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 2024.06.20 21:43:07
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 Spectra, GW, quasiparticle shifts LKU-21-V4 test-6 from job 806 (compare job 815)
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 4896
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-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 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Optical Spectra, GW, quasiparticle shift
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 0.047 0.042 0.996- 70 1.64 72 1.65 79 1.67 78 1.69
2 0.256 0.088 0.424- 225 1.49 100 1.68 71 1.70 158 1.97
3 0.027 0.141 0.134- 217 1.49 129 1.65 72 1.67 207 1.86
4 0.334 0.222 0.305- 73 1.67 71 1.72 185 1.86 157 1.92
5 0.056 0.131 0.457- 76 1.66 74 1.70 186 1.89 158 1.95
6 0.222 0.078 0.920- 226 1.48 75 1.66 78 1.72 170 1.97
7 0.006 0.299 0.499- 239 1.49 76 1.66 161 1.89 187 1.90
8 0.237 0.224 0.805- 219 1.49 75 1.66 77 1.67 159 1.91
9 0.159 0.425 0.027- 220 1.51 87 1.66 188 1.85 160 1.88
10 0.216 0.319 0.376- 82 1.65 73 1.66 113 1.67 189 1.85
11 0.094 0.584 0.068- 88 1.64 81 1.72 160 1.86 12 2.21
12 0.146 0.579 0.183- 221 1.49 80 1.65 81 1.73 11 2.21
13 0.096 0.442 0.401- 84 1.64 82 1.66 83 1.66 161 1.87
14 0.285 0.376 0.923- 87 1.68 159 1.90 172 1.91 162 1.92
15 0.263 0.549 0.840- 86 1.66 85 1.68 163 1.86 162 1.91
16 0.046 0.732 0.982- 94 1.64 95 1.64 88 1.65 164 1.89
17 0.175 0.818 0.445- 224 1.49 89 1.65 122 1.66 190 1.85
18 0.039 0.893 0.110- 70 1.69 166 1.90 164 1.93 181 2.00
19 0.225 0.858 0.111- 191 1.87 208 1.88 166 1.91 165 1.92
20 0.018 0.739 0.493- 90 1.63 89 1.63 92 1.64 91 1.66
21 0.205 0.719 0.885- 127 1.64 85 1.65 94 1.66 167 1.87
22 0.021 0.843 0.647- 218 1.49 92 1.66 153 1.68 168 1.95
23 0.220 0.803 0.700- 93 1.72 192 1.87 167 1.91 168 1.97
24 0.415 0.060 0.015- 96 1.62 98 1.64 106 1.69 170 1.99
25 0.559 0.062 0.440- 233 1.50 97 1.69 177 1.91 169 1.95
26 0.436 0.187 0.147- 98 1.64 99 1.67 107 1.69 157 1.92
27 0.529 0.096 0.271- 227 1.49 99 1.68 97 1.69 209 1.86
28 0.382 0.043 0.560- 103 1.67 100 1.68 101 1.69 169 1.92
29 0.586 0.058 0.929- 234 1.48 102 1.65 137 1.67 106 1.68
30 0.343 0.199 0.658- 77 1.65 103 1.67 114 1.68 193 1.86
31 0.597 0.195 0.821- 229 1.48 104 1.63 105 1.64 102 1.65
32 0.447 0.334 0.027- 108 1.65 118 1.68 107 1.71 172 1.88
33 0.456 0.420 0.481- 241 1.49 121 1.65 112 1.68 194 1.85
34 0.565 0.577 0.232- 230 1.48 110 1.63 111 1.65 109 1.66
35 0.338 0.295 0.514- 113 1.65 114 1.66 112 1.69 195 1.87
36 0.574 0.365 0.889- 104 1.64 115 1.69 118 1.70 180 1.86
37 0.406 0.506 0.738- 231 1.49 123 1.64 117 1.66 163 1.86
38 0.581 0.516 0.773- 117 1.65 116 1.69 115 1.70 171 1.87
39 0.350 0.810 0.921- 235 1.48 127 1.65 119 1.66 173 1.87
40 0.444 0.478 0.306- 232 1.50 121 1.64 109 1.67 196 1.86
41 0.404 0.891 0.087- 96 1.65 120 1.67 173 1.88 165 1.89
42 0.568 0.838 0.107- 120 1.70 197 1.86 210 1.88 174 1.91
43 0.598 0.682 0.877- 155 1.70 216 1.88 171 1.90 175 1.98
44 0.387 0.872 0.643- 124 1.65 93 1.69 101 1.69 126 1.72
45 0.551 0.795 0.706- 125 1.72 126 1.76 198 1.86 175 1.97
46 0.753 0.017 0.005- 237 1.49 136 1.68 137 1.69 176 1.89
47 0.891 0.067 0.467- 245 1.49 131 1.67 74 1.69 199 1.86
48 0.891 0.356 0.034- 228 1.49 138 1.64 130 1.66 200 1.86
49 0.924 0.280 0.189- 236 1.48 130 1.63 128 1.64 129 1.65
50 0.732 0.141 0.529- 133 1.67 131 1.67 201 1.85 177 1.92
51 0.897 0.012 0.887- 132 1.65 136 1.66 79 1.68 183 1.91
52 0.706 0.121 0.705- 135 1.64 133 1.64 105 1.65 202 1.85
53 0.867 0.137 0.770- 134 1.63 132 1.64 135 1.65 211 1.85
54 0.733 0.327 0.967- 138 1.66 145 1.66 203 1.86 180 1.87
55 0.944 0.421 0.299- 83 1.64 139 1.64 142 1.64 128 1.64
56 0.721 0.571 0.140- 240 1.48 110 1.65 141 1.65 146 1.66
57 0.868 0.581 0.242- 140 1.64 141 1.65 139 1.67 178 1.92
58 0.793 0.416 0.384- 242 1.49 243 1.50 142 1.67 212 1.87
59 0.817 0.307 0.813- 223 1.48 134 1.64 145 1.65 179 1.87
60 0.714 0.568 0.655- 144 1.66 116 1.71 204 1.87 182 1.95
61 0.825 0.446 0.708- 144 1.66 143 1.67 179 1.86 205 1.90
62 0.736 0.701 0.005- 148 1.64 155 1.66 146 1.68 184 1.88
63 0.870 0.729 0.382- 90 1.67 147 1.68 150 1.69 178 1.91
64 0.750 0.847 0.116- 148 1.66 149 1.68 176 1.90 174 1.90
65 0.900 0.816 0.225- 149 1.67 147 1.73 206 1.87 181 1.96
66 0.733 0.712 0.514- 246 1.49 152 1.66 150 1.68 182 1.96
67 0.894 0.707 0.883- 244 1.50 95 1.65 151 1.65 184 1.90
68 0.729 0.836 0.649- 238 1.48 152 1.65 125 1.67 154 1.68
69 0.879 0.845 0.766- 151 1.65 154 1.68 153 1.69 183 1.90
70 0.052 0.974 0.061- 1 1.64 18 1.69
71 0.296 0.156 0.367- 2 1.70 4 1.72
72 0.017 0.118 0.042- 1 1.65 3 1.67
73 0.279 0.300 0.308- 10 1.66 4 1.67
74 0.978 0.093 0.498- 47 1.69 5 1.70
75 0.224 0.158 0.870- 8 1.66 6 1.66
76 0.057 0.220 0.489- 5 1.66 7 1.66
77 0.282 0.187 0.729- 30 1.65 8 1.67
78 0.133 0.063 0.959- 1 1.69 6 1.72
79 0.980 0.013 0.935- 1 1.67 51 1.68
80 0.202 0.513 0.219- 396 0.97 12 1.65
81 0.057 0.551 0.153- 11 1.72 12 1.73
82 0.179 0.405 0.373- 10 1.65 13 1.66
83 0.027 0.441 0.336- 55 1.64 13 1.66
84 0.119 0.531 0.419- 391 0.98 13 1.64
85 0.219 0.626 0.874- 21 1.65 15 1.68
86 0.201 0.503 0.786- 392 0.97 15 1.66
87 0.194 0.376 0.953- 9 1.66 14 1.68
88 0.046 0.659 0.041- 11 1.64 16 1.65
89 0.094 0.770 0.450- 20 1.63 17 1.65
90 0.945 0.750 0.437- 20 1.63 63 1.67
91 0.033 0.647 0.508- 214 1.44 20 1.66
92 0.008 0.781 0.576- 20 1.64 22 1.66
93 0.305 0.851 0.690- 44 1.69 23 1.72
94 0.129 0.733 0.940- 16 1.64 21 1.66
95 0.981 0.717 0.916- 16 1.64 67 1.65
96 0.405 0.971 0.038- 24 1.62 41 1.65
97 0.539 0.118 0.364- 25 1.69 27 1.69
98 0.430 0.113 0.090- 24 1.64 26 1.64
99 0.502 0.166 0.212- 26 1.67 27 1.68
100 0.316 0.057 0.492- 2 1.68 28 1.68
101 0.377 0.963 0.613- 44 1.69 28 1.69
102 0.611 0.142 0.898- 29 1.65 31 1.65
103 0.366 0.115 0.621- 30 1.67 28 1.67
104 0.588 0.285 0.844- 31 1.63 36 1.64
105 0.666 0.187 0.759- 31 1.64 52 1.65
106 0.498 0.065 0.967- 29 1.68 24 1.69
107 0.459 0.261 0.090- 26 1.69 32 1.71
108 0.469 0.412 0.075- 397 0.97 32 1.65
109 0.532 0.505 0.285- 34 1.66 40 1.67
110 0.636 0.556 0.177- 34 1.63 56 1.65
111 0.595 0.646 0.288- 215 1.43 34 1.65
112 0.380 0.380 0.523- 33 1.68 35 1.69
113 0.264 0.306 0.457- 35 1.65 10 1.67
114 0.304 0.258 0.594- 35 1.66 30 1.68
115 0.568 0.431 0.819- 36 1.69 38 1.70
116 0.639 0.523 0.696- 38 1.69 60 1.71
117 0.496 0.536 0.741- 38 1.65 37 1.66
118 0.500 0.344 0.947- 32 1.68 36 1.70
119 0.404 0.777 0.851- 398 0.97 39 1.66
120 0.486 0.883 0.134- 41 1.67 42 1.70
121 0.439 0.438 0.390- 40 1.64 33 1.65
122 0.250 0.768 0.473- 213 1.44 17 1.66
123 0.373 0.493 0.651- 394 0.98 37 1.64
124 0.391 0.816 0.568- 395 0.98 44 1.65
125 0.638 0.829 0.678- 68 1.67 45 1.72
126 0.472 0.854 0.689- 44 1.72 45 1.76
127 0.278 0.751 0.934- 21 1.64 39 1.65
128 0.959 0.351 0.240- 49 1.64 55 1.64
129 0.993 0.226 0.155- 49 1.65 3 1.65
130 0.877 0.316 0.118- 49 1.63 48 1.66
131 0.814 0.093 0.517- 47 1.67 50 1.67
132 0.892 0.099 0.852- 53 1.64 51 1.65
133 0.726 0.158 0.622- 52 1.64 50 1.67
134 0.854 0.228 0.781- 53 1.63 59 1.64
135 0.787 0.096 0.745- 52 1.64 53 1.65
136 0.818 0.997 0.937- 51 1.66 46 1.68
137 0.661 0.026 0.978- 29 1.67 46 1.69
138 0.807 0.377 1.000- 48 1.64 54 1.66
139 0.902 0.494 0.257- 55 1.64 57 1.67
140 0.913 0.609 0.165- 370 0.99 57 1.64
141 0.778 0.584 0.214- 56 1.65 57 1.65
142 0.884 0.395 0.366- 55 1.64 58 1.67
143 0.839 0.493 0.789- 393 0.97 61 1.67
144 0.781 0.502 0.646- 61 1.66 60 1.66
145 0.760 0.289 0.885- 59 1.65 54 1.66
146 0.717 0.641 0.076- 56 1.66 62 1.68
147 0.867 0.799 0.316- 63 1.68 65 1.73
148 0.744 0.786 0.044- 62 1.64 64 1.66
149 0.822 0.816 0.171- 65 1.67 64 1.68
150 0.799 0.722 0.445- 66 1.68 63 1.69
151 0.870 0.784 0.837- 69 1.65 67 1.65
152 0.751 0.768 0.588- 68 1.65 66 1.66
153 0.957 0.822 0.714- 22 1.68 69 1.69
154 0.798 0.838 0.715- 68 1.68 69 1.68
155 0.667 0.703 0.940- 62 1.66 43 1.70
156 0.919 0.374 0.602- 205 1.44 187 1.44
157 0.340 0.192 0.200- 275 1.10 247 1.10 4 1.92 26 1.92
158 0.160 0.099 0.481- 248 1.11 276 1.11 5 1.95 2 1.97
