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 2024.05.14 20:08:54
running 14 mpi-ranks, on 1 nodes
distrk: each k-point on 14 cores, 1 groups
distr: one band on NCORE= 1 cores, 14 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = LKU-21SHH-V2 Si69C60O87H166 quasi-shifts, GW0, metallic from job 844 (CPU*14)
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 4764
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.73 0.32
NPAR = 14
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
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 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 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 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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: LKU-21SHH-V2 Si69C60O87H166 quasi-shifts
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 0.039 0.081 0.996- 218 1.48 138 1.68 71 1.96 70 2.00
2 0.261 0.079 0.389- 130 1.65 160 1.68 148 1.69 73 1.95
3 0.977 0.269 0.044- 217 1.48 229 1.63 139 1.65 71 1.89
4 0.312 0.231 0.301- 131 1.67 130 1.68 108 1.84 72 1.86
5 0.095 0.104 0.526- 133 1.65 132 1.65 135 1.67 73 1.95
6 0.281 0.105 0.786- 134 1.64 166 1.64 154 1.65 109 1.85
7 0.094 0.267 0.622- 143 1.64 135 1.65 137 1.67 194 1.69
8 0.268 0.273 0.704- 134 1.65 136 1.67 137 1.72 74 1.91
9 0.013 0.450 0.996- 221 1.48 139 1.77 81 1.91 75 1.92
10 0.252 0.404 0.365- 140 1.68 72 1.89 77 1.93 90 1.95
11 0.068 0.590 0.130- 200 1.69 76 1.94 75 1.97 82 1.97
12 0.241 0.535 0.227- 219 1.48 141 1.63 140 1.67 76 1.94
13 0.086 0.368 0.465- 143 1.64 142 1.66 145 1.67 77 1.87
14 0.292 0.406 0.846- 144 1.67 136 1.72 110 1.86 91 1.96
15 0.335 0.588 0.801- 144 1.71 111 1.86 80 1.92 79 1.98
16 0.078 0.767 0.002- 156 1.76 147 1.80 82 1.95 85 1.97
17 0.254 0.804 0.410- 151 1.68 184 1.69 146 1.69 125 1.84
18 0.098 0.920 0.127- 236 1.49 147 1.69 150 1.82 70 1.98
19 0.239 0.930 0.272- 146 1.64 148 1.65 150 1.69 149 1.72
20 0.081 0.849 0.464- 153 1.65 152 1.68 151 1.69 112 1.86
21 0.256 0.766 0.862- 189 1.66 79 1.96 83 2.00 85 2.03
22 0.091 0.941 0.622- 133 1.65 153 1.67 213 1.67 84 1.87
23 0.267 0.931 0.717- 154 1.66 155 1.68 84 1.88 83 1.96
24 0.410 0.106 0.908- 223 1.50 224 1.50 166 1.65 88 1.86
25 0.580 0.087 0.384- 159 1.67 157 1.68 181 1.72 98 1.96
26 0.411 0.289 0.176- 167 1.66 131 1.68 158 1.69 113 1.83
27 0.566 0.226 0.252- 225 1.50 158 1.66 157 1.69 86 1.91
28 0.422 0.082 0.494- 163 1.64 161 1.65 159 1.68 160 1.69
29 0.581 0.113 0.848- 162 1.64 187 1.67 196 1.74 88 1.86
30 0.437 0.249 0.584- 165 1.65 163 1.69 173 1.70 74 1.95
31 0.573 0.249 0.723- 164 1.57 162 1.76 165 1.77 87 1.96
32 0.415 0.389 0.025- 169 1.64 178 1.66 167 1.72 91 1.99
33 0.581 0.419 0.328- 202 1.65 172 1.66 168 1.68 86 1.92
34 0.395 0.551 0.127- 179 1.56 141 1.69 169 1.70 171 1.75
35 0.565 0.580 0.220- 171 1.65 168 1.69 170 1.70
36 0.446 0.394 0.460- 173 1.68 172 1.68 126 1.85 90 1.95
37 0.440 0.654 0.641- 226 1.49 177 1.67 80 1.90 93 1.91
38 0.583 0.663 0.744- 174 1.64 175 1.64 177 1.64 176 1.67
39 0.415 0.808 0.955- 227 1.51 189 1.67 114 1.85 94 1.89
40 0.607 0.767 0.376- 180 1.73 209 1.79 92 2.03 89 2.09
41 0.414 0.957 0.209- 149 1.58 183 1.59 115 1.83
42 0.585 0.929 0.272- 180 1.65 181 1.65 182 1.68 183 1.73
43 0.421 0.799 0.503- 186 1.66 184 1.73 93 1.91 92 2.02
44 0.592 0.815 0.850- 175 1.65 185 1.67 216 1.68 94 1.89
45 0.428 0.942 0.619- 155 1.65 161 1.65 186 1.65 188 1.65
46 0.569 0.966 0.745- 228 1.47 187 1.65 185 1.65 188 1.65
47 0.722 0.063 0.972- 196 1.66 190 1.69 191 1.72 101 1.89
48 0.931 0.078 0.438- 132 1.68 116 1.87 97 1.87 95 1.92
49 0.817 0.184 0.087- 191 1.63 117 1.84 96 1.90
50 0.897 0.175 0.271- 192 1.66 128 1.87 95 1.89 96 1.98
51 0.755 0.101 0.521- 193 1.67 97 1.92 99 1.93 98 2.02
52 0.903 0.003 0.905- 138 1.69 212 1.70 118 1.86 101 1.89
53 0.760 0.219 0.667- 193 1.67 195 1.74 119 1.87 87 1.89
54 0.926 0.287 0.717- 230 1.49 195 1.68 194 1.71 100 2.01
55 0.769 0.461 0.986- 207 1.64 198 1.64 197 1.65 206 1.65
56 0.994 0.318 0.325- 201 1.65 192 1.65 142 1.66 120 1.86
57 0.701 0.608 0.083- 232 1.49 198 1.67 170 1.69 104 1.94
58 0.983 0.599 0.300- 231 1.49 200 1.67 199 1.67 121 1.86
59 0.889 0.471 0.841- 206 1.68 81 1.92 103 1.93 100 1.98
