578
0.41893420 0.75332144 0.81955856
0.41902732 0.69452350 0.87446767
0.44070475 0.71682576 0.95368623
0.39581450 0.83414836 0.84233061
0.43231059 0.85871449 0.91599283
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position of ions in cartesian coordinates (Angst):
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11.26963810 4.90184537 10.47625400
12.22575079 5.71702215 9.87105067
13.33897293 5.09100930 9.33762241
11.44026756 3.53711934 10.61290374
12.56113350 2.93675618 10.13761291
13.47427289 3.71219776 9.44320461
14.81218783 1.85145878 8.99559244
13.90570000 0.76746102 8.98405968
14.33421924 16.64261023 9.18879593
16.09757657 1.64519191 9.28415960
16.62583066 0.34689470 9.60828775
15.69177837 16.34695584 9.39688123
16.08674498 15.00148674 9.26493375
0.23594925 14.65752224 8.94373597
0.41111354 13.90909834 7.70760201
1.50808640 15.23116791 9.56334885
2.59255452 15.13758180 8.50175924
2.04323693 15.80220845 7.22220772
4.69318495 12.78755424 4.87844343
5.58143832 13.76719027 4.47144708
5.31539694 14.52170092 3.33976071
3.55941689 12.51811212 4.12648965
3.27905267 13.27892073 2.99212929
15.07838120 13.91357959 9.00133486
0.27445504 15.81432749 12.50338057
4.16067647 14.28196008 2.57719754
5.44507846 16.19832513 10.58408892
6.85554863 16.31452821 10.94779857
7.72095836 15.07800288 11.12474952
5.01160829 14.83250398 10.23406843
5.41310968 13.92043000 11.39832755
6.95783261 13.69080173 11.43052369
7.04797093 0.58870040 11.23334555
4.92111381 0.32523906 10.31995201
7.28338027 12.65307428 12.60255575
7.19428778 12.93666459 14.07414370
7.19588691 11.92693728 15.01708877
7.56814984 12.30993031 16.37749601
6.79725699 14.32469193 14.46520435
7.42399831 14.74656202 15.73019348
8.05959738 13.67371922 16.44946032
7.96391808 11.71608870 0.42455403
8.88717054 13.78134773 0.31669541
9.02198502 12.83838823 2.47689943
8.61550214 11.93360343 3.44457785
8.73955148 12.26722215 4.78811175
9.55104108 14.07703234 2.89111061
9.67732495 14.40666250 4.22433857
9.25614281 13.50013174 5.17888458
8.10435254 13.59765404 7.15737752
7.84473671 12.32275773 7.47600470
6.45278246 12.08927346 8.00909603
7.11032687 14.71315313 7.26621826
5.60406182 14.21376228 7.34232809
5.49775167 12.75755055 7.08235902
2.81219834 13.63756164 8.25733794
1.74774293 13.30657174 7.21831670
1.27526209 14.62881201 6.64387610
1.67855598 11.97841096 6.64235476
0.84744574 11.56671097 5.62395260
17.05395819 12.52125560 5.23744086
17.06460672 11.99119820 2.90091372
0.06716553 10.62743676 2.98162828
0.80300862 10.02953189 1.99022662
0.21387890 12.74797961 1.78311948
0.91823027 12.12906979 0.75374096
3.19709652 16.42239061 6.42627104
2.56645559 12.70357976 9.42056360
1.28435511 10.78831617 0.91735463
15.21335710 4.59157329 14.80835194
13.76751003 7.96019295 0.10769909
11.59758549 6.94676232 15.65110125
15.56313495 3.56081407 13.63989698
11.29149981 3.62634939 13.25493492
11.13913177 1.26214393 13.87181903
16.54275793 0.93603781 14.77687104
12.72602861 16.26091135 15.11792508
1.37792851 14.20598505 15.46388592
0.14109064 16.24752135 16.17167787
13.70933259 14.48176927 14.66774231
14.85262917 12.51777124 14.02062285
4.33796744 11.09368180 12.05338189
3.10972526 12.30608703 13.73670935
16.60348537 11.16207743 11.84645748
0.65519516 9.71555666 10.30070195
7.67481941 11.81219441 10.38694581
3.80071342 13.41147578 7.83615734
6.25953260 16.26546542 8.40830004
6.20453488 1.95833083 6.53565925
7.45579880 17.05859966 6.94259275
9.73500147 1.77053111 10.00186388
8.56958833 3.92404889 9.53007837
3.18252142 9.45295242 7.72676140
1.57999902 9.64664672 8.45532767
2.44830580 8.09939337 8.61129531
5.30817061 10.33786671 10.35364786
4.90927537 10.18747853 8.61394988
5.16228652 8.74294638 9.55552525
12.96427164 11.72659934 9.50473281
15.06630990 7.41509214 8.03674189
13.49166038 8.63117029 6.53482345
11.08043897 13.52274150 7.33834159
14.68085635 11.72544240 5.74716872
15.67394249 13.94428444 5.44249927
11.13864904 16.63338911 6.95505920
15.26690337 16.78548375 5.93216617
15.28464618 3.92624083 5.71369783
15.24226036 1.48171838 5.70795918
11.17029875 1.59425677 7.14775403
11.19919496 4.01753746 7.06239251
11.13769853 7.85755091 3.13648723
13.24005517 6.85901411 4.02587676
11.28810749 6.07274368 7.75042986
9.26439573 7.22083011 6.93958802
6.11606387 7.19283874 2.87914853
8.23004842 5.64172562 6.41733447
5.95620831 4.29973865 6.15614149
1.69352417 3.98003371 0.67567738
3.89819193 3.76439889 1.80232988
2.95493311 7.13773832 4.32055282
0.83322852 7.36968270 3.18147817
7.67859813 8.57676125 2.50238752
8.91023126 7.35156330 2.23963903
9.39795797 9.02881380 2.64094689
8.08781424 8.89497165 6.23191165
7.24775540 9.54510065 4.80803138
9.00669622 9.87472549 5.06634602
10.48281299 5.08605013 15.31825084
14.69919419 3.77529196 1.67100492
14.19242710 3.51331865 16.72977285
14.53441294 7.93519170 15.55927089
12.83232433 7.91291064 11.73005863
11.67216076 9.96877578 12.28470616
13.56498718 9.83650631 0.24692304
11.80712808 12.30460553 14.48862638
14.87484052 13.08332918 2.62248677
14.00979228 11.17645281 1.34378033
11.67026677 13.89873934 16.12560985
12.59147309 15.76286841 0.21739298
11.20902916 17.11801750 1.39603864
14.32488529 0.04422829 17.05024851
14.10012036 16.61185352 4.06659338
12.70351090 1.45930645 4.28257389
14.42249637 4.48619185 3.26427579
11.00141508 5.81057134 1.64979887
12.88689995 7.66751203 2.09840208
15.10656937 10.98734727 13.74006801
15.73402457 10.90302710 16.11860900
0.24348813 7.00842121 15.36700245
17.05596741 7.26265077 12.97284311
10.99745966 4.29805881 4.14886860
12.52990573 3.49348729 4.49683677
11.02030400 2.57277606 4.42790347
10.37440999 3.49929394 0.84777150
9.82487824 4.10012420 2.38180434
9.85532036 2.36854571 2.15195900
6.66084218 17.06581568 16.36254466
2.05921282 16.23158273 14.73397296
3.73096372 0.01457596 13.23048750
9.07336889 1.30704197 13.41525260
8.71300125 13.53396154 14.03523212
9.75233899 14.34781601 15.13029450
11.24106937 0.61250247 11.51027245
11.53578458 13.63715894 12.52036571
15.80356390 13.55047580 12.01283597
13.41051582 13.54341828 11.56998463
13.37407369 0.67371916 11.80445238
15.75270089 0.65349007 12.35014067
0.05625580 0.48511867 5.80520105
17.15459460 16.22053957 7.59364995
2.06675976 1.89827004 10.07031824
2.35942780 3.30902167 8.11084507
4.27091972 2.53904088 4.40408887
0.46315942 0.39351654 4.02494822
2.24773259 16.14227231 2.81560818
6.58227749 2.32937602 16.61891550
4.60446511 1.90424121 0.97145455
7.37317995 0.11744708 3.82885815
9.15851318 0.49272383 2.33117883
2.43585979 4.65352515 4.90525761
3.26007429 3.78611565 6.21012258
1.75557872 4.67461580 6.53503794
16.75104707 2.42850810 4.36736030
0.65977722 3.56965087 3.61966847
16.88984771 4.09922005 5.03587660
4.98489492 10.28718538 14.05510229
2.18134911 6.35917248 15.49707053
3.37001529 6.35003104 13.23101848
7.31345832 8.42186967 11.05351368
5.39060211 5.77888522 13.92052377
7.23002840 4.12250967 13.69069062
9.87361921 7.21927580 9.95528205
9.73382530 3.72045875 12.36886215
14.11581256 5.63360304 8.81015742
12.09782862 6.80007849 9.82125701
10.69208012 2.94429505 11.11379377
12.70366563 1.88633870 10.32065918
13.58844167 15.84869119 9.02872055
12.85149832 0.94465136 8.77071571
16.66902412 2.55145426 9.43350505
16.82523629 0.37036945 10.69150226
16.72080966 13.43604598 7.23285762
1.73946133 14.63583931 10.45184711
3.43170441 15.71341786 8.86315605
6.06194626 15.24383734 3.07198143
6.52466194 13.93102152 4.98425643
2.84502473 11.76239559 4.44588600
2.36701802 13.09207428 2.41421567
15.49857196 12.92964433 9.24957746
14.76517926 13.90983986 7.95727528
14.17247020 14.01328867 9.59363125
0.58233787 16.75619445 12.02702589
0.83275918 14.97483141 12.11399754
0.58680074 15.92936059 13.54032098
8.61002314 15.25103207 11.72497839
3.92681234 14.79112930 10.17818133
4.92560313 12.94762463 11.30791807
7.04977460 10.88425908 14.71960736
5.75292127 14.57946432 14.27223115
6.93616685 15.38682403 16.43494292
7.74378415 10.73657683 0.85090400
9.45346761 14.64503605 0.61372466
8.32219046 11.58687428 5.52307696
8.13281583 10.99403798 3.18414322
9.77835016 14.86593846 2.19784739
10.00291263 15.40055852 4.53761676
6.28034797 11.03009629 8.22178639
8.57927020 11.52085899 7.40224291
7.30197588 15.42848052 6.45546984
4.92190204 14.89279454 6.84030809
0.77602460 14.65987629 5.68260916
2.39545984 11.22510242 7.01494620
1.02449577 10.55316614 5.24378004
0.99962247 8.97098445 1.99859168
16.82697573 10.04550950 3.79999182
17.15994978 13.81235500 1.73590569
1.21513244 12.69259825 17.04705265
2.92281304 0.25359554 6.09691788
3.36483201 15.92402636 5.47880522
4.04774516 16.60947044 7.06923451
3.00370379 11.71843692 9.21682320
1.49635255 12.52001710 9.58769255
3.00107772 13.01412592 10.38064149
6.61161624 3.96186828 8.02959885
5.82143659 2.21026129 10.84809224
0.32886992 4.71885851 16.45588829
16.07921795 6.88828074 3.20597900
0.50343573 12.23921944 14.10209833
8.88085455 16.54732779 9.30514927
14.29849837 11.37670729 11.98825684
16.55583487 7.53328675 10.71353415
13.43345031 5.51747587 6.25579322
4.58450341 4.96693505 3.91638294
8.15903840 3.20566731 15.46367040
10.39853146 17.16901515 0.86249738
14.78741499 15.50033801 1.87959441
16.31336801 8.59744524 0.09928148
6.35111344 15.29818369 1.10741515
1.71943420 15.04126881 0.75000209
1.51580388 16.55064369 10.03025951
4.86455010 0.06554373 3.06433540
3.23215899 11.88628266 16.12386149
1.76774550 7.87294979 0.66493336
14.53244802 3.17887185 8.78058528
4.98995781 12.06764771 6.04445058
8.12297339 1.20876441 11.56762079
3.98013829 0.78566286 9.66594915
9.24940711 13.96157800 6.48711663
16.56065614 12.67703743 4.00547354
9.99135376 6.67233939 15.51778973
12.02616862 5.70841409 13.01560502
12.20104526 10.37118149 5.71950311
11.03120995 11.13895798 7.44772911
15.18808126 6.01082205 12.54268868
14.91361935 2.60788351 12.00598092
4.86362190 14.50413603 12.56000198
6.55261794 1.67419872 13.59437540
4.29135573 7.71243617 11.34751055
5.66511296 9.34878149 12.10904489
6.39074920 11.60759846 12.38899060
8.54655389 12.08709938 12.28264903
14.81422470 16.87488210 15.11903909
16.88532524 5.76167890 1.31548705
13.17704392 17.08692883 6.38951104
15.42418422 9.26898740 11.85000659
12.60192173 11.32125037 16.21017627
9.00103932 1.53919517 17.01947067
11.78126425 15.69389956 11.84388911
4.02326048 14.96952294 1.34665901
10.09550477 5.37759025 11.03444566
2.07687748 10.11841316 17.14716186
8.78003094 12.63213012 1.09671613
5.89112790 1.19773567 10.92921894
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91965
maximum and minimum number of plane-waves per node : 91965 91965
maximum number of plane-waves: 91965
maximum index in each direction:
IXMAX= 28 IYMAX= 28 IZMAX= 28
IXMIN= -28 IYMIN= -28 IZMIN= -28
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
WARNING: aliasing errors must be expected set NGX to 120 to avoid them
WARNING: aliasing errors must be expected set NGY to 120 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 to avoid them
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 1179718. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 152609. kBytes
fftplans : 132868. kBytes
grid : 359604. kBytes
one-center: 1480. kBytes
wavefun : 503157. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 57 NGY = 57 NGZ = 57
(NGX =224 NGY =224 NGZ =224)
gives a total of 185193 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1496.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 5550
