vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.05.04 12:10:43
running 1 mpi-ranks, on 1 nodes
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Si69C60O87H190 LKU21-V2
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
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: Si69C60O87H190 LKU21-V2
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 0.066 0.057 0.031- 72 1.85 79 1.89 70 1.90 78 1.99
2 0.252 0.094 0.461- 225 1.43 100 1.92 71 1.93 158 1.98
3 0.100 0.226 0.038- 217 1.42 72 1.82 130 1.85 207 1.88
4 0.341 0.188 0.335- 73 1.86 185 1.88 71 1.88 157 2.01
5 0.053 0.150 0.476- 76 1.85 186 1.88 74 1.93 158 1.97
6 0.243 0.089 0.958- 226 1.43 75 1.86 78 1.99 170 2.01
7 0.999 0.308 0.433- 238 1.43 76 1.84 187 1.88 161 1.90
8 0.259 0.237 0.859- 219 1.43 75 1.90 159 1.93 77 1.96
9 0.109 0.457 0.995- 220 1.42 188 1.89 87 1.91 160 1.97
10 0.236 0.317 0.390- 73 1.86 189 1.88 113 1.88 82 1.88
11 0.103 0.644 0.074- 81 1.85 88 1.92 160 1.94 141 1.99
12 0.241 0.634 0.176- 222 1.43 221 1.43 80 1.84 81 1.85
13 0.122 0.452 0.378- 84 1.83 82 1.87 83 1.88 161 1.89
14 0.276 0.422 0.948- 87 1.88 162 1.91 172 1.94 159 1.97
15 0.268 0.601 0.857- 86 1.84 163 1.84 85 1.85 162 1.88
16 0.082 0.796 0.984- 88 1.88 164 1.90 95 1.97 94 2.01
17 0.218 0.838 0.506- 224 1.43 122 1.83 89 1.83 190 1.87
18 0.064 0.913 0.143- 70 1.87 164 1.89 166 1.95 181 2.01
19 0.243 0.893 0.104- 191 1.87 208 1.88 165 1.94 166 1.96
20 0.052 0.797 0.501- 89 1.84 91 1.85 90 1.89 92 1.92
21 0.248 0.770 0.889- 85 1.86 94 1.94 167 1.96 128 2.01
22 0.068 0.886 0.658- 218 1.43 154 1.91 92 1.91 168 2.03
23 0.249 0.829 0.710- 192 1.88 167 1.96 93 1.97 168 2.00
24 0.439 0.087 0.042- 96 1.81 98 1.90 106 1.95 170 1.99
25 0.562 0.117 0.475- 233 1.43 97 1.95 177 1.95 169 1.98
26 0.440 0.235 0.159- 99 1.93 98 1.94 107 1.95 157 1.98
27 0.534 0.153 0.295- 227 1.43 304 1.70 209 1.90 99 1.95 97 1.96
28 0.400 0.084 0.577- 103 1.90 101 1.93 100 1.96 169 2.00
29 0.591 0.086 0.926- 234 1.43 102 1.88 106 1.94 138 1.96
30 0.362 0.211 0.703- 193 1.87 114 1.88 103 1.95 77 1.96
31 0.576 0.243 0.846- 229 1.43 104 1.88 105 1.89 102 1.90
32 0.451 0.399 0.052- 108 1.84 118 1.91 172 1.96 107 2.01
33 0.436 0.389 0.545- 240 1.43 112 1.84 210 1.88 194 1.88
34 0.714 0.593 0.202- 230 1.43 110 1.83 109 1.83 111 1.84
35 0.304 0.282 0.551- 112 1.84 113 1.88 195 1.89 114 1.89
36 0.578 0.405 0.915- 104 1.88 180 1.89 115 1.97 118 1.99
37 0.428 0.585 0.754- 231 1.43 117 1.82 123 1.84 163 1.86
38 0.586 0.576 0.817- 117 1.83 116 1.91 171 1.95 115 2.01
39 0.416 0.807 0.975- 119 1.84 173 1.94 128 1.96 127 2.04
40 0.657 0.577 0.361- 232 1.43 121 1.84 109 1.84 196 1.88
41 0.426 0.933 0.112- 96 1.88 120 1.90 165 1.96 173 1.97
42 0.591 0.860 0.103- 211 1.88 197 1.88 120 1.89 174 1.94
43 0.593 0.747 0.895- 171 1.99 156 2.00 127 2.00 175 2.02
44 0.412 0.911 0.665- 124 1.84 93 1.95 101 1.99 126 2.05
45 0.589 0.841 0.718- 198 1.88 175 2.02 125 2.04 126 2.04
46 0.761 0.054 0.994- 236 1.43 176 1.92 138 1.92 137 1.96
47 0.873 0.163 0.500- 244 1.43 199 1.88 132 1.92 74 1.93
48 0.887 0.358 0.055- 228 1.43 131 1.83 139 1.84 200 1.87
49 0.041 0.362 0.128- 235 1.43 131 1.84 130 1.85 129 1.85
50 0.708 0.200 0.562- 201 1.88 134 1.89 132 1.91 177 1.97
51 0.924 0.063 0.909- 133 1.88 183 1.91 137 1.92 79 1.96
52 0.708 0.188 0.740- 136 1.86 105 1.87 202 1.88 134 1.89
53 0.862 0.206 0.822- 135 1.84 136 1.86 133 1.88 212 1.88
54 0.744 0.371 0.964- 139 1.84 146 1.84 203 1.88 180 1.90
55 0.027 0.491 0.240- 143 1.84 129 1.84 83 1.85 140 1.88
56 0.830 0.667 0.105- 239 1.43 110 1.83 142 1.89 147 1.93
57 0.971 0.665 0.219- 140 1.88 142 1.90 141 1.96 178 2.02
58 0.886 0.444 0.325- 241 1.43 242 1.43 143 1.85 213 1.88
59 0.839 0.377 0.822- 223 1.43 146 1.85 135 1.86 179 1.88
60 0.722 0.622 0.709- 145 1.84 204 1.88 116 1.92 182 1.99
61 0.853 0.513 0.684- 145 1.84 144 1.84 179 1.87 205 1.88
62 0.766 0.788 0.992- 147 1.87 149 1.89 184 1.92 156 2.06
63 0.908 0.758 0.393- 90 1.93 148 1.96 178 2.00 151 2.04
64 0.764 0.920 0.116- 149 1.87 176 1.91 150 1.94 174 1.94
65 0.901 0.861 0.224- 206 1.88 150 1.90 181 1.98 148 2.04
66 0.772 0.727 0.541- 245 1.43 153 1.87 182 1.98 151 2.04
67 0.922 0.792 0.874- 243 1.43 152 1.89 184 1.90 95 1.96
68 0.773 0.871 0.649- 237 1.43 153 1.90 155 1.94 125 2.04
69 0.911 0.926 0.759- 152 1.82 155 1.91 183 1.94 154 1.96
70 0.009 0.982 0.084- 18 1.87 1 1.90
71 0.249 0.139 0.360- 4 1.88 2 1.93
72 0.039 0.150 0.073- 3 1.82 1 1.85
73 0.336 0.289 0.366- 10 1.86 4 1.86
74 0.966 0.113 0.531- 47 1.93 5 1.93
75 0.233 0.194 0.955- 6 1.86 8 1.90
76 0.065 0.253 0.494- 7 1.84 5 1.85
77 0.330 0.172 0.802- 30 1.96 8 1.96
78 0.178 0.044 0.040- 6 1.99 1 1.99
79 0.034 0.053 0.928- 1 1.89 51 1.96
80 0.345 0.629 0.178- 401 1.05 12 1.84
81 0.208 0.655 0.079- 11 1.85 12 1.85
82 0.223 0.420 0.364- 13 1.87 10 1.88
83 0.096 0.530 0.310- 55 1.85 13 1.88
84 0.111 0.488 0.476- 396 1.05 13 1.83
85 0.245 0.673 0.931- 15 1.85 21 1.86
86 0.220 0.626 0.768- 397 1.05 15 1.84
87 0.200 0.400 0.019- 14 1.88 9 1.91
88 0.072 0.690 0.979- 16 1.88 11 1.92
89 0.124 0.868 0.473- 17 1.83 20 1.84
90 0.957 0.828 0.462- 20 1.89 63 1.93
91 0.077 0.703 0.459- 215 1.51 20 1.85
92 0.053 0.790 0.610- 22 1.91 20 1.92
93 0.348 0.868 0.745- 44 1.95 23 1.97
94 0.185 0.835 0.953- 21 1.94 16 2.01
95 0.000 0.850 0.928- 67 1.96 16 1.97
96 0.413 0.038 0.129- 24 1.81 41 1.88
97 0.528 0.192 0.399- 25 1.95 27 1.96
98 0.452 0.193 0.057- 24 1.90 26 1.94
99 0.532 0.232 0.218- 26 1.93 27 1.95
100 0.324 0.147 0.524- 2 1.92 28 1.96
101 0.352 0.998 0.625- 28 1.93 44 1.99
102 0.606 0.192 0.936- 29 1.88 31 1.90
103 0.440 0.146 0.657- 28 1.90 30 1.95
104 0.619 0.341 0.840- 36 1.88 31 1.88
105 0.604 0.186 0.759- 52 1.87 31 1.89
106 0.536 0.042 0.011- 29 1.94 24 1.95
107 0.409 0.340 0.141- 26 1.95 32 2.01
108 0.517 0.471 0.091- 402 1.05 32 1.84
109 0.721 0.536 0.289- 34 1.83 40 1.84
110 0.797 0.575 0.141- 56 1.83 34 1.83
111 0.712 0.694 0.227- 216 1.50 34 1.84
112 0.342 0.373 0.587- 35 1.84 33 1.84
113 0.216 0.301 0.494- 35 1.88 10 1.88
114 0.279 0.219 0.635- 30 1.88 35 1.89
115 0.526 0.493 0.868- 36 1.97 38 2.01
116 0.656 0.541 0.741- 38 1.91 60 1.92
117 0.517 0.636 0.765- 37 1.82 38 1.83
118 0.507 0.342 0.978- 32 1.91 36 1.99
119 0.354 0.769 0.050- 403 1.05 39 1.84
120 0.516 0.905 0.165- 42 1.89 41 1.90
121 0.645 0.508 0.440- 392 1.05 40 1.84
122 0.232 0.738 0.479- 214 1.50 17 1.83
123 0.375 0.623 0.672- 399 1.05 37 1.84
124 0.420 0.840 0.589- 400 1.05 44 1.84
125 0.700 0.864 0.739- 45 2.04 68 2.04
126 0.519 0.933 0.705- 45 2.04 44 2.05