159 0.292 0.313 0.835- 277 1.11 249 1.11 14 1.90 8 1.91
160 0.098 0.507 0.995- 250 1.10 278 1.10 11 1.86 9 1.88
161 0.063 0.390 0.488- 279 1.11 251 1.11 13 1.87 7 1.89
162 0.307 0.483 0.914- 252 1.10 280 1.11 15 1.91 14 1.92
163 0.342 0.582 0.777- 281 1.10 253 1.10 15 1.86 37 1.86
164 0.011 0.821 0.032- 254 1.11 282 1.11 16 1.89 18 1.93
165 0.319 0.895 0.154- 255 1.10 283 1.10 41 1.89 19 1.92
166 0.133 0.882 0.163- 284 1.10 256 1.11 18 1.90 19 1.91
167 0.188 0.783 0.802- 285 1.11 257 1.11 21 1.87 23 1.91
168 0.129 0.860 0.669- 258 1.11 286 1.11 22 1.95 23 1.97
169 0.476 0.028 0.506- 259 1.11 287 1.11 28 1.92 25 1.95
170 0.309 0.092 0.989- 260 1.11 288 1.11 6 1.97 24 1.99
171 0.625 0.583 0.844- 261 1.10 289 1.11 38 1.87 43 1.90
172 0.344 0.329 0.001- 290 1.11 262 1.11 32 1.88 14 1.91
173 0.401 0.813 0.014- 291 1.10 263 1.10 39 1.87 41 1.88
174 0.656 0.857 0.168- 264 1.10 292 1.10 64 1.90 42 1.91
175 0.578 0.772 0.812- 293 1.10 265 1.11 45 1.97 43 1.98
176 0.776 0.947 0.083- 266 1.11 294 1.11 46 1.89 64 1.90
177 0.636 0.092 0.511- 267 1.11 295 1.11 25 1.91 50 1.92
178 0.882 0.631 0.337- 296 1.11 268 1.11 63 1.91 57 1.92
179 0.770 0.360 0.734- 269 1.10 297 1.10 61 1.86 59 1.87
180 0.655 0.397 0.950- 270 1.10 298 1.10 36 1.86 54 1.87
181 0.958 0.904 0.189- 299 1.10 271 1.11 65 1.96 18 2.00
182 0.706 0.610 0.552- 272 1.11 300 1.11 60 1.95 66 1.96
183 0.896 0.947 0.800- 301 1.11 273 1.11 69 1.90 51 1.91
184 0.829 0.671 0.962- 274 1.11 302 1.11 62 1.88 67 1.90
185 0.429 0.263 0.328- 304 1.09 303 1.09 305 1.10 4 1.86
186 0.037 0.110 0.353- 307 1.10 306 1.10 308 1.10 5 1.89
187 0.967 0.307 0.600- 309 1.10 310 1.11 156 1.44 7 1.90
188 0.110 0.359 0.094- 313 1.10 312 1.10 311 1.10 9 1.85
189 0.137 0.257 0.346- 316 1.09 315 1.09 314 1.10 10 1.85
190 0.188 0.851 0.346- 317 1.10 319 1.10 318 1.10 17 1.85
191 0.215 0.904 0.016- 321 1.09 320 1.10 322 1.10 19 1.87
192 0.227 0.711 0.647- 325 1.10 323 1.10 324 1.10 23 1.87
193 0.429 0.247 0.696- 328 1.10 326 1.10 327 1.10 30 1.86
194 0.488 0.510 0.526- 329 1.10 330 1.10 331 1.10 33 1.85
195 0.418 0.228 0.491- 332 1.09 334 1.09 333 1.10 35 1.87
196 0.375 0.559 0.304- 336 1.10 335 1.10 337 1.10 40 1.86
197 0.548 0.735 0.123- 339 1.10 340 1.10 338 1.10 42 1.86
198 0.529 0.711 0.645- 343 1.10 341 1.10 342 1.10 45 1.86
199 0.889 0.961 0.463- 344 1.10 345 1.10 346 1.10 47 1.86
200 0.946 0.290 0.972- 348 1.10 347 1.10 349 1.10 48 1.86
201 0.740 0.232 0.477- 351 1.10 350 1.10 352 1.10 50 1.85
202 0.642 0.038 0.701- 355 1.10 354 1.10 353 1.10 52 1.85
203 0.705 0.252 0.036- 356 1.10 358 1.10 357 1.10 54 1.86
204 0.749 0.645 0.719- 359 1.10 361 1.10 360 1.10 60 1.87
205 0.923 0.417 0.671- 362 1.11 363 1.11 156 1.44 61 1.90
206 0.981 0.746 0.219- 366 1.09 364 1.10 365 1.10 65 1.87
207 0.131 0.140 0.156- 369 1.10 368 1.10 367 1.10 3 1.86
208 0.232 0.752 0.115- 371 1.10 372 1.10 222 1.10 19 1.88
209 0.458 0.018 0.267- 374 1.10 375 1.10 373 1.10 27 1.86
210 0.585 0.865 0.005- 377 1.09 378 1.10 376 1.10 42 1.88
211 0.942 0.121 0.697- 380 1.10 379 1.10 381 1.10 53 1.85
212 0.727 0.371 0.313- 383 1.10 382 1.10 384 1.10 58 1.87
213 0.273 0.698 0.437- 387 1.10 385 1.10 386 1.10 122 1.44
214 0.994 0.604 0.565- 388 1.10 389 1.10 390 1.10 91 1.44
215 0.550 0.681 0.347- 400 1.10 401 1.10 399 1.10 111 1.43
216 0.510 0.657 0.934- 402 1.09 404 1.10 403 1.10 43 1.88
217 0.983 0.084 0.180- 3 1.49
218 0.997 0.919 0.617- 22 1.49
219 0.160 0.247 0.779- 8 1.49
220 0.226 0.458 0.069- 9 1.51
221 0.142 0.638 0.243- 12 1.49
222 0.246 0.734 0.174- 208 1.10
223 0.883 0.353 0.842- 59 1.48
224 0.173 0.883 0.499- 17 1.49
225 0.245 0.023 0.371- 2 1.49
226 0.231 0.012 0.867- 6 1.48
227 0.607 0.074 0.244- 27 1.49
228 0.931 0.430 0.045- 48 1.49
229 0.526 0.167 0.787- 31 1.48
230 0.500 0.600 0.184- 34 1.48
231 0.404 0.433 0.781- 37 1.49
232 0.423 0.419 0.248- 40 1.50
233 0.585 0.988 0.406- 25 1.50
234 0.576 0.003 0.866- 29 1.48
235 0.325 0.884 0.889- 39 1.48
236 0.873 0.234 0.237- 49 1.48
237 0.774 0.094 0.035- 46 1.49
238 0.734 0.910 0.610- 68 1.48
239 0.942 0.295 0.444- 7 1.49
240 0.743 0.501 0.099- 56 1.48
241 0.519 0.363 0.483- 33 1.49
242 0.777 0.391 0.463- 58 1.49
243 0.781 0.500 0.382- 58 1.50
244 0.900 0.645 0.825- 67 1.50
245 0.880 0.103 0.391- 47 1.49
246 0.662 0.742 0.478- 66 1.49
247 0.301 0.230 0.170- 157 1.10
248 0.175 0.131 0.533- 158 1.11
249 0.282 0.350 0.785- 159 1.11
250 0.122 0.532 0.943- 160 1.10
251 0.023 0.430 0.517- 161 1.11
252 0.369 0.489 0.908- 162 1.10
253 0.375 0.624 0.809- 163 1.10
254 0.999 0.860 0.983- 164 1.11
255 0.332 0.862 0.205- 165 1.10
256 0.138 0.937 0.193- 166 1.11
257 0.186 0.839 0.831- 167 1.11
258 0.142 0.889 0.614- 168 1.11
259 0.511 0.999 0.549- 169 1.11
260 0.311 0.155 0.992- 170 1.11
261 0.686 0.581 0.832- 171 1.10
262 0.316 0.345 0.055- 172 1.11
263 0.389 0.759 0.043- 173 1.10
264 0.653 0.818 0.216- 174 1.10
265 0.631 0.805 0.818- 175 1.11
266 0.839 0.947 0.076- 176 1.11
267 0.603 0.127 0.552- 177 1.11
268 0.942 0.616 0.350- 178 1.11
269 0.711 0.377 0.751- 179 1.10
270 0.681 0.447 0.924- 180 1.10
271 0.990 0.928 0.237- 181 1.11
272 0.734 0.567 0.516- 182 1.11
273 0.853 0.978 0.766- 183 1.11
274 0.867 0.665 0.012- 184 1.11
275 0.317 0.134 0.192- 157 1.10
276 0.158 0.039 0.500- 158 1.11
277 0.353 0.299 0.832- 159 1.11
278 0.039 0.488 0.983- 160 1.10
279 0.112 0.386 0.527- 161 1.11
280 0.294 0.504 0.972- 162 1.11
281 0.318 0.612 0.727- 163 1.10
282 0.954 0.801 0.049- 164 1.11
283 0.314 0.955 0.172- 165 1.10
284 0.124 0.839 0.208- 166 1.10
285 0.127 0.772 0.789- 167 1.11
286 0.125 0.908 0.709- 168 1.11
287 0.454 0.979 0.471- 169 1.11
288 0.288 0.075 0.047- 170 1.11
289 0.619 0.554 0.899- 171 1.11
290 0.330 0.268 0.994- 172 1.11
291 0.462 0.809 0.997- 173 1.10
292 0.656 0.915 0.191- 174 1.10
293 0.536 0.803 0.848- 175 1.10
294 0.766 0.980 0.135- 176 1.11
295 0.641 0.037 0.541- 177 1.11
296 0.850 0.593 0.376- 178 1.11
297 0.764 0.323 0.684- 179 1.10
298 0.632 0.415 0.006- 180 1.10
299 0.920 0.950 0.170- 181 1.10
300 0.646 0.608 0.534- 182 1.11
301 0.951 0.961 0.772- 183 1.11
302 0.819 0.611 0.944- 184 1.11
303 0.422 0.310 0.368- 185 1.09
304 0.474 0.225 0.346- 185 1.09
305 0.446 0.289 0.274- 185 1.10
306 0.999 0.152 0.327- 186 1.10
307 0.089 0.107 0.319- 186 1.10
308 0.009 0.055 0.350- 186 1.10
309 0.934 0.256 0.617- 187 1.10
310 0.015 0.312 0.640- 187 1.11
311 0.152 0.320 0.120- 188 1.10
312 0.082 0.391 0.141- 188 1.10
313 0.067 0.324 0.065- 188 1.10
314 0.133 0.269 0.284- 189 1.10
315 0.151 0.197 0.352- 189 1.09
316 0.081 0.269 0.370- 189 1.09
317 0.140 0.886 0.328- 190 1.10
318 0.240 0.884 0.340- 190 1.10
319 0.191 0.802 0.306- 190 1.10
320 0.192 0.962 0.027- 191 1.10
321 0.268 0.911 0.984- 191 1.09
322 0.173 0.875 0.979- 191 1.10
323 0.285 0.689 0.648- 192 1.10
324 0.188 0.669 0.673- 192 1.10
325 0.211 0.718 0.587- 192 1.10
326 0.480 0.239 0.660- 193 1.10
327 0.418 0.309 0.699- 193 1.10
328 0.443 0.227 0.753- 193 1.10
329 0.511 0.502 0.583- 194 1.10
330 0.442 0.553 0.529- 194 1.10
331 0.534 0.533 0.489- 194 1.10
332 0.465 0.256 0.461- 195 1.09
333 0.441 0.209 0.545- 195 1.10
334 0.401 0.178 0.459- 195 1.09
335 0.390 0.602 0.347- 196 1.10
336 0.375 0.587 0.248- 196 1.10
337 0.317 0.538 0.315- 196 1.10
338 0.537 0.728 0.184- 197 1.10
339 0.498 0.714 0.092- 197 1.10
340 0.596 0.699 0.108- 197 1.10
341 0.475 0.685 0.663- 198 1.10
342 0.524 0.728 0.585- 198 1.10
343 0.573 0.667 0.650- 198 1.10
344 0.835 0.940 0.438- 199 1.10
345 0.936 0.939 0.427- 199 1.10
346 0.895 0.936 0.520- 199 1.10
347 0.972 0.319 0.923- 200 1.10
348 0.992 0.261 0.004- 200 1.10
349 0.910 0.244 0.950- 200 1.10
350 0.688 0.266 0.483- 201 1.10
351 0.788 0.266 0.499- 201 1.10
352 0.749 0.222 0.416- 201 1.10
353 0.637 0.011 0.758- 202 1.10
354 0.584 0.054 0.683- 202 1.10
355 0.663 0.993 0.662- 202 1.10
356 0.753 0.213 0.049- 203 1.10
357 0.688 0.279 0.090- 203 1.10
358 0.657 0.218 0.015- 203 1.10
359 0.769 0.623 0.774- 204 1.10
360 0.797 0.674 0.691- 204 1.10
361 0.706 0.689 0.730- 204 1.10
362 0.948 0.383 0.717- 205 1.11