Maximum index for augmentation-charges 1215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.103
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) : 0.7787552E+04 (-0.6232373E+05)
number of electron 1496.0000000 magnetization
augmentation part 1496.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -58066.07159767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5192.89466593
PAW double counting = 45621.15074617 -45888.29879282
entropy T*S EENTRO = -0.01037759
eigenvalues EBANDS = -5080.78071654
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7787.55224067 eV
energy without entropy = 7787.56261826 energy(sigma->0) = 7787.55569987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) :-0.1028641E+05 (-0.9898418E+04)
number of electron 1496.0000000 magnetization
augmentation part 1496.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -58066.07159767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5192.89466593
PAW double counting = 45621.15074617 -45888.29879282
entropy T*S EENTRO = 0.04672602
eigenvalues EBANDS = -15367.25129099
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2498.86123016 eV
energy without entropy = -2498.90795618 energy(sigma->0) = -2498.87680550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) :-0.9490938E+03 (-0.9381908E+03)
number of electron 1496.0000000 magnetization
augmentation part 1496.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -58066.07159767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5192.89466593
PAW double counting = 45621.15074617 -45888.29879282
entropy T*S EENTRO = 0.04075850
eigenvalues EBANDS = -16316.33913841
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3447.95504511 eV
energy without entropy = -3447.99580361 energy(sigma->0) = -3447.96863128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.2622460E+02 (-0.2610838E+02)
number of electron 1496.0000000 magnetization
augmentation part 1496.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -58066.07159767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5192.89466593
PAW double counting = 45621.15074617 -45888.29879282
entropy T*S EENTRO = 0.04067438
eigenvalues EBANDS = -16342.56365259
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3474.17964341 eV
energy without entropy = -3474.22031778 energy(sigma->0) = -3474.19320153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2529
total energy-change (2. order) :-0.9134838E+00 (-0.9122436E+00)
number of electron 1495.9999940 magnetization
augmentation part 66.8637407 magnetization
Broyden mixing:
rms(total) = 0.91957E+01 rms(broyden)= 0.91892E+01
rms(prec ) = 0.10204E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -58066.07159767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5192.89466593
PAW double counting = 45621.15074617 -45888.29879282
entropy T*S EENTRO = 0.04070181
eigenvalues EBANDS = -16343.47716383
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3475.09312721 eV
energy without entropy = -3475.13382902 energy(sigma->0) = -3475.10669448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) : 0.2099415E+03 (-0.3507622E+02)
number of electron 1495.9999939 magnetization
augmentation part 62.4820407 magnetization
Broyden mixing:
rms(total) = 0.51654E+01 rms(broyden)= 0.51636E+01
rms(prec ) = 0.56505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
1.4704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -60019.40537372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5309.11220833
PAW double counting = 73850.77482510 -74147.16732606
entropy T*S EENTRO = -0.05360456
eigenvalues EBANDS = -14267.08069380
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3265.15165151 eV
energy without entropy = -3265.09804696 energy(sigma->0) = -3265.13378333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) : 0.3752395E+02 (-0.1798706E+02)
number of electron 1495.9999943 magnetization
augmentation part 62.0371491 magnetization
Broyden mixing:
rms(total) = 0.26809E+01 rms(broyden)= 0.26791E+01
rms(prec ) = 0.29850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
0.7640 1.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -61297.41076440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5384.31289246
PAW double counting = 104644.87379881 -104950.23532063
entropy T*S EENTRO = -0.00497119
eigenvalues EBANDS = -13017.83165018
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3227.62770195 eV
energy without entropy = -3227.62273076 energy(sigma->0) = -3227.62604489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) : 0.1102011E+02 (-0.3932195E+01)
number of electron 1495.9999941 magnetization
augmentation part 61.6660134 magnetization
Broyden mixing:
rms(total) = 0.14608E+01 rms(broyden)= 0.14603E+01
rms(prec ) = 0.16516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
2.1552 1.0022 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -61817.44525650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5417.88657163
PAW double counting = 122573.29367543 -122881.53030974
entropy T*S EENTRO = -0.08854856
eigenvalues EBANDS = -12517.39204139
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3216.60759594 eV
energy without entropy = -3216.51904738 energy(sigma->0) = -3216.57807976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2574
total energy-change (2. order) :-0.6972938E+00 (-0.3139738E+01)
number of electron 1495.9999944 magnetization
augmentation part 61.3013619 magnetization
Broyden mixing:
rms(total) = 0.11840E+01 rms(broyden)= 0.11813E+01
rms(prec ) = 0.15820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
2.2917 1.3465 0.6242 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -61993.39947872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5428.58199497
PAW double counting = 131489.11202791 -131796.83310704
entropy T*S EENTRO = 0.00845183
eigenvalues EBANDS = -12353.44309192
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3217.30488978 eV
energy without entropy = -3217.31334161 energy(sigma->0) = -3217.30770706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) : 0.2599293E+01 (-0.6850711E+00)
number of electron 1495.9999941 magnetization
augmentation part 61.1704944 magnetization
Broyden mixing:
rms(total) = 0.65711E+00 rms(broyden)= 0.65449E+00
rms(prec ) = 0.88285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
2.3275 1.5247 0.6867 0.6867 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62029.07788305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5432.03790550
PAW double counting = 135049.17819262 -135356.29478582
entropy T*S EENTRO = 0.03525587
eigenvalues EBANDS = -12319.25259486
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.70559656 eV
energy without entropy = -3214.74085242 energy(sigma->0) = -3214.71734851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) : 0.2474859E+00 (-0.6988982E+00)
number of electron 1495.9999943 magnetization
augmentation part 61.1904482 magnetization
Broyden mixing:
rms(total) = 0.50558E+00 rms(broyden)= 0.50413E+00
rms(prec ) = 0.71374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
2.3219 1.6497 0.7961 0.6721 0.6721 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62050.99928925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5432.26595816
PAW double counting = 136368.94719315 -136675.34746000
entropy T*S EENTRO = -0.03667018
eigenvalues EBANDS = -12297.95615568
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.45811062 eV
energy without entropy = -3214.42144043 energy(sigma->0) = -3214.44588722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) :-0.1311416E+00 (-0.2529184E+00)
number of electron 1495.9999943 magnetization
augmentation part 61.2363741 magnetization
Broyden mixing:
rms(total) = 0.56964E+00 rms(broyden)= 0.56806E+00
rms(prec ) = 0.81281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9699
2.3103 1.6996 0.7716 0.7369 0.7369 0.3223 0.2116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62050.01985955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5432.18010947
PAW double counting = 136889.85233323 -137195.71506043
entropy T*S EENTRO = -0.05693880
eigenvalues EBANDS = -12299.49814933
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.58925222 eV
energy without entropy = -3214.53231341 energy(sigma->0) = -3214.57027262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) : 0.4119082E+00 (-0.1302446E+00)
number of electron 1495.9999942 magnetization
augmentation part 61.2864562 magnetization
Broyden mixing:
rms(total) = 0.19463E+00 rms(broyden)= 0.19283E+00
rms(prec ) = 0.26338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
2.2781 1.7342 0.7219 0.7219 0.7026 0.7026 0.2940 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62057.15604400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5432.15573140
PAW double counting = 137075.81727201 -137381.41978312
entropy T*S EENTRO = -0.15704432
eigenvalues EBANDS = -12292.08578921
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.17734404 eV
energy without entropy = -3214.02029972 energy(sigma->0) = -3214.12499594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) :-0.5052391E-01 (-0.9359675E-01)
number of electron 1495.9999942 magnetization
augmentation part 61.2721914 magnetization
Broyden mixing:
rms(total) = 0.25393E+00 rms(broyden)= 0.25318E+00
rms(prec ) = 0.34664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8936
2.2208 1.7988 1.0370 0.7864 0.7310 0.7310 0.2789 0.2789 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62067.69038637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5432.27208732
PAW double counting = 137100.43064032 -137405.92166670
entropy T*S EENTRO = -0.10177854
eigenvalues EBANDS = -12281.88507717
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.22786795 eV
energy without entropy = -3214.12608941 energy(sigma->0) = -3214.19394177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) : 0.4042625E-01 (-0.6378398E-01)
number of electron 1495.9999942 magnetization
augmentation part 61.2809077 magnetization
Broyden mixing:
rms(total) = 0.15681E+00 rms(broyden)= 0.15589E+00
rms(prec ) = 0.21243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8583
2.1808 1.8604 1.0439 0.9041 0.6825 0.6081 0.6081 0.2982 0.2255 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62080.04774394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5432.54577060
PAW double counting = 137098.52644877 -137403.91828385
entropy T*S EENTRO = -0.13265651
eigenvalues EBANDS = -12269.82928997
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.18744170 eV
energy without entropy = -3214.05478519 energy(sigma->0) = -3214.14322287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.8569123E-02 (-0.2774078E-01)
number of electron 1495.9999942 magnetization
augmentation part 61.2874244 magnetization
Broyden mixing:
rms(total) = 0.14524E+00 rms(broyden)= 0.14465E+00
rms(prec ) = 0.20455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8593
2.1201 2.1201 1.0782 0.9481 0.9481 0.6719 0.6719 0.2884 0.2453 0.2032
0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62088.79596706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5432.72501403
PAW double counting = 137099.30116643 -137404.65214802
entropy T*S EENTRO = -0.13060098
eigenvalues EBANDS = -12261.31178842
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19601083 eV
energy without entropy = -3214.06540985 energy(sigma->0) = -3214.15247717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) :-0.3024918E-02 (-0.2363177E-01)