127 0.514 0.745 0.977- 43 2.00 39 2.04
128 0.357 0.803 0.880- 39 1.96 21 2.01
129 0.079 0.456 0.156- 55 1.84 49 1.85
130 0.121 0.294 0.116- 49 1.85 3 1.85
131 0.989 0.371 0.038- 48 1.83 49 1.84
132 0.784 0.122 0.549- 50 1.91 47 1.92
133 0.897 0.166 0.915- 53 1.88 51 1.88
134 0.729 0.251 0.655- 52 1.89 50 1.89
135 0.909 0.299 0.806- 53 1.84 59 1.86
136 0.758 0.224 0.826- 52 1.86 53 1.86
137 0.860 0.006 0.976- 51 1.92 46 1.96
138 0.689 0.036 0.914- 46 1.92 29 1.96
139 0.832 0.420 0.991- 54 1.84 48 1.84
140 0.952 0.560 0.208- 57 1.88 55 1.88
141 0.062 0.699 0.163- 57 1.96 11 1.99
142 0.884 0.717 0.183- 206 1.56 56 1.89 57 1.90
143 0.978 0.410 0.286- 55 1.84 58 1.85
144 0.958 0.511 0.683- 398 1.05 61 1.84
145 0.820 0.597 0.738- 61 1.84 60 1.84
146 0.751 0.339 0.865- 54 1.84 59 1.85
147 0.742 0.724 0.073- 62 1.87 56 1.93
148 0.848 0.817 0.318- 63 1.96 65 2.04
149 0.811 0.878 0.031- 64 1.87 62 1.89
150 0.840 0.945 0.192- 65 1.90 64 1.94
151 0.841 0.687 0.457- 63 2.04 66 2.04
152 0.859 0.859 0.818- 69 1.82 67 1.89
153 0.822 0.779 0.620- 66 1.87 68 1.90
154 0.016 0.888 0.754- 22 1.91 69 1.96
155 0.858 0.938 0.665- 69 1.91 68 1.94
156 0.678 0.819 0.922- 43 2.00 62 2.06
157 0.363 0.184 0.222- 246 1.08 274 1.09 26 1.98 4 2.01
158 0.148 0.099 0.505- 275 1.09 247 1.09 5 1.97 2 1.98
159 0.300 0.337 0.879- 248 1.09 276 1.09 8 1.93 14 1.97
160 0.085 0.535 0.071- 249 1.09 277 1.09 11 1.94 9 1.97
161 0.055 0.369 0.364- 278 1.09 250 1.09 13 1.89 7 1.90
162 0.235 0.504 0.888- 251 1.09 279 1.09 15 1.88 14 1.91
163 0.371 0.598 0.842- 280 1.09 252 1.09 15 1.84 37 1.86
164 0.070 0.821 0.089- 253 1.09 281 1.09 18 1.89 16 1.90
165 0.338 0.882 0.159- 254 1.09 282 1.09 19 1.94 41 1.96
166 0.167 0.949 0.163- 283 1.09 255 1.09 18 1.95 19 1.96
167 0.199 0.768 0.789- 284 1.08 256 1.09 23 1.96 21 1.96
168 0.179 0.913 0.675- 285 1.09 257 1.09 23 2.00 22 2.03
169 0.478 0.047 0.502- 258 1.09 286 1.09 25 1.98 28 2.00
170 0.354 0.065 0.969- 259 1.09 287 1.09 24 1.99 6 2.01
171 0.637 0.643 0.890- 288 1.09 260 1.09 38 1.95 43 1.99
172 0.368 0.453 0.001- 261 1.09 289 1.09 14 1.94 32 1.96
173 0.436 0.912 0.003- 262 1.09 290 1.09 39 1.94 41 1.97
174 0.687 0.853 0.158- 263 1.09 291 1.09 64 1.94 42 1.94
175 0.541 0.772 0.796- 292 1.08 264 1.09 43 2.02 45 2.02
176 0.718 0.014 0.087- 293 1.09 265 1.09 64 1.91 46 1.92
177 0.603 0.162 0.568- 266 1.09 294 1.09 25 1.95 50 1.97
178 0.979 0.695 0.329- 267 1.09 295 1.09 63 2.00 57 2.02
179 0.816 0.424 0.729- 268 1.09 296 1.09 61 1.87 59 1.88
180 0.660 0.438 0.977- 269 1.09 297 1.09 36 1.89 54 1.90
181 0.007 0.896 0.241- 270 1.09 298 1.09 65 1.98 18 2.01
182 0.723 0.642 0.598- 299 1.09 271 1.09 66 1.98 60 1.99
183 0.908 0.026 0.808- 300 1.09 272 1.09 51 1.91 69 1.94
184 0.850 0.743 0.938- 301 1.09 273 1.09 67 1.90 62 1.92
185 0.418 0.140 0.391- 304 1.08 302 1.09 303 1.09 4 1.88
186 0.038 0.135 0.371- 305 1.09 306 1.09 307 1.09 5 1.88
187 0.937 0.370 0.494- 308 1.09 310 1.09 309 1.09 7 1.88
188 0.120 0.501 0.898- 312 1.09 313 1.09 311 1.09 9 1.89
189 0.169 0.258 0.332- 315 1.09 314 1.09 316 1.09 10 1.88
190 0.292 0.898 0.458- 318 1.09 319 1.09 317 1.09 17 1.87
191 0.262 0.944 0.012- 322 1.08 321 1.08 320 1.09 19 1.87
192 0.268 0.765 0.627- 323 1.09 324 1.09 325 1.09 23 1.88
193 0.403 0.308 0.717- 327 1.09 328 1.09 326 1.09 30 1.87
194 0.510 0.335 0.601- 329 1.09 330 1.09 331 1.09 33 1.88
195 0.379 0.234 0.491- 334 1.09 332 1.09 333 1.09 35 1.89
196 0.700 0.667 0.399- 336 1.09 337 1.09 335 1.09 40 1.88
197 0.559 0.760 0.079- 340 1.09 339 1.09 338 1.09 42 1.88
198 0.587 0.787 0.625- 343 1.09 342 1.09 341 1.09 45 1.88
199 0.861 0.152 0.394- 344 1.09 345 1.09 346 1.09 47 1.88
200 0.865 0.384 0.156- 348 1.09 347 1.09 349 1.09 48 1.87
201 0.715 0.270 0.481- 350 1.09 352 1.09 351 1.09 50 1.88
202 0.742 0.089 0.719- 354 1.09 353 1.09 355 1.09 52 1.88
203 0.731 0.285 0.027- 358 1.09 357 1.09 356 1.09 54 1.88
204 0.694 0.711 0.761- 360 1.09 361 1.09 359 1.09 60 1.88
205 0.816 0.520 0.584- 362 1.09 364 1.09 363 1.09 61 1.88
206 0.903 0.794 0.141- 366 1.09 365 1.09 367 1.10 142 1.56 65 1.88
207 0.051 0.275 0.957- 368 1.09 370 1.09 369 1.09 3 1.88
208 0.205 0.795 0.084- 373 1.08 372 1.09 371 1.09 19 1.88
209 0.453 0.083 0.277- 374 1.09 375 1.09 376 1.09 27 1.90
210 0.459 0.494 0.548- 378 1.09 377 1.09 379 1.09 33 1.88
211 0.606 0.915 0.013- 380 1.08 382 1.09 381 1.09 42 1.88
212 0.887 0.140 0.741- 383 1.09 384 1.09 385 1.09 53 1.88
213 0.806 0.387 0.282- 386 1.09 387 1.09 388 1.09 58 1.88
214 0.209 0.729 0.397- 391 1.09 389 1.09 390 1.09 122 1.50
215 0.125 0.657 0.513- 393 1.09 394 1.09 395 1.09 91 1.51
216 0.631 0.719 0.239- 404 1.09 406 1.09 405 1.09 111 1.50
217 0.170 0.193 0.012- 3 1.42
218 0.035 0.944 0.611- 22 1.43
219 0.191 0.246 0.815- 8 1.43
220 0.048 0.404 0.992- 9 1.42
221 0.210 0.562 0.200- 12 1.43
222 0.216 0.692 0.227- 12 1.43
223 0.872 0.432 0.873- 59 1.43
224 0.223 0.846 0.586- 17 1.43
225 0.274 0.016 0.454- 2 1.43
226 0.217 0.059 0.887- 6 1.43
227 0.604 0.112 0.288- 27 1.43
228 0.867 0.280 0.042- 48 1.43
229 0.495 0.251 0.846- 31 1.43
230 0.646 0.573 0.161- 34 1.43
231 0.443 0.505 0.742- 37 1.43
232 0.585 0.593 0.328- 40 1.43
233 0.621 0.073 0.441- 25 1.43
234 0.547 0.074 0.858- 29 1.43
235 0.991 0.334 0.186- 49 1.43
236 0.771 0.134 0.002- 46 1.43
237 0.730 0.898 0.585- 68 1.43
238 0.952 0.256 0.391- 7 1.43
239 0.879 0.654 0.041- 56 1.43
240 0.437 0.364 0.467- 33 1.43
241 0.886 0.434 0.406- 58 1.43
242 0.876 0.522 0.308- 58 1.43
243 0.957 0.738 0.824- 67 1.43
244 0.879 0.242 0.518- 47 1.43
245 0.714 0.775 0.509- 66 1.43
246 0.414 0.158 0.244- 157 1.08
247 0.136 0.069 0.453- 158 1.09
248 0.316 0.310 0.933- 159 1.09
249 0.146 0.535 0.076- 160 1.09
250 0.016 0.411 0.386- 161 1.09
251 0.282 0.487 0.851- 162 1.09
252 0.359 0.652 0.814- 163 1.09
253 0.127 0.844 0.078- 164 1.09
254 0.351 0.821 0.164- 165 1.09
255 0.170 0.010 0.148- 166 1.09
256 0.141 0.788 0.795- 167 1.09
257 0.201 0.935 0.622- 168 1.09
258 0.503 0.995 0.525- 169 1.09
259 0.359 0.126 0.959- 170 1.09
260 0.697 0.647 0.873- 171 1.09
261 0.337 0.428 0.048- 172 1.09
262 0.494 0.927 0.985- 173 1.09
263 0.708 0.795 0.156- 174 1.09
264 0.486 0.797 0.811- 175 1.09
265 0.726 0.056 0.132- 176 1.09
266 0.566 0.209 0.585- 177 1.09
267 0.930 0.657 0.333- 178 1.09
268 0.875 0.407 0.718- 179 1.09
269 0.676 0.495 0.960- 180 1.09
270 0.037 0.853 0.274- 181 1.09
271 0.688 0.690 0.617- 182 1.09
272 0.969 0.014 0.813- 183 1.09
273 0.813 0.757 0.890- 184 1.09
274 0.342 0.242 0.226- 157 1.09
275 0.166 0.158 0.515- 158 1.09