60 0.719 0.707 0.649- 176 1.67 210 1.68 205 1.68 122 1.88
61 0.867 0.653 0.757- 204 1.66 203 1.67 205 1.69 103 1.90
62 0.729 0.785 0.976- 216 1.68 215 1.74 104 1.94 106 1.95
63 0.934 0.757 0.396- 199 1.65 152 1.67 208 1.69 105 1.86
64 0.696 0.942 0.113- 190 1.69 182 1.75 127 1.86 106 1.91
65 0.835 0.776 0.253- 237 1.49 235 1.49 123 1.87 105 1.89
66 0.771 0.767 0.495- 208 1.67 210 1.67 211 1.69 209 1.74
67 0.909 0.771 0.891- 203 1.67 215 1.74 156 1.76 107 1.98
68 0.802 0.916 0.618- 214 1.71 211 1.72 124 1.86 99 1.94
69 0.945 0.924 0.741- 213 1.68 214 1.69 212 1.70 107 1.94
70 0.076 0.026 0.091- 238 1.11 273 1.11 18 1.98 1 2.00
71 0.046 0.193 0.006- 274 1.11 239 1.11 3 1.89 1 1.96
72 0.237 0.303 0.327- 275 1.10 240 1.10 4 1.86 10 1.89
73 0.187 0.118 0.463- 276 1.11 241 1.11 5 1.95 2 1.95
74 0.340 0.291 0.623- 242 1.11 277 1.11 8 1.91 30 1.95
75 0.995 0.522 0.078- 243 1.11 278 1.11 9 1.92 11 1.97
76 0.165 0.536 0.145- 244 1.11 279 1.11 11 1.94 12 1.94
77 0.173 0.426 0.440- 280 1.10 245 1.11 13 1.87 10 1.93
78 0.003 0.484 0.533- 222 1.10 220 1.10 373 1.10 145 1.43
79 0.254 0.669 0.805- 246 1.11 281 1.11 21 1.96 15 1.98
80 0.374 0.588 0.697- 247 1.11 282 1.11 37 1.90 15 1.92
81 0.983 0.488 0.897- 248 1.11 283 1.11 9 1.91 59 1.92
82 0.082 0.695 0.088- 249 1.11 284 1.11 16 1.95 11 1.97
83 0.248 0.869 0.810- 250 1.11 285 1.11 23 1.96 21 2.00
84 0.189 0.904 0.646- 286 1.11 251 1.11 22 1.87 23 1.88
85 0.176 0.754 0.947- 252 1.11 287 1.11 16 1.97 21 2.03
86 0.606 0.327 0.272- 288 1.11 253 1.11 27 1.91 33 1.92
87 0.673 0.282 0.681- 254 1.11 289 1.11 53 1.89 31 1.96
88 0.502 0.159 0.904- 290 1.10 255 1.11 29 1.86 24 1.86
89 0.610 0.668 0.308- 256 1.11 291 1.11 40 2.09
90 0.348 0.429 0.416- 292 1.11 257 1.11 10 1.95 36 1.95
91 0.363 0.368 0.925- 258 1.11 293 1.11 14 1.96 32 1.99
92 0.505 0.759 0.433- 381 1.11 382 1.11 43 2.02 40 2.03
93 0.386 0.723 0.574- 294 1.11 259 1.11 37 1.91 43 1.91
94 0.492 0.839 0.883- 260 1.11 295 1.11 44 1.89 39 1.89
95 0.925 0.085 0.327- 261 1.11 296 1.11 50 1.89 48 1.92
96 0.887 0.145 0.162- 262 1.10 297 1.11 49 1.90 50 1.98
97 0.854 0.135 0.488- 263 1.10 298 1.11 48 1.87 51 1.92
98 0.677 0.113 0.436- 264 1.11 299 1.11 25 1.96 51 2.02
99 0.748 0.000 0.569- 265 1.11 300 1.11 51 1.93 68 1.94
100 0.894 0.366 0.796- 266 1.11 301 1.11 59 1.98 54 2.01
101 0.795 0.020 0.904- 267 1.10 302 1.11 47 1.89 52 1.89
102 0.686 0.398 0.443- 233 1.10 372 1.10 234 1.10 202 1.42
103 0.857 0.545 0.764- 303 1.11 268 1.11 61 1.90 59 1.93
104 0.682 0.688 0.008- 269 1.11 304 1.11 57 1.94 62 1.94
105 0.903 0.827 0.321- 270 1.10 305 1.10 63 1.86 65 1.89
106 0.723 0.844 0.071- 271 1.11 306 1.11 64 1.91 62 1.95
107 0.954 0.833 0.806- 272 1.11 307 1.11 69 1.94 67 1.98
108 0.399 0.232 0.363- 310 1.09 308 1.10 309 1.10 4 1.84
109 0.209 0.118 0.864- 313 1.10 312 1.10 311 1.10 6 1.85
110 0.193 0.407 0.887- 314 1.10 315 1.10 316 1.10 14 1.86
111 0.409 0.602 0.877- 317 1.10 318 1.10 319 1.10 15 1.86
112 0.076 0.920 0.383- 320 1.09 321 1.10 322 1.10 20 1.86
113 0.418 0.380 0.229- 324 1.09 323 1.10 325 1.10 26 1.83
114 0.458 0.748 0.031- 327 1.10 328 1.11 326 1.11 39 1.85
115 0.428 0.019 0.125- 331 1.10 330 1.10 329 1.10 41 1.83
116 0.910 0.978 0.469- 332 1.09 334 1.10 333 1.10 48 1.87
117 0.758 0.270 0.107- 336 1.10 337 1.10 335 1.10 49 1.84
118 0.924 0.927 0.978- 339 1.09 338 1.10 340 1.10 52 1.86
119 0.779 0.147 0.744- 343 1.10 341 1.10 342 1.10 53 1.87
120 0.039 0.378 0.249- 346 1.10 344 1.10 345 1.10 56 1.86
121 0.891 0.545 0.286- 348 1.10 347 1.10 349 1.10 58 1.86
122 0.648 0.787 0.631- 350 1.09 352 1.09 351 1.10 60 1.88
123 0.886 0.755 0.160- 355 1.10 354 1.10 353 1.10 65 1.87
124 0.756 0.891 0.711- 358 1.08 356 1.10 357 1.10 68 1.86
125 0.254 0.700 0.389- 359 1.10 360 1.10 361 1.10 17 1.84
126 0.476 0.472 0.526- 363 1.10 364 1.10 362 1.10 36 1.85
127 0.777 0.981 0.171- 365 1.10 367 1.10 366 1.10 64 1.86
128 0.803 0.220 0.299- 368 1.10 369 1.10 370 1.10 50 1.87
129 0.657 0.402 0.896- 380 1.10 378 1.10 379 1.10 207 1.44
130 0.273 0.145 0.321- 2 1.65 4 1.68
131 0.336 0.238 0.208- 4 1.67 26 1.68
132 0.019 0.103 0.469- 5 1.65 48 1.68
133 0.094 0.027 0.583- 5 1.65 22 1.65
134 0.276 0.182 0.731- 6 1.64 8 1.65
135 0.091 0.178 0.587- 7 1.65 5 1.67