number of electron 1495.9999942 magnetization
augmentation part 61.2858014 magnetization
Broyden mixing:
rms(total) = 0.13665E+00 rms(broyden)= 0.13622E+00
rms(prec ) = 0.19839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
2.1941 2.1941 1.1847 1.1847 0.7188 0.7188 0.6778 0.3445 0.2723 0.2441
0.1753 0.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62098.84329340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5432.96089053
PAW double counting = 137092.84552049 -137398.13509268
entropy T*S EENTRO = -0.13374245
eigenvalues EBANDS = -12251.56163143
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19903574 eV
energy without entropy = -3214.06529330 energy(sigma->0) = -3214.15445493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) : 0.8426889E-02 (-0.1661081E-01)
number of electron 1495.9999942 magnetization
augmentation part 61.2784457 magnetization
Broyden mixing:
rms(total) = 0.83571E-01 rms(broyden)= 0.83073E-01
rms(prec ) = 0.12353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8558
2.2945 2.2945 1.2498 1.2498 0.8211 0.8211 0.6435 0.6435 0.2798 0.2651
0.2479 0.1736 0.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62107.21334374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.14001821
PAW double counting = 137087.89846790 -137393.15778540
entropy T*S EENTRO = -0.11717283
eigenvalues EBANDS = -12243.40910618
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19060886 eV
energy without entropy = -3214.07343602 energy(sigma->0) = -3214.15155124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) :-0.1247303E-01 (-0.1149196E-01)
number of electron 1495.9999943 magnetization
augmentation part 61.2595062 magnetization
Broyden mixing:
rms(total) = 0.12231E+00 rms(broyden)= 0.12159E+00
rms(prec ) = 0.17272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8017
2.2901 2.2901 1.1648 1.1648 0.8434 0.8434 0.6752 0.6752 0.3086 0.2467
0.2467 0.1731 0.1628 0.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62117.91740765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.39306645
PAW double counting = 137077.08470586 -137382.32870253
entropy T*S EENTRO = -0.11104026
eigenvalues EBANDS = -12232.99201696
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.20308189 eV
energy without entropy = -3214.09204163 energy(sigma->0) = -3214.16606847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) : 0.9993063E-02 (-0.3569091E-02)
number of electron 1495.9999942 magnetization
augmentation part 61.2729692 magnetization
Broyden mixing:
rms(total) = 0.79217E-01 rms(broyden)= 0.78671E-01
rms(prec ) = 0.11380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8079
2.3783 2.3783 1.2099 1.2099 0.9284 0.7873 0.7873 0.5503 0.5503 0.2880
0.2880 0.2448 0.2011 0.1756 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62118.76261474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.40490217
PAW double counting = 137068.83748480 -137374.06973463
entropy T*S EENTRO = -0.12578832
eigenvalues EBANDS = -12232.14565130
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19308883 eV
energy without entropy = -3214.06730051 energy(sigma->0) = -3214.15115939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.1191024E-02 (-0.4260763E-02)
number of electron 1495.9999942 magnetization
augmentation part 61.2605763 magnetization
Broyden mixing:
rms(total) = 0.83814E-01 rms(broyden)= 0.82943E-01
rms(prec ) = 0.10279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8229
2.4161 2.4161 1.4630 1.1723 1.0983 1.0983 0.6668 0.6668 0.5371 0.3900
0.2691 0.2691 0.2215 0.1734 0.1667 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62126.30049623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.59281325
PAW double counting = 137030.31154464 -137335.53818933
entropy T*S EENTRO = -0.13169348
eigenvalues EBANDS = -12224.79657189
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19427985 eV
energy without entropy = -3214.06258637 energy(sigma->0) = -3214.15038202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) :-0.2596091E-02 (-0.4167412E-02)
number of electron 1495.9999942 magnetization
augmentation part 61.2801803 magnetization
Broyden mixing:
rms(total) = 0.78555E-01 rms(broyden)= 0.78002E-01
rms(prec ) = 0.11016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8636
2.6790 2.6790 1.5279 1.5279 1.0496 1.0496 0.7784 0.7784 0.5328 0.5328
0.2822 0.2822 0.2811 0.2146 0.1770 0.1679 0.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62130.84378828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.66989807
PAW double counting = 136995.20860562 -137300.43263876
entropy T*S EENTRO = -0.10103116
eigenvalues EBANDS = -12220.36623463
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19687594 eV
energy without entropy = -3214.09584478 energy(sigma->0) = -3214.16319889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) : 0.3022125E-02 (-0.2038984E-02)
number of electron 1495.9999942 magnetization
augmentation part 61.2670348 magnetization
Broyden mixing:
rms(total) = 0.44949E-01 rms(broyden)= 0.44484E-01
rms(prec ) = 0.62921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8845
3.2983 2.4757 1.8322 1.4896 1.0302 0.9383 0.7337 0.7337 0.7376 0.7376
0.3370 0.3077 0.3077 0.2614 0.2212 0.1748 0.1412 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62137.85282433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.81473050
PAW double counting = 136968.26055222 -137273.48257724
entropy T*S EENTRO = -0.11830050
eigenvalues EBANDS = -12213.48374766
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19385382 eV
energy without entropy = -3214.07555332 energy(sigma->0) = -3214.15442032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.9759289E-03 (-0.3910146E-03)
number of electron 1495.9999942 magnetization
augmentation part 61.2679866 magnetization
Broyden mixing:
rms(total) = 0.17618E-01 rms(broyden)= 0.17572E-01
rms(prec ) = 0.21541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
3.5717 2.4225 1.7853 1.5911 1.2051 0.9604 0.9604 0.7226 0.7226 0.6190
0.6190 0.3475 0.3052 0.3052 0.2641 0.2208 0.1412 0.1749 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62140.32165790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.85817566
PAW double counting = 136956.36138879 -137261.58283068
entropy T*S EENTRO = -0.11830317
eigenvalues EBANDS = -12211.05796379
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19287789 eV
energy without entropy = -3214.07457471 energy(sigma->0) = -3214.15344350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) :-0.3203936E-03 (-0.8429057E-04)
number of electron 1495.9999942 magnetization
augmentation part 61.2685723 magnetization
Broyden mixing:
rms(total) = 0.10253E-01 rms(broyden)= 0.10202E-01
rms(prec ) = 0.12642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9722
4.2999 2.4276 1.8317 1.8317 1.5740 1.0842 0.9060 0.9060 0.7646 0.7124
0.7124 0.4631 0.3522 0.3063 0.3063 0.2638 0.2207 0.1412 0.1749 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62141.32359162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.86555042
PAW double counting = 136955.05599505 -137260.27918118
entropy T*S EENTRO = -0.11636000
eigenvalues EBANDS = -12210.06392415
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19319828 eV
energy without entropy = -3214.07683828 energy(sigma->0) = -3214.15441161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) :-0.2579888E-03 (-0.2472786E-04)
number of electron 1495.9999942 magnetization
augmentation part 61.2680019 magnetization
Broyden mixing:
rms(total) = 0.72077E-02 rms(broyden)= 0.71991E-02
rms(prec ) = 0.86971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
4.3627 2.6003 2.1542 2.1542 1.3590 1.3590 0.9119 0.9119 0.7109 0.7109
0.7752 0.7752 0.4680 0.3536 0.3063 0.3063 0.2638 0.2207 0.1412 0.1749
0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62142.24847369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.85287177
PAW double counting = 136948.41742064 -137253.64153970
entropy T*S EENTRO = -0.11461913
eigenvalues EBANDS = -12209.12742936
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19345627 eV
energy without entropy = -3214.07883714 energy(sigma->0) = -3214.15524989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) :-0.7560317E-05 (-0.1741303E-04)
number of electron 1495.9999942 magnetization
augmentation part 61.2703923 magnetization
Broyden mixing:
rms(total) = 0.34698E-02 rms(broyden)= 0.33368E-02
rms(prec ) = 0.43203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0157
4.9316 2.5287 2.5287 1.7881 1.6231 1.0307 1.0307 0.9086 0.9086 0.7253
0.7253 0.6549 0.5922 0.4345 0.3559 0.3065 0.3065 0.2638 0.2207 0.1412
0.1749 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62142.24399164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.83796367
PAW double counting = 136951.43402781 -137256.65632446
entropy T*S EENTRO = -0.11287548
eigenvalues EBANDS = -12209.12057693
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19346383 eV
energy without entropy = -3214.08058835 energy(sigma->0) = -3214.15583867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.2329129E-04 (-0.7898995E-05)
number of electron 1495.9999942 magnetization
augmentation part 61.2696686 magnetization
Broyden mixing:
rms(total) = 0.35027E-02 rms(broyden)= 0.34902E-02
rms(prec ) = 0.51150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0316
4.9694 2.7106 2.4762 1.8943 1.5310 1.2470 1.2470 0.8847 0.8847 0.7168
0.7168 0.7437 0.7437 0.5648 0.4656 0.3540 0.3063 0.3063 0.2638 0.2207
0.1412 0.1749 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62142.50133662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.83850215
PAW double counting = 136951.71994413 -137256.94309041
entropy T*S EENTRO = -0.11253356
eigenvalues EBANDS = -12208.86328601
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19348712 eV
energy without entropy = -3214.08095356 energy(sigma->0) = -3214.15597593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1503
total energy-change (2. order) : 0.1707494E-04 (-0.4034978E-05)
number of electron 1495.9999942 magnetization
augmentation part 61.2698271 magnetization
Broyden mixing:
rms(total) = 0.18612E-02 rms(broyden)= 0.18442E-02
rms(prec ) = 0.25473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
5.3946 2.9873 2.5720 1.9551 1.9057 1.3368 1.2596 0.9580 0.9580 0.8861
0.8861 0.7116 0.7116 0.7356 0.5044 0.4605 0.3542 0.3063 0.3063 0.2638
0.2207 0.1412 0.1749 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62142.47762762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.83529950
PAW double counting = 136953.60292012 -137258.82656823
entropy T*S EENTRO = -0.11242757
eigenvalues EBANDS = -12208.88337944
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19347005 eV
energy without entropy = -3214.08104247 energy(sigma->0) = -3214.15599419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.5324779E-05 (-0.1574527E-05)
number of electron 1495.9999942 magnetization
augmentation part 61.2698271 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2021.31661098
Ewald energy TEWEN = 2370.87536331
-Hartree energ DENC = -62142.51254516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5433.83273439
PAW double counting = 136954.76780793 -137259.99211147
entropy T*S EENTRO = -0.11176299
eigenvalues EBANDS = -12208.84590061
atomic energy EATOM = 61616.47633890