276 0.244 0.353 0.858- 159 1.09
277 0.047 0.553 0.025- 160 1.09
278 0.102 0.339 0.391- 161 1.09
279 0.237 0.532 0.944- 162 1.09
280 0.356 0.539 0.827- 163 1.09
281 0.015 0.840 0.068- 164 1.09
282 0.331 0.905 0.216- 165 1.09
283 0.180 0.943 0.223- 166 1.09
284 0.198 0.710 0.769- 167 1.08
285 0.182 0.958 0.717- 168 1.09
286 0.448 0.032 0.450- 169 1.09
287 0.333 0.036 0.020- 170 1.09
288 0.634 0.617 0.946- 171 1.09
289 0.394 0.425 0.952- 172 1.09
290 0.397 0.949 0.971- 173 1.09
291 0.677 0.869 0.217- 174 1.09
292 0.529 0.718 0.768- 175 1.08
293 0.657 0.005 0.079- 176 1.09
294 0.600 0.118 0.613- 177 1.09
295 0.986 0.751 0.303- 178 1.09
296 0.792 0.466 0.768- 179 1.09
297 0.642 0.438 0.036- 180 1.09
298 0.006 0.949 0.273- 181 1.09
299 0.782 0.628 0.606- 182 1.09
300 0.860 0.999 0.836- 183 1.09
301 0.881 0.777 0.980- 184 1.09
302 0.441 0.179 0.433- 185 1.09
303 0.394 0.090 0.420- 185 1.09
304 0.463 0.121 0.354- 185 1.08 27 1.70
305 0.989 0.168 0.353- 186 1.09
306 0.088 0.153 0.340- 186 1.09
307 0.027 0.075 0.361- 186 1.09
308 0.939 0.428 0.474- 187 1.09
309 0.878 0.350 0.491- 187 1.09
310 0.956 0.367 0.553- 187 1.09
311 0.064 0.503 0.870- 188 1.09
312 0.142 0.559 0.904- 188 1.09
313 0.159 0.467 0.864- 188 1.09
314 0.157 0.286 0.278- 189 1.09
315 0.194 0.202 0.321- 189 1.09
316 0.116 0.250 0.363- 189 1.09
317 0.269 0.922 0.406- 190 1.09
318 0.310 0.943 0.497- 190 1.09
319 0.341 0.862 0.444- 190 1.09
320 0.225 0.920 0.967- 191 1.09
321 0.250 0.004 0.018- 191 1.08
322 0.321 0.936 0.996- 191 1.08
323 0.214 0.749 0.600- 192 1.09
324 0.303 0.795 0.585- 192 1.09
325 0.298 0.714 0.646- 192 1.09
326 0.454 0.304 0.752- 193 1.09
327 0.418 0.332 0.662- 193 1.09
328 0.361 0.344 0.745- 193 1.09
329 0.566 0.351 0.582- 194 1.09
330 0.501 0.274 0.592- 194 1.09
331 0.503 0.348 0.661- 194 1.09
332 0.418 0.276 0.469- 195 1.09
333 0.410 0.192 0.526- 195 1.09
334 0.352 0.204 0.444- 195 1.09
335 0.655 0.709 0.409- 196 1.09
336 0.729 0.656 0.453- 196 1.09
337 0.740 0.690 0.358- 196 1.09
338 0.498 0.762 0.064- 197 1.09
339 0.592 0.739 0.031- 197 1.09
340 0.567 0.723 0.128- 197 1.09
341 0.580 0.726 0.636- 198 1.09
342 0.539 0.807 0.591- 198 1.09
343 0.640 0.797 0.594- 198 1.09
344 0.869 0.207 0.367- 199 1.09
345 0.902 0.112 0.372- 199 1.09
346 0.803 0.131 0.382- 199 1.09
347 0.804 0.381 0.165- 200 1.09
348 0.894 0.345 0.194- 200 1.09
349 0.884 0.442 0.167- 200 1.09
350 0.704 0.327 0.503- 201 1.09
351 0.772 0.267 0.457- 201 1.09
352 0.673 0.255 0.438- 201 1.09
353 0.766 0.064 0.770- 202 1.09
354 0.695 0.055 0.699- 202 1.09
355 0.786 0.091 0.675- 202 1.09
356 0.761 0.237 0.003- 203 1.09
357 0.754 0.297 0.084- 203 1.09
358 0.671 0.272 0.032- 203 1.09
359 0.733 0.720 0.809- 204 1.09
360 0.698 0.759 0.723- 204 1.09
361 0.636 0.705 0.783- 204 1.09
362 0.851 0.560 0.552- 205 1.09
363 0.820 0.464 0.557- 205 1.09
364 0.757 0.538 0.584- 205 1.09
365 0.848 0.767 0.134- 206 1.09
366 0.917 0.826 0.090- 206 1.09
367 0.947 0.750 0.151- 206 1.10
368 0.088 0.319 0.933- 207 1.09
369 0.038 0.233 0.912- 207 1.09
370 0.998 0.301 0.977- 207 1.09
371 0.165 0.779 0.128- 208 1.09
372 0.252 0.755 0.083- 208 1.09
373 0.177 0.795 0.029- 208 1.08
374 0.445 0.076 0.216- 209 1.09
375 0.467 0.028 0.303- 209 1.09
376 0.401 0.105 0.302- 209 1.09
377 0.426 0.520 0.593- 210 1.09
378 0.520 0.501 0.559- 210 1.09
379 0.444 0.520 0.493- 210 1.09
380 0.590 0.973 0.022- 211 1.08
381 0.666 0.912 0.997- 211 1.09
382 0.572 0.890 0.968- 211 1.09
383 0.859 0.085 0.751- 212 1.09
384 0.867 0.164 0.688- 212 1.09
385 0.948 0.132 0.739- 212 1.09
386 0.829 0.340 0.249- 213 1.09
387 0.771 0.364 0.328- 213 1.09
388 0.772 0.424 0.246- 213 1.09
389 0.147 0.727 0.393- 214 1.09
390 0.230 0.778 0.365- 214 1.09
391 0.233 0.677 0.374- 214 1.09
392 0.616 0.460 0.419- 121 1.05
393 0.140 0.691 0.562- 215 1.09
394 0.093 0.607 0.531- 215 1.09
395 0.177 0.638 0.484- 215 1.09
396 0.053 0.492 0.489- 84 1.05
397 0.189 0.579 0.747- 86 1.05
398 0.979 0.567 0.681- 144 1.05
399 0.413 0.634 0.627- 123 1.05
400 0.395 0.789 0.606- 124 1.05
401 0.364 0.593 0.133- 80 1.05
402 0.518 0.518 0.055- 108 1.05
403 0.378 0.718 0.072- 119 1.05
404 0.593 0.679 0.210- 216 1.09
405 0.624 0.776 0.215- 216 1.09
406 0.618 0.720 0.299- 216 1.09
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)
0.066296690 0.057248890 0.030541580
0.251886090 0.094330200 0.460682760
0.100291490 0.225634500 0.037793820
0.340793620 0.187965090 0.334649120
0.053359780 0.150209240 0.475842930
0.242847560 0.088863340 0.958066530
0.999080130 0.307783740 0.432650750
0.258867830 0.237142250 0.859002240
0.109340600 0.456531580 0.995330750
0.236443120 0.317144380 0.389750170
0.103207700 0.644215800 0.073743200
0.240620630 0.633763770 0.176435000
0.121815930 0.452089200 0.378451170
0.276189550 0.422471000 0.947546460
0.267629850 0.600868970 0.857499630
0.081865780 0.796481480 0.983755560
0.217774550 0.837581650 0.505525900
0.063873400 0.912913590 0.143234220
0.243205600 0.893343130 0.103799260
0.052405720 0.796511550 0.501127950
0.247613610 0.770313880 0.889261030
0.067665300 0.886473330 0.658479870
0.248793390 0.829384920 0.710007800
0.438573390 0.086868690 0.041594520
0.561695150 0.117160410 0.474877040
0.439895700 0.235051440 0.158596280
0.534083710 0.152520690 0.295171130
0.400142210 0.084260020 0.576943230
0.590965880 0.086469190 0.925917860
0.361994680 0.210594530 0.702562390
0.576178350 0.242997870 0.845563650
0.451336280 0.398836580 0.052191040
0.436375050 0.389060840 0.544738240
0.714193780 0.592694860 0.201740490
0.304009520 0.281547560 0.551455960
0.577962730 0.405017850 0.915499410
0.427984450 0.584624550 0.753646720
0.585573810 0.576384300 0.816854760
0.415892380 0.807213190 0.975337020
0.657145110 0.576708000 0.361364350
0.425539170 0.933279220 0.112345930
0.591408490 0.859529720 0.103189960
0.593330310 0.747208620 0.895203970
0.411861490 0.910796750 0.665250070
0.588872270 0.840607760 0.717759570
0.760791280 0.053608760 0.994331060
0.872949970 0.162829290 0.499860830
0.887002780 0.358052400 0.055186490
0.041179240 0.361612390 0.127750700
0.708138900 0.199746550 0.562412890
0.924328210 0.063229130 0.908591100
0.708477640 0.188368910 0.739579370
0.862282210 0.206498930 0.821810380
0.743779510 0.370620810 0.964300520
0.027132050 0.491040620 0.239997280
0.829845490 0.666520490 0.104650370
0.971134100 0.664698070 0.219148780
0.886230040 0.443547300 0.325107550
0.839458070 0.376922700 0.822286220
0.722354740 0.621626480 0.709267640
0.852889020 0.513422450 0.683872930
0.766246740 0.788303580 0.991639890
0.907500470 0.758106940 0.392729440