363 0.961 0.467 0.663- 205 1.11
364 1.000 0.734 0.161- 206 1.10
365 0.027 0.778 0.248- 206 1.10
366 0.974 0.692 0.249- 206 1.09
367 0.154 0.082 0.151- 207 1.10
368 0.162 0.176 0.115- 207 1.10
369 0.144 0.161 0.213- 207 1.10
370 0.965 0.589 0.161- 140 0.99
371 0.275 0.728 0.076- 208 1.10
372 0.178 0.725 0.100- 208 1.10
373 0.402 0.037 0.289- 209 1.10
374 0.451 0.997 0.209- 209 1.10
375 0.477 0.970 0.302- 209 1.10
376 0.543 0.907 0.984- 210 1.10
377 0.642 0.891 0.996- 210 1.09
378 0.583 0.815 0.968- 210 1.10
379 0.957 0.060 0.692- 211 1.10
380 0.923 0.139 0.641- 211 1.10
381 0.994 0.152 0.712- 211 1.10
382 0.739 0.392 0.255- 212 1.10
383 0.733 0.308 0.312- 212 1.10
384 0.668 0.385 0.327- 212 1.10
385 0.228 0.655 0.440- 213 1.10
386 0.289 0.708 0.377- 213 1.10
387 0.324 0.677 0.468- 213 1.10
388 0.032 0.558 0.585- 214 1.10
389 0.979 0.640 0.614- 214 1.10
390 0.942 0.578 0.542- 214 1.10
391 0.084 0.566 0.443- 84 0.98
392 0.167 0.467 0.812- 86 0.97
393 0.870 0.539 0.789- 143 0.97
394 0.378 0.446 0.622- 123 0.98
395 0.344 0.808 0.539- 124 0.98
396 0.218 0.473 0.185- 80 0.97
397 0.462 0.409 0.130- 108 0.97
398 0.433 0.731 0.862- 119 0.97
399 0.498 0.707 0.323- 215 1.10
400 0.585 0.726 0.373- 215 1.10
401 0.534 0.639 0.391- 215 1.10
402 0.483 0.704 0.965- 216 1.09
403 0.468 0.629 0.897- 216 1.10
404 0.527 0.615 0.977- 216 1.10
LATTYP: Found a simple cubic cell.
ALAT = 17.5600000000
Lattice vectors:
A1 = ( 17.5600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.5600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.5600000000)
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 : 5414.6892
direct lattice vectors reciprocal lattice vectors
17.560000000 0.000000000 0.000000000 0.056947608 0.000000000 0.000000000
0.000000000 17.560000000 0.000000000 0.000000000 0.056947608 0.000000000
0.000000000 0.000000000 17.560000000 0.000000000 0.000000000 0.056947608
length of vectors
17.560000000 17.560000000 17.560000000 0.056947608 0.056947608 0.056947608
position of ions in fractional coordinates (direct lattice)
0.046581930 0.041737100 0.996283710
0.256217260 0.088134080 0.424413240
0.027076890 0.140610350 0.134251920
0.333614890 0.221702040 0.305209070
0.056338250 0.131295780 0.456924970
0.221698950 0.077594280 0.920436110
0.006198550 0.299371900 0.498758520
0.237026220 0.224189410 0.804594750
0.158945270 0.424538760 0.027165200
0.216455600 0.319202670 0.375788570
0.093932930 0.583590850 0.068335690
0.146217160 0.578951420 0.182708160
0.095928420 0.441553520 0.401133570
0.284515700 0.375977300 0.922748470
0.263468460 0.549160170 0.839587500
0.046140980 0.732424320 0.981652660
0.174578440 0.818418640 0.444884830
0.039294220 0.892519710 0.109907350
0.225311750 0.858280040 0.111423660
0.018144800 0.738821760 0.493322090
0.205355100 0.718733230 0.885436140
0.021234850 0.842577500 0.646592590
0.220268870 0.803075670 0.700437900
0.415106850 0.060106040 0.014529260
0.558674080 0.062460840 0.440303560
0.435977920 0.187106500 0.146684220
0.529213840 0.096166150 0.270759990
0.381927480 0.043416660 0.559836190
0.585676240 0.057583960 0.929296100
0.342721080 0.198558520 0.658239290
0.596774460 0.195427230 0.821414310
0.447463970 0.334323260 0.026706150
0.456103540 0.420262360 0.480591590
0.564616660 0.576856400 0.232435340
0.337822340 0.294536840 0.514038640
0.574063820 0.365470190 0.889102390
0.405788250 0.506094110 0.737709350
0.581300300 0.515570900 0.772860130
0.349833750 0.809944150 0.920888930
0.443546850 0.478450190 0.305846770
0.403651950 0.891172480 0.086770640
0.567562270 0.838314120 0.107065040
0.597771990 0.681917060 0.876619890
0.386876840 0.871965750 0.643082860
0.550669210 0.795070240 0.705644460
0.753315250 0.017414360 0.004541190
0.890617370 0.066584930 0.466958730
0.891016430 0.356340410 0.033756890
0.924384210 0.280376780 0.188917860
0.732421580 0.140556990 0.528623480
0.896734850 0.011814610 0.886935020
0.705953050 0.121302790 0.705269700
0.867434940 0.136820550 0.770159080
0.733283970 0.327201200 0.966964540
0.943700200 0.421444150 0.299393860
0.721009940 0.571082710 0.140008440
0.867728720 0.580639350 0.241543540
0.792742590 0.415678200 0.383783120
0.817418460 0.307231650 0.813309300
0.714230730 0.568241680 0.654682590
0.825362880 0.446301390 0.707908050
0.736055050 0.701335300 0.004894870
0.870479230 0.729347220 0.381816830
0.750271040 0.847115440 0.115793750
0.900088610 0.815699080 0.224942410
0.732843200 0.712092210 0.514417020
0.893958690 0.706514470 0.883099910
0.729024760 0.836301210 0.649371080
0.879100390 0.845163290 0.765959630
0.052333970 0.974262050 0.060979130
0.295597750 0.156117380 0.367438640
0.017033080 0.118439010 0.042359700
0.278844990 0.299553020 0.307850180
0.977592710 0.092910520 0.498338050
0.224115550 0.157789370 0.870424770
0.056808980 0.219933360 0.489318730
0.281694910 0.187314020 0.729083780
0.132787640 0.063162230 0.959241990
0.979508930 0.012895820 0.935422990
0.201885230 0.512927270 0.219086400
0.056619840 0.550927220 0.153074530
0.178555670 0.405054830 0.372530330
0.027294240 0.440972300 0.335813840
0.118955480 0.530625550 0.418655440
0.218525400 0.626185500 0.874145480
0.200613360 0.502641460 0.786174540
0.193844990 0.376457980 0.953383330
0.046250220 0.659118790 0.040551510
0.094389030 0.770110030 0.450353720
0.945194930 0.749914870 0.436980000
0.033154380 0.646772160 0.507831070
0.008298720 0.780557440 0.576251650
0.305110240 0.851009030 0.689501070
0.129494360 0.732587530 0.939977430
0.981057570 0.716741230 0.916162990
0.405367790 0.971226460 0.037754950
0.539257460 0.117989390 0.364148930
0.429942010 0.112984990 0.090002890
0.502171320 0.166394950 0.211723100
0.316406500 0.056721090 0.491547360
0.377422350 0.962853960 0.612529810
0.610869480 0.142261210 0.897545600
0.366288760 0.114747970 0.620531770
0.587915130 0.284830130 0.843805560
0.665635490 0.187411900 0.758948800
0.498472240 0.065471070 0.967213640
0.459243400 0.261068710 0.089925620
0.469313120 0.411923700 0.075364960
0.532226420 0.505373650 0.284957250
0.636031960 0.555715260 0.176987790
0.594676420 0.645747810 0.288425800
0.380139300 0.380388260 0.523407080
0.263659650 0.306108020 0.457195660
0.303822370 0.257821960 0.594362710
0.568150620 0.431315070 0.818933700
0.638536150 0.522915890 0.695914680
0.495546790 0.536079630 0.740990780
0.499907360 0.344413460 0.947400080
0.404039560 0.777350290 0.850768590
0.486059180 0.882936890 0.133521040
0.439039850 0.438099720 0.390021030
0.249690170 0.768189540 0.473146770
0.372606550 0.492891260 0.651323110
0.391360750 0.816196860 0.567503170
0.638419130 0.828543930 0.677635380
0.471627170 0.854246580 0.688533170
0.278106460 0.750915380 0.934248690
0.958929650 0.350568780 0.240094050
0.992730320 0.225820540 0.154834080
0.876933120 0.316147350 0.117873100
0.814263570 0.093089460 0.517212380
0.892386080 0.098749840 0.851979360
0.725519480 0.158153040 0.621578400
0.854443040 0.227946730 0.780804670
0.786574290 0.096023890 0.745074290
0.818086450 0.997484740 0.937260050
0.661266960 0.026492810 0.978438970
0.806542430 0.376849840 0.999503220
0.902076870 0.493620550 0.257445770
0.912774150 0.609439210 0.165186140
0.777837810 0.584237250 0.213834770
0.883598260 0.395251360 0.365825880
0.838812930 0.493335710 0.789420120
0.781450310 0.502312320 0.645968890
0.759615870 0.289019690 0.884816220
0.717155030 0.640574720 0.076184590
0.867368820 0.798863190 0.316073910
0.743648080 0.785941690 0.044175830
0.821522070 0.815796170 0.171411990
0.798827840 0.721748730 0.445434420
0.869725160 0.784417970 0.836786320
0.751326660 0.768357820 0.588231590
0.956906780 0.821915210 0.714468100
0.798040190 0.838370240 0.715356580
0.667379270 0.703282160 0.940100630
0.919043220 0.373655210 0.601965990
0.340403200 0.191728590 0.200141580
0.159992750 0.099224120 0.480980440
0.291838090 0.313022390 0.834892570
0.097984250 0.506798940 0.995117280
0.062526110 0.390254650 0.488330660
0.306560050 0.482715700 0.913838430
0.342240660 0.581816460 0.776516570
0.011093830 0.821065910 0.031624990