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3214.19346472 eV
energy without entropy = -3214.08170173 energy(sigma->0) = -3214.15621039
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089
(the norm of the test charge is 1.0000)
1 -54.2644 2 -54.1438 3 -54.4943 4 -53.8372 5 -53.6615
6 -54.2949 7 -56.6517 8 -56.6631 9 -56.0102 10 -54.0905
11 -55.5926 12 -54.0222 13 -53.7863 14 -53.7398 15 -53.9909
16 -54.9190 17 -54.6375 18 -55.3307 19 -54.2594 20 -54.1366
21 -54.2136 22 -54.1667 23 -55.6495 24 -55.7370 25 -54.0025
26 -54.0781 27 -54.0920 28 -54.1636 29 -54.3317 30 -54.7809
31 -54.3318 32 -54.0228 33 -54.8090 34 -54.4912 35 -56.0919
36 -55.3933 37 -54.0853 38 -53.9374 39 -53.9617 40 -53.8440
41 -53.9972 42 -53.6747 43 -53.8188 44 -55.0206 45 -54.9951
46 -54.8782 47 -54.8026 48 -54.6931 49 -55.0692 50 -57.1719
51 -57.1650 52 -57.9361 53 -54.3146 54 -54.0015 55 -54.1515
56 -53.8279 57 -53.6345 58 -54.0006 59 -54.7247 60 -54.6653
61 -55.4049 62 -54.3284 63 -54.1064 64 -54.3971 65 -54.2064
66 -55.5824 67 -55.2782 68 -53.8786 69 -53.8620 70 -53.9083
71 -53.8935 72 -54.0123 73 -54.1560 74 -53.6746 75 -53.0556
76 -53.2266 77 -53.0864 78 -55.0864 79 -55.1919 80 -53.6800
81 -53.6498 82 -53.7910 83 -53.6035 84 -53.2840 85 -53.4426
86 -54.7494 87 -54.4927 88 -54.1614 89 -53.5462 90 -54.5796
91 -54.0169 92 -54.2029 93 -56.6125 94 -57.1254 95 -56.2528
96 -54.7460 97 -54.0605 98 -53.8960 99 -54.2104 100 -54.5344
101 -54.2158 102 -54.4418 103 -54.9721 104 -55.3220 105 -54.2559
106 -54.0311 107 -54.4001 108 -54.2786 109 -55.6287 110 -55.5176
111 -54.2024 112 -54.5848 113 -53.9861 114 -53.9901 115 -54.3662
116 -54.2392 117 -53.8273 118 -54.0944 119 -53.4653 120 -54.2399
121 -54.4894 122 -54.6416 123 -53.3020 124 -53.5530 125 -53.3492
126 -53.7284 127 -53.1379 128 -53.1438 129 -55.0987 130 -54.9807
131 -54.5886 132 -54.4780 133 -54.7441 134 -54.6769 135 -54.7939
136 -56.7787 137 -57.1858 138 -56.2690 139 -54.7347 140 -54.6048
141 -54.2768 142 -54.5725 143 -53.8687 144 -54.1814 145 -54.9956
146 -54.6736 147 -55.0524 148 -53.8631 149 -53.7972 150 -53.8337
151 -53.5971 152 -53.9246 153 -55.5921 154 -54.1266 155 -54.0114
156 -53.9782 157 -53.7981 158 -54.2963 159 -54.1066 160 -53.6066
161 -53.0551 162 -53.2411 163 -53.0613 164 -54.9778 165 -55.6606
166 -54.2626 167 -54.1746 168 -54.1611 169 -54.1991 170 -53.0277
171 -53.2862 172 -55.3098 173 -54.3547 174 -54.4893 175 -54.3757
176 -54.2153 177 -54.2674 178 -54.4735 179 -56.7910 180 -56.5636
181 -57.3067 182 -53.6894 183 -53.5106 184 -53.5005 185 -53.2902
186 -53.1664 187 -53.3366 188 -54.1299 189 -53.9349 190 -54.8885
191 -54.1723 192 -53.9499 193 -53.9729 194 -53.8992 195 -55.3638
196 -55.3815 197 -54.3177 198 -54.2215 199 -53.9950 200 -54.4522
201 -54.6549 202 -54.4838 203 -54.7558 204 -54.4276 205 -55.2775
206 -53.8424 207 -54.3678 208 -55.7767 209 -54.2364 210 -54.0674
211 -54.2245 212 -54.1563 213 -53.4065 214 -53.4258 215 -55.3255
216 -53.4764 217 -54.6669 218 -54.9988 219 -54.3115 220 -55.8409
221 -55.2444 222 -56.2229 223 -55.6240 224 -57.9707 225 -54.3558
226 -54.3731 227 -54.0510 228 -54.0065 229 -53.8577 230 -53.7050
231 -54.7345 232 -54.2434 233 -55.2151 234 -54.1594 235 -54.0478
236 -54.1664 237 -54.1573 238 -55.4663 239 -55.5955 240 -54.4061
241 -54.8066 242 -54.8358 243 -55.0051 244 -56.3966 245 -54.0512
246 -54.6888 247 -54.4188 248 -54.6071 249 -54.0120 250 -54.6096
251 -55.2003 252 -53.9245 253 -53.6619 254 -53.8711 255 -53.8495
256 -53.0465 257 -53.4209 258 -54.9304 259 -37.4858 260 -37.3414
261 -35.0388 262 -37.5673 263 -37.1248 264 -37.2117 265 -38.0564
266 -37.9671 267 -37.4575 268 -37.5698 269 -37.5843 270 -37.5566
271 -37.3144 272 -37.1259 273 -37.6712 274 -37.4789 275 -37.5244
276 -37.3658 277 -37.3265 278 -37.1704 279 -37.7172 280 -37.2612
281 -37.0100 282 -37.3612 283 -37.3209 284 -37.2894 285 -37.0414
286 -37.4259 287 -37.0786 288 -37.9769 289 -37.8636 290 -37.5749
291 -37.0930 292 -37.1464 293 -36.7862 294 -37.9019 295 -38.1362
296 -37.5035 297 -37.7921 298 -37.7321 299 -37.5141 300 -37.1757
301 -37.2218 302 -37.3972 303 -37.2768 304 -36.9046 305 -36.8346
306 -36.9754 307 -36.8127 308 -37.0327 309 -37.1705 310 -36.8208
311 -36.6885 312 -36.4559 313 -36.6433 314 -36.8510 315 -36.8049
316 -36.8092 317 -35.4167 318 -36.9546 319 -37.3403 320 -37.1791
321 -37.3517 322 -37.4727 323 -37.9039 324 -38.0773 325 -37.2921
326 -37.6381 327 -37.8513 328 -37.8630 329 -41.3692 330 -37.6654
331 -37.4252 332 -37.4817 333 -37.2189 334 -36.9016 335 -37.2554
336 -37.1856 337 -36.7010 338 -36.8231 339 -36.7880 340 -36.5680
341 -36.8019 342 -36.7455 343 -36.7005 344 -36.5019 345 -36.9052
346 -37.8831 347 -37.8226 348 -37.5071 349 -37.4318 350 -37.5412
351 -37.0133 352 -37.9748 353 -38.0132 354 -37.1610 355 -37.3027
356 -37.2385 357 -37.0393 358 -37.4968 359 -37.4102 360 -37.0189
361 -37.0467 362 -36.8154 363 -37.0781 364 -36.8739 365 -37.3198
366 -37.6121 367 -37.5801 368 -37.7510 369 -36.4321 370 -36.5057
371 -36.5526 372 -36.8178 373 -36.5331 374 -36.7854 375 -37.5195
376 -37.3467 377 -37.4051 378 -37.0169 379 -36.7605 380 -36.3921
381 -37.6066 382 -37.6075 383 -37.3713 384 -37.6572 385 -37.7458
386 -37.7687 387 -37.3434 388 -37.6669 389 -37.3375 390 -37.7723
391 -37.0264 392 -37.7037 393 -37.1000 394 -37.2420 395 -37.7814
396 -37.4931 397 -37.1842 398 -36.8959 399 -36.8841 400 -37.0166
401 -36.8597 402 -37.1344 403 -37.0561 404 -37.6644 405 -37.4529
406 -37.5156 407 -37.3549 408 -37.0387 409 -37.3692 410 -37.6742
411 -37.8253 412 -37.5703 413 -37.5512 414 -37.7844 415 -37.5680
416 -37.9684 417 -37.8892 418 -37.8464 419 -37.9300 420 -37.4058
421 -37.5983 422 -37.4944 423 -36.8263 424 -37.4747 425 -37.0781
426 -37.0292 427 -36.3317 428 -36.6972 429 -36.8488 430 -36.9948
431 -36.8971 432 -37.0092 433 -37.1379 434 -39.4102 435 -75.3104
436 -75.3190 437 -76.7530 438 -76.6086 439 -75.8978 440 -75.8642
441 -76.8306 442 -77.0696 443 -75.4992 444 -77.7958 445 -76.9544
446 -73.6984 447 -75.6267 448 -75.7147 449 -76.0026 450 -77.1547
451 -75.5208 452 -75.4673 453 -76.9322 454 -78.2110 455 -74.8194
456 -74.2720 457 -76.9665 458 -77.5498 459 -74.5289 460 -80.4309
461 -80.9714 462 -81.1209 463 -80.6262 464 -79.6072 465 -80.5465
466 -81.1528 467 -80.4063 468 -80.9169 469 -81.2626 470 -80.9414
471 -70.6634 472 -69.9059 473 -70.8721 474 -70.6614 475 -70.7820
476 -70.7442 477 -70.4691 478 -70.5253 479 -70.2979 480 -70.2035
481 -70.2916 482 -69.5982
E-fermi : 1.0341 XC(G=0): -7.6442 alpha+bet : -6.7790
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5308 2.00000
2 -26.3674 2.00000
3 -26.1027 2.00000
4 -25.7924 2.00000
5 -25.3002 2.00000
6 -25.0901 2.00000
7 -25.0848 2.00000
8 -24.9224 2.00000
9 -24.9140 2.00000
10 -24.5048 2.00000
11 -23.7895 2.00000
12 -23.4765 2.00000
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14 -22.7649 2.00000
15 -22.6333 2.00000
16 -22.6246 2.00000
17 -22.6140 2.00000
18 -22.4479 2.00000
19 -22.4110 2.00000
20 -22.2783 2.00000
21 -22.2227 2.00000
22 -22.0878 2.00000
23 -22.0689 2.00000
24 -21.9162 2.00000
25 -21.8271 2.00000
26 -21.8197 2.00000
27 -21.7633 2.00000
28 -21.6556 2.00000
29 -21.6063 2.00000
30 -21.5523 2.00000
31 -21.4801 2.00000
32 -21.3388 2.00000
33 -20.9531 2.00000
34 -20.5404 2.00000
35 -20.4943 2.00000
36 -20.3943 2.00000
37 -20.3351 2.00000
38 -20.2609 2.00000
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41 -20.0923 2.00000
42 -19.5708 2.00000
43 -19.4880 2.00000
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45 -19.3476 2.00000
46 -18.8159 2.00000
47 -18.4687 2.00000
48 -18.4448 2.00000
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52 -17.8716 2.00000
53 -17.5837 2.00000
54 -17.5476 2.00000
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91 -15.4157 2.00000
92 -15.3851 2.00000
93 -15.3116 2.00000
94 -15.2741 2.00000
95 -15.2159 2.00000
96 -15.1750 2.00000
97 -15.1715 2.00000
98 -15.0772 2.00000
99 -15.0339 2.00000
100 -14.9469 2.00000
101 -14.9307 2.00000
102 -14.8757 2.00000
103 -14.8036 2.00000
104 -14.7848 2.00000
105 -14.7536 2.00000
106 -14.6937 2.00000
107 -14.6616 2.00000
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112 -14.3841 2.00000
113 -14.3359 2.00000
114 -14.3165 2.00000
115 -14.2790 2.00000
116 -14.2429 2.00000
117 -14.2180 2.00000
118 -14.2129 2.00000
119 -14.1816 2.00000
120 -14.1546 2.00000
121 -14.1453 2.00000
122 -14.1179 2.00000
123 -14.0917 2.00000
124 -14.0365 2.00000
125 -14.0208 2.00000
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128 -13.8975 2.00000
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134 -13.7587 2.00000
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136 -13.6852 2.00000
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138 -13.6279 2.00000
139 -13.6106 2.00000
140 -13.5974 2.00000
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143 -13.5103 2.00000
144 -13.4787 2.00000
145 -13.4272 2.00000
146 -13.3891 2.00000
147 -13.3767 2.00000
148 -13.3163 2.00000
149 -13.2815 2.00000
150 -13.2688 2.00000
151 -13.1779 2.00000
152 -13.1451 2.00000
153 -13.0845 2.00000
154 -13.0627 2.00000
155 -13.0290 2.00000
156 -13.0196 2.00000
157 -12.9850 2.00000
158 -12.9366 2.00000
159 -12.9325 2.00000
160 -12.8106 2.00000
161 -12.7406 2.00000
162 -12.6891 2.00000
163 -12.5921 2.00000
164 -12.5150 2.00000
165 -12.4539 2.00000
166 -12.4405 2.00000
167 -12.4191 2.00000
168 -12.3470 2.00000
169 -12.2497 2.00000
170 -12.2284 2.00000
171 -12.2005 2.00000
172 -12.1818 2.00000
173 -12.1503 2.00000
174 -12.0786 2.00000
175 -12.0288 2.00000
176 -12.0081 2.00000
177 -11.9332 2.00000
178 -11.9254 2.00000
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180 -11.8791 2.00000
181 -11.8512 2.00000
182 -11.7691 2.00000
183 -11.7500 2.00000
184 -11.7411 2.00000
185 -11.6404 2.00000
186 -11.6073 2.00000
187 -11.5733 2.00000
188 -11.5349 2.00000
189 -11.4718 2.00000
190 -11.4692 2.00000
191 -11.4390 2.00000
192 -11.3635 2.00000
193 -11.3037 2.00000
194 -11.2505 2.00000
195 -11.2353 2.00000
196 -11.1698 2.00000
197 -11.0856 2.00000
198 -11.0516 2.00000
199 -11.0168 2.00000
200 -10.9947 2.00000
201 -10.9495 2.00000
202 -10.9201 2.00000
203 -10.9132 2.00000
204 -10.8750 2.00000
205 -10.8608 2.00000
206 -10.8432 2.00000
207 -10.8203 2.00000
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209 -10.7354 2.00000
210 -10.7206 2.00000
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212 -10.6310 2.00000
213 -10.5743 2.00000
214 -10.5441 2.00000
215 -10.5301 2.00000
216 -10.4627 2.00000
217 -10.4469 2.00000
218 -10.4037 2.00000
219 -10.3738 2.00000
220 -10.3388 2.00000
221 -10.3340 2.00000
222 -10.2933 2.00000
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224 -10.2528 2.00000
225 -10.2286 2.00000
226 -10.2169 2.00000
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230 -10.0997 2.00000
231 -10.0846 2.00000
232 -10.0633 2.00000
233 -9.9963 2.00000
234 -9.9782 2.00000
235 -9.9558 2.00000
236 -9.9091 2.00000
237 -9.8910 2.00000
238 -9.8656 2.00000
239 -9.7968 2.00000
240 -9.7917 2.00000
241 -9.7762 2.00000
242 -9.7444 2.00000
243 -9.7132 2.00000
244 -9.6920 2.00000
245 -9.6738 2.00000
246 -9.5859 2.00000
247 -9.5459 2.00000
248 -9.5180 2.00000
249 -9.4991 2.00000
250 -9.4854 2.00000
251 -9.4580 2.00000
252 -9.4491 2.00000
253 -9.4072 2.00000
254 -9.3950 2.00000
255 -9.3721 2.00000
256 -9.3568 2.00000
257 -9.3309 2.00000
258 -9.3127 2.00000
259 -9.2958 2.00000
260 -9.2550 2.00000
261 -9.2422 2.00000
262 -9.1772 2.00000
263 -9.1595 2.00000