136 0.286 0.337 0.774- 8 1.67 14 1.72
137 0.174 0.280 0.674- 7 1.67 8 1.72
138 0.956 0.073 0.947- 1 1.68 52 1.69
139 0.973 0.357 0.010- 3 1.65 9 1.77
140 0.233 0.464 0.291- 12 1.67 10 1.68
141 0.329 0.528 0.194- 12 1.63 34 1.69
142 0.056 0.307 0.397- 13 1.66 56 1.66
143 0.101 0.324 0.547- 13 1.64 7 1.64
144 0.305 0.494 0.811- 14 1.67 15 1.71
145 0.008 0.425 0.475- 78 1.43 13 1.67
146 0.243 0.853 0.326- 19 1.64 17 1.69
147 0.095 0.854 0.056- 18 1.69 16 1.80
148 0.236 0.003 0.333- 19 1.65 2 1.69
149 0.329 0.937 0.232- 41 1.58 19 1.72
150 0.177 0.927 0.196- 19 1.69 18 1.82
151 0.173 0.820 0.461- 17 1.68 20 1.69
152 0.011 0.784 0.448- 63 1.67 20 1.68
153 0.062 0.882 0.551- 20 1.65 22 1.67
154 0.263 0.024 0.741- 6 1.65 23 1.66
155 0.349 0.921 0.668- 45 1.65 23 1.68
156 0.989 0.764 0.953- 67 1.76 16 1.76
157 0.563 0.161 0.324- 25 1.68 27 1.69
158 0.487 0.233 0.198- 27 1.66 26 1.69
159 0.502 0.074 0.439- 25 1.67 28 1.68
160 0.345 0.067 0.437- 2 1.68 28 1.69
161 0.421 0.018 0.563- 28 1.65 45 1.65
162 0.597 0.163 0.769- 29 1.64 31 1.76
163 0.419 0.167 0.536- 28 1.64 30 1.69
164 0.537 0.307 0.782- 31 1.57
165 0.510 0.235 0.643- 30 1.65 31 1.77
166 0.368 0.099 0.822- 6 1.64 24 1.65
167 0.400 0.311 0.083- 26 1.66 32 1.72
168 0.574 0.497 0.272- 33 1.68 35 1.69
169 0.406 0.467 0.078- 32 1.64 34 1.70
170 0.630 0.590 0.148- 57 1.69 35 1.70
171 0.479 0.572 0.180- 35 1.65 34 1.75
172 0.509 0.398 0.386- 33 1.66 36 1.68
173 0.454 0.313 0.512- 36 1.68 30 1.70
174 0.569 0.583 0.793- 375 0.97 38 1.64
175 0.604 0.731 0.807- 38 1.64 44 1.65
176 0.655 0.644 0.684- 38 1.67 60 1.67
177 0.505 0.693 0.700- 38 1.64 37 1.67
178 0.508 0.387 0.002- 376 0.97 32 1.66
179 0.367 0.618 0.074- 34 1.56
180 0.606 0.849 0.319- 42 1.65 40 1.73
181 0.593 0.007 0.327- 42 1.65 25 1.72
182 0.625 0.936 0.185- 42 1.68 64 1.75
183 0.487 0.924 0.253- 41 1.59 42 1.73
184 0.339 0.824 0.452- 17 1.69 43 1.73
185 0.599 0.884 0.784- 46 1.65 44 1.67
186 0.448 0.872 0.558- 45 1.65 43 1.66
187 0.555 0.026 0.817- 46 1.65 29 1.67
188 0.495 0.952 0.686- 45 1.65 46 1.65
189 0.339 0.772 0.909- 21 1.66 39 1.67
190 0.681 0.006 0.040- 47 1.69 64 1.69
191 0.772 0.127 0.028- 49 1.63 47 1.72
192 0.968 0.237 0.283- 56 1.65 50 1.66
193 0.739 0.169 0.587- 51 1.67 53 1.67
194 0.012 0.290 0.668- 7 1.69 54 1.71
195 0.847 0.269 0.663- 54 1.68 53 1.74
196 0.656 0.100 0.914- 47 1.66 29 1.74
197 0.827 0.428 0.053- 377 0.98 55 1.65
198 0.724 0.534 0.026- 55 1.64 57 1.67
199 0.961 0.679 0.349- 63 1.65 58 1.67
200 0.025 0.612 0.215- 58 1.67 11 1.69
201 0.914 0.356 0.361- 371 0.98 56 1.65
202 0.656 0.443 0.382- 102 1.42 33 1.65
203 0.888 0.690 0.843- 61 1.67 67 1.67
204 0.944 0.672 0.703- 374 0.97 61 1.66
205 0.793 0.696 0.711- 60 1.68 61 1.69
206 0.819 0.480 0.907- 55 1.65 59 1.68
207 0.707 0.394 0.962- 129 1.44 55 1.64
208 0.853 0.745 0.449- 66 1.67 63 1.69
209 0.692 0.773 0.434- 66 1.74 40 1.79
210 0.755 0.698 0.560- 66 1.67 60 1.68
211 0.794 0.846 0.547- 66 1.69 68 1.72
212 0.927 0.989 0.811- 52 1.70 69 1.70
213 0.031 0.937 0.698- 22 1.67 69 1.68
214 0.890 0.928 0.661- 69 1.69 68 1.71
215 0.823 0.785 0.939- 67 1.74 62 1.74
216 0.667 0.820 0.911- 44 1.68 62 1.68
217 0.979 0.273 0.130- 3 1.48
218 0.100 0.059 0.941- 1 1.48
219 0.233 0.608 0.270- 12 1.48
220 0.013 0.460 0.591- 78 1.10
221 0.095 0.430 0.996- 9 1.48
222 0.944 0.508 0.531- 78 1.10
223 0.421 0.026 0.939- 24 1.50
224 0.355 0.146 0.962- 24 1.50
225 0.624 0.190 0.199- 27 1.50
226 0.487 0.606 0.587- 37 1.49
227 0.386 0.881 0.991- 39 1.51
228 0.631 0.996 0.697- 46 1.47
229 0.892 0.233 0.030- 3 1.63
230 0.937 0.219 0.768- 54 1.49
231 0.040 0.558 0.350- 58 1.49
232 0.769 0.623 0.132- 57 1.49
233 0.716 0.436 0.483- 102 1.10
234 0.727 0.355 0.421- 102 1.10
235 0.764 0.824 0.240- 65 1.49
236 0.036 0.899 0.182- 18 1.49
237 0.806 0.703 0.287- 65 1.49
238 0.045 0.048 0.142- 70 1.11
239 0.101 0.207 0.035- 71 1.11
240 0.203 0.275 0.372- 72 1.10
241 0.167 0.170 0.432- 73 1.11
242 0.355 0.353 0.630- 74 1.11
243 0.945 0.558 0.062- 75 1.11
244 0.152 0.475 0.131- 76 1.11
245 0.151 0.483 0.422- 77 1.11
246 0.201 0.640 0.825- 79 1.11
247 0.323 0.577 0.660- 80 1.11
248 0.030 0.473 0.858- 81 1.11
249 0.046 0.727 0.130- 82 1.11
250 0.273 0.903 0.857- 83 1.11