0.764060460 0.920282250 0.116283650
0.900601160 0.860997640 0.224345210
0.771764120 0.726665040 0.541469920
0.921862440 0.792187550 0.873698620
0.772564160 0.870790380 0.648630860
0.911322340 0.926399110 0.759475410
0.009298700 0.982430830 0.083819530
0.249019830 0.138708690 0.360410720
0.038851610 0.149705050 0.072972290
0.335854300 0.288969360 0.366403760
0.965652690 0.112590350 0.530658970
0.232793500 0.194219090 0.955027710
0.064515270 0.253308780 0.493989490
0.329901710 0.172272500 0.802196740
0.178492540 0.043723780 0.039714220
0.033815690 0.053207630 0.927723360
0.345360450 0.628773810 0.177565240
0.207557760 0.655339400 0.079057100
0.222727260 0.420453920 0.364187970
0.095771470 0.530173340 0.309614620
0.110684990 0.487995590 0.475825590
0.245132220 0.672841150 0.930911620
0.219566210 0.626145660 0.767815230
0.199780640 0.400363430 0.018916970
0.072248480 0.690026470 0.979135970
0.123525120 0.867795940 0.472883020
0.956910050 0.828008590 0.462071790
0.077108560 0.702990950 0.458852850
0.053369030 0.789938430 0.610086010
0.347678340 0.868458650 0.745372570
0.185057730 0.835334430 0.952701340
0.000077270 0.850176590 0.928385590
0.412828840 0.038082530 0.128614670
0.528346520 0.191618880 0.399370600
0.451823240 0.192857150 0.057227010
0.532443280 0.232292960 0.217537090
0.324098270 0.146592600 0.524373180
0.351934240 0.998457970 0.625334220
0.606196060 0.191857700 0.935778420
0.440064160 0.145975640 0.656708870
0.618789030 0.341159320 0.840213020
0.603779240 0.186257280 0.758579700
0.535830560 0.042481760 0.010631880
0.409281830 0.340131680 0.141052170
0.516549180 0.470864980 0.091233230
0.720562200 0.535574020 0.288874720
0.797328960 0.574697740 0.141389780
0.712088410 0.694322070 0.227141140
0.341869440 0.372550510 0.586523830
0.216092970 0.301014150 0.493712080
0.279426930 0.218612430 0.635251040
0.526173350 0.492948820 0.868250180
0.655525580 0.541052930 0.741163480
0.517356090 0.635885550 0.764877100
0.507351570 0.342435960 0.977848270
0.354161670 0.768545570 0.050438280
0.516186740 0.905445340 0.164825130
0.645056560 0.508235670 0.439514740
0.231832150 0.738125490 0.478651540
0.375007790 0.622814670 0.671627430
0.419675440 0.839862650 0.588586900
0.700304660 0.863930400 0.739416570
0.519340680 0.933033740 0.704581140
0.513992330 0.745311080 0.977212300
0.356729180 0.803452370 0.880457740
0.079200700 0.455643190 0.155941080
0.120775510 0.294036340 0.115558590
0.988862240 0.370732730 0.037693880
0.783562830 0.122210940 0.548613550
0.896705130 0.166456130 0.914656250
0.729265810 0.250861650 0.654764240
0.908794060 0.298955450 0.805639380
0.757857810 0.223621100 0.826136470
0.860031990 0.006277930 0.976338750
0.689423560 0.035692110 0.913505670
0.832245190 0.419578760 0.990707210
0.951720280 0.560215900 0.207906080
0.061579880 0.699108290 0.163400550
0.883598390 0.717307100 0.182882500
0.977945200 0.410342580 0.285534990
0.957693480 0.511240090 0.683032720
0.820003160 0.596602370 0.738386920
0.750991850 0.338886140 0.864514730
0.741673610 0.723810690 0.072839370
0.848380790 0.816726060 0.318026990
0.810637410 0.878054370 0.030554400
0.840328990 0.944614350 0.192068140
0.841190290 0.687384780 0.456746460
0.858654740 0.858657480 0.817870250
0.821552730 0.778635470 0.619668370
0.016158790 0.888470470 0.754166630
0.858431370 0.938454450 0.664895610
0.677621950 0.818979310 0.921568000
0.362565620 0.183991330 0.222360230
0.148342510 0.098798170 0.505300050
0.300313200 0.337183210 0.878959320
0.084583510 0.535410580 0.071181290
0.055199030 0.369100000 0.363795360
0.235183620 0.503749740 0.888419350
0.371387420 0.597520480 0.841931680
0.070166870 0.820552020 0.088713760
0.338388260 0.881845660 0.159053440
0.167133380 0.949461970 0.162897230
0.199414640 0.768125340 0.788783210
0.179163080 0.912765170 0.675209080
0.477614240 0.047281890 0.502190920
0.354357200 0.064555360 0.969047070
0.637054380 0.642625550 0.889584250
0.368381960 0.452799790 0.000840390
0.436281100 0.912464250 0.002537870
0.687040970 0.853380400 0.158126470
0.540634040 0.772025480 0.796283510
0.717853020 0.014327570 0.086845410
0.602668370 0.161687960 0.568300050
0.978616030 0.695498670 0.329477520
0.816162460 0.424096890 0.729320150
0.659738330 0.437838010 0.976860260
0.006899090 0.895564380 0.241038530
0.722698770 0.642481560 0.597902490
0.908376400 0.025760900 0.807712270
0.850078800 0.742776050 0.938198020
0.418331000 0.139596180 0.390841030
0.037576320 0.134968170 0.371259350
0.936725440 0.369874990 0.494009980
0.119580840 0.501308230 0.898181450
0.168621760 0.257832730 0.331891450
0.292152420 0.897620650 0.458044950
0.261639110 0.943682170 0.011508960
0.267993320 0.765189240 0.626511510
0.403193920 0.307891590 0.716742870
0.509560720 0.334669680 0.600724050
0.378718740 0.233576360 0.491022440
0.699781060 0.667464330 0.399288420
0.558685360 0.760452820 0.079059510
0.586805230 0.787045450 0.625045710
0.860736750 0.151986100 0.394085680
0.865039400 0.384421670 0.156014080
0.715365320 0.269548180 0.481459690
0.742355270 0.089279080 0.718590650
0.731146770 0.285097640 0.027364330
0.694468530 0.710974090 0.761482600
0.816428280 0.519640270 0.583544590
0.903280860 0.793514540 0.141418370
0.050937300 0.274799260 0.956698650
0.205289830 0.795167020 0.083693180
0.453307260 0.083177890 0.277134900
0.458947540 0.493548640 0.547886570
0.606166130 0.914624100 0.012855260
0.886670220 0.140118160 0.741381730
0.806046670 0.386931810 0.282473240
0.208955640 0.729347470 0.397083730
0.125050230 0.656721810 0.512824550
0.631356350 0.719022550 0.238543690
0.169783610 0.193407050 0.011775470
0.034881690 0.943680680 0.610748170
0.190633010 0.245563860 0.815340150
0.047841880 0.404323740 0.991737090
0.209848370 0.562282360 0.200487440
0.215811500 0.692421730 0.227184730
0.872105050 0.431705560 0.872955040
0.223107580 0.845668230 0.586443360
0.274228560 0.016355710 0.454132930
0.217458460 0.058976590 0.886777910
0.604205540 0.111653150 0.287603710
0.866871510 0.280207950 0.042321460
0.495179800 0.250633340 0.846227770
0.646359520 0.573343100 0.161131480
0.442914670 0.505420950 0.742195430
0.584625920 0.592791170 0.327968740
0.620866130 0.072611770 0.440940170
0.547357560 0.073652780 0.858262830
0.990873990 0.334258670 0.185660720
0.771313530 0.133952140 0.002452940
0.730061500 0.898395670 0.584857690
0.952381970 0.256077680 0.390570180
0.879198150 0.654460820 0.040962500
0.436850850 0.363613400 0.467358930
0.886082990 0.433673070 0.405841880
0.876000040 0.522437340 0.307543690
0.956546410 0.737934830 0.823598420