264 -9.1296 2.00000
265 -9.1056 2.00000
266 -9.0660 2.00000
267 -9.0543 2.00000
268 -9.0267 2.00000
269 -8.9956 2.00000
270 -8.9749 2.00000
271 -8.9442 2.00000
272 -8.9063 2.00000
273 -8.8965 2.00000
274 -8.8421 2.00000
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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
8.752 -3.990 0.017 -0.149 0.179 0.007 -0.014 0.019
-3.990 1.926 -0.017 0.061 -0.104 -0.006 0.003 -0.007
0.017 -0.017 1.309 -0.018 -0.332 0.101 -0.001 -0.043
-0.149 0.061 -0.018 1.850 -0.184 -0.001 0.171 -0.029
0.179 -0.104 -0.332 -0.184 1.764 -0.043 -0.028 0.153
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-0.014 0.003 -0.001 0.171 -0.028 0.000 0.018 -0.004
0.019 -0.007 -0.043 -0.029 0.153 -0.005 -0.004 0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2021.31661 2021.31661 2021.31661
Ewald -1160.00654 -3247.16496 6777.06482 3211.67303 -5289.64017 760.00899
Hartree 18925.28669 15311.90962 27905.02617 4238.88932 -4194.37398 527.63475
E(xc) -5879.81469 -5871.15398 -5890.04910 -6.86313 -4.28628 2.14223
Local -35752.84364-29891.46704-53024.90548 -7583.36843 9403.91388 -1240.27739
n-local -2632.59635 -2625.18660 -2625.60306 5.60735 -0.61045 -7.83067
augment 309.59867 308.96029 314.51324 1.61395 -1.55369 0.68586
Kinetic 24220.50177 23998.68811 24594.64654 124.76930 90.24829 -60.58156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 51.4425257 5.9020551 72.0097483 -7.6786219 3.6975968 -18.2177899
in kB 16.2744715 1.8671872 22.7811637 -2.4292259 1.1697799 -5.7634204
external PRESSURE = 13.6409408 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5064.38
direct lattice vectors reciprocal lattice vectors
17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000
0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000
0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504
length of vectors
17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.190E+03 -.656E+02 -.672E+01 0.223E+03 0.921E+02 0.230E+02 -.328E+02 -.264E+02 -.161E+02 0.759E-02 0.667E-03 -.175E-02
0.129E+03 0.379E+01 0.154E+02 -.159E+03 0.247E+02 -.220E+02 0.303E+02 -.285E+02 0.695E+01 -.385E-02 0.944E-04 -.462E-03
0.444E+03 -.249E+03 -.139E+03 -.451E+03 0.253E+03 0.139E+03 0.755E+01 -.396E+01 0.248E+00 0.553E-02 -.292E-02 -.216E-02
0.361E+03 -.230E+03 0.192E+03 -.403E+03 0.247E+03 -.215E+03 0.414E+02 -.170E+02 0.224E+02 0.115E-02 0.250E-02 0.595E-02
0.314E+02 0.227E+03 0.370E+03 -.369E+02 -.251E+03 -.412E+03 0.540E+01 0.244E+02 0.419E+02 0.473E-02 -.229E-02 0.743E-02
0.333E+03 0.170E+03 -.152E+03 -.377E+03 -.169E+03 0.169E+03 0.433E+02 -.636E+00 -.177E+02 0.123E-01 -.365E-02 0.174E-02
-.418E+03 0.133E+03 0.363E+03 0.448E+03 -.142E+03 -.400E+03 -.301E+02 0.838E+01 0.378E+02 0.675E-03 0.550E-02 -.274E-02
-.380E+03 -.134E+03 0.197E+03 0.386E+03 0.127E+03 -.231E+03 -.574E+01 0.738E+01 0.340E+02 -.969E-03 0.609E-02 0.292E-02
0.305E+03 -.548E+02 -.276E+03 -.324E+03 0.742E+02 0.313E+03 0.186E+02 -.194E+02 -.364E+02 0.144E-02 0.345E-02 0.224E-02
0.307E+03 -.551E+03 -.344E+02 -.309E+03 0.600E+03 0.190E+02 0.243E+01 -.493E+02 0.154E+02 0.856E-03 0.343E-02 0.111E-02
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0.548E+02 0.443E+03 -.475E+02 -.840E+02 -.481E+03 0.417E+02 0.292E+02 0.369E+02 0.551E+01 0.205E-02 0.412E-03 0.475E-02
-.448E+03 0.423E+03 0.684E+02 0.488E+03 -.442E+03 -.773E+02 -.402E+02 0.188E+02 0.944E+01 0.328E-02 0.466E-03 0.376E-02
-.149E+03 -.293E+01 -.166E+03 0.150E+03 0.278E+01 0.170E+03 -.707E+00 -.405E-01 -.361E+01 -.213E-02 0.101E-02 0.397E-03
-.145E+03 0.885E+02 -.984E+02 0.145E+03 -.896E+02 0.970E+02 0.645E+00 0.916E+00 0.119E+01 -.339E-02 0.582E-03 -.292E-02
0.961E+02 -.352E+02 0.899E+02 -.970E+02 0.362E+02 -.898E+02 0.914E+00 -.948E+00 -.830E-01 0.288E-03 -.106E-03 -.633E-03
-.720E+02 0.551E+02 0.106E+03 0.736E+02 -.558E+02 -.104E+03 -.154E+01 0.724E+00 -.191E+01 -.509E-02 -.279E-02 -.848E-02
0.179E+03 -.305E+01 -.136E+03 -.181E+03 0.343E+01 0.137E+03 0.257E+01 -.345E+00 -.146E+01 0.899E-03 -.271E-02 -.248E-02
0.181E+03 -.499E+02 -.384E+02 -.188E+03 0.485E+02 0.313E+02 0.605E+01 0.156E+01 0.682E+01 0.516E-02 0.251E-02 -.275E-02
0.227E+02 0.117E+03 0.177E+03 -.242E+02 -.119E+03 -.188E+03 0.148E+01 0.292E+01 0.115E+02 0.244E-03 -.173E-03 0.144E-02
0.785E+02 0.738E+02 -.421E+02 -.816E+02 -.746E+02 0.433E+02 0.312E+01 0.915E+00 -.153E+01 -.558E-05 0.169E-02 -.245E-02
0.123E+03 -.137E+03 0.123E+03 -.123E+03 0.138E+03 -.121E+03 -.558E+00 -.902E+00 -.128E+01 0.339E-02 0.572E-03 0.371E-02
-.144E+03 0.273E+02 -.135E+03 0.143E+03 -.261E+02 0.135E+03 0.119E+01 -.105E+01 0.196E+00 -.258E-02 -.119E-02 -.278E-02
-.693E+02 0.245E+03 -.822E+02 0.753E+02 -.249E+03 0.811E+02 -.595E+01 0.522E+01 0.967E+00 0.233E-02 0.920E-03 -.120E-02
0.211E+03 -.425E+03 -.947E+01 -.218E+03 0.427E+03 0.135E+02 0.666E+01 -.115E+01 -.435E+01 -.113E-02 -.431E-03 0.188E-02
-----------------------------------------------------------------------------------------------
0.331E+02 0.238E+02 0.228E+02 -.350E-11 0.136E-11 0.152E-11 -.330E+02 -.239E+02 -.228E+02 -.438E-01 0.796E-01 -.135E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
14.47888 6.14165 0.20133 0.327628 -0.037299 0.434200
15.38160 5.79781 16.47219 0.174516 -0.300799 -0.173339
14.74848 5.52615 15.12003 -0.322733 -0.082514 -0.704125
13.30474 6.96901 0.07037 -0.035835 -0.185076 -0.299158
12.72179 6.80794 15.81608 -0.423512 0.202916 -0.190861
13.17251 5.43322 15.20448 0.289838 0.573000 0.917395
16.64839 5.33838 17.07660 -0.314610 0.295743 0.121134
15.85398 6.33562 2.14583 -0.224917 -0.341386 -0.324496
13.15688 5.26258 13.67357 0.728957 0.062923 0.047604
13.37949 3.78205 13.39812 0.027249 0.123243 -0.268412
14.65192 3.00376 13.41949 0.095098 0.093888 0.127721
14.52315 1.75447 14.21538 0.166887 -0.032602 0.206333
12.20911 3.05036 13.35848 -0.221151 -0.065566 0.350107
12.10760 1.71883 13.76465 -0.113819 0.086024 0.025333
13.25360 1.10349 14.31052 0.037434 -0.067963 -0.308947
15.46200 0.88623 14.74891 -0.072084 -0.232589 -0.035194
13.45593 17.02521 14.86385 0.115316 -0.197451 0.168666
15.44552 15.59692 15.28642 0.070247 0.010202 -0.049887
16.78905 15.44645 15.65818 -0.039979 0.022050 -0.181854
0.31003 14.29645 15.26904 -0.034426 0.133317 0.160651
14.77330 14.43829 14.88170 -0.117907 0.133236 -0.119810
15.45186 13.28609 14.50183 0.234550 0.109566 0.070175
16.85751 13.27594 14.54581 0.071061 -0.078914 0.096303
1.14518 11.82379 12.94297 0.295968 0.011521 0.214218
2.55656 11.79073 12.94734 -0.014238 -0.066746 -0.057468
3.25681 11.06535 11.98804 -0.060513 0.078853 0.045562
0.50176 11.13399 11.90078 -0.037225 0.017143 0.148664
1.19880 10.35057 10.99731 -0.043280 0.028607 0.016765
2.61990 10.30201 10.95493 -0.187180 0.061774 0.042682
3.27890 9.73259 9.82983 0.055362 -0.056313 0.019117
6.39763 12.97577 9.20291 0.135510 -0.161166 0.024611
7.11456 12.73463 10.28241 -0.166344 0.072957 0.025429
5.78273 14.31388 8.94636 -0.003145 0.149513 0.135354
6.84726 15.35648 8.64799 -0.004489 0.052890 -0.453863
7.76670 15.75821 9.74001 0.176752 -0.000715 0.247176
8.48191 0.61432 8.70578 -0.024560 -0.092034 -0.191946
7.61890 0.72633 7.60140 -0.016764 0.043447 0.023527
6.95419 1.92860 7.33112 0.013835 -0.080588 -0.019930
8.93432 1.80280 9.27171 0.271876 0.121268 0.109660
8.29499 3.01367 8.99194 -0.138223 0.083805 -0.148690
2.56977 9.20137 8.61445 -0.138948 -0.023134 0.123183
4.74553 9.76652 9.61276 0.014446 0.028113 -0.094003
7.21696 3.05718 8.10273 0.228907 -0.025209 0.171576
14.83668 8.86778 9.62175 -0.030044 -0.115225 -0.077829
14.20642 10.04150 10.01659 -0.054559 -0.022359 -0.111508
13.40512 10.78918 9.16941 0.035304 -0.052812 0.019050
14.60359 8.34255 8.36271 -0.043873 0.143289 -0.098815
13.73863 9.05224 7.50758 0.098886 0.061649 -0.081134
13.18583 10.28761 7.87648 -0.025547 -0.044518 -0.080896
14.58471 10.33170 11.40272 0.035694 -0.046603 -0.027733
15.70853 8.40716 10.74336 -0.119907 0.076731 -0.091475
12.32329 11.09675 6.90645 -0.001437 -0.029371 0.002343
12.80685 12.49866 6.58135 -0.071039 -0.001958 0.034837
12.05494 13.62658 6.87698 -0.051809 -0.074466 0.047111
12.56463 14.92060 6.57060 0.087012 -0.038209 0.010465
14.08973 12.61565 5.97177 -0.061368 0.010825 0.039342
14.64055 13.85355 5.76530 0.053747 0.094046 -0.059414
13.92530 15.00501 6.10864 -0.167960 0.102107 0.024014
12.11667 16.24511 6.69639 -0.158145 0.029107 0.034282
14.29167 16.34172 6.08882 0.030579 -0.041556 -0.006647
13.18887 1.34019 6.39924 -0.046929 -0.035142 0.072407
14.35014 2.02114 6.00976 0.015717 -0.024506 0.099524
14.38690 3.40118 6.01734 -0.024769 0.032533 0.038286
12.07897 2.09004 6.80306 -0.021841 -0.011043 0.048749
12.11088 3.48499 6.80264 0.024836 -0.002810 0.032583
13.26977 4.14791 6.38203 -0.069759 0.037899 0.074952
12.32050 6.27215 5.87478 -0.016867 0.019341 0.075686
12.33004 6.87906 4.62597 -0.025268 -0.011850 0.080158
11.14639 7.44571 4.14452 -0.015376 0.021204 0.027886
11.23740 6.44685 6.73038 -0.007399 0.048931 0.041102
10.09620 7.07420 6.25385 -0.039133 0.002933 0.045031
9.97674 7.45901 4.90923 -0.054397 -0.060534 0.006934
8.61132 7.87852 4.35955 -0.009684 0.113983 -0.152411
7.55242 6.80951 4.57266 0.012235 0.150309 -0.132572
6.39408 6.68044 3.79162 0.015303 -0.124009 0.255282
7.48791 5.82373 5.64956 -0.062206 -0.096840 0.146279
6.31961 5.10856 5.53542 0.061309 0.137102 -0.146050
5.65621 5.62867 4.38178 -0.109449 -0.041032 -0.167593
3.57624 5.43815 3.09654 -0.210629 -0.108284 -0.138156
3.21760 4.57976 2.05788 -0.091403 0.008168 0.040299
1.96481 4.67929 1.45351 -0.024094 0.061723 0.101032
2.71729 6.47445 3.47938 0.215516 -0.147617 -0.017520
1.48180 6.57681 2.85477 0.139321 -0.109695 0.092088
8.66467 8.23199 2.85374 0.065910 0.000212 0.073928
8.20403 9.13428 5.16683 -0.051492 -0.064176 -0.012553
1.05293 5.66634 1.86487 -0.159079 -0.019697 0.137958
11.20196 1.96702 16.71520 0.353119 0.338169 -0.367014
10.49536 2.98216 16.02248 -0.164558 0.274499 -0.523324
11.06584 4.17944 15.62439 -0.210843 -0.081043 0.030698
12.54145 2.17454 17.00716 0.311377 0.470625 -0.252817
13.15635 3.30233 16.47476 0.350096 -0.074552 0.440924
12.45680 4.29356 15.80978 -0.061662 -0.263008 0.273053
9.08773 2.66562 16.05365 -0.003966 0.501026 -0.148479
10.25678 1.12216 0.11433 0.479120 -1.180671 0.516041
14.34052 6.23836 13.61911 0.265068 -0.259616 0.409421
13.73984 7.62696 13.70418 -0.342443 0.046234 -0.028365
13.52042 7.96345 15.11181 -0.034151 -0.006291 -0.312217
12.95532 9.29200 15.36721 0.043785 -0.182754 -0.030997
12.93291 8.29382 12.75175 0.058217 0.024614 -0.038397
12.26338 9.48567 13.06599 -0.257227 -0.002673 -0.306089
12.36326 10.09090 14.34174 0.101619 -0.208901 0.164701
13.07723 10.04777 16.48424 -0.172911 0.063137 0.185327
12.15121 11.36446 14.91254 -0.115786 0.161116 -0.106620
12.86728 12.39237 17.10172 0.062291 -0.096471 0.212028
13.70403 12.17061 1.03928 0.042252 -0.116540 0.065712
14.23150 13.22526 1.75660 0.019463 0.141830 -0.047270
12.40168 13.68776 16.89885 -0.175768 -0.090554 -0.233020
12.93069 14.75576 0.43870 0.085703 0.065612 -0.034481
13.96683 14.52745 1.34200 0.005415 0.101505 0.234548
14.22167 16.76805 1.96126 0.035061 -0.041100 -0.233934
13.94282 0.35869 0.83664 0.033628 0.083943 0.220736
13.11082 1.47121 0.96635 0.155794 -0.042227 0.367163
13.82613 0.02572 3.19795 -0.164500 -0.116745 0.322785
13.03987 1.16101 3.31316 0.110600 -0.155512 0.150139
12.64281 1.91862 2.22865 -0.327907 0.008116 -0.202159
11.81148 3.19902 2.48646 0.307766 0.712503 -0.222914