251 0.180 0.841 0.655- 84 1.11
252 0.180 0.690 0.952- 85 1.11
253 0.614 0.346 0.211- 86 1.11
254 0.662 0.311 0.625- 87 1.11
255 0.494 0.216 0.876- 88 1.11
256 0.667 0.674 0.279- 89 1.11
257 0.373 0.473 0.377- 90 1.11
258 0.335 0.312 0.937- 91 1.11
259 0.351 0.681 0.541- 93 1.11
260 0.462 0.840 0.826- 94 1.11
261 0.981 0.066 0.304- 95 1.11
262 0.876 0.082 0.164- 96 1.10
263 0.846 0.193 0.464- 97 1.10
264 0.716 0.108 0.385- 98 1.11
265 0.715 0.967 0.525- 99 1.11
266 0.918 0.334 0.846- 100 1.11
267 0.784 0.054 0.851- 101 1.10
268 0.794 0.532 0.761- 103 1.11
269 0.673 0.655 0.954- 104 1.11
270 0.875 0.877 0.347- 105 1.10
271 0.691 0.803 0.108- 106 1.11
272 0.970 0.785 0.768- 107 1.11
273 0.132 0.056 0.093- 70 1.11
274 0.055 0.208 0.944- 71 1.11
275 0.197 0.309 0.278- 72 1.10
276 0.228 0.142 0.506- 73 1.11
277 0.305 0.290 0.569- 74 1.11
278 0.974 0.487 0.127- 75 1.11
279 0.201 0.556 0.096- 76 1.11
280 0.202 0.436 0.496- 77 1.10
281 0.243 0.683 0.744- 79 1.11
282 0.406 0.532 0.696- 80 1.11
283 0.986 0.552 0.904- 81 1.11
284 0.142 0.707 0.107- 82 1.11
285 0.185 0.882 0.815- 83 1.11
286 0.218 0.907 0.589- 84 1.11
287 0.211 0.775 0.995- 85 1.11
288 0.665 0.315 0.292- 86 1.11
289 0.688 0.328 0.721- 87 1.11
290 0.521 0.169 0.964- 88 1.10
291 0.621 0.624 0.353- 89 1.11
292 0.327 0.464 0.466- 90 1.11
293 0.414 0.351 0.890- 91 1.11
294 0.344 0.756 0.608- 93 1.11
295 0.499 0.901 0.896- 94 1.11
296 0.883 0.039 0.312- 95 1.11
297 0.945 0.149 0.138- 96 1.11
298 0.880 0.146 0.545- 97 1.11
299 0.669 0.177 0.440- 98 1.11
300 0.704 0.013 0.613- 99 1.11
301 0.833 0.349 0.795- 100 1.11
302 0.772 0.962 0.889- 101 1.11
303 0.880 0.524 0.708- 103 1.11
304 0.625 0.712 0.021- 104 1.11
305 0.953 0.848 0.287- 105 1.10
306 0.783 0.840 0.094- 106 1.11
307 0.009 0.850 0.833- 107 1.11
308 0.381 0.234 0.423- 108 1.10
309 0.431 0.178 0.354- 108 1.10
310 0.439 0.280 0.353- 108 1.09
311 0.218 0.172 0.895- 109 1.10
312 0.151 0.118 0.839- 109 1.10
313 0.212 0.070 0.906- 109 1.10
314 0.189 0.452 0.931- 110 1.10
315 0.150 0.419 0.841- 110 1.10
316 0.178 0.352 0.914- 110 1.10
317 0.451 0.554 0.876- 111 1.10
318 0.441 0.656 0.868- 111 1.10
319 0.382 0.604 0.935- 111 1.10
320 0.019 0.942 0.370- 112 1.09
321 0.114 0.969 0.394- 112 1.10
322 0.097 0.889 0.332- 112 1.10
323 0.367 0.415 0.219- 113 1.10
324 0.425 0.372 0.291- 113 1.09
325 0.467 0.415 0.208- 113 1.10
326 0.417 0.711 0.063- 114 1.11
327 0.500 0.707 0.006- 114 1.10
328 0.490 0.786 0.071- 114 1.11
329 0.408 0.989 0.073- 115 1.10
330 0.394 0.072 0.133- 115 1.10
331 0.489 0.034 0.118- 115 1.10
332 0.946 0.932 0.445- 116 1.09
333 0.916 0.975 0.532- 116 1.10
334 0.850 0.964 0.455- 116 1.10
335 0.710 0.250 0.144- 117 1.10
336 0.789 0.316 0.136- 117 1.10
337 0.733 0.293 0.053- 117 1.10
338 0.984 0.908 0.977- 118 1.10
339 0.885 0.877 0.979- 118 1.09
340 0.915 0.957 0.033- 118 1.10
341 0.834 0.116 0.735- 119 1.10
342 0.782 0.175 0.801- 119 1.10
343 0.731 0.105 0.746- 119 1.10
344 0.063 0.432 0.273- 120 1.10
345 0.086 0.348 0.220- 120 1.10
346 0.996 0.393 0.205- 120 1.10
347 0.855 0.572 0.241- 121 1.10
348 0.902 0.485 0.269- 121 1.10
349 0.858 0.543 0.340- 121 1.10
350 0.669 0.838 0.600- 122 1.09
351 0.609 0.757 0.591- 122 1.10
352 0.614 0.805 0.680- 122 1.09
353 0.909 0.807 0.133- 123 1.10
354 0.935 0.717 0.173- 123 1.10
355 0.849 0.725 0.118- 123 1.10
356 0.785 0.841 0.737- 124 1.10
357 0.769 0.941 0.748- 124 1.10
358 0.695 0.882 0.714- 124 1.08
359 0.201 0.682 0.359- 125 1.10
360 0.303 0.683 0.352- 125 1.10
361 0.258 0.667 0.443- 125 1.10
362 0.534 0.461 0.549- 126 1.10
363 0.477 0.528 0.496- 126 1.10
364 0.437 0.477 0.576- 126 1.10
365 0.788 0.943 0.221- 127 1.10
366 0.830 0.984 0.137- 127 1.10
367 0.763 0.038 0.193- 127 1.10
368 0.800 0.232 0.361- 128 1.10
369 0.797 0.275 0.269- 128 1.10
370 0.754 0.183 0.283- 128 1.10
371 0.926 0.388 0.406- 201 0.98
372 0.640 0.367 0.475- 102 1.10
373 0.044 0.530 0.522- 78 1.10
374 0.934 0.688 0.650- 204 0.97
375 0.585 0.535 0.768- 174 0.97
376 0.522 0.361 0.955- 178 0.97
377 0.869 0.396 0.034- 197 0.98
378 0.613 0.446 0.907- 129 1.10
379 0.691 0.420 0.845- 129 1.10
380 0.629 0.347 0.882- 129 1.10
381 0.472 0.740 0.382- 92 1.11
382 0.516 0.703 0.463- 92 1.11
LATTYP: Found a simple cubic cell.