0.878874080 0.242025600 0.517689970
0.714311290 0.774765370 0.509344460
0.414189850 0.158276960 0.244041480
0.135768500 0.068507890 0.452544830
0.315585900 0.310216050 0.932741820
0.146439370 0.535348660 0.075865110
0.015624240 0.411406140 0.386280520
0.281637120 0.487083840 0.851005430
0.358779390 0.651741980 0.814231430
0.126616310 0.843623340 0.078432300
0.351296630 0.821442310 0.163709150
0.170342300 0.009681510 0.148001090
0.140945820 0.788071880 0.794951790
0.201481370 0.934933770 0.621688220
0.502803480 0.995485150 0.525078690
0.359072260 0.125582790 0.959348850
0.696798710 0.646959670 0.873292560
0.336833000 0.428315420 0.048277690
0.494084420 0.926556830 0.985366820
0.707749990 0.794916140 0.156031970
0.485764030 0.797013300 0.810866920
0.726447330 0.055922620 0.132132280
0.566033250 0.208723390 0.585081920
0.930119030 0.657079150 0.332537220
0.874823720 0.407221900 0.718347190
0.676478490 0.495165680 0.960269470
0.036974010 0.852654460 0.274266500
0.687768860 0.689994710 0.617430960
0.969053940 0.013826650 0.813358120
0.813361540 0.756888330 0.890187520
0.341570160 0.242198320 0.225957550
0.165596670 0.157590860 0.514622870
0.244048360 0.352762980 0.857720950
0.047154620 0.553421590 0.024915190
0.102365130 0.339294080 0.390719350
0.237427530 0.531758080 0.943751630
0.355761440 0.539238970 0.827160050
0.014799400 0.839978530 0.068243270
0.330582680 0.904831050 0.216240900
0.179619830 0.942942190 0.223305230
0.197854170 0.709631860 0.769375620
0.181700610 0.958347110 0.717273550
0.447856580 0.032388750 0.449847970
0.332562810 0.035546990 0.019560690
0.633687190 0.616580630 0.945825360
0.394035090 0.424745080 0.951684660
0.397124890 0.949113690 0.971346910
0.677027810 0.869036870 0.217408450
0.529363570 0.718457090 0.768163590
0.657076590 0.005486680 0.078840580
0.600381710 0.118427160 0.612778270
0.986480890 0.751022960 0.302643360
0.792031650 0.466019810 0.768313760
0.642176920 0.437800170 0.036399770
0.005876140 0.948693080 0.273170350
0.782381160 0.627818020 0.606326640
0.860162820 0.999153940 0.836362340
0.880920900 0.776674540 0.979929710
0.441107240 0.179160660 0.432673300
0.394283870 0.090398050 0.420182650
0.463433560 0.121211540 0.353576620
0.988627490 0.168184890 0.352673380
0.087985940 0.153046330 0.339952010
0.027041770 0.074738090 0.360527070
0.939460510 0.428459610 0.473875210
0.878033680 0.349657190 0.491055990
0.956466170 0.367352600 0.552819080
0.064076640 0.502975710 0.870308530
0.141554310 0.559015440 0.903912480
0.158605920 0.467410520 0.863773540
0.156846530 0.286371690 0.278077150
0.193903820 0.202388600 0.320752710
0.115665350 0.250427250 0.363412200
0.268519290 0.922428820 0.406252740
0.309901650 0.942884110 0.496502410
0.341045450 0.862287780 0.443600580
0.225026950 0.920215650 0.967371820
0.249983070 0.003835880 0.018123300
0.320623490 0.935918230 0.995514100
0.214288600 0.748806270 0.600174740
0.303153340 0.795119350 0.585041160
0.297816500 0.714365370 0.646042950
0.453962730 0.303785750 0.752224340
0.418180290 0.332095250 0.661762750
0.361313110 0.344178460 0.744629630
0.566337740 0.350821480 0.581803130
0.501252850 0.273822580 0.591799880
0.503395780 0.347749080 0.661084460
0.418248450 0.276180740 0.469198000
0.409943190 0.192388940 0.525555390
0.351523810 0.204434520 0.443587460
0.654691000 0.709092120 0.408872550
0.728904020 0.655864590 0.452840600
0.740387100 0.690102010 0.358134060
0.498437770 0.761779810 0.063932700
0.591678250 0.738706890 0.031225110
0.566679990 0.723472010 0.128203940
0.580251130 0.726332200 0.636346570
0.539115210 0.806944810 0.590680570
0.639874230 0.796751650 0.594389260
0.868888420 0.206955730 0.366557080
0.902442960 0.111523260 0.372409900
0.803448020 0.131119110 0.381994620
0.803793360 0.381028760 0.165293860
0.894104790 0.345259450 0.194299180
0.884489850 0.442352210 0.166941060
0.704468900 0.326914960 0.502502370
0.772365810 0.266999480 0.456944020
0.673499170 0.255181100 0.437931630
0.765912390 0.064191190 0.770216580
0.694722160 0.054911380 0.698731270
0.786203360 0.091298290 0.674671500
0.761475460 0.236722640 0.002898660
0.753993380 0.297431770 0.083729600
0.670831490 0.271510860 0.031970510
0.733043390 0.719699130 0.809464210
0.698041360 0.759445000 0.723052250
0.636354300 0.705393190 0.782518290
0.850563880 0.560442420 0.551621580
0.820337790 0.463833040 0.556665160
0.757203000 0.538157300 0.584188270
0.847514530 0.767022500 0.133958430
0.917374540 0.825507470 0.090084610
0.947308780 0.750278930 0.150847440
0.087902810 0.318704630 0.933422720
0.037750590 0.233183560 0.912478970
0.998320320 0.300510770 0.977038530
0.165172410 0.778987910 0.128286460
0.252288090 0.754781500 0.082644890
0.176596140 0.794694580 0.029006260
0.445498990 0.076083930 0.215997140
0.467221300 0.028306400 0.302583520
0.400734630 0.104769260 0.302355340
0.426094130 0.520418810 0.593149190
0.519519230 0.501321300 0.558843110
0.444251640 0.519534480 0.493431280
0.589661420 0.973400700 0.021546250
0.666137150 0.912104630 0.996829130
0.571737840 0.889762020 0.967583500
0.859178680 0.085442720 0.750526870
0.867051900 0.164473230 0.687761760
0.948306420 0.132233180 0.739120920
0.829182330 0.340382670 0.248824000
0.770585110 0.363880270 0.327852750
0.771761270 0.423769740 0.246121240
0.147068280 0.726792590 0.393120410
0.229676510 0.778108950 0.364629500
0.233385010 0.677308120 0.374132030
0.616447920 0.459845670 0.419119980
0.140165430 0.691039130 0.562141790
0.093009110 0.606775940 0.531336660
0.176816040 0.638278500 0.483741300
0.052519860 0.492391780 0.488584230
0.188998850 0.578891260 0.747495670
0.978752050 0.567116760 0.680924340
0.413068550 0.634316950 0.626976180
0.394896100 0.788547950 0.606432830
0.364057130 0.593018990 0.133436370
0.518198730 0.518040060 0.054659700
0.378169830 0.718367680 0.071923720
0.593388860 0.679398560 0.209631050
0.623640570 0.775964080 0.215102760
0.618325370 0.719667110 0.299194490
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
----------------------------------------------------------------------------------------
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= 818
number of dos NEDOS = 301 number of ions NIONS = 406
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 729000
max r-space proj IRMAX = 1 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 60 190
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 = Si69C60O87H190 LKU21-V2
POSCAR = Si69C60O87H190 LKU21-V2