12.61598 4.44062 2.07296 -0.121657 -0.057752 0.336089
14.11281 4.55427 2.22490 0.327296 -0.365317 -1.102509
12.06531 5.63361 1.81144 -0.270689 -0.168394 0.070922
13.03639 6.71714 1.59279 -0.161767 -0.067927 -0.457061
14.46179 5.97079 1.65412 0.162460 0.028508 0.361142
16.37702 8.82154 16.02636 0.066336 0.057656 -0.258179
15.91981 10.05570 15.45352 0.032144 0.005493 -0.113956
15.59933 10.12124 14.12647 0.050780 -0.015369 0.107422
16.87801 7.88266 15.02316 0.067834 0.086337 -0.038643
16.67224 8.01170 13.66447 -0.025481 -0.007275 -0.014095
11.58846 3.39262 3.97709 -0.182229 -0.046547 0.015302
10.40020 3.28509 1.91133 -0.344374 0.242603 0.080243
15.85397 9.08019 13.20110 -0.053951 -0.077890 -0.095836
3.46710 15.93509 16.41204 0.088699 0.033238 -0.017318
4.78083 16.16852 16.75146 0.562369 0.438265 -0.327730
5.69623 16.81420 15.96625 -0.634485 -0.155531 0.430544
3.06626 16.37055 15.12152 0.163627 -0.011254 0.159411
4.02616 16.92648 14.25337 -0.001767 0.216492 -0.119957
5.37111 17.12612 14.66547 0.080281 -0.088573 -0.075178
5.18227 15.48738 0.77060 0.145579 -0.260419 0.250746
2.90954 15.25895 0.45760 -1.704815 -0.383601 0.659488
6.60946 0.37483 14.02252 0.085746 -0.188131 -0.121025
7.80687 16.81386 14.04481 0.074935 0.135668 -0.077754
8.97895 0.22942 13.45576 0.067626 -0.446722 -0.012195
10.00766 16.56608 12.95006 0.013389 0.002741 -0.188502
7.94392 15.34988 14.45427 -0.093090 -0.039345 -0.228405
9.18928 14.51470 14.19525 1.187547 1.834339 0.054340
10.10172 15.14622 13.23485 -0.309896 -0.030255 -0.149729
11.04903 16.84890 12.04234 -0.253454 0.169032 0.261918
11.16551 14.65409 12.56078 -0.056400 -0.200671 -0.092470
13.19990 15.69034 11.80282 0.112505 0.080268 -0.281722
13.91063 14.49675 11.77636 0.096471 -0.291123 0.139367
15.28384 14.50703 12.02811 -0.164169 -0.139493 -0.322540
13.88891 16.89363 11.92060 0.033254 0.253429 0.181314
15.23545 16.88280 12.22111 0.231777 -0.380602 -0.256992
15.96329 15.68941 12.30533 0.158232 0.301040 -0.157233
0.93383 0.26429 9.07376 0.246153 -0.496758 -0.007152
0.84972 16.86896 7.65182 0.620284 -0.075629 -0.226945
0.61908 0.77784 6.68402 -0.107663 -0.007664 -0.131609
1.67211 1.57670 9.11306 -0.356248 0.049555 -0.036330
1.81936 2.36336 8.02203 -0.139890 0.037567 0.038898
1.19698 2.01328 6.75773 0.052528 -0.192694 -0.330881
1.45060 2.81159 5.45383 0.044601 0.141420 0.045846
2.17750 1.80852 4.57414 -0.421085 0.462698 0.189793
3.51839 1.77572 4.21380 0.144206 0.317797 0.069048
1.51639 0.64573 4.00237 -0.071809 0.011906 -0.023860
2.45719 17.03756 3.38138 0.016576 0.092256 -0.354371
3.68278 0.57932 3.49741 0.083729 0.004941 -0.268091
5.81878 0.79303 2.41303 0.326572 0.264802 0.123150
5.59532 1.55818 1.25573 0.009620 0.082941 0.183752
6.66501 1.82554 0.40563 0.284972 -0.092774 0.427799
7.12189 0.52866 2.84319 0.032924 0.107046 0.327445
8.17229 0.79002 2.00647 -0.008131 0.009940 0.018629
2.27944 4.04832 5.79579 -0.013888 -0.004222 -0.014616
0.25446 3.25651 4.58934 0.096687 -0.045932 0.292444
7.93705 1.34815 0.74465 -0.154407 0.169282 -0.180578
2.78607 8.40606 15.79418 -0.106230 -0.013942 0.287730
3.45172 9.55144 15.38903 0.048829 0.103778 0.016101
4.32857 9.46609 14.32916 -0.077565 -0.062220 0.046720
2.76061 7.20071 15.12613 0.141716 0.016610 -0.116597
3.45252 7.18469 13.92791 0.045302 -0.041175 0.044561
4.28262 8.26748 13.60929 0.015218 -0.057152 -0.003467
2.96944 10.69717 16.21394 0.002036 -0.561757 0.050606
2.11640 8.70267 17.04562 0.563495 0.774326 -1.148320
5.14434 8.10837 12.42720 -0.238236 0.003099 -0.062718
6.25637 7.15745 12.45924 0.046462 0.053141 -0.050224
7.27924 7.48316 11.59396 0.017929 -0.175214 0.048833
8.29706 6.55705 11.45260 -0.012307 -0.014885 0.112382
6.19708 5.95906 13.21899 0.021699 -0.050599 0.043018
7.19548 5.03372 13.11050 -0.049967 0.219215 -0.103258
8.24039 5.33985 12.23008 0.018631 0.038578 -0.016866
9.46615 6.54462 10.70593 0.096640 0.031315 -0.025605
9.37988 4.64158 11.94583 0.129809 0.114440 -0.124862
11.26964 4.90185 10.47625 -0.176489 0.092056 -0.004012
12.22575 5.71702 9.87105 -0.113493 -0.195373 0.130337
13.33897 5.09101 9.33762 0.134076 0.110350 0.006914
11.44027 3.53712 10.61290 0.170095 0.001087 -0.113897
12.56113 2.93676 10.13761 0.232208 0.034621 -0.020032
13.47427 3.71220 9.44320 0.060680 0.083910 -0.046415
14.81219 1.85146 8.99559 -0.115399 -0.047816 0.250804
13.90570 0.76746 8.98406 -0.584903 -0.162965 -0.197122
14.33422 16.64261 9.18880 -0.217639 0.372571 -0.488587
16.09758 1.64519 9.28416 -0.136044 0.377189 0.193952
16.62583 0.34689 9.60829 -0.015202 0.214253 -0.106545
15.69178 16.34696 9.39688 0.149513 -0.097781 0.161932
16.08674 15.00149 9.26493 0.147932 -0.319886 -0.261495
0.23595 14.65752 8.94374 0.262898 0.139314 0.363498
0.41111 13.90910 7.70760 -0.358749 0.069247 0.032202
1.50809 15.23117 9.56335 -0.114696 0.134289 -0.533841
2.59255 15.13758 8.50176 -0.494333 -0.242392 0.186296
2.04324 15.80221 7.22221 -0.370816 0.017986 0.432542
4.69318 12.78755 4.87844 0.126064 0.134138 -0.075377
5.58144 13.76719 4.47145 0.013677 0.320687 -0.411992
5.31540 14.52170 3.33976 0.087039 -0.425940 0.589044
3.55942 12.51811 4.12649 -0.362763 -0.135150 0.065748
3.27905 13.27892 2.99213 -0.102057 -0.009496 -0.247698
15.07838 13.91358 9.00133 -0.058766 -0.097684 -0.033235
0.27446 15.81433 12.50338 -0.389019 0.611626 0.200719
4.16068 14.28196 2.57720 -0.173336 -0.349676 -0.057285
5.44508 16.19833 10.58409 -0.216985 0.026552 -0.194014
6.85555 16.31453 10.94780 -0.366856 0.188524 -0.246307
7.72096 15.07800 11.12475 -0.098796 0.057731 0.274402
5.01161 14.83250 10.23407 -0.576553 0.029824 -0.016076
5.41311 13.92043 11.39833 -0.037200 0.114605 -0.176717
6.95783 13.69080 11.43052 -0.151545 -0.216829 -0.087671
7.04797 0.58870 11.23335 2.650525 0.930837 0.717987
4.92111 0.32524 10.31995 1.057691 -0.983797 0.472355
7.28338 12.65307 12.60256 0.034699 0.431521 0.341710
7.19429 12.93666 14.07414 -1.564770 -0.070077 -0.363847
7.19589 11.92694 15.01709 -0.055277 0.140432 0.419274
7.56815 12.30993 16.37750 0.194069 0.219558 0.105099
6.79726 14.32469 14.46520 -0.237472 0.043421 0.085484
7.42400 14.74656 15.73019 -0.143164 -0.084131 0.089328
8.05960 13.67372 16.44946 -0.068421 -0.558246 0.028095
7.96392 11.71609 0.42455 -0.004025 0.051131 -0.419993
8.88717 13.78135 0.31670 0.027748 -0.018031 0.423293
9.02199 12.83839 2.47690 0.012520 0.020137 -0.225342
8.61550 11.93360 3.44458 0.036731 -0.019068 0.170076
8.73955 12.26722 4.78811 -0.037000 0.005576 -0.037615
9.55104 14.07703 2.89111 0.134280 -0.054457 0.168349
9.67732 14.40666 4.22434 0.038705 0.082612 0.010997
9.25614 13.50013 5.17888 -0.129330 -0.195441 -0.227431
8.10435 13.59765 7.15738 -0.128029 -0.022293 -0.279767
7.84474 12.32276 7.47600 0.025117 0.146473 -0.108487
6.45278 12.08927 8.00910 0.030780 -0.120291 -0.004390
7.11033 14.71315 7.26622 0.131772 0.006815 0.151771
5.60406 14.21376 7.34233 0.071392 -0.703434 0.139319
5.49775 12.75755 7.08236 0.189689 -0.055760 -0.216153
2.81220 13.63756 8.25734 -0.693765 -0.430011 -0.319323
1.74774 13.30657 7.21832 0.276328 0.462135 0.147143
1.27526 14.62881 6.64388 0.358571 -0.196644 0.141060
1.67856 11.97841 6.64235 0.153096 -0.409097 -0.037582
0.84745 11.56671 5.62395 0.153531 -0.012680 0.227652
17.05396 12.52126 5.23744 -0.042153 0.131060 -0.456867
17.06461 11.99120 2.90091 -0.098337 0.173814 -0.049240
0.06717 10.62744 2.98163 0.048474 -0.170002 -0.069761
0.80301 10.02953 1.99023 0.025393 -0.013774 -0.059774
0.21388 12.74798 1.78312 0.064754 -0.138745 -0.080153
0.91823 12.12907 0.75374 -0.018990 -0.134886 0.050585
3.19710 16.42239 6.42627 -1.227460 0.562324 -0.065815
2.56646 12.70358 9.42056 0.392523 -0.033726 0.179674
1.28436 10.78832 0.91735 0.050342 0.030152 -0.064863
15.21336 4.59157 14.80835 -0.050557 0.010827 -0.036880
13.76751 7.96019 0.10770 -0.069089 0.207731 0.007061
11.59759 6.94676 15.65110 0.017274 -0.074985 0.240275
15.56313 3.56081 13.63990 0.077065 0.030210 -0.024969
11.29150 3.62635 13.25493 0.052336 -0.139843 -0.091894
11.13913 1.26214 13.87182 -0.100702 -0.024518 0.054197
16.54276 0.93604 14.77687 0.102878 0.063367 0.059260
12.72603 16.26091 15.11793 0.182415 0.023922 -0.110453
1.37793 14.20599 15.46389 -0.047301 0.009161 0.011089
0.14109 16.24752 16.17168 0.120184 0.092800 0.028656
13.70933 14.48177 14.66774 -0.004417 -0.000344 -0.064714
14.85263 12.51777 14.02062 0.176574 0.087082 0.115168
4.33797 11.09368 12.05338 -0.038557 -0.018844 -0.123206
3.10973 12.30609 13.73671 -0.088847 -0.030258 -0.021838
16.60349 11.16208 11.84646 -0.194768 0.170183 0.062351
0.65520 9.71556 10.30070 -0.134043 0.224929 -0.085673
7.67482 11.81219 10.38695 0.081119 0.006519 0.035191
3.80071 13.41148 7.83616 -0.109603 -0.034012 0.029344
6.25953 16.26547 8.40830 0.019576 -0.115584 -0.003264
6.20453 1.95833 6.53566 0.074919 -0.045812 0.004387
7.45580 17.05860 6.94259 -0.125551 -0.077159 -0.020836
9.73500 1.77053 10.00186 -0.129093 -0.106162 -0.006741
8.56959 3.92405 9.53008 0.097505 -0.148164 0.027501
3.18252 9.45295 7.72676 -0.129036 -0.239391 0.106882
1.58000 9.64665 8.45533 -0.128984 -0.098375 0.071784
2.44831 8.09939 8.61130 0.045997 0.113808 0.137615
5.30817 10.33787 10.35365 -0.028580 -0.029477 -0.190813
4.90928 10.18748 8.61395 -0.030119 -0.011144 -0.068416
5.16229 8.74295 9.55553 -0.059982 0.140907 0.045376
12.96427 11.72660 9.50473 -0.031848 0.068401 -0.022059
15.06631 7.41509 8.03674 0.070102 -0.089450 -0.081529
13.49166 8.63117 6.53482 0.080787 0.067878 -0.083488
11.08044 13.52274 7.33834 -0.005985 -0.020287 0.057328
14.68086 11.72544 5.74717 -0.070604 -0.021903 -0.001287
15.67394 13.94428 5.44250 -0.065797 -0.075780 -0.050951
11.13865 16.63339 6.95506 0.011006 0.017952 0.066969
15.26690 16.78548 5.93217 -0.135589 -0.032186 -0.070901
15.28465 3.92624 5.71370 -0.001124 0.049564 -0.003790
15.24226 1.48172 5.70796 -0.010688 0.052507 -0.037725
11.17030 1.59426 7.14775 -0.046081 0.026850 -0.052264
11.19919 4.01754 7.06239 0.053962 0.049120 0.075595
11.13770 7.85755 3.13649 -0.041932 -0.035663 0.017111
13.24006 6.85901 4.02588 -0.033561 -0.052913 0.076840
11.28811 6.07274 7.75043 -0.035312 0.043870 0.004325
9.26440 7.22083 6.93959 -0.024078 0.004421 0.030851
6.11606 7.19284 2.87915 0.026466 0.078373 -0.048883
8.23005 5.64173 6.41733 0.030205 0.017908 -0.051111
5.95621 4.29974 6.15614 -0.025602 -0.031109 -0.073666
1.69352 3.98003 0.67568 0.000390 -0.122298 -0.039070
3.89819 3.76440 1.80233 -0.102016 0.097899 0.000250
2.95493 7.13774 4.32055 0.083475 -0.114289 -0.205482
0.83323 7.36968 3.18148 -0.096008 0.085102 0.004113
7.67860 8.57676 2.50239 0.101856 0.055462 0.114084
8.91023 7.35156 2.23964 0.076128 0.064650 0.046045
9.39796 9.02881 2.64095 -0.086814 -0.092323 0.041218
8.08781 8.89497 6.23191 -0.030523 -0.014809 0.040859
7.24776 9.54510 4.80803 0.019981 0.005342 -0.025748
9.00670 9.87473 5.06635 -0.061388 -0.038954 0.044102
10.48281 5.08605 15.31825 -0.235783 0.142012 -0.137688
14.69919 3.77529 1.67100 -0.388328 0.287682 0.334062
14.19243 3.51332 16.72977 0.122828 -0.272282 -0.054999
14.53441 7.93519 15.55927 0.032931 0.006426 -0.052124
12.83232 7.91291 11.73006 0.068053 -0.007890 0.188190
11.67216 9.96878 12.28471 0.020145 -0.014494 -0.054097
13.56499 9.83651 0.24692 -0.020188 -0.064801 0.067281
11.80713 12.30461 14.48863 -0.055319 -0.169756 -0.041074
14.87484 13.08333 2.62249 -0.069586 -0.084763 -0.126940
14.00979 11.17645 1.34378 0.007385 -0.113529 0.003899
11.67027 13.89874 16.12561 -0.195241 -0.032113 -0.124008