0.319148300 0.894951720 0.153598390
0.132600460 0.881753160 0.163215080
0.187986700 0.783122010 0.802139610
0.128911790 0.860210260 0.668625930
0.475773350 0.027646490 0.505796870
0.309008350 0.091828910 0.989327100
0.624693810 0.582530740 0.843712240
0.343612630 0.328949550 0.000797830
0.401465510 0.812835890 0.013894090
0.655756510 0.857065130 0.167508710
0.577656540 0.772094140 0.812184910
0.775944120 0.946712970 0.082696950
0.635818620 0.092396420 0.510696110
0.882359790 0.630885720 0.337376980
0.769516350 0.360216880 0.734176480
0.654593110 0.396681230 0.950161570
0.958115260 0.903844100 0.188809640
0.706172090 0.610416840 0.552104010
0.896036000 0.946718720 0.799567150
0.829204300 0.670748190 0.961723140
0.428539740 0.262872610 0.327729250
0.037114350 0.110361120 0.353405000
0.966977250 0.306951060 0.599563290
0.110462220 0.359143020 0.094419790
0.137109540 0.257145420 0.345537210
0.187666710 0.850523370 0.345522170
0.214683230 0.904172270 0.015884950
0.226619340 0.711314520 0.646782230
0.428842090 0.247398430 0.695671130
0.487510820 0.510489690 0.525633960
0.418002500 0.228488020 0.490612240
0.375312200 0.559386660 0.303641550
0.547681630 0.735276060 0.122505310
0.529184670 0.710743640 0.645366580
0.888884850 0.960806910 0.462512600
0.946043120 0.289732240 0.972028150
0.740090940 0.232112270 0.477003350
0.641796440 0.037505600 0.700973500
0.705270190 0.252342960 0.036178660
0.749254680 0.645122990 0.719178270
0.922797450 0.417185460 0.671115250
0.980691150 0.746186070 0.218941450
0.131023030 0.139918900 0.155711330
0.232370850 0.751686310 0.114914820
0.457933640 0.017996740 0.266935240
0.585254850 0.865449730 0.004834000
0.942094060 0.120529630 0.697441870
0.727483860 0.370588090 0.312928610
0.273384750 0.698448800 0.437117130
0.993914980 0.603770460 0.565208200
0.550221110 0.680770610 0.346636180
0.510355990 0.657268510 0.933815350
0.982928390 0.084411790 0.179857480
0.997381950 0.918633130 0.617047940
0.159618790 0.246975760 0.778747560
0.225915110 0.458469320 0.069262900
0.142097440 0.638033320 0.243143440
0.246362430 0.734263550 0.173597680
0.882508160 0.352739120 0.842065520
0.172771850 0.883166560 0.499419560
0.245385240 0.023387520 0.370595710
0.230793250 0.012448690 0.867387800
0.606543380 0.073889960 0.243837300
0.930928620 0.430379150 0.045070410
0.525900900 0.166636850 0.786718770
0.499517450 0.599887760 0.184076700
0.403650110 0.433026250 0.780891210
0.422717960 0.419339460 0.248196550
0.584573450 0.988461980 0.406353420
0.575905000 0.002533130 0.866406570
0.325274550 0.884329160 0.889275810
0.872924370 0.233545990 0.236535370
0.773929690 0.093733430 0.034611560
0.733709140 0.910370230 0.609625450
0.941929640 0.295304110 0.443811150
0.743434670 0.501020290 0.099216130
0.519060100 0.363362390 0.483239270
0.777428080 0.390808280 0.463198290
0.781010390 0.500042060 0.381552080
0.899874400 0.644595630 0.824723160
0.879941910 0.103046530 0.390882540
0.662244100 0.741636890 0.477903490
0.300714720 0.229949900 0.169804510
0.174907800 0.131264280 0.533100540
0.282030370 0.350080160 0.784709110
0.121519070 0.532041650 0.942633040
0.022768660 0.430260570 0.516768330
0.368852320 0.489427380 0.908078390
0.375364160 0.624138040 0.808822960
0.999151300 0.859726590 0.983225340
0.332495620 0.861995200 0.205417550
0.138120280 0.936861480 0.193242150
0.186199120 0.839176530 0.831227490
0.142449770 0.888853550 0.613979530
0.511388100 0.998534120 0.549096930
0.311426890 0.154674900 0.992374580
0.686103550 0.580722510 0.831730120
0.315567110 0.344700470 0.055067360
0.388602880 0.758851080 0.043206730
0.653418240 0.817638410 0.216397550
0.631134190 0.804804700 0.818134370
0.838629170 0.946541670 0.076221930
0.603030790 0.127444270 0.551788550
0.942493690 0.616449550 0.350118070
0.711450170 0.376624160 0.751259640
0.681440970 0.446897570 0.923828810
0.990493320 0.927979120 0.237236460
0.734334540 0.567265720 0.515889120
0.853076210 0.978240070 0.765646660
0.867088210 0.665048940 0.011890310
0.316839670 0.134092130 0.191527280
0.157767730 0.038860470 0.499764800
0.353093170 0.298556410 0.831824220
0.039293660 0.487869940 0.982735820
0.112124100 0.386192660 0.526942320
0.294061670 0.504166380 0.971749210
0.317681020 0.611801800 0.727241850
0.953704730 0.800844030 0.048553290
0.313714060 0.954843930 0.171959630
0.124331270 0.838906850 0.208083810
0.127152910 0.772307810 0.789048620
0.125136990 0.908336940 0.709480200
0.454419480 0.978905430 0.471465180
0.288486940 0.075274890 0.046773170
0.618820040 0.553810530 0.899431840
0.330461110 0.267767890 0.993717020
0.461727170 0.809174790 0.997025240
0.655503490 0.915168190 0.191487240
0.536393480 0.803309480 0.847940770
0.766003550 0.980486530 0.135152870
0.640653310 0.036900900 0.540548080
0.849782240 0.593448200 0.376217430
0.763713820 0.322988450 0.683992240
0.632352830 0.414974320 0.005962730
0.919824060 0.950126780 0.170462920
0.645740670 0.608472580 0.534278130
0.950717530 0.961285990 0.771919500
0.819054890 0.610921060 0.944193540
0.422040830 0.309722590 0.367996540
0.474041500 0.224934280 0.346269350
0.446379420 0.289227960 0.273722130
0.998694630 0.151946100 0.326745580
0.089178510 0.106859120 0.319184040
0.008738120 0.054554060 0.349781960
0.933997760 0.256498490 0.617144020
0.015187360 0.312488600 0.639809610
0.151972610 0.319979190 0.120260380
0.082038040 0.390617290 0.140518520
0.067471540 0.324446010 0.065366490
0.133004290 0.269179150 0.284096710
0.150689700 0.196876900 0.352174560
0.081366580 0.268939840 0.370121560
0.139724940 0.886449160 0.327559260
0.240146810 0.884194680 0.339705890
0.190972260 0.801750470 0.306400680
0.192400050 0.961528000 0.026694270
0.267852910 0.910972440 0.984088540
0.173188170 0.874853450 0.979421460
0.284900850 0.688525670 0.647838660
0.188401420 0.668835640 0.672609100
0.210740250 0.718080620 0.586811040
0.479805630 0.239014060 0.660361560
0.417907910 0.308977800 0.699310610
0.442606210 0.227294890 0.753074330
0.511086850 0.502429170 0.582964630
0.442175270 0.553405460 0.529202710
0.533533380 0.532549320 0.489011210
0.464917840 0.256052220 0.460671330
0.441417780 0.209332320 0.545317930
0.401325310 0.177764230 0.458612840
0.390080300 0.602188870 0.346981490
0.374639740 0.587453190 0.247640790
0.317398920 0.538447910 0.315344440
0.536928100 0.728464630 0.183783080
0.497578150 0.713974290 0.092030820
0.596424820 0.698977880 0.107943720
0.474819440 0.684949700 0.662596060
0.523728140 0.727952950 0.585408520
0.573454020 0.666898440 0.650419770
0.835024540 0.940342740 0.437921890
0.935674040 0.938505320 0.427308120
0.894763810 0.935984540 0.519747790
0.971598120 0.319373140 0.923227390
0.991654100 0.261463780 0.004027730
0.909528630 0.244036640 0.949551390
0.687880510 0.266188550 0.483017130
0.788078840 0.266000500 0.498576920
0.749474540 0.221776640 0.415924150
0.636990660 0.011317060 0.757670690
0.584057420 0.053686950 0.682869700
0.662834680 0.993470660 0.661963710
0.752665100 0.213430970 0.048564660
0.687834960 0.279140890 0.090103550
0.657468230 0.218219990 0.014585990
0.769454730 0.623063370 0.773916740
0.797169280 0.673829200 0.690957240
0.705598380 0.688509760 0.730463680
0.948492340 0.382943740 0.717436210
0.960820940 0.467081820 0.663347900
0.999512650 0.734073470 0.160659780
0.026618860 0.777734030 0.248120490
0.973845070 0.692253500 0.248599410
0.153621010 0.081685750 0.150607270
0.161548520 0.175951120 0.114528300
0.143501110 0.161050630 0.213154570
0.965051650 0.588588540 0.161055440
0.275210040 0.727604210 0.076453200
0.177745120 0.725134750 0.100216300
0.402402210 0.037109050 0.288933900
0.450691900 0.997013400 0.208607960
0.476925480 0.969624060 0.302002510
0.542909110 0.906630600 0.984256190
0.641589210 0.890572810 0.996226070
0.583060030 0.815048860 0.968096450
0.956657110 0.059910590 0.692458920
0.923027710 0.139120220 0.640885070
0.994394500 0.151832300 0.711880170
0.739165520 0.392424600 0.255353390
0.733311130 0.308286230 0.311814220
0.667888200 0.384504390 0.326701740