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-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.705E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 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 = 1228.0000 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; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.34 90.00
Fermi-wavevector in a.u.,A,eV,Ry = 0.998351 1.886609 13.560982 0.996704
Thomas-Fermi vector in A = 2.130568
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 204
reciprocal 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 : 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)
0.06629669 0.05724889 0.03054158
0.25188609 0.09433020 0.46068276
0.10029149 0.22563450 0.03779382
0.34079362 0.18796509 0.33464912
0.05335978 0.15020924 0.47584293
0.24284756 0.08886334 0.95806653
0.99908013 0.30778374 0.43265075
0.25886783 0.23714225 0.85900224
0.10934060 0.45653158 0.99533075
0.23644312 0.31714438 0.38975017
0.10320770 0.64421580 0.07374320
0.24062063 0.63376377 0.17643500
0.12181593 0.45208920 0.37845117
0.27618955 0.42247100 0.94754646
0.26762985 0.60086897 0.85749963
0.08186578 0.79648148 0.98375556
0.21777455 0.83758165 0.50552590
0.06387340 0.91291359 0.14323422
0.24320560 0.89334313 0.10379926
0.05240572 0.79651155 0.50112795
0.24761361 0.77031388 0.88926103
0.06766530 0.88647333 0.65847987
0.24879339 0.82938492 0.71000780
0.43857339 0.08686869 0.04159452
0.56169515 0.11716041 0.47487704
0.43989570 0.23505144 0.15859628
0.53408371 0.15252069 0.29517113
0.40014221 0.08426002 0.57694323
0.59096588 0.08646919 0.92591786
0.36199468 0.21059453 0.70256239
0.57617835 0.24299787 0.84556365
0.45133628 0.39883658 0.05219104
0.43637505 0.38906084 0.54473824
0.71419378 0.59269486 0.20174049
0.30400952 0.28154756 0.55145596
0.57796273 0.40501785 0.91549941
0.42798445 0.58462455 0.75364672
0.58557381 0.57638430 0.81685476
0.41589238 0.80721319 0.97533702
0.65714511 0.57670800 0.36136435
0.42553917 0.93327922 0.11234593
0.59140849 0.85952972 0.10318996
0.59333031 0.74720862 0.89520397
0.41186149 0.91079675 0.66525007
0.58887227 0.84060776 0.71775957
0.76079128 0.05360876 0.99433106
0.87294997 0.16282929 0.49986083
0.88700278 0.35805240 0.05518649
0.04117924 0.36161239 0.12775070
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position of ions in cartesian coordinates (Angst):
1.16416988 1.00529051 0.53631014
4.42311974 1.65643831 8.08958927
1.76111856 3.96214182 0.66365948
5.98433597 3.30066698 5.87643855
0.93699774 2.63767425 8.35580185
4.26440315 1.56044025 16.82364827
17.54384708 5.40468247 7.59734717
4.54571909 4.16421791 15.08407933
1.92002094 8.01669454 17.47800797
4.15194119 5.56905531 6.84401299
1.81232721 11.31242945 1.29493059
4.22529826 11.12889180 3.09819860
2.13908773 7.93868635 6.64560255
4.84988850 7.41859076 16.63891584
4.69958017 10.55125911 15.05769350
1.43756310 13.98621479 17.27474763
3.82412110 14.70793377 8.87703480
1.12161690 16.03076264 2.51519290
4.27069034 15.68710536 1.82271501
0.92024444 13.98674282 8.79980680
4.34809499 13.52671173 15.61542369
1.18820267 15.56647167 11.56290652
4.36881193 14.56399920 12.46773697
7.70134873 1.52541420 0.73039977
9.86336683 2.05733680 8.33884082
7.72456849 4.12750329 2.78495068
9.37850995 2.67826332 5.18320504
7.02649721 1.47960595 10.13112312
10.37736085 1.51839898 16.25911762
6.35662658 3.69803995 12.33699557
10.11769183 4.26704260 14.84809769
7.92546508 7.00357034 0.91647466
7.66274588 6.83190835 9.56560349
12.54124278 10.40772174 3.54256300
5.33840717 4.94397515 9.68356666
10.14902554 7.11211345 16.07616964
7.51540694 10.26600710 13.23403640
10.28267610 10.12130831 14.34396959
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11.53946813 10.12699248 6.34555799
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10.41888024 13.12098337 15.71978171
7.23228776 15.99359093 11.68179123
10.34059706 14.76107227 12.60385805
13.35949488 0.94136983 17.46045341
15.32900147 2.85928233 8.77755617
15.57576882 6.28740014 0.96907476
0.72310745 6.34991357 2.24330229
12.43491908 3.50754942 9.87597035
16.23120337 1.11030352 15.95485972
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15.14167561 3.62612121 14.43099027
13.06076820 6.50810142 16.93311713
0.47643880 8.62267329 4.21435224
14.57208680 11.70409980 1.83766050
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15.56219950 7.78869059 5.70888858
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15.93570825 13.31235787 6.89632897
13.41690168 16.16015631 2.04194089
15.81455637 15.11911856 3.93950189
13.55217795 12.76023810 9.50821180
16.18790445 13.91081338 15.34214777
13.56622665 15.29107907 11.38995790
16.00282029 16.26756837 13.33638820
0.16328517 17.25148537 1.47187095
4.37278821 2.43572460 6.32881224
0.68223427 2.62882068 1.28139341
5.89760151 5.07430196 6.43405003
16.95686124 1.97708655 9.31837151
4.08785386 3.41048722 16.77028659
1.13288814 4.44810218 8.67445544
5.79307403 3.02510510 14.08657475
3.13432900 0.76778958 0.69738170
0.59380352 0.93432598 16.29082220
6.06452950 11.04126810 3.11804561
3.64471427 11.50775986 1.38824268
3.91109069 7.38317084 6.39514075
1.68174701 9.30984385 5.43683273
1.94362842 8.56920256 8.35549736
4.30452178 11.81509059 16.34680805
3.85558265 10.99511779 13.48283544
3.50814804 7.03038183 0.33218199
1.26868331 12.11686481 17.19362763
2.16910111 15.23849671 8.30382583
16.80334048 14.53983084 8.11398063
1.35402631 12.34452108 8.05745605
0.93716017 13.87131883 10.71311034
6.10523165 15.25013389 13.08874233
3.24961374 14.66847259 16.72943553
0.00135686 14.92910092 16.30245096
7.24927443 0.66872923 2.25847361
9.27776489 3.36482753 7.01294774
7.93401609 3.38657155 1.00490630
9.34970400 4.07906438 3.81995130
5.69116562 2.57416606 9.20799304
6.17996525 17.53292195 10.98086890
10.64480281 3.36902121 16.43226906
7.72752665 2.56333224 11.53180776
10.86593537 5.99075766 14.75414063
10.60236345 3.27067784 13.32065953
9.40918463 0.74597971 0.18669581
7.18698893 5.97271230 2.47687611
9.07060360 8.26838905 1.60205552
12.65307223 9.40467979 5.07264008
14.00109654 10.09169231 2.48280454
12.50427248 12.19229555 3.98859842
6.00322737 6.54198696 10.29935845
3.79459255 5.28580847 8.66958412
4.90673689 3.83883427 11.15500826
9.23960403 8.65618128 15.24647316
11.51102918 9.50088945 13.01483071
9.08477294 11.16615026 13.43124188
8.90909357 6.01317546 17.17101562
6.21907893 13.49566021 0.88569620
9.06423915 15.89962017 2.89432928
11.32719319 8.92461837 7.71787883
4.07097255 12.96148360 8.40512104
6.58513679 10.93662561 11.79377767
7.36950073 14.74798813 10.33558596
12.29734983 15.17061782 12.98415497
9.11962234 16.38407247 12.37244482