ALAT = 17.3520000000
Lattice vectors:
A1 = ( 17.3520000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.3520000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.3520000000)
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 : 5224.5467
direct lattice vectors reciprocal lattice vectors
17.352000000 0.000000000 0.000000000 0.057630244 0.000000000 0.000000000
0.000000000 17.352000000 0.000000000 0.000000000 0.057630244 0.000000000
0.000000000 0.000000000 17.352000000 0.000000000 0.000000000 0.057630244
length of vectors
17.352000000 17.352000000 17.352000000 0.057630244 0.057630244 0.057630244
position of ions in fractional coordinates (direct lattice)
0.038930930 0.080955410 0.996158910
0.261407850 0.079203580 0.388947960
0.977496120 0.268672820 0.044350410
0.312051700 0.230614260 0.301302530
0.095306110 0.103569050 0.526459000
0.281019800 0.105177730 0.786205510
0.094086780 0.266731210 0.622213860
0.268024780 0.273031790 0.704193170
0.012594980 0.449994210 0.995803360
0.251789120 0.404252130 0.364884810
0.068499620 0.590436720 0.130386220
0.241331770 0.535396230 0.227072070
0.085512210 0.367653230 0.465051010
0.291578810 0.405607610 0.845665440
0.335126890 0.587959660 0.800654380
0.077539340 0.767368000 0.002076820
0.253891280 0.803792750 0.409685770
0.098267100 0.920115730 0.127394720
0.238571730 0.930107880 0.272118670
0.080545060 0.848754200 0.463970140
0.255711470 0.766291190 0.862100820
0.090554340 0.940635390 0.622227870
0.266598640 0.930645330 0.717336490
0.409606310 0.106050980 0.907941680
0.580355630 0.086629290 0.384124850
0.410828640 0.289367150 0.175790930
0.565827900 0.226273830 0.251680750
0.422385650 0.082300300 0.493596350
0.581363520 0.113300570 0.848052430
0.436864460 0.249077940 0.584246230
0.572957340 0.249261210 0.722501670
0.415399610 0.389252030 0.024737430
0.580852210 0.419182320 0.327910090
0.395468020 0.551064150 0.126629660
0.564500870 0.579816190 0.220127250
0.445922040 0.393985940 0.460113840
0.440215200 0.654285010 0.640789530
0.583331750 0.662941900 0.744188850
0.415426550 0.807571050 0.954593580
0.606514520 0.767240900 0.375701250
0.414473150 0.956685640 0.208863950
0.585143870 0.929152340 0.272320520
0.421147120 0.798963470 0.502504730
0.592154710 0.814941740 0.849919060
0.427814570 0.941587140 0.619395530
0.568750190 0.965707180 0.744939680
0.721923070 0.062593860 0.972247360
0.931059900 0.078426080 0.437690890
0.817321030 0.184456940 0.086998310
0.896514040 0.174526720 0.271401630
0.754673860 0.100561770 0.521292700
0.902738420 0.002798990 0.904889850
0.760264670 0.218641020 0.666620440
0.925781960 0.287127080 0.716992580
0.768588870 0.461365570 0.985517640
0.993692130 0.318264250 0.325156480
0.700702030 0.607934150 0.082960710
0.982619700 0.599403650 0.300235290
0.889098320 0.470992100 0.840652510
0.718831200 0.706782920 0.649148630
0.867006740 0.653187880 0.756877630
0.729340900 0.784925480 0.975935020
0.933505240 0.757395650 0.396098520
0.695815270 0.942470460 0.112620110
0.834667440 0.775717590 0.252911980
0.771001770 0.767396100 0.494902850
0.909179930 0.770996710 0.890659240
0.802067710 0.915684630 0.617679990
0.945233650 0.923545020 0.740850810
0.075774800 0.025913300 0.090689530
0.046156020 0.193467200 0.005688280
0.237181780 0.303213940 0.327127090
0.186889770 0.118192560 0.463462280
0.339932370 0.290962460 0.622540270
0.995087420 0.521851560 0.077882630
0.165141580 0.536118330 0.145065730
0.172908870 0.425955350 0.439847720
0.002720240 0.483536160 0.532858300
0.254277120 0.668713530 0.805446300
0.373619790 0.587594910 0.696736650
0.982512370 0.488435840 0.897132050
0.081699550 0.694888710 0.087840380
0.247591210 0.868505550 0.809970360
0.189162030 0.904027110 0.646135370
0.175671980 0.754049670 0.946604460
0.605837670 0.327113320 0.271829300
0.672796980 0.281590520 0.680750400
0.502491280 0.158983830 0.904055890
0.610264650 0.667823850 0.307886650
0.348231700 0.429017740 0.416441590
0.363065230 0.367879730 0.924747140
0.505323690 0.758570780 0.433203110
0.386204550 0.723107580 0.574311470
0.491612560 0.839308410 0.883186280
0.924562920 0.085459130 0.327317020
0.886584580 0.144621430 0.161805520
0.854151250 0.134950190 0.487936530
0.677020230 0.113300280 0.435525200
0.747882030 0.000391390 0.568802440
0.894413240 0.366052430 0.795723040
0.794918270 0.019929860 0.903756220
0.685736750 0.397645550 0.443042660
0.856878540 0.544572370 0.764122670
0.682348750 0.688225330 0.007600870
0.903220200 0.827017920 0.320597210
0.723236850 0.844064530 0.071155430
0.953824330 0.833335610 0.806046350
0.398657110 0.232014580 0.362670940
0.209003960 0.117559790 0.863835470
0.192674820 0.406967390 0.886528720
0.408547610 0.601599430 0.877209340
0.076305130 0.919574190 0.383390810
0.418159830 0.380136210 0.229139450
0.458449610 0.747685410 0.031340260
0.428208460 0.019272450 0.125386970
0.909870130 0.977519190 0.468579290
0.757642790 0.269579260 0.106591660
0.923979840 0.927019530 0.977778040
0.778812630 0.146572140 0.744277920
0.038817570 0.378461910 0.248947200
0.891422020 0.544839100 0.286115470
0.648213730 0.787004930 0.630674870
0.885987070 0.754651560 0.160204120
0.756051790 0.891445990 0.711331750