0.228381650 0.654853820 0.439659090
0.289073850 0.708400280 0.377163510
0.323633780 0.677419930 0.467901400
0.032343520 0.558354940 0.584749450
0.978657150 0.639726220 0.614273270
0.941803610 0.577863010 0.541675900
0.084000300 0.566403160 0.443300260
0.167386530 0.466625360 0.811774940
0.869599510 0.539435580 0.789365520
0.377584020 0.446210160 0.621583610
0.343749590 0.808417920 0.539450300
0.218111950 0.472641670 0.184534000
0.462328920 0.409328110 0.130288750
0.432972250 0.731489220 0.861782250
0.498044650 0.707088410 0.323333110
0.585000420 0.725508250 0.373118280
0.533818600 0.639450960 0.391040930
0.483413030 0.704190530 0.964624680
0.467547420 0.629273830 0.897273350
0.526913600 0.614560920 0.976643560
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
----------------------------------------------------------------------------------------
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)
0.056947608 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.056947608 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.056947608 0.000000000 0.000000000 1.000000000
Length of vectors
0.056947608 0.056947608 0.056947608
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= 4896
number of dos NEDOS = 301 number of ions NIONS = 404
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 729000
max r-space proj IRMAX = 1533 max aug-charges IRDMAX= 4700
dimension x,y,z NGX = 90 NGY = 90 NGZ = 90
dimension x,y,z NGXF= 180 NGYF= 180 NGZF= 180
support grid NGXF= 180 NGYF= 180 NGZF= 180
ions per type = 69 87 60 188
NGX,Y,Z is equivalent to a cutoff of 8.52, 8.52, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.04, 17.04, 17.04 a.u.
SYSTEM = Optical Spectra, GW, quasiparticle shift
POSCAR = Optical Spectra, GW, quasiparticle shift
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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. 28.64 28.64 28.64*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-07 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 = -0.00050 -0.00050 -0.00050 -0.00050
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= -0.705E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1226.0000 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 = 0; SIGMA = 0.05 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 = 0.51E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.40 90.45
Fermi-wavevector in a.u.,A,eV,Ry = 0.997808 1.885584 13.546253 0.995622
Thomas-Fermi vector in A = 2.129990
Write flags
LWAVE = T 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 4283
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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5414.69
direct lattice vectors reciprocal lattice vectors
17.560000000 0.000000000 0.000000000 0.056947608 0.000000000 0.000000000
0.000000000 17.560000000 0.000000000 0.000000000 0.056947608 0.000000000
0.000000000 0.000000000 17.560000000 0.000000000 0.000000000 0.056947608
length of vectors
17.560000000 17.560000000 17.560000000 0.056947608 0.056947608 0.056947608
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)
0.04658193 0.04173710 0.99628371
0.25621726 0.08813408 0.42441324
0.02707689 0.14061035 0.13425192
0.33361489 0.22170204 0.30520907
0.05633825 0.13129578 0.45692497
0.22169895 0.07759428 0.92043611
0.00619855 0.29937190 0.49875852
0.23702622 0.22418941 0.80459475
0.15894527 0.42453876 0.02716520
0.21645560 0.31920267 0.37578857
0.09393293 0.58359085 0.06833569
0.14621716 0.57895142 0.18270816
0.09592842 0.44155352 0.40113357
0.28451570 0.37597730 0.92274847
0.26346846 0.54916017 0.83958750
0.04614098 0.73242432 0.98165266
0.17457844 0.81841864 0.44488483
0.03929422 0.89251971 0.10990735
0.22531175 0.85828004 0.11142366
0.01814480 0.73882176 0.49332209
0.20535510 0.71873323 0.88543614
0.02123485 0.84257750 0.64659259
0.22026887 0.80307567 0.70043790
0.41510685 0.06010604 0.01452926
0.55867408 0.06246084 0.44030356
0.43597792 0.18710650 0.14668422
0.52921384 0.09616615 0.27075999
0.38192748 0.04341666 0.55983619
0.58567624 0.05758396 0.92929610
0.34272108 0.19855852 0.65823929
0.59677446 0.19542723 0.82141431
0.44746397 0.33432326 0.02670615
0.45610354 0.42026236 0.48059159
0.56461666 0.57685640 0.23243534
0.33782234 0.29453684 0.51403864
0.57406382 0.36547019 0.88910239
0.40578825 0.50609411 0.73770935
0.58130030 0.51557090 0.77286013
0.34983375 0.80994415 0.92088893
0.44354685 0.47845019 0.30584677
0.40365195 0.89117248 0.08677064
0.56756227 0.83831412 0.10706504
0.59777199 0.68191706 0.87661989
0.38687684 0.87196575 0.64308286
0.55066921 0.79507024 0.70564446
0.75331525 0.01741436 0.00454119
0.89061737 0.06658493 0.46695873
0.89101643 0.35634041 0.03375689
0.92438421 0.28037678 0.18891786
0.73242158 0.14055699 0.52862348
0.89673485 0.01181461 0.88693502
0.70595305 0.12130279 0.70526970
0.86743494 0.13682055 0.77015908
0.73328397 0.32720120 0.96696454
0.94370020 0.42144415 0.29939386
0.72100994 0.57108271 0.14000844
0.86772872 0.58063935 0.24154354
0.79274259 0.41567820 0.38378312
0.81741846 0.30723165 0.81330930
0.71423073 0.56824168 0.65468259
0.82536288 0.44630139 0.70790805
0.73605505 0.70133530 0.00489487
0.87047923 0.72934722 0.38181683
0.75027104 0.84711544 0.11579375
0.90008861 0.81569908 0.22494241
0.73284320 0.71209221 0.51441702
0.89395869 0.70651447 0.88309991
0.72902476 0.83630121 0.64937108
0.87910039 0.84516329 0.76595963
0.05233397 0.97426205 0.06097913
0.29559775 0.15611738 0.36743864
0.01703308 0.11843901 0.04235970
0.27884499 0.29955302 0.30785018
0.97759271 0.09291052 0.49833805
0.22411555 0.15778937 0.87042477
0.05680898 0.21993336 0.48931873
0.28169491 0.18731402 0.72908378
0.13278764 0.06316223 0.95924199
0.97950893 0.01289582 0.93542299
0.20188523 0.51292727 0.21908640
0.05661984 0.55092722 0.15307453
0.17855567 0.40505483 0.37253033
0.02729424 0.44097230 0.33581384
0.11895548 0.53062555 0.41865544
0.21852540 0.62618550 0.87414548
0.20061336 0.50264146 0.78617454
0.19384499 0.37645798 0.95338333
0.04625022 0.65911879 0.04055151
0.09438903 0.77011003 0.45035372
0.94519493 0.74991487 0.43698000
0.03315438 0.64677216 0.50783107
0.00829872 0.78055744 0.57625165
0.30511024 0.85100903 0.68950107
0.12949436 0.73258753 0.93997743
0.98105757 0.71674123 0.91616299
0.40536779 0.97122646 0.03775495
0.53925746 0.11798939 0.36414893
0.42994201 0.11298499 0.09000289
0.50217132 0.16639495 0.21172310
0.31640650 0.05672109 0.49154736
0.37742235 0.96285396 0.61252981
0.61086948 0.14226121 0.89754560
0.36628876 0.11474797 0.62053177
0.58791513 0.28483013 0.84380556
0.66563549 0.18741190 0.75894880
0.49847224 0.06547107 0.96721364
0.45924340 0.26106871 0.08992562
0.46931312 0.41192370 0.07536496
0.53222642 0.50537365 0.28495725
0.63603196 0.55571526 0.17698779
0.59467642 0.64574781 0.28842580
0.38013930 0.38038826 0.52340708
0.26365965 0.30610802 0.45719566
0.30382237 0.25782196 0.59436271
0.56815062 0.43131507 0.81893370
0.63853615 0.52291589 0.69591468
0.49554679 0.53607963 0.74099078
0.49990736 0.34441346 0.94740008
0.40403956 0.77735029 0.85076859
0.48605918 0.88293689 0.13352104
0.43903985 0.43809972 0.39002103
0.24969017 0.76818954 0.47314677
0.37260655 0.49289126 0.65132311
0.39136075 0.81619686 0.56750317
0.63841913 0.82854393 0.67763538
0.47162717 0.85424658 0.68853317
0.27810646 0.75091538 0.93424869
0.95892965 0.35056878 0.24009405
0.99273032 0.22582054 0.15483408
0.87693312 0.31614735 0.11787310
0.81426357 0.09308946 0.51721238
0.89238608 0.09874984 0.85197936
0.72551948 0.15815304 0.62157840
0.85444304 0.22794673 0.78080467
0.78657429 0.09602389 0.74507429
0.81808645 0.99748474 0.93726005
0.66126696 0.02649281 0.97843897
0.80654243 0.37684984 0.99950322
0.90207687 0.49362055 0.25744577
0.91277415 0.60943921 0.16518614
0.77783781 0.58423725 0.21383477
0.88359826 0.39525136 0.36582588
0.83881293 0.49333571 0.78942012
0.78145031 0.50231232 0.64596889
0.75961587 0.28901969 0.88481622
0.71715503 0.64057472 0.07618459
0.86736882 0.79886319 0.31607391