12.59147 15.76287 0.21739 0.006073 -0.006616 -0.089412
11.20903 17.11802 1.39604 0.650261 0.449415 -0.155024
14.32489 0.04423 17.05025 -0.131952 0.088868 -0.066937
14.10012 16.61185 4.06659 -0.134610 -0.155617 0.043651
12.70351 1.45931 4.28257 -0.071951 -0.005822 0.347442
14.42250 4.48619 3.26428 0.178969 0.005928 0.553902
11.00142 5.81057 1.64980 0.033014 0.014534 0.031443
12.88690 7.66751 2.09840 -0.134638 0.144958 0.400568
15.10657 10.98735 13.74007 -0.086913 0.108290 -0.052609
15.73402 10.90303 16.11861 -0.068114 -0.066642 -0.047674
0.24349 7.00842 15.36700 0.029466 -0.071788 0.074670
17.05597 7.26265 12.97284 0.001111 0.123757 0.082715
10.99746 4.29806 4.14887 0.077428 0.116330 -0.036201
12.52991 3.49349 4.49684 0.109659 -0.056100 -0.007338
11.02030 2.57278 4.42790 -0.060363 -0.203430 -0.016838
10.37441 3.49929 0.84777 -0.069965 0.073951 0.173317
9.82488 4.10012 2.38180 0.202923 -0.081716 0.164729
9.85532 2.36855 2.15196 -0.067218 0.053308 -0.004294
6.66084 17.06582 16.36254 0.182489 0.074854 0.084115
2.05921 16.23158 14.73397 0.005584 0.003166 0.135663
3.73096 0.01458 13.23049 0.012814 -0.075694 0.153829
9.07337 1.30704 13.41525 -0.044553 0.062501 0.069532
8.71300 13.53396 14.03523 1.236888 -0.379426 -0.653327
9.75234 14.34782 15.13029 0.007145 0.219721 0.014969
11.24107 0.61250 11.51027 0.087772 -0.475736 0.201030
11.53578 13.63716 12.52037 0.149813 0.057728 -0.010688
15.80356 13.55048 12.01284 0.086800 0.059454 -0.153049
13.41052 13.54342 11.56998 0.142095 0.163079 0.219313
13.37407 0.67372 11.80445 0.082752 -0.172004 0.197665
15.75270 0.65349 12.35014 -0.037430 -0.013936 -0.176759
0.05626 0.48512 5.80520 0.097913 0.038100 -0.120895
17.15459 16.22054 7.59365 -0.145454 0.111719 0.045607
2.06676 1.89827 10.07032 0.040722 -0.058756 0.140263
2.35943 3.30902 8.11085 -0.031346 -0.170770 0.077274
4.27092 2.53904 4.40409 -0.000240 -0.162567 0.090426
0.46316 0.39352 4.02495 -0.079930 0.141381 -0.120079
2.24773 16.14227 2.81561 0.096808 -0.142351 -0.001299
6.58228 2.32938 16.61892 -0.375806 0.173319 0.057444
4.60447 1.90424 0.97145 -0.203558 -0.230320 0.054145
7.37318 0.11745 3.82886 -0.523502 -0.139343 -0.181001
9.15851 0.49272 2.33118 -0.101723 0.106004 0.064202
2.43586 4.65353 4.90526 -0.045487 -0.009065 0.007468
3.26007 3.78612 6.21012 0.066852 0.007627 0.011004
1.75558 4.67462 6.53504 -0.040230 -0.017276 -0.041548
16.75105 2.42851 4.36736 -0.266836 -0.057289 0.112919
0.65978 3.56965 3.61967 0.000402 0.179080 -0.000398
16.88985 4.09922 5.03588 -0.001058 0.086457 -0.023015
4.98489 10.28719 14.05510 -0.034147 -0.056223 -0.075788
2.18135 6.35917 15.49707 0.018372 -0.112552 0.046589
3.37002 6.35003 13.23102 0.079136 -0.008802 0.081079
7.31346 8.42187 11.05351 -0.115599 0.103749 -0.054141
5.39060 5.77889 13.92052 -0.153773 0.089912 0.059212
7.23003 4.12251 13.69069 -0.089930 -0.104504 0.164510
9.87362 7.21928 9.95528 -0.102288 -0.058993 0.159599
9.73383 3.72046 12.36886 -0.099582 -0.033361 0.041087
14.11581 5.63360 8.81016 0.048662 0.112794 0.008671
12.09783 6.80008 9.82126 0.038844 -0.085978 0.020301
10.69208 2.94430 11.11379 -0.065592 -0.057753 -0.020746
12.70367 1.88634 10.32066 0.096157 -0.070978 0.050255
13.58844 15.84869 9.02872 0.385496 0.249814 0.188649
12.85150 0.94465 8.77072 0.283649 -0.220112 -0.020255
16.66902 2.55145 9.43351 0.501741 -0.025803 -0.044993
16.82524 0.37037 10.69150 0.023190 0.102369 0.058694
16.72081 13.43605 7.23286 0.134796 0.027190 0.170519
1.73946 14.63584 10.45185 0.133469 -0.200109 0.033976
3.43170 15.71342 8.86316 0.208380 0.111458 -0.125932
6.06195 15.24384 3.07198 -0.012395 0.125467 -0.097298
6.52466 13.93102 4.98426 -0.026197 -0.046601 0.053098
2.84502 11.76240 4.44589 0.186810 -0.012173 -0.089522
2.36702 13.09207 2.41422 0.313512 -0.045774 0.185978
15.49857 12.92964 9.24958 0.054550 0.043893 -0.084233
14.76518 13.90984 7.95728 0.022505 -0.128983 -0.055414
14.17247 14.01329 9.59363 -0.053191 0.168875 0.114794
0.58234 16.75619 12.02703 0.321168 -0.344041 -0.100207
0.83276 14.97483 12.11400 0.243269 -0.314039 -0.244120
0.58680 15.92936 13.54032 -0.265569 -0.076769 0.222347
8.61002 15.25103 11.72498 0.069303 -0.095947 -0.191585
3.92681 14.79113 10.17818 0.136399 -0.227428 0.064924
4.92560 12.94762 11.30792 0.008615 -0.042577 0.035530
7.04977 10.88426 14.71961 0.455891 -0.001732 0.075631
5.75292 14.57946 14.27223 0.379832 0.142962 0.036111
6.93617 15.38682 16.43494 -0.167102 -0.051919 -0.008685
7.74378 10.73658 0.85090 0.159657 0.129544 -0.146024
9.45347 14.64504 0.61372 -0.093160 0.046346 0.011953
8.32219 11.58687 5.52308 0.152111 0.114673 -0.186345
8.13282 10.99404 3.18414 0.066350 -0.008961 -0.107878
9.77835 14.86594 2.19785 0.202486 0.093666 -0.156950
10.00291 15.40056 4.53762 0.119836 -0.063347 -0.053468
6.28035 11.03010 8.22179 -0.005259 0.054043 -0.126794
8.57927 11.52086 7.40224 -0.063095 0.044656 0.057753
7.30198 15.42848 6.45547 0.009418 -0.076370 -0.055893
4.92190 14.89279 6.84031 -0.074109 0.019280 -0.074926
0.77602 14.65988 5.68261 -0.006293 -0.115515 -0.469668
2.39546 11.22510 7.01495 -0.092387 0.487903 -0.131306
1.02450 10.55317 5.24378 -0.153597 0.009344 -0.031937
0.99962 8.97098 1.99859 -0.016663 -0.087237 0.120190
16.82698 10.04551 3.79999 -0.055333 -0.039922 0.035592
17.15995 13.81235 1.73591 -0.012697 -0.058435 0.065704
1.21513 12.69260 17.04705 -0.004849 -0.086889 0.095157
2.92281 0.25360 6.09692 -0.142018 0.162937 0.015792
3.36483 15.92403 5.47881 0.559707 -0.521027 -0.098368
4.04775 16.60947 7.06923 0.532364 -0.262066 0.076801
3.00370 11.71844 9.21682 0.015162 0.268034 -0.194552
1.49635 12.52002 9.58769 0.052199 0.073387 0.023646
3.00108 13.01413 10.38064 0.011107 -0.002738 -0.135635
6.61162 3.96187 8.02960 0.132107 0.006602 -0.131421
5.82144 2.21026 10.84809 0.037850 0.040715 0.038806
0.32887 4.71886 16.45589 0.347154 -0.116388 -0.330784
16.07922 6.88828 3.20598 -0.308948 0.251098 0.501148
0.50344 12.23922 14.10210 0.060957 -0.087532 -0.001890
8.88085 16.54733 9.30515 -0.007470 0.077377 -0.100880
14.29850 11.37671 11.98826 -0.017316 0.091291 0.083864
16.55583 7.53329 10.71353 0.016984 -0.108568 -0.005260
13.43345 5.51748 6.25579 -0.005955 0.020114 0.057296
4.58450 4.96694 3.91638 0.065751 -0.165413 -0.032091
8.15904 3.20567 15.46367 -0.117572 -0.507814 0.601844
10.39853 17.16902 0.86250 -0.254057 -0.048353 -0.777479
14.78741 15.50034 1.87959 0.018711 0.086902 -0.003291
16.31337 8.59745 0.09928 0.096158 -0.046988 0.086852
6.35111 15.29818 1.10742 -0.176250 0.141135 0.058493
1.71943 15.04127 0.75000 1.589836 0.276431 -0.343805
1.51580 16.55064 10.03026 0.111537 0.191041 -0.305876
4.86455 0.06554 3.06434 -0.288884 0.097403 0.079242
3.23216 11.88628 16.12386 0.172371 0.280487 -0.045358
1.76775 7.87295 0.66493 -0.519708 -0.817047 0.761655
14.53245 3.17887 8.78059 -0.126534 -0.037199 0.113200
4.98996 12.06765 6.04445 -0.032756 0.084027 0.092454
8.12297 1.20876 11.56762 -1.934133 -1.205166 -0.606032
3.98014 0.78566 9.66595 -0.457905 0.129583 -0.245205
9.24941 13.96158 6.48712 0.134663 0.067133 0.233340
16.56066 12.67704 4.00547 -0.065060 -0.032221 0.356154
9.99135 6.67234 15.51779 0.106955 0.028474 0.073251
12.02617 5.70841 13.01561 -0.281758 -0.005136 -0.080869
12.20105 10.37118 5.71950 -0.041150 0.099336 0.000086
11.03121 11.13896 7.44773 -0.043380 0.028411 0.021207
15.18808 6.01082 12.54269 -0.047186 0.047534 -0.082874
14.91362 2.60788 12.00598 0.133892 0.004869 -0.180376
4.86362 14.50414 12.56000 -0.142253 -0.010917 -0.056252
6.55262 1.67420 13.59438 0.352568 -0.229229 0.091087
4.29136 7.71244 11.34751 -0.059398 -0.035013 0.029979
5.66511 9.34878 12.10904 -0.114104 0.062600 -0.061853
6.39075 11.60760 12.38899 -0.018152 -0.382164 -0.291737
8.54655 12.08710 12.28265 -0.036502 0.155475 0.504122
14.81422 16.87488 15.11904 -0.175603 -0.194610 0.104102
16.88533 5.76168 1.31549 0.033691 -0.177957 -0.244425
13.17704 17.08693 6.38951 -0.059510 -0.006398 0.031598
15.42418 9.26899 11.85001 0.090755 0.011116 0.238270
12.60192 11.32125 16.21018 -0.058209 0.028914 0.016267
9.00104 1.53920 17.01947 -0.580534 0.153018 -0.311827
11.78126 15.69390 11.84389 -0.021141 0.187697 0.162210
4.02326 14.96952 1.34666 0.014462 0.087493 -0.257239
10.09550 5.37759 11.03445 -0.102554 0.090337 0.023509
2.07688 10.11841 17.14716 -0.032207 0.080014 0.214604
8.78003 12.63213 1.09672 0.101116 0.374416 -0.149697
5.89113 1.19774 10.92922 -0.261497 0.388053 -0.279389
-----------------------------------------------------------------------------------
total drift: 0.005068 -0.010448 0.007944
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -3214.1934647219 eV
energy without entropy= -3214.0817017342 energy(sigma->0) = -3214.15621039
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volume of typ 1: 9.7 %
volume of typ 2: 0.5 %
volume of typ 3: 0.8 %
volume of typ 4: 0.4 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 1.522 0.048 2.295
2 0.689 1.518 0.038 2.245
3 0.666 1.416 0.030 2.112
4 0.680 1.501 0.038 2.219
5 0.679 1.418 0.029 2.126
6 0.674 1.460 0.039 2.173
7 0.693 1.402 0.085 2.180
8 0.696 1.412 0.089 2.197
9 0.672 1.392 0.061 2.124
10 0.684 1.476 0.033 2.193
11 0.671 1.396 0.048 2.115
12 0.688 1.513 0.037 2.238
13 0.702 1.504 0.036 2.242
14 0.693 1.502 0.033 2.227
15 0.697 1.527 0.042 2.267
16 0.688 1.470 0.040 2.198
17 0.686 1.492 0.040 2.218
18 0.682 1.476 0.045 2.203
19 0.693 1.497 0.032 2.222
20 0.698 1.499 0.032 2.229
21 0.697 1.502 0.033 2.232
22 0.697 1.499 0.032 2.228
23 0.679 1.435 0.055 2.169
24 0.680 1.423 0.055 2.159
25 0.697 1.493 0.032 2.222
26 0.697 1.480 0.032 2.209
27 0.699 1.512 0.033 2.243
28 0.697 1.487 0.033 2.216
29 0.687 1.494 0.038 2.219
30 0.690 1.413 0.033 2.136
31 0.707 1.514 0.041 2.263
32 0.704 1.516 0.035 2.255
33 0.674 1.432 0.038 2.144
34 0.683 1.492 0.039 2.214
35 0.660 1.389 0.051 2.099
36 0.683 1.436 0.050 2.169
37 0.695 1.499 0.032 2.227
38 0.694 1.489 0.033 2.216
39 0.702 1.496 0.033 2.231
40 0.695 1.489 0.033 2.216
41 0.673 1.508 0.026 2.206
42 0.679 1.527 0.027 2.233
43 0.696 1.494 0.033 2.223
44 0.700 1.516 0.038 2.254
45 0.702 1.528 0.039 2.270
46 0.696 1.493 0.033 2.222
47 0.696 1.489 0.033 2.217
48 0.697 1.479 0.032 2.207
49 0.694 1.476 0.035 2.206
50 0.696 1.440 0.089 2.225
51 0.696 1.436 0.090 2.223
52 0.665 1.309 0.074 2.049
53 0.689 1.488 0.035 2.212
54 0.692 1.487 0.032 2.212
55 0.690 1.505 0.038 2.234
56 0.694 1.497 0.033 2.224
57 0.703 1.512 0.035 2.250
58 0.699 1.532 0.041 2.273
59 0.681 1.481 0.039 2.200
60 0.688 1.507 0.042 2.236
61 0.684 1.488 0.046 2.218
62 0.696 1.510 0.033 2.240
63 0.701 1.517 0.033 2.251
64 0.693 1.501 0.033 2.227
65 0.694 1.506 0.032 2.232
66 0.688 1.456 0.056 2.200
67 0.688 1.461 0.055 2.205
68 0.698 1.504 0.032 2.235
69 0.696 1.492 0.033 2.221
70 0.698 1.514 0.033 2.246
71 0.698 1.497 0.033 2.229
72 0.693 1.475 0.036 2.204
73 0.656 1.446 0.038 2.140
74 0.690 1.442 0.035 2.167
75 0.685 1.514 0.031 2.229
76 0.693 1.481 0.032 2.206
77 0.692 1.513 0.032 2.237
78 0.694 1.435 0.060 2.189
79 0.687 1.457 0.055 2.199
80 0.695 1.502 0.032 2.230
81 0.696 1.496 0.032 2.224
82 0.693 1.502 0.033 2.228
83 0.699 1.498 0.033 2.230
84 0.674 1.495 0.025 2.194
85 0.680 1.495 0.026 2.201
86 0.679 1.457 0.043 2.179
87 0.698 1.562 0.042 2.303
88 0.699 1.533 0.040 2.272
89 0.708 1.479 0.032 2.219
90 0.697 1.519 0.042 2.258
91 0.703 1.508 0.034 2.246
92 0.702 1.495 0.040 2.238
93 0.699 1.431 0.086 2.216
94 0.683 1.460 0.072 2.215
95 0.671 1.341 0.055 2.066
96 0.693 1.434 0.034 2.161