0.254321740 0.699640210 0.388574590
0.475794130 0.472360350 0.526374060
0.777369850 0.980556920 0.171220470
0.802944520 0.219792150 0.298982390
0.657259130 0.402488310 0.895686350
0.273029940 0.144510180 0.321012180
0.335827800 0.237635520 0.208116810
0.019216550 0.103169330 0.469223130
0.094487430 0.027444030 0.583296640
0.276290850 0.182150860 0.731318750
0.090558480 0.178373520 0.586613170
0.285801990 0.337437120 0.773662600
0.173777670 0.279617120 0.674168420
0.955997660 0.072509980 0.947383690
0.973124520 0.357278720 0.010253610
0.232637220 0.463778450 0.291043510
0.329396260 0.528377150 0.194327900
0.056224740 0.307164760 0.397018880
0.101375770 0.323870290 0.546972030
0.305102120 0.494482070 0.810799120
0.008313090 0.424543060 0.475442610
0.243151530 0.852814680 0.326079150
0.094647920 0.853852810 0.056435530
0.236178210 0.003183470 0.333042090
0.329005110 0.936506330 0.232089110
0.177343550 0.926566550 0.196358290
0.173432050 0.819829270 0.461203580
0.010799530 0.783674170 0.447606570
0.062418170 0.881934590 0.551205700
0.262785430 0.023674180 0.740514290
0.349179180 0.920586220 0.668052270
0.989056310 0.763953130 0.952686580
0.562960240 0.160550890 0.323870280
0.486818440 0.232779010 0.198203490
0.501976640 0.073775520 0.438701840
0.344944960 0.066947800 0.436862400
0.421240070 0.018158180 0.563499490
0.597424420 0.162716650 0.768790030
0.419428740 0.166516270 0.535957100
0.537179290 0.306786070 0.782359700
0.510211720 0.235362490 0.643138460
0.368411750 0.099139730 0.822272440
0.399939010 0.311166990 0.083374900
0.573855950 0.497409020 0.271538010
0.405733990 0.466564980 0.077910510
0.629993520 0.590203060 0.147745260
0.479011570 0.571945800 0.179607830
0.508521390 0.397573090 0.386462840
0.454035890 0.313235250 0.512484830
0.569356970 0.583048230 0.792549440
0.603671300 0.730888920 0.806759440
0.655153640 0.643589750 0.683500130
0.505354140 0.693159770 0.699848630
0.508098630 0.387206960 0.002273430
0.366519590 0.618342600 0.074397240
0.606033480 0.849398750 0.319430110
0.593049430 0.006792100 0.326995370
0.625344240 0.936321980 0.184732870
0.487416420 0.924420210 0.253451020
0.339006460 0.824142180 0.452107180
0.598569980 0.884020630 0.783620450
0.448080110 0.871901070 0.557863270
0.555270210 0.025656260 0.817308640
0.495438540 0.952096510 0.685563790
0.338966140 0.771751540 0.908921870
0.681430460 0.005624290 0.039753940
0.772205030 0.127371210 0.027766680
0.968261660 0.236783070 0.282991350
0.739448660 0.169098350 0.586705940
0.011554280 0.290036080 0.668444050
0.847315070 0.268781280 0.662959590
0.655500900 0.099634530 0.914027290
0.826807360 0.428204610 0.052833010
0.723855350 0.534250870 0.025916290
0.960677660 0.679287410 0.348922340
0.025464090 0.612260590 0.215293880
0.914362090 0.356265460 0.361215930
0.655596510 0.443404320 0.381935420
0.887501790 0.690214800 0.843096150
0.943897330 0.671521470 0.702628070
0.792774750 0.696325610 0.711145350
0.818961270 0.479867500 0.906899280
0.706629260 0.394027440 0.961884040
0.852549090 0.745122890 0.448651130
0.691595460 0.773066850 0.433868870
0.754818000 0.697628390 0.559608050
0.794207940 0.846080400 0.547449800
0.927344460 0.989298930 0.811165610
0.031307750 0.937413750 0.698254050
0.890248100 0.927851060 0.660557700
0.822656330 0.784874350 0.939170490
0.667037710 0.820172160 0.910639830
0.979371540 0.273017790 0.129627010
0.100170240 0.059062440 0.941345080
0.232678540 0.608367440 0.270247930
0.012888020 0.459865990 0.590916130
0.095356030 0.429589700 0.996160700
0.944189130 0.507637980 0.530508820
0.421121540 0.026225910 0.939115600
0.355020030 0.145764490 0.962069700
0.623859830 0.190301830 0.199003310
0.486919780 0.606284490 0.587260910
0.386135330 0.881461650 0.990699890
0.631492520 0.996068920 0.696520400
0.891722810 0.233310010 0.030341720
0.937409140 0.219046150 0.768242980
0.039864380 0.558432910 0.349662040
0.769127520 0.623346540 0.132375270
0.716319990 0.436002020 0.483226040
0.727404370 0.354928690 0.420890170
0.764458960 0.823890710 0.240036980
0.036079050 0.898907760 0.182435650
0.805648010 0.702566660 0.287409460
0.044742770 0.047902870 0.142026790
0.101397860 0.206988740 0.034706020
0.202757520 0.274622140 0.372356130
0.166639920 0.169843670 0.431590670
0.355038540 0.352547800 0.629641230
0.945259790 0.558107060 0.061781870
0.151772840 0.475372940 0.130976060
0.150767120 0.483125760 0.422283240
0.200701260 0.640209840 0.825012440
0.322625790 0.576908490 0.659866150
0.030499330 0.472544840 0.858347430
0.046347010 0.726657590 0.130298970
0.273374490 0.903227150 0.857103760
0.180059390 0.841492320 0.655168270
0.180196790 0.690469460 0.952426600
0.614005110 0.346078860 0.211290100
0.661753420 0.310540960 0.625099910
0.493557670 0.215961420 0.876333210
0.666840020 0.674419470 0.279239090
0.373425750 0.473007000 0.377406020
0.335170770 0.311571070 0.936867970
0.351010040 0.681310590 0.541155430
0.462177010 0.839817330 0.826499550
0.980675590 0.066093370 0.304053010
0.875656920 0.082175200 0.163722600
0.846424140 0.193202610 0.463802130
0.715809880 0.107716930 0.384980470
0.715368900 0.966898570 0.525280950
0.917820440 0.334491490 0.846268840