0.74364808 0.78594169 0.04417583
0.82152207 0.81579617 0.17141199
0.79882784 0.72174873 0.44543442
0.86972516 0.78441797 0.83678632
0.75132666 0.76835782 0.58823159
0.95690678 0.82191521 0.71446810
0.79804019 0.83837024 0.71535658
0.66737927 0.70328216 0.94010063
0.91904322 0.37365521 0.60196599
0.34040320 0.19172859 0.20014158
0.15999275 0.09922412 0.48098044
0.29183809 0.31302239 0.83489257
0.09798425 0.50679894 0.99511728
0.06252611 0.39025465 0.48833066
0.30656005 0.48271570 0.91383843
0.34224066 0.58181646 0.77651657
0.01109383 0.82106591 0.03162499
0.31914830 0.89495172 0.15359839
0.13260046 0.88175316 0.16321508
0.18798670 0.78312201 0.80213961
0.12891179 0.86021026 0.66862593
0.47577335 0.02764649 0.50579687
0.30900835 0.09182891 0.98932710
0.62469381 0.58253074 0.84371224
0.34361263 0.32894955 0.00079783
0.40146551 0.81283589 0.01389409
0.65575651 0.85706513 0.16750871
0.57765654 0.77209414 0.81218491
0.77594412 0.94671297 0.08269695
0.63581862 0.09239642 0.51069611
0.88235979 0.63088572 0.33737698
0.76951635 0.36021688 0.73417648
0.65459311 0.39668123 0.95016157
0.95811526 0.90384410 0.18880964
0.70617209 0.61041684 0.55210401
0.89603600 0.94671872 0.79956715
0.82920430 0.67074819 0.96172314
0.42853974 0.26287261 0.32772925
0.03711435 0.11036112 0.35340500
0.96697725 0.30695106 0.59956329
0.11046222 0.35914302 0.09441979
0.13710954 0.25714542 0.34553721
0.18766671 0.85052337 0.34552217
0.21468323 0.90417227 0.01588495
0.22661934 0.71131452 0.64678223
0.42884209 0.24739843 0.69567113
0.48751082 0.51048969 0.52563396
0.41800250 0.22848802 0.49061224
0.37531220 0.55938666 0.30364155
0.54768163 0.73527606 0.12250531
0.52918467 0.71074364 0.64536658
0.88888485 0.96080691 0.46251260
0.94604312 0.28973224 0.97202815
0.74009094 0.23211227 0.47700335
0.64179644 0.03750560 0.70097350
0.70527019 0.25234296 0.03617866
0.74925468 0.64512299 0.71917827
0.92279745 0.41718546 0.67111525
0.98069115 0.74618607 0.21894145
0.13102303 0.13991890 0.15571133
0.23237085 0.75168631 0.11491482
0.45793364 0.01799674 0.26693524
0.58525485 0.86544973 0.00483400
0.94209406 0.12052963 0.69744187
0.72748386 0.37058809 0.31292861
0.27338475 0.69844880 0.43711713
0.99391498 0.60377046 0.56520820
0.55022111 0.68077061 0.34663618
0.51035599 0.65726851 0.93381535
0.98292839 0.08441179 0.17985748
0.99738195 0.91863313 0.61704794
0.15961879 0.24697576 0.77874756
0.22591511 0.45846932 0.06926290
0.14209744 0.63803332 0.24314344
0.24636243 0.73426355 0.17359768
0.88250816 0.35273912 0.84206552
0.17277185 0.88316656 0.49941956
0.24538524 0.02338752 0.37059571
0.23079325 0.01244869 0.86738780
0.60654338 0.07388996 0.24383730
0.93092862 0.43037915 0.04507041
0.52590090 0.16663685 0.78671877
0.49951745 0.59988776 0.18407670
0.40365011 0.43302625 0.78089121
0.42271796 0.41933946 0.24819655
0.58457345 0.98846198 0.40635342
0.57590500 0.00253313 0.86640657
0.32527455 0.88432916 0.88927581
0.87292437 0.23354599 0.23653537
0.77392969 0.09373343 0.03461156
0.73370914 0.91037023 0.60962545
0.94192964 0.29530411 0.44381115
0.74343467 0.50102029 0.09921613
0.51906010 0.36336239 0.48323927
0.77742808 0.39080828 0.46319829
0.78101039 0.50004206 0.38155208
0.89987440 0.64459563 0.82472316
0.87994191 0.10304653 0.39088254
0.66224410 0.74163689 0.47790349
0.30071472 0.22994990 0.16980451
0.17490780 0.13126428 0.53310054
0.28203037 0.35008016 0.78470911
0.12151907 0.53204165 0.94263304
0.02276866 0.43026057 0.51676833
0.36885232 0.48942738 0.90807839
0.37536416 0.62413804 0.80882296
0.99915130 0.85972659 0.98322534
0.33249562 0.86199520 0.20541755
0.13812028 0.93686148 0.19324215
0.18619912 0.83917653 0.83122749
0.14244977 0.88885355 0.61397953
0.51138810 0.99853412 0.54909693
0.31142689 0.15467490 0.99237458
0.68610355 0.58072251 0.83173012
0.31556711 0.34470047 0.05506736
0.38860288 0.75885108 0.04320673
0.65341824 0.81763841 0.21639755
0.63113419 0.80480470 0.81813437
0.83862917 0.94654167 0.07622193
0.60303079 0.12744427 0.55178855
0.94249369 0.61644955 0.35011807
0.71145017 0.37662416 0.75125964
0.68144097 0.44689757 0.92382881
0.99049332 0.92797912 0.23723646
0.73433454 0.56726572 0.51588912
0.85307621 0.97824007 0.76564666
0.86708821 0.66504894 0.01189031
0.31683967 0.13409213 0.19152728
0.15776773 0.03886047 0.49976480
0.35309317 0.29855641 0.83182422
0.03929366 0.48786994 0.98273582
0.11212410 0.38619266 0.52694232
0.29406167 0.50416638 0.97174921
0.31768102 0.61180180 0.72724185
0.95370473 0.80084403 0.04855329
0.31371406 0.95484393 0.17195963
0.12433127 0.83890685 0.20808381
0.12715291 0.77230781 0.78904862
0.12513699 0.90833694 0.70948020
0.45441948 0.97890543 0.47146518
0.28848694 0.07527489 0.04677317
0.61882004 0.55381053 0.89943184
0.33046111 0.26776789 0.99371702
0.46172717 0.80917479 0.99702524
0.65550349 0.91516819 0.19148724
0.53639348 0.80330948 0.84794077
0.76600355 0.98048653 0.13515287
0.64065331 0.03690090 0.54054808
0.84978224 0.59344820 0.37621743
0.76371382 0.32298845 0.68399224
0.63235283 0.41497432 0.00596273
0.91982406 0.95012678 0.17046292
0.64574067 0.60847258 0.53427813
0.95071753 0.96128599 0.77191950
0.81905489 0.61092106 0.94419354
0.42204083 0.30972259 0.36799654
0.47404150 0.22493428 0.34626935
0.44637942 0.28922796 0.27372213
0.99869463 0.15194610 0.32674558
0.08917851 0.10685912 0.31918404
0.00873812 0.05455406 0.34978196
0.93399776 0.25649849 0.61714402
0.01518736 0.31248860 0.63980961
0.15197261 0.31997919 0.12026038
0.08203804 0.39061729 0.14051852
0.06747154 0.32444601 0.06536649
0.13300429 0.26917915 0.28409671
0.15068970 0.19687690 0.35217456
0.08136658 0.26893984 0.37012156
0.13972494 0.88644916 0.32755926
0.24014681 0.88419468 0.33970589
0.19097226 0.80175047 0.30640068
0.19240005 0.96152800 0.02669427
0.26785291 0.91097244 0.98408854
0.17318817 0.87485345 0.97942146
0.28490085 0.68852567 0.64783866
0.18840142 0.66883564 0.67260910
0.21074025 0.71808062 0.58681104
0.47980563 0.23901406 0.66036156
0.41790791 0.30897780 0.69931061
0.44260621 0.22729489 0.75307433
0.51108685 0.50242917 0.58296463
0.44217527 0.55340546 0.52920271
0.53353338 0.53254932 0.48901121
0.46491784 0.25605222 0.46067133
0.44141778 0.20933232 0.54531793
0.40132531 0.17776423 0.45861284
0.39008030 0.60218887 0.34698149
0.37463974 0.58745319 0.24764079
0.31739892 0.53844791 0.31534444
0.53692810 0.72846463 0.18378308
0.49757815 0.71397429 0.09203082
0.59642482 0.69897788 0.10794372
0.47481944 0.68494970 0.66259606
0.52372814 0.72795295 0.58540852
0.57345402 0.66689844 0.65041977
0.83502454 0.94034274 0.43792189
0.93567404 0.93850532 0.42730812
0.89476381 0.93598454 0.51974779
0.97159812 0.31937314 0.92322739
0.99165410 0.26146378 0.00402773
0.90952863 0.24403664 0.94955139
0.68788051 0.26618855 0.48301713
0.78807884 0.26600050 0.49857692
0.74947454 0.22177664 0.41592415
0.63699066 0.01131706 0.75767069
0.58405742 0.05368695 0.68286970
0.66283468 0.99347066 0.66196371
0.75266510 0.21343097 0.04856466
0.68783496 0.27914089 0.09010355
0.65746823 0.21821999 0.01458599
0.76945473 0.62306337 0.77391674
0.79716928 0.67382920 0.69095724
0.70559838 0.68850976 0.73046368
0.94849234 0.38294374 0.71743621
0.96082094 0.46708182 0.66334790
0.99951265 0.73407347 0.16065978
0.02661886 0.77773403 0.24812049
0.97384507 0.69225350 0.24859941
0.15362101 0.08168575 0.15060727
0.16154852 0.17595112 0.11452830
0.14350111 0.16105063 0.21315457
0.96505165 0.58858854 0.16105544
0.27521004 0.72760421 0.07645320
0.17774512 0.72513475 0.10021630
0.40240221 0.03710905 0.28893390
0.45069190 0.99701340 0.20860796
0.47692548 0.96962406 0.30200251
0.54290911 0.90663060 0.98425619
0.64158921 0.89057281 0.99622607
0.58306003 0.81504886 0.96809645
0.95665711 0.05991059 0.69245892
0.92302771 0.13912022 0.64088507
0.99439450 0.15183230 0.71188017
0.73916552 0.39242460 0.25535339
0.73331113 0.30828623 0.31181422
0.66788820 0.38450439 0.32670174
0.22838165 0.65485382 0.43965909
0.28907385 0.70840028 0.37716351
0.32363378 0.67741993 0.46790140
0.03234352 0.55835494 0.58474945