97 0.678 1.514 0.038 2.230
98 0.698 1.528 0.040 2.267
99 0.690 1.480 0.032 2.202
100 0.696 1.459 0.032 2.187
101 0.689 1.512 0.038 2.240
102 0.694 1.515 0.043 2.251
103 0.683 1.471 0.040 2.194
104 0.682 1.488 0.046 2.216
105 0.696 1.503 0.033 2.232
106 0.699 1.514 0.033 2.247
107 0.694 1.508 0.033 2.236
108 0.694 1.516 0.033 2.243
109 0.690 1.457 0.056 2.204
110 0.693 1.478 0.058 2.229
111 0.701 1.518 0.033 2.252
112 0.694 1.504 0.040 2.238
113 0.705 1.532 0.034 2.271
114 0.706 1.521 0.035 2.262
115 0.693 1.476 0.037 2.205
116 0.657 1.455 0.038 2.150
117 0.697 1.463 0.036 2.196
118 0.674 1.473 0.030 2.177
119 0.701 1.501 0.034 2.236
120 0.677 1.451 0.035 2.163
121 0.670 1.471 0.036 2.177
122 0.694 1.454 0.075 2.223
123 0.702 1.499 0.032 2.233
124 0.702 1.521 0.034 2.257
125 0.698 1.487 0.030 2.215
126 0.695 1.489 0.033 2.217
127 0.685 1.524 0.028 2.237
128 0.679 1.520 0.027 2.226
129 0.679 1.456 0.044 2.179
130 0.690 1.500 0.037 2.226
131 0.712 1.571 0.043 2.327
132 0.717 1.529 0.038 2.283
133 0.689 1.468 0.031 2.188
134 0.692 1.461 0.031 2.183
135 0.692 1.513 0.039 2.244
136 0.703 1.479 0.094 2.276
137 0.688 1.392 0.081 2.162
138 0.682 1.389 0.056 2.126
139 0.677 1.461 0.034 2.172
140 0.697 1.443 0.031 2.171
141 0.690 1.507 0.038 2.234
142 0.656 1.468 0.039 2.163
143 0.678 1.521 0.034 2.232
144 0.695 1.514 0.040 2.250
145 0.689 1.460 0.040 2.189
146 0.692 1.499 0.041 2.232
147 0.689 1.494 0.048 2.231
148 0.694 1.513 0.033 2.239
149 0.699 1.498 0.034 2.231
150 0.701 1.515 0.034 2.250
151 0.703 1.513 0.034 2.251
152 0.691 1.491 0.038 2.221
153 0.669 1.403 0.052 2.124
154 0.675 1.480 0.033 2.188
155 0.700 1.482 0.033 2.215
156 0.702 1.466 0.031 2.200
157 0.695 1.494 0.033 2.222
158 0.697 1.448 0.036 2.182
159 0.657 1.448 0.038 2.143
160 0.695 1.456 0.037 2.188
161 0.688 1.523 0.032 2.244
162 0.695 1.490 0.033 2.218
163 0.693 1.520 0.033 2.246
164 0.692 1.444 0.058 2.194
165 0.687 1.458 0.057 2.202
166 0.692 1.501 0.032 2.224
167 0.696 1.503 0.033 2.232
168 0.698 1.516 0.034 2.248
169 0.701 1.521 0.034 2.256
170 0.676 1.516 0.026 2.218
171 0.679 1.503 0.026 2.208
172 0.685 1.495 0.048 2.228
173 0.708 1.543 0.041 2.291
174 0.700 1.526 0.039 2.264
175 0.698 1.499 0.034 2.231
176 0.700 1.507 0.034 2.242
177 0.699 1.495 0.033 2.228
178 0.699 1.512 0.037 2.247
179 0.696 1.438 0.091 2.224
180 0.706 1.482 0.099 2.287
181 0.675 1.353 0.078 2.107
182 0.694 1.525 0.038 2.257
183 0.698 1.516 0.035 2.249
184 0.699 1.533 0.041 2.273
185 0.694 1.506 0.033 2.233
186 0.699 1.510 0.034 2.243
187 0.700 1.537 0.041 2.279
188 0.684 1.506 0.041 2.231
189 0.692 1.521 0.043 2.256
190 0.691 1.522 0.050 2.264
191 0.693 1.508 0.033 2.234
192 0.697 1.519 0.033 2.249
193 0.706 1.540 0.037 2.282
194 0.702 1.547 0.035 2.285
195 0.693 1.481 0.060 2.233
196 0.694 1.498 0.060 2.253
197 0.701 1.501 0.033 2.235
198 0.699 1.492 0.034 2.225
199 0.710 1.526 0.035 2.271
200 0.678 1.508 0.036 2.222
201 0.692 1.468 0.037 2.197
202 0.692 1.473 0.038 2.202
203 0.697 1.445 0.035 2.177
204 0.677 1.489 0.036 2.202
205 0.674 1.454 0.054 2.182
206 0.681 1.501 0.035 2.217
207 0.664 1.418 0.035 2.117
208 0.690 1.467 0.054 2.210
209 0.699 1.520 0.034 2.252
210 0.701 1.506 0.033 2.240
211 0.695 1.509 0.033 2.237
212 0.695 1.496 0.032 2.223
213 0.677 1.530 0.027 2.233
214 0.677 1.529 0.027 2.233
215 0.683 1.479 0.047 2.209
216 0.680 1.510 0.034 2.225
217 0.672 1.488 0.040 2.201
218 0.662 1.440 0.032 2.134
219 0.672 1.487 0.036 2.194
220 0.678 1.389 0.051 2.118
221 0.660 1.419 0.033 2.112
222 0.688 1.442 0.084 2.213
223 0.691 1.451 0.090 2.233
224 0.671 1.287 0.071 2.029
225 0.687 1.488 0.036 2.211
226 0.691 1.453 0.031 2.175
227 0.683 1.478 0.035 2.196
228 0.674 1.507 0.038 2.220
229 0.682 1.556 0.042 2.280
230 0.703 1.545 0.043 2.291
231 0.679 1.450 0.038 2.167
232 0.698 1.526 0.044 2.268
233 0.685 1.484 0.047 2.216
234 0.695 1.511 0.033 2.239
235 0.698 1.514 0.033 2.245
236 0.696 1.512 0.033 2.241
237 0.699 1.516 0.034 2.250
238 0.690 1.469 0.056 2.215
239 0.690 1.461 0.057 2.207
240 0.701 1.492 0.032 2.225
241 0.673 1.523 0.038 2.234
242 0.676 1.463 0.034 2.173
243 0.679 1.450 0.034 2.163
244 0.689 1.400 0.053 2.142
245 0.673 1.490 0.036 2.198
246 0.671 1.485 0.042 2.197
247 0.682 1.464 0.036 2.183
248 0.702 1.452 0.032 2.187
249 0.701 1.502 0.033 2.236
250 0.746 1.292 0.046 2.085
251 0.697 1.479 0.055 2.230
252 0.700 1.530 0.035 2.265
253 0.703 1.518 0.034 2.255
254 0.698 1.510 0.033 2.241
255 0.696 1.502 0.033 2.230
256 0.676 1.529 0.026 2.231
257 0.679 1.520 0.027 2.227
258 0.686 1.491 0.048 2.225
259 0.168 0.003 0.000 0.171
260 0.167 0.002 0.000 0.169
261 0.143 0.003 0.000 0.146
262 0.170 0.002 0.000 0.172
263 0.167 0.002 0.000 0.169
264 0.168 0.003 0.000 0.171
265 0.164 0.002 0.000 0.167
266 0.164 0.002 0.000 0.166
267 0.164 0.002 0.000 0.167
268 0.165 0.002 0.000 0.167
269 0.167 0.002 0.000 0.169
270 0.165 0.002 0.000 0.168
271 0.167 0.002 0.000 0.169
272 0.162 0.002 0.000 0.165
273 0.170 0.003 0.000 0.173
274 0.167 0.002 0.000 0.169
275 0.165 0.002 0.000 0.168
276 0.168 0.003 0.000 0.170
277 0.165 0.002 0.000 0.167
278 0.164 0.002 0.000 0.167
279 0.169 0.002 0.000 0.171
280 0.167 0.002 0.000 0.169
281 0.164 0.002 0.000 0.166
282 0.164 0.002 0.000 0.166
283 0.165 0.002 0.000 0.167
284 0.160 0.002 0.000 0.162
285 0.166 0.002 0.000 0.168
286 0.167 0.002 0.000 0.170
287 0.160 0.002 0.000 0.163
288 0.164 0.002 0.000 0.166
289 0.164 0.002 0.000 0.167
290 0.164 0.002 0.000 0.166
291 0.165 0.002 0.000 0.167
292 0.165 0.002 0.000 0.167
293 0.163 0.003 0.000 0.166
294 0.163 0.002 0.000 0.166
295 0.165 0.002 0.000 0.167
296 0.166 0.002 0.000 0.168
297 0.166 0.002 0.000 0.169
298 0.164 0.002 0.000 0.167
299 0.164 0.002 0.000 0.167
300 0.166 0.002 0.000 0.168
301 0.164 0.002 0.000 0.166
302 0.165 0.002 0.000 0.167
303 0.167 0.002 0.000 0.169
304 0.164 0.002 0.000 0.166
305 0.166 0.002 0.000 0.168
306 0.165 0.002 0.000 0.167
307 0.165 0.002 0.000 0.168
308 0.164 0.002 0.000 0.166
309 0.163 0.002 0.000 0.165
310 0.168 0.003 0.000 0.170
311 0.165 0.002 0.000 0.167
312 0.164 0.002 0.000 0.166
313 0.165 0.002 0.000 0.167
314 0.166 0.002 0.000 0.168
315 0.165 0.002 0.000 0.167
316 0.166 0.002 0.000 0.168
317 0.145 0.003 0.000 0.148
318 0.161 0.002 0.000 0.163
319 0.167 0.002 0.000 0.169
320 0.162 0.002 0.000 0.165
321 0.165 0.002 0.000 0.167
322 0.165 0.002 0.000 0.167
323 0.166 0.002 0.000 0.169
324 0.163 0.002 0.000 0.166
325 0.163 0.002 0.000 0.166
326 0.166 0.002 0.000 0.169
327 0.166 0.002 0.000 0.169
328 0.166 0.002 0.000 0.168
329 0.151 0.006 0.000 0.158
330 0.166 0.003 0.000 0.168
331 0.165 0.003 0.000 0.167
332 0.171 0.003 0.000 0.174
333 0.168 0.002 0.000 0.170
334 0.163 0.002 0.000 0.166
335 0.168 0.002 0.000 0.171
336 0.170 0.003 0.000 0.173
337 0.164 0.002 0.000 0.166
338 0.167 0.002 0.000 0.170
339 0.163 0.002 0.000 0.166
340 0.166 0.002 0.000 0.168
341 0.171 0.003 0.000 0.174
342 0.167 0.002 0.000 0.169
343 0.169 0.003 0.000 0.172
344 0.165 0.002 0.000 0.167
345 0.168 0.002 0.000 0.170
346 0.169 0.003 0.000 0.172
347 0.165 0.002 0.000 0.168
348 0.163 0.002 0.000 0.165
349 0.166 0.002 0.000 0.168
350 0.164 0.003 0.000 0.167
351 0.165 0.002 0.000 0.168
352 0.162 0.002 0.000 0.164
353 0.164 0.002 0.000 0.167
354 0.167 0.002 0.000 0.169
355 0.163 0.002 0.000 0.166
356 0.165 0.002 0.000 0.168
357 0.167 0.002 0.000 0.170
358 0.169 0.002 0.000 0.171
359 0.171 0.003 0.000 0.174
360 0.165 0.002 0.000 0.168
361 0.165 0.002 0.000 0.167
362 0.162 0.002 0.000 0.164
363 0.167 0.002 0.000 0.169
364 0.165 0.002 0.000 0.167
365 0.162 0.002 0.000 0.165
366 0.164 0.002 0.000 0.167
367 0.163 0.002 0.000 0.165
368 0.167 0.002 0.000 0.170
369 0.167 0.002 0.000 0.170
370 0.166 0.002 0.000 0.169
371 0.165 0.002 0.000 0.167
372 0.168 0.002 0.000 0.170
373 0.165 0.002 0.000 0.167
374 0.167 0.002 0.000 0.169
375 0.164 0.002 0.000 0.167
376 0.163 0.002 0.000 0.166
377 0.164 0.002 0.000 0.167
378 0.167 0.002 0.000 0.169
379 0.167 0.002 0.000 0.169
380 0.165 0.002 0.000 0.168
381 0.163 0.002 0.000 0.165
382 0.167 0.003 0.000 0.170
383 0.165 0.002 0.000 0.168
384 0.164 0.002 0.000 0.167
385 0.169 0.002 0.000 0.172
386 0.169 0.003 0.000 0.171
387 0.162 0.002 0.000 0.165
388 0.166 0.002 0.000 0.169
389 0.165 0.002 0.000 0.168
390 0.161 0.002 0.000 0.164
391 0.161 0.003 0.000 0.164
392 0.168 0.002 0.000 0.171
393 0.170 0.003 0.000 0.173
394 0.167 0.003 0.000 0.170
395 0.166 0.002 0.000 0.168
396 0.164 0.002 0.000 0.166
397 0.161 0.002 0.000 0.164
398 0.165 0.002 0.000 0.168
399 0.165 0.002 0.000 0.167
400 0.167 0.002 0.000 0.169
401 0.165 0.002 0.000 0.167
402 0.169 0.002 0.000 0.172
403 0.167 0.002 0.000 0.170
404 0.163 0.003 0.000 0.166
405 0.169 0.002 0.000 0.172
406 0.170 0.002 0.000 0.173
407 0.163 0.002 0.000 0.165
408 0.162 0.002 0.000 0.165
409 0.168 0.003 0.000 0.171
410 0.162 0.002 0.000 0.164
411 0.167 0.003 0.000 0.170
412 0.166 0.003 0.000 0.168
413 0.165 0.002 0.000 0.167
414 0.170 0.002 0.000 0.172
415 0.164 0.002 0.000 0.166
416 0.165 0.002 0.000 0.168
417 0.163 0.002 0.000 0.165
418 0.167 0.002 0.000 0.169
419 0.165 0.002 0.000 0.167
420 0.164 0.002 0.000 0.167
421 0.163 0.002 0.000 0.166
422 0.163 0.002 0.000 0.165
423 0.165 0.003 0.000 0.167
424 0.166 0.002 0.000 0.168
425 0.162 0.002 0.000 0.165
426 0.164 0.002 0.000 0.167
427 0.165 0.002 0.000 0.168
428 0.166 0.002 0.000 0.169
429 0.168 0.002 0.000 0.171
430 0.167 0.002 0.000 0.169
431 0.165 0.002 0.000 0.168
432 0.166 0.002 0.000 0.168
433 0.165 0.002 0.000 0.167
434 0.158 0.004 0.000 0.162
435 1.275 2.893 0.023 4.191
436 1.277 2.895 0.024 4.196
437 1.223 2.947 0.018 4.189
438 1.251 2.869 0.019 4.140
439 1.274 2.890 0.023 4.187
440 1.280 2.875 0.024 4.179
441 1.245 2.919 0.021 4.185
442 1.245 2.938 0.023 4.207
443 1.279 2.872 0.023 4.175
444 1.247 2.948 0.019 4.214
445 1.249 2.917 0.022 4.187
446 1.268 2.876 0.019 4.163
447 1.279 2.886 0.023 4.188
448 1.278 2.862 0.022 4.161
449 1.260 2.909 0.021 4.190
450 1.246 2.944 0.024 4.213
451 1.275 2.885 0.024 4.183
452 1.284 2.906 0.026 4.216
453 1.252 2.938 0.024 4.214
454 1.253 2.902 0.024 4.179
455 1.279 2.849 0.019 4.147
456 1.272 2.896 0.022 4.190
457 1.249 2.929 0.023 4.202
458 1.261 2.905 0.026 4.192
459 1.473 3.685 0.001 5.158
460 1.480 3.729 0.011 5.220
461 1.482 3.718 0.010 5.209
462 1.480 3.720 0.009 5.210
463 1.480 3.720 0.010 5.210
464 1.483 3.698 0.006 5.188
465 1.479 3.724 0.009 5.212
466 1.482 3.715 0.011 5.208
467 1.483 3.714 0.008 5.206
468 1.481 3.743 0.011 5.235
469 1.483 3.731 0.010 5.224
470 1.482 3.715 0.009 5.206
471 0.961 2.213 0.037 3.211
472 0.959 2.170 0.026 3.155
473 0.965 2.220 0.039 3.224
474 0.964 2.212 0.031 3.207
475 0.965 2.224 0.039 3.227
476 0.966 2.239 0.034 3.239
477 0.965 2.220 0.038 3.222
478 0.963 2.229 0.031 3.222
479 0.970 2.252 0.043 3.265
480 0.965 2.244 0.032 3.241
481 0.961 2.221 0.037 3.218
482 0.978 2.259 0.029 3.266
--------------------------------------------------
tot 266.81 524.43 11.53 802.76
total amount of memory used by VASP MPI-rank0 1179718. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 152609. kBytes
fftplans : 132868. kBytes
grid : 359604. kBytes
one-center: 1480. kBytes
wavefun : 503157. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 746.242
User time (sec): 666.473
System time (sec): 79.769
Elapsed time (sec): 746.467
Maximum memory used (kb): 1889568.
Average memory used (kb): N/A
Minor page faults: 436367
Major page faults: 0
Voluntary context switches: 11822