0.783837840 0.054355930 0.851414340
0.794443540 0.531568220 0.761203750
0.673053650 0.654926730 0.954035860
0.874973560 0.877218460 0.346911110
0.691448380 0.802617160 0.107678820
0.969990670 0.784734260 0.768051910
0.132049120 0.056481430 0.093359190
0.055486920 0.207926230 0.944223440
0.197279230 0.309093190 0.278010220
0.227855810 0.141903480 0.506408700
0.305429530 0.289743250 0.568796150
0.973509640 0.487287040 0.126946030
0.201490600 0.556033100 0.096191700
0.202022980 0.435725950 0.495584200
0.242612440 0.683143300 0.744434670
0.405790650 0.532423250 0.695570080
0.986428410 0.551752960 0.904225100
0.141567300 0.707487390 0.106683150
0.185027650 0.881543610 0.814560200
0.217723410 0.907070900 0.589223940
0.211480820 0.774719020 0.995466780
0.665323180 0.315220270 0.291818060
0.687647490 0.328435260 0.721335590
0.520668750 0.169357010 0.964057780
0.620831710 0.624218690 0.353312730
0.326794340 0.463703660 0.465615700
0.414210510 0.351389770 0.889937130
0.343737960 0.756445970 0.608344750
0.498643830 0.901477000 0.896210140
0.883273570 0.039352700 0.311725650
0.945426200 0.149149630 0.137839820
0.879727900 0.146008210 0.545424640
0.668833000 0.176593820 0.440047220
0.703631580 0.013174640 0.613193900
0.832610710 0.349226520 0.795268120
0.772353310 0.962083430 0.888534280
0.880164250 0.524230710 0.708401190
0.624743780 0.712495810 0.021054320
0.952729840 0.847817840 0.286801040
0.782569500 0.840009250 0.094211350
0.009207200 0.850351860 0.832969870
0.381449420 0.234250490 0.423346420
0.430844520 0.178373720 0.354188940
0.438713090 0.279642390 0.352663900
0.218471100 0.171965950 0.894980450
0.150633680 0.118337880 0.839233210
0.212123060 0.070092140 0.905574480
0.189120950 0.452178480 0.930653760
0.150131550 0.419454690 0.841225710
0.177514100 0.351654100 0.913528270
0.450505720 0.554200910 0.875975760
0.440556960 0.655501290 0.868152200
0.382295000 0.604017180 0.935166500
0.018961870 0.941525010 0.369714120
0.114453770 0.968781340 0.394179180
0.097314800 0.889389400 0.331691140
0.366512610 0.415001010 0.219062520
0.425104390 0.372183670 0.291061820
0.466780620 0.414621590 0.207927790
0.416623220 0.710571940 0.062796490
0.500449570 0.707300370 0.006267570
0.489712060 0.786297840 0.071203850
0.407731470 0.988846780 0.073378050
0.393603630 0.071977270 0.132616090
0.489292730 0.034033860 0.118399930
0.945548910 0.931516910 0.445233000
0.916333310 0.975338130 0.531621930
0.849500360 0.964003930 0.454853590
0.709774480 0.250057790 0.143606020
0.788930430 0.315984880 0.136014870
0.732780580 0.292819520 0.053041660
0.984032400 0.907586680 0.977461720
0.885318390 0.877422880 0.979013640
0.914949260 0.957394430 0.032932630
0.833575260 0.116109480 0.734615880
0.781681210 0.174962570 0.800921510
0.731175600 0.104976290 0.745548870
0.062595840 0.432157190 0.272688190
0.086125890 0.347645630 0.220163100
0.995676540 0.393436090 0.205063070
0.855380130 0.571717520 0.241402610
0.902338380 0.484848220 0.269041090
0.857611030 0.543460330 0.339743060
0.668556880 0.837986700 0.600123860
0.608663010 0.756573030 0.591245930
0.613899310 0.805340810 0.680092270
0.908953580 0.807331370 0.133357090
0.934961970 0.716502380 0.172784830
0.849276370 0.724840920 0.118186370
0.785473120 0.841299840 0.736622220
0.768797580 0.941430930 0.748399730
0.694685880 0.881542590 0.714166610
0.200977330 0.682329960 0.359331290
0.303078390 0.682716750 0.351950560
0.257812120 0.667028260 0.442865770
0.534087490 0.461385880 0.548809520
0.476685450 0.528012170 0.496297490
0.436823630 0.477377100 0.576057370
0.788224600 0.942739840 0.220783690
0.830422700 0.983704200 0.136757140
0.762851650 0.038132440 0.193261540
0.799538110 0.232270590 0.360811580
0.797114900 0.275129780 0.268667070
0.753639220 0.183266640 0.282893760
0.926484190 0.388393200 0.406349420
0.640099970 0.367127100 0.475211050
0.044292920 0.530319260 0.521760130
0.933523090 0.688037590 0.650169210
0.584653400 0.534949780 0.768433320
0.521936830 0.361067280 0.954701580
0.869403720 0.396357020 0.034407060
0.612553470 0.446089570 0.906815320
0.690945560 0.419887520 0.844604880
0.629481160 0.347166180 0.882306760
0.471513760 0.740014020 0.382055720
0.516239210 0.702976960 0.463157120
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
----------------------------------------------------------------------------------------
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)
0.057630244 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.057630244 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.057630244 0.000000000 0.000000000 1.000000000
Length of vectors
0.057630244 0.057630244 0.057630244
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
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 4764. Now, NBANDS = 4774. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 4774
number of dos NEDOS = 301 number of ions NIONS = 382
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= 4864
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 60 87 166
NGX,Y,Z is equivalent to a cutoff of 8.62, 8.62, 8.62 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.25, 17.25, 17.25 a.u.