9.02570531 13.08766256 17.15984799
6.26416440 14.10862362 15.46083791
1.39076429 8.00109442 2.73832536
2.12081796 5.16327813 2.02920884
17.36442093 6.51006674 0.66190453
13.75936329 2.14602411 9.63365394
15.74614208 2.92296964 16.06136375
12.80590762 4.40513057 11.49766005
15.95842369 5.24965770 14.14702751
13.30798314 3.92678652 14.50695641
15.10216174 0.11024045 17.14450845
12.10627771 0.62675345 16.04115957
14.61422554 7.36780303 17.39681861
16.71220812 9.83739120 3.65083076
1.08134269 12.27634157 2.86931366
15.51598773 12.59591268 3.21141670
17.17271771 7.20561570 5.01399442
16.81709751 8.97737598 11.99405456
14.39925549 10.47633762 12.96607432
13.18741689 5.95084062 15.18087866
13.02378859 12.71011572 1.27905934
14.89756667 14.34170961 5.58455394
14.23479292 15.41863474 0.53653526
14.75617706 16.58742799 3.37271654
14.77130149 12.07047674 8.02046784
15.07797723 15.07802535 14.36180159
14.42646594 13.67283885 10.88137658
0.28374835 15.60154145 13.24316602
15.07405486 16.47926014 11.67556691
11.89904144 14.38127668 16.18273408
6.36665229 3.23088775 3.90464564
2.60489448 1.73489587 8.87306888
5.27349979 5.92093717 15.43452566
1.48528644 9.40180978 1.24994345
0.96929497 6.48139600 6.38824652
4.12982437 8.84584543 15.60064379
6.52156310 10.49245963 14.78432030
1.23213024 14.40889347 1.55781363
5.94209785 15.48520979 2.79297841
2.93486215 16.67255219 2.86047536
3.50172108 13.48828097 13.85103317
3.14610368 16.02815639 11.85667144
8.38690605 0.83026999 8.81847256
6.22251243 1.13359212 17.01646655
11.18667491 11.28450466 15.62109943
6.46878722 7.95116431 0.01475725
7.66109612 16.02287223 0.04456500
12.06443943 14.98535982 2.77670081
9.49353374 13.55676743 13.98273844
12.60549903 0.25159213 1.52500540
10.58285658 2.83924058 9.97934888
17.18449749 12.21295665 5.78562525
14.33181280 7.44714139 12.80686183
11.58500507 7.68843546 17.15366617
0.12114802 15.72611051 4.23263659
12.69059040 11.28197619 10.49916772
15.95108958 0.45236140 14.18342746
14.92738373 13.04314744 16.47475723
7.34589236 2.45130892 6.86316849
0.65984018 2.37004107 6.51931419
16.44889873 6.49500482 8.67481525
2.09983955 8.80297252 15.77206626
2.96099811 4.52754274 5.82801386
5.13019650 15.76221861 8.04326932
4.59438277 16.57105891 0.20209734
4.70596270 13.43672305 11.00154212
7.08008524 5.40657632 12.58600480
8.94788624 5.87679958 10.54871432
6.65030107 4.10160088 8.62235405
12.28815541 11.72067363 7.01150466
9.81051492 13.35355152 1.38828500
10.30429984 13.82051810 10.97580267
15.11453733 2.66887592 6.92014454
15.19009186 6.75044453 2.73960724
12.56181502 4.73326604 8.45443216
13.03575854 1.56774064 12.61845181
12.83893728 5.00631456 0.48051763
12.19486739 12.48470502 13.37163446
14.33648060 9.12488314 10.24704300
15.86161190 13.93411532 2.48330658
0.89445899 4.82547501 16.79962829
3.60488941 13.96313287 1.46965224
7.96007549 1.46060375 4.86648884
8.05911880 8.66671412 9.62088817
10.64427724 16.06079920 0.22573837
15.56992906 2.46047489 13.01866318
14.15417953 6.79452258 4.96023009
3.66926104 12.80734157 6.97279030
2.19588204 11.53203498 9.00519910
11.08661751 12.62603598 4.18882720
2.98140019 3.39622780 0.20677725
0.61252248 16.57103274 10.72473787
3.34751566 4.31210138 14.31737303
0.84010341 7.09992487 17.41490330
3.68493738 9.87367824 3.52055945
3.78964994 12.15892558 3.98936386
15.31416468 7.58074963 15.32909050
3.91776910 14.84993412 10.29794540
4.81545351 0.28720627 7.97457425
3.81857056 1.03562892 15.57182010
10.60984928 1.96062931 5.05032115
15.22226372 4.92045160 0.74316484
8.69535729 4.40112145 14.85975964
11.35007317 10.06790484 2.82946879
7.77758161 8.87519188 13.03295175
10.26603116 10.40941295 5.75913107
10.90240924 1.27506268 7.74290939
9.61159875 1.29334282 15.07109529
17.39974726 5.86958225 3.26020224
13.54426559 2.35219958 0.04307363
12.81987994 15.77582797 10.27010104
16.72382739 4.49672406 6.85841236
15.43871951 11.49233200 0.71930150
7.67110093 6.38505130 8.20682281
15.55961730 7.61529911 7.12658341
15.38256070 9.17399969 5.40046720
16.79695496 12.95813561 14.46238826
15.43302884 4.24996954 9.09063587
12.54330625 13.60487990 8.94408872
7.27317377 2.77934342 4.28536839
2.38409486 1.20299855 7.94668721
5.54168840 5.44739384 16.37894636
2.57147534 9.40072247 1.33219133
0.27436165 7.22429182 6.78308593
4.94554783 8.55319223 14.94365535
6.30016609 11.44458917 14.29790391
2.22338240 14.81402585 1.37727119
6.16876882 14.42452696 2.87473267
2.99121079 0.17000732 2.59889914
2.47500860 13.83854221 13.95935343
3.53801286 16.41743700 10.91684514
8.82922911 17.48071923 9.22038180
6.30530889 2.20523379 16.84616581
12.23578535 11.36061181 15.33501735
5.91478748 7.52121878 0.84775624
8.67612242 16.27033793 17.30304136
12.42808982 13.95872742 2.73992139
8.53001637 13.99555355 14.23882312
12.75641511 0.98200121 2.32024284
9.93954387 3.66518273 10.27403852
16.33289017 11.53830987 5.83935358
15.36190452 7.15081656 12.61417666
11.87896228 8.69510934 16.86233189
0.64926362 14.97261232 4.81611974
12.07722118 12.11630711 10.84208766
17.01658719 0.24279597 14.28256859
14.28262864 13.29095907 15.63169285
5.99797201 4.25300250 3.96781458
2.90787753 2.76729550 9.03677760
4.28548920 6.19451793 15.06157988
0.82803513 9.71808312 0.43751074
1.79753168 5.95800404 6.86103179
4.16922743 9.33767188 16.57227862
6.24717089 9.46903631 14.52493048
0.25987746 14.75002299 1.19835182
5.80503186 15.88883324 3.79719020
3.15412421 16.55806486 3.92123984
3.47431923 12.46113546 13.51023589
3.19066271 16.82857525 12.59532354
7.86436154 0.56874645 7.89933035
5.83980294 0.62420514 0.34348572
11.12754706 10.82715586 16.60869332
6.91925618 7.45852360 16.71158263
6.97351307 16.66643640 17.05685174
11.88860834 15.26028744 3.81769238
9.29562429 12.61610650 13.48895264
11.53826492 0.09634610 1.38444058
10.54270283 2.07958093 10.76038642
17.32260443 13.18796318 5.31441740
13.90807577 8.18330786 13.49158963
11.27662672 7.68777099 0.63917996
0.10318502 16.65905048 4.79687135
13.73861317 11.02448443 10.64709580
15.10445912 17.54514319 14.68652269
15.46897100 13.63840492 17.20756571
7.74584313 3.14606119 7.59774315
6.92362476 1.58738976 7.37840733
8.13789331 2.12847464 6.20880545
17.36029872 2.95332667 6.19294455
1.54503311 2.68749355 5.96955730
0.47485348 1.31240086 6.33085535
16.49692656 7.52375075 8.32124869
15.41827142 6.13998026 8.62294318
16.79554595 6.45071166 9.70750304
1.12518580 8.83225347 15.28261779
2.48569368 9.81631113 15.87270315
2.78511996 8.20772873 15.16786336
2.75422507 5.02868688 4.88303475
3.40495108 3.55394382 5.63241759