0.97865715 0.63972622 0.61427327
0.94180361 0.57786301 0.54167590
0.08400030 0.56640316 0.44330026
0.16738653 0.46662536 0.81177494
0.86959951 0.53943558 0.78936552
0.37758402 0.44621016 0.62158361
0.34374959 0.80841792 0.53945030
0.21811195 0.47264167 0.18453400
0.46232892 0.40932811 0.13028875
0.43297225 0.73148922 0.86178225
0.49804465 0.70708841 0.32333311
0.58500042 0.72550825 0.37311828
0.53381860 0.63945096 0.39104093
0.48341303 0.70419053 0.96462468
0.46754742 0.62927383 0.89727335
0.52691360 0.61456092 0.97664356
position of ions in cartesian coordinates (Angst):
0.81797869 0.73290348 17.49474195
4.49917509 1.54763444 7.45269649
0.47547019 2.46911775 2.35746372
5.85827747 3.89308782 5.35947127
0.98929967 2.30555390 8.02360247
3.89303356 1.36255556 16.16285809
0.10884654 5.25697056 8.75819961
4.16218042 3.93676604 14.12868381
2.79107894 7.45490063 0.47702091
3.80096034 5.60519889 6.59884729
1.64946225 10.24785533 1.19997472
2.56757333 10.16638694 3.20835529
1.68450306 7.75367981 7.04390549
4.99609569 6.60216139 16.20346313
4.62650616 9.64325259 14.74315650
0.81023561 12.86137106 17.23782071
3.06559741 14.37143132 7.81217761
0.69000650 15.67264611 1.92997307
3.95647433 15.07139750 1.95659947
0.31862269 12.97371011 8.66273590
3.60603556 12.62095552 15.54825862
0.37288397 14.79566090 11.35416588
3.86792136 14.10200877 12.29968952
7.28927629 1.05546206 0.25513381
9.81031684 1.09681235 7.73173051
7.65577228 3.28559014 2.57577490
9.29299503 1.68867759 4.75454542
6.70664655 0.76239655 9.83072350
10.28447477 1.01117434 16.31843952
6.01818216 3.48668761 11.55868193
10.47935952 3.43170216 14.42403528
7.85746731 5.87071645 0.46895999
8.00917816 7.37980704 8.43918832
9.91466855 10.12959838 4.08156457
5.93216029 5.17206691 9.02651852
10.08056068 6.41765654 15.61263797
7.12564167 8.88701257 12.95417619
10.20763327 9.05342500 13.57142388
6.14308065 14.22261927 16.17080961
7.78868269 8.40158534 5.37066928
7.08812824 15.64898875 1.52369244
9.96639346 14.72079595 1.88006210
10.49687614 11.97446357 15.39344527
6.79355731 15.31171857 11.29253502
9.66975133 13.96143341 12.39111672
13.22821579 0.30579616 0.07974330
15.63924102 1.16923137 8.19979530
15.64624851 6.25733760 0.59277099
16.23218673 4.92341626 3.31739762
12.86132294 2.46818074 9.28262831
15.74666397 0.20746455 15.57457895
12.39653556 2.13007699 12.38453593
15.23215755 2.40256886 13.52399344
12.87646651 5.74565307 16.97989732
16.57137551 7.40055927 5.25735618
12.66093455 10.02821239 2.45854821
15.23731632 10.19602699 4.24150456
13.92055988 7.29930919 6.73923159
14.35386816 5.39498777 14.28171131
12.54189162 9.97832390 11.49622628
14.49337217 7.83705241 12.43086536
12.92512668 12.31544787 0.08595392
15.28561528 12.80733718 6.70470353
13.17475946 14.87534713 2.03333825
15.80555599 14.32367584 3.94998872
12.86872659 12.50433921 9.03316287
15.69791460 12.40639409 15.50723442
12.80167479 14.68544925 11.40295616
15.43700285 14.84106737 13.45025110
0.91898451 17.10804160 1.07079352
5.19069649 2.74142119 6.45222252
0.29910088 2.07978902 0.74383633
4.89651802 5.26015103 5.40584916
17.16652799 1.63150873 8.75081616
3.93546906 2.77078134 15.28465896
0.99756569 3.86202980 8.59243690
4.94656262 3.28923419 12.80271118
2.33175096 1.10912876 16.84428934
17.20017681 0.22645060 16.42602770
3.54510464 9.00700286 3.84715718
0.99424439 9.67428198 2.68798875
3.13543757 7.11276281 6.54163259
0.47928685 7.74347359 5.89689103
2.08885823 9.31778466 7.35158953
3.83730602 10.99581738 15.34999463
3.52277060 8.82638404 13.80522492
3.40391802 6.61060213 16.74141127
0.81215386 11.57412595 0.71208452
1.65747137 13.52313213 7.90821132
16.59762297 13.16850512 7.67336880
0.58219091 11.35731913 8.91751359
0.14572552 13.70658865 10.11897897
5.35773581 14.94371857 12.10763879
2.27392096 12.86423703 16.50600367
17.22737093 12.58597600 16.08782210
7.11825839 17.05473664 0.66297692
9.46936100 2.07189369 6.39445521
7.54978170 1.98401642 1.58045075
8.81812838 2.92189532 3.71785764
5.55609814 0.99602234 8.63157164
6.62753647 16.90771554 10.75602346
10.72686807 2.49810685 15.76090074
6.43203063 2.01497435 10.89653788
10.32378968 5.00161708 14.81722563
11.68855920 3.29095296 13.32714093
8.75317253 1.14967199 16.98427152
8.06431410 4.58436655 1.57909389
8.24113839 7.23338017 1.32340870
9.34589594 8.87436129 5.00384931
11.16872122 9.75835997 3.10790559
10.44251794 11.33933154 5.06475705
6.67524611 6.67961785 9.19102832
4.62986345 5.37525683 8.02835579
5.33512082 4.52735362 10.43700919
9.97672489 7.57389263 14.38047577
11.21269479 9.18240303 12.22026178
8.70180163 9.41355830 13.01179810
8.77837324 6.04790036 16.63634540
7.09493467 13.65027109 14.93949644
8.53519920 15.50437179 2.34462946
7.70953977 7.69303108 6.84876929
4.38455939 13.48940832 8.30845728
6.54297102 8.65517053 11.43723381
6.87229477 14.33241686 9.96535567
11.21063992 14.54923141 11.89927727
8.28177311 15.00056994 12.09064247
4.88354944 13.18607407 16.40540700
16.83880465 6.15598778 4.21605152
17.43234442 3.96540868 2.71888644
15.39894559 5.55154747 2.06985164
14.29846829 1.63465092 9.08224939
15.67029956 1.73404719 14.96075756
12.74012207 2.77716738 10.91491670
15.00401978 4.00274458 13.71093001
13.81224453 1.68617951 13.08350453
14.36559806 17.51583203 16.45828648
11.61184782 0.46521374 17.18138831
14.16288507 6.61748319 17.55127654
15.84046984 8.66797686 4.52074772
16.02831407 10.70175253 2.90066862
13.65883194 10.25920611 3.75493856
15.51598545 6.94061388 6.42390245
14.72955505 8.66297507 13.86221731
13.72226744 8.82060434 11.34321371
13.33885468 5.07518576 15.53737282
12.59324233 11.24849208 1.33780140
15.23099648 14.02803762 5.55025786
13.05846028 13.80113608 0.77572757
14.42592755 14.32538075 3.00999454
14.02741687 12.67390770 7.82182842
15.27237381 13.77437955 14.69396778
13.19329615 13.49236332 10.32934672
16.80328306 14.43283109 12.54605984
14.01358574 14.72178141 12.56166154
11.71917998 12.34963473 16.50816706
16.13839894 6.56138549 10.57052278
5.97748019 3.36675404 3.51448614
2.80947269 1.74237555 8.44601653
5.12467686 5.49667317 14.66071353
1.72060343 8.89938939 17.47425944
1.09795849 6.85287165 8.57508639
5.38319448 8.47648769 16.04700283
6.00974599 10.21669704 13.63563097
0.19480765 14.41791738 0.55533482
5.60424415 15.71535220 2.69718773
2.32846408 15.48358549 2.86605680
3.30104645 13.75162250 14.08557155
2.26369103 15.10529217 11.74107133
8.35458003 0.48547236 8.88179304
5.42618663 1.61251566 17.37258388
10.96962330 10.22923979 14.81558693
6.03383778 5.77635410 0.01400989
7.04973436 14.27339823 0.24398022
11.51508432 15.05006368 2.94145295
10.14364884 13.55797310 14.26196702
13.62557875 16.62427975 1.45215844
11.16497497 1.62248114 8.96782369
15.49423791 11.07835324 5.92433977
13.51270711 6.32540841 12.89213899
11.49465501 6.96572240 16.68483717
16.82450397 15.87150240 3.31549728
12.40038190 10.71891971 9.69494642
15.73439216 16.62438072 14.04039915
14.56082751 11.77833822 16.88785834
7.52515783 4.61604303 5.75492563
0.65172799 1.93794127 6.20579180
16.98012051 5.39006061 10.52833137
1.93971658 6.30655143 1.65801151
2.40764352 4.51547358 6.06763341
3.29542743 14.93519038 6.06736931
3.76983752 15.87726506 0.27893972
3.97943561 12.49068297 11.35749596
7.53046710 4.34431643 12.21598504
8.56069000 8.96419896 9.23013234
7.34012390 4.01224963 8.61515093
6.59048223 9.82282975 5.33194562
9.61728942 12.91144761 2.15119324
9.29248281 12.48065832 11.33263714
15.60881797 16.87176934 8.12172126
16.61251719 5.08769813 17.06881431
12.99599691 4.07589146 8.37617883
11.26994549 0.65859834 12.30909466
12.38454454 4.43114238 0.63529727
13.15691218 11.32835970 12.62877042
16.20432322 7.32577668 11.78478379
17.22093659 13.10302739 3.84461186
2.30076441 2.45697588 2.73429095
4.08043213 13.19961160 2.01790424
8.04131472 0.31602275 4.68738281
10.27707517 15.19729726 0.08488504
16.54317169 2.11650030 12.24707924
12.77461658 6.50752686 5.49502639
4.80063621 12.26476093 7.67577680
17.45314705 10.60220928 9.92505599
9.66188269 11.95433191 6.08693132