2.03108355 4.39750251 6.38151823
4.71519873 16.19785008 7.13379811
5.44187297 16.55704497 8.71858232
5.98875810 15.14177342 7.78962618
3.95147324 16.15898681 16.98704916
4.38970271 0.06735805 0.31824515
5.63014848 16.43472412 17.48122760
3.76290782 13.14903810 10.53906843
5.32337265 13.96229579 10.27332277
5.22965774 12.54425590 11.34451420
7.97158554 5.33447777 13.20905941
7.34324589 5.83159259 11.62055389
6.34465821 6.04377376 13.07569630
9.94489071 6.16042519 10.21646296
8.80200005 4.80832450 10.39200589
8.83962990 6.10647384 11.60864312
7.34444278 4.84973379 8.23911688
7.19860242 3.37834979 9.22875265
6.17275810 3.58987017 7.78939580
11.49637396 12.45165763 7.17980198
12.79955459 11.51698220 7.95188094
13.00119748 12.11819130 6.28883409
8.75256724 13.37685346 1.12265821
10.38987007 12.97169299 0.54831293
9.95090062 12.70416850 2.25126119
10.18920984 12.75439343 11.17424577
9.46686309 14.16995086 10.37235081
11.23619148 13.99095897 10.43747541
15.25768066 3.63414262 6.43674232
15.84689838 1.95834845 6.53951784
14.10854723 2.30245157 6.70782553
14.11461140 6.69086503 2.90256018
15.70048011 6.06275594 3.41189360
15.53164177 7.76770481 2.93148501
12.37047388 5.74062670 8.82394162
13.56274362 4.68851087 8.02393699
11.82664543 4.48098012 7.69007942
13.44942157 1.12719730 13.52500314
12.19932113 0.96424383 12.26972110
13.80573100 1.60319797 11.84723154
13.37150908 4.15684956 0.05090047
13.24012375 5.22290188 1.47029178
11.77980096 4.76773070 0.56140216
12.87224193 12.63791672 14.21419153
12.25760628 13.33585420 12.69679751
11.17438151 12.38670442 13.74102117
14.93590173 9.84136890 9.68647494
14.40513159 8.14490818 9.77504021
13.29648468 9.45004219 10.25834602
14.88235515 13.46891510 2.35231003
16.10909692 14.49591117 1.58188575
16.63474218 13.17489801 2.64888105
1.54357334 5.59645330 16.39090296
0.66290036 4.09470331 16.02313071
17.53050482 5.27696912 17.15679659
2.90042752 13.67902770 2.25271024
4.43017886 13.25396314 1.45124427
3.10102822 13.95483682 0.50934993
7.82296226 1.33603381 3.79290978
8.20440603 0.49706038 5.31336661
7.03690010 1.83974821 5.30935977
7.48221292 9.13855430 10.41569978
9.12275768 8.80320203 9.81328501
7.80105880 9.12302547 8.66465328
10.35445454 17.09291629 0.37835215
11.69736835 16.01655730 17.50431952
10.03971647 15.62422107 16.99076626
15.08717762 1.50037416 13.17925184
15.22543136 2.88814992 12.07709651
16.65226074 2.32201464 12.97896336
14.56044171 5.97711969 4.36934944
13.53147453 6.38973754 5.75709429
13.55212790 7.44139663 4.32188897
2.58251900 12.76247788 6.90319440
4.03311952 13.66359316 6.40289402
4.09824078 11.89353059 6.56975845
10.82482548 8.07488997 7.35974685
2.46130495 12.13464712 9.87120983
1.63323997 10.65498551 9.33027175
3.10488966 11.20817046 8.49449723
0.92224874 8.64639966 8.57953908
3.31881981 10.16533053 13.12602397
17.18688600 9.95857031 11.95703141
7.25348374 11.13860564 11.00970172
6.93437552 13.84690200 10.64896049
6.39284320 10.41341346 2.34314266
9.09956970 9.09678345 0.95982433
6.64066221 12.61453646 1.26298052
10.41990838 11.93023871 3.68112124
10.95112841 13.62592924 3.77720447
10.85779350 12.63735445 5.25385524
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 49193
maximum and minimum number of plane-waves per node : 49193 49193
maximum number of plane-waves: 49193
maximum index in each direction:
IXMAX= 28 IYMAX= 28 IZMAX= 28
IXMIN= 0 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 1677574. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 332151. kBytes
fftplans : 200616. kBytes
grid : 452822. kBytes
one-center: 623. kBytes
wavefun : 661362. 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 1228.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4387 (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
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) : 0.8464896E+04 (-0.5435335E+05)
number of electron 1228.0000000 magnetization
augmentation part 1228.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 973.06752852
Ewald energy TEWEN = -12880.77012793
-Hartree energ DENC = -38423.01100613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2997.84455531
PAW double counting = 43147.13465854 -42125.53368805
entropy T*S EENTRO = 0.02725494
eigenvalues EBANDS = -1140.87169229
atomic energy EATOM = 55917.00818349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8464.89566639 eV
energy without entropy = 8464.86841145 energy(sigma->0) = 8464.88658141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2054
total energy-change (2. order) :-0.9768745E+04 (-0.9378126E+04)
number of electron 1228.0000000 magnetization
augmentation part 1228.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 973.06752852
Ewald energy TEWEN = -12880.77012793
-Hartree energ DENC = -38423.01100613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2997.84455531
PAW double counting = 43147.13465854 -42125.53368805
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -10909.60092996
atomic energy EATOM = 55917.00818349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1303.84923034 eV
energy without entropy = -1303.86082622 energy(sigma->0) = -1303.85309563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1113571E+04 (-0.1100482E+04)
number of electron 1228.0000000 magnetization
augmentation part 1228.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 973.06752852
Ewald energy TEWEN = -12880.77012793
-Hartree energ DENC = -38423.01100613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2997.84455531
PAW double counting = 43147.13465854 -42125.53368805
entropy T*S EENTRO = 0.01249550
eigenvalues EBANDS = -12023.17300924
atomic energy EATOM = 55917.00818349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2417.42040999 eV
energy without entropy = -2417.43290550 energy(sigma->0) = -2417.42457516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3876873E+02 (-0.3856100E+02)
number of electron 1228.0000000 magnetization
augmentation part 1228.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 973.06752852
Ewald energy TEWEN = -12880.77012793
-Hartree energ DENC = -38423.01100613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2997.84455531
PAW double counting = 43147.13465854 -42125.53368805
entropy T*S EENTRO = 0.01457994
eigenvalues EBANDS = -12061.94382173
atomic energy EATOM = 55917.00818349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2456.18913805 eV
energy without entropy = -2456.20371799 energy(sigma->0) = -2456.19399803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------