8.96185118 11.54163504 16.39779755
17.26022253 1.48227103 3.15829735
17.51402704 16.13119776 10.83536183
2.80290595 4.33689435 13.67480715
3.96706933 8.05072126 1.21625652
2.49523105 11.20386510 4.26959881
4.32612427 12.89366794 3.04837526
15.49684329 6.19409895 14.78667053
3.03387369 15.50840479 8.76980747
4.30896481 0.41068485 6.50766067
4.05272947 0.21859900 15.23132977
10.65090175 1.29750770 4.28178299
16.34710657 7.55745787 0.79143640
9.23481980 2.92614309 13.81478160
8.77152642 10.53402907 3.23238685
7.08809593 7.60394095 13.71244965
7.42292738 7.36360092 4.35833142
10.26510978 17.35739237 7.13556606
10.11289180 0.04448176 15.21409937
5.71182110 15.52882005 15.61568322
15.32855194 4.10106758 4.15356110
13.59020536 1.64595903 0.60777899
12.88393250 15.98610124 10.70502290
16.54028448 5.18554017 7.79332379
13.05471281 8.79791629 1.74223524
9.11469536 6.38064357 8.48568158
13.65163708 6.86259340 8.13376197
13.71454245 8.78073857 6.70005452
15.80179446 11.31909926 14.48213869
15.45177994 1.80949707 6.86389740
11.62900640 13.02314379 8.39198528
5.28055048 4.03792024 2.98176720
3.07138097 2.30500076 9.36124548
4.95245330 6.14740761 13.77949197
2.13387487 9.34265137 16.55263618
0.39981767 7.55537561 9.07445187
6.47704674 8.59434479 15.94585653
6.59139465 10.95986398 14.20293118
17.54509683 15.09679892 17.26543697
5.83862309 15.13663571 3.60713218
2.42539212 16.45128759 3.39333215
3.26965655 14.73593987 14.59635472
2.50141796 15.60826834 10.78148055
8.97997504 17.53425915 9.64214209
5.46865619 2.71609124 17.42609762
12.04797834 10.19748728 14.60518091
5.54135845 6.05294025 0.96698284
6.82386657 13.32542496 0.75871018
11.47402429 14.35773048 3.79994098
11.08271638 14.13237053 14.36643954
14.72632823 16.62127173 1.33845709
10.58922067 2.23792138 9.68940694
16.55018920 10.82485410 6.14807331
12.49306499 6.61352025 13.19211928
11.96610343 7.84752133 16.22243390
17.39306270 16.29531335 4.16587224
12.89491452 9.96118604 9.05901295
14.98001825 17.17789563 13.44475535
15.22606897 11.67825939 0.20879384
5.56370461 2.35465780 3.36321904
2.77040134 0.68238985 8.77586989
6.20031607 5.24265056 14.60683330
0.68999667 8.56699615 17.25684100
1.96889920 6.78154311 9.25310714
5.16372293 8.85316163 17.06391613
5.57847871 10.74323961 12.77036689
16.74705506 14.06282117 0.85259577
5.50881889 16.76705941 3.01961110
2.18325710 14.73120429 3.65395170
2.23280510 13.56172514 13.85569377
2.19740554 15.95039667 12.45847231
7.97960607 17.18957935 8.27892856
5.06583067 1.32182707 0.82133687
10.86647990 9.72491291 15.79402311
5.80289709 4.70200415 17.44967087
8.10792911 14.20910931 17.50776321
11.51064128 16.07035342 3.36251593
9.41906951 14.10611447 14.88983992
13.45102234 17.21734347 2.37328440
11.24987212 0.64797980 9.49202428
14.92217613 10.42095039 6.60637807
13.41081468 5.67167718 12.01090373
11.10411569 7.28694906 0.10470554
16.15211049 16.68422626 2.99332888
11.33920617 10.68477850 9.38192396
16.69459983 16.88018198 13.55490642
14.38260387 10.72777381 16.58003856
7.41103697 5.43872868 6.46201924
8.32416874 3.94984596 6.08048979
7.83842262 5.07884298 4.80656060
17.53707770 2.66817352 5.73765238
1.56597464 1.87644615 5.60487174
0.15344139 0.95796929 6.14217122
16.40100067 4.50411348 10.83704899
0.26669004 5.48729982 11.23505675
2.66863903 5.61883458 2.11177227
1.44058798 6.85923961 2.46750521
1.18480024 5.69727194 1.14783556
2.33555533 4.72678587 4.98873823
2.64611113 3.45715836 6.18418527
1.42879714 4.72258359 6.49933459
2.45356995 15.56604725 5.75194061
4.21697798 15.52645858 5.96523543
3.35347289 14.07873825 5.38039594
3.37854488 16.88443168 0.46875138
4.70349710 15.99667605 17.28059476
3.04118427 15.36242658 17.19864084
5.00285893 12.09051077 11.37604687
3.30832894 11.74475384 11.81101580
3.70059879 12.60949569 10.30440186
8.42538686 4.19708689 11.59594899
7.33846290 5.42565017 12.27989431
7.77216505 3.99129827 13.22398523
8.97468509 8.82265623 10.23685890
7.76459774 9.71779988 9.29279959
9.36884615 9.35156606 8.58703685
8.16395727 4.49627698 8.08938855
7.75129622 3.67587554 9.57578285
7.04727244 3.12153988 8.05324147
6.84981007 10.57443656 6.09299496
6.57867383 10.31567802 4.34857227
5.57352504 9.45514530 5.53744837
9.42845744 12.79183890 3.22723088
8.73747231 12.53738853 1.61606120
10.47321984 12.27405157 1.89549172
8.33782937 12.02771673 11.63518681
9.19666614 12.78285380 10.27977361
10.06985259 11.71073661 11.42137116
14.66303092 16.51241851 7.68990839
16.43043614 16.48015342 7.50353059
15.71205250 16.43588852 9.12677119
17.06126299 5.60819234 16.21187297
17.41344600 4.59130398 0.07072694
15.97132274 4.28528340 16.67412241
12.07918176 4.67427094 8.48178080
13.83866443 4.67096878 8.75501072
13.16077292 3.89439780 7.30362807
11.18555599 0.19872757 13.30469732
10.25604830 0.94274284 11.99119193
11.63937698 17.44534479 11.62408275
13.21679916 3.74784783 0.85279543
12.07838190 4.90171403 1.58221834
11.54514212 3.83194302 0.25612998
13.51162506 10.94099278 13.58997795
13.99829256 11.83244075 12.13320913
12.39030755 12.09023139 12.82694222
16.65552549 6.72449207 12.59817985
16.87201571 8.20195676 11.64838912
17.55144213 12.89033013 2.82118574
0.46742718 13.65700957 4.35699580
17.10071943 12.15597146 4.36540564
2.69758494 1.43440177 2.64466366
2.83679201 3.08970167 2.01111695
2.51987949 2.82804906 3.74299425
16.94630697 10.33561476 2.82813353
4.83268830 12.77672993 1.34251819
3.12120431 12.73336621 1.75979823
7.06618281 0.65163492 5.07367928
7.91414976 17.50755530 3.66315578
8.37481143 17.02659849 5.30316408
9.53348397 15.92043334 17.28353870
11.26630653 15.63845854 17.49372979
10.23853413 14.31225798 16.99977366
16.79889885 1.05202996 12.15957864
16.20836659 2.44295106 11.25394183
17.46156742 2.66617519 12.50061579
12.97974653 6.89097598 4.48400553
12.87694344 5.41350620 5.47545770
11.72811679 6.75189709 5.73688255
4.01038177 11.49923308 7.72041362
5.07613681 12.43950892 6.62299124
5.68300918 11.89549397 8.21634858
0.56795221 9.80471275 10.26820034
17.18521955 11.23359242 10.78663862
16.53807139 10.14727446 9.51182880
1.47504527 9.94603949 7.78435257
2.93930747 8.19394132 14.25476795
15.27016740 9.47248878 13.86125853
6.63037539 7.83545041 10.91500819
6.03624280 14.19581868 9.47274727
3.83004584 8.29958773 3.24041704
8.11849584 7.18780161 2.28787045
7.60299271 12.84495070 15.13289631
8.74566405 12.41647248 5.67772941
10.27260738 12.73992487 6.55195700
9.37385462 11.22875886 6.86667873
8.48873281 12.36558571 16.93880938
8.21013270 11.05004845 15.75612003
9.25260282 10.79168976 17.14986091
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 98385
maximum and minimum number of plane-waves per node : 98385 98385
maximum number of plane-waves: 98385
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 2947586. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 38275. kBytes
fftplans : 68855. kBytes
grid : 170467. kBytes
one-center: 1241. kBytes
wavefun : 2638748. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 57 NGY = 57 NGZ = 57
(NGX =180 NGY =180 NGZ =180)
gives a total of 185193 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1226.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1453
Maximum index for augmentation-charges 1479 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.101
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) : 0.4793968E+04 (-0.2902140E+05)
number of electron 1226.0000000 magnetization
augmentation part 1226.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 970.37952843
Ewald energy TEWEN = -15768.10528397
-Hartree energ DENC = -34588.43130833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3019.51698991
PAW double counting = 43142.86660367 -42121.24787761
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5753.06140991
atomic energy EATOM = 55892.05091816
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4793.96816034 eV
energy without entropy = 4793.96816034 energy(sigma->0) = 4793.96816034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------