SYSTEM = LKU-21SHH-V2 Si69C60O87H166 quasi-shifts
POSCAR = LKU-21SHH-V2 Si69C60O87H166 quasi-shifts
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. 28.30 28.30 28.30*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-07 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 = 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= -0.688E-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 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1204.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.52E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.68 92.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.003693 1.896704 13.706497 1.007399
Thomas-Fermi vector in A = 2.136261
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
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
--------------------------------------------------------------------------------------------------------
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 4172
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 : 5224.55
direct lattice vectors reciprocal lattice vectors
17.352000000 0.000000000 0.000000000 0.057630244 0.000000000 0.000000000
0.000000000 17.352000000 0.000000000 0.000000000 0.057630244 0.000000000
0.000000000 0.000000000 17.352000000 0.000000000 0.000000000 0.057630244
length of vectors
17.352000000 17.352000000 17.352000000 0.057630244 0.057630244 0.057630244
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)
0.03893093 0.08095541 0.99615891
0.26140785 0.07920358 0.38894796
0.97749612 0.26867282 0.04435041
0.31205170 0.23061426 0.30130253
0.09530611 0.10356905 0.52645900
0.28101980 0.10517773 0.78620551
0.09408678 0.26673121 0.62221386
0.26802478 0.27303179 0.70419317
0.01259498 0.44999421 0.99580336
0.25178912 0.40425213 0.36488481
0.06849962 0.59043672 0.13038622
0.24133177 0.53539623 0.22707207
0.08551221 0.36765323 0.46505101
0.29157881 0.40560761 0.84566544
0.33512689 0.58795966 0.80065438
0.07753934 0.76736800 0.00207682
0.25389128 0.80379275 0.40968577
0.09826710 0.92011573 0.12739472
0.23857173 0.93010788 0.27211867
0.08054506 0.84875420 0.46397014
0.25571147 0.76629119 0.86210082
0.09055434 0.94063539 0.62222787
0.26659864 0.93064533 0.71733649
0.40960631 0.10605098 0.90794168
0.58035563 0.08662929 0.38412485
0.41082864 0.28936715 0.17579093
0.56582790 0.22627383 0.25168075
0.42238565 0.08230030 0.49359635
0.58136352 0.11330057 0.84805243
0.43686446 0.24907794 0.58424623
0.57295734 0.24926121 0.72250167
0.41539961 0.38925203 0.02473743
0.58085221 0.41918232 0.32791009
0.39546802 0.55106415 0.12662966
0.56450087 0.57981619 0.22012725
0.44592204 0.39398594 0.46011384
0.44021520 0.65428501 0.64078953
0.58333175 0.66294190 0.74418885
0.41542655 0.80757105 0.95459358
0.60651452 0.76724090 0.37570125
0.41447315 0.95668564 0.20886395
0.58514387 0.92915234 0.27232052
0.42114712 0.79896347 0.50250473
0.59215471 0.81494174 0.84991906
0.42781457 0.94158714 0.61939553
0.56875019 0.96570718 0.74493968
0.72192307 0.06259386 0.97224736
0.93105990 0.07842608 0.43769089
0.81732103 0.18445694 0.08699831
0.89651404 0.17452672 0.27140163
0.75467386 0.10056177 0.52129270
0.90273842 0.00279899 0.90488985
0.76026467 0.21864102 0.66662044
0.92578196 0.28712708 0.71699258
0.76858887 0.46136557 0.98551764
0.99369213 0.31826425 0.32515648
0.70070203 0.60793415 0.08296071
0.98261970 0.59940365 0.30023529
0.88909832 0.47099210 0.84065251
0.71883120 0.70678292 0.64914863
0.86700674 0.65318788 0.75687763
0.72934090 0.78492548 0.97593502
0.93350524 0.75739565 0.39609852
0.69581527 0.94247046 0.11262011
0.83466744 0.77571759 0.25291198
0.77100177 0.76739610 0.49490285
0.90917993 0.77099671 0.89065924
0.80206771 0.91568463 0.61767999
0.94523365 0.92354502 0.74085081
0.07577480 0.02591330 0.09068953
0.04615602 0.19346720 0.00568828
0.23718178 0.30321394 0.32712709
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position of ions in cartesian coordinates (Angst):
0.67552950 1.40473827 17.28534941
4.53594901 1.37434052 6.74902500
16.96151267 4.66201077 0.76956831
5.41472110 4.00161864 5.22820150
1.65375162 1.79713016 9.13511657
4.87625557 1.82504397 13.64223801
1.63259381 4.62831996 10.79665490
4.65076598 4.73764762 12.21915989
0.21854809 7.80829953 17.27917990
4.36904481 7.01458296 6.33148122
1.18860541 10.24525797 2.26246169
4.18758887 9.29019538 3.94015456
1.48380787 6.37951885 8.06956513
5.05947551 7.03810325 14.67398671
5.81512180 10.20227602 13.89295480
1.34546263 13.31536954 0.03603698
4.40552149 13.94741180 7.10886748
1.70513072 15.96584815 2.21055318
4.13969666 16.13923193 4.72180316
1.39761788 14.72758288 8.05080987
4.43710543 13.29668473 14.95917343
1.57129891 16.32190529 10.79689800
4.62601960 16.14855777 12.44722277
7.10748869 1.84019660 15.75460403
10.07033089 1.50319144 6.66533440
7.12869856 5.02109879 3.05032422
9.81824572 3.92630350 4.36716437
7.32923580 1.42807481 8.56488387
10.08781980 1.96599149 14.71540577
7.58047211 4.32200041 10.13784058
9.94195576 4.32518052 12.53684898
7.20801403 6.75430122 0.42924389
10.07894755 7.27365162 5.68989588
6.86216108 9.56206513 2.19727786
9.79521910 10.06097053 3.81964804
7.73763924 6.83644403 7.98389535
7.63861415 11.35315349 11.11897992
10.12197253 11.50336785 12.91316493
7.20848150 14.01297286 16.56410780
10.52423995 13.31316410 6.51916809
7.19193810 16.60040923 3.62420726
10.15341643 16.12265140 4.72530566
7.30774483 13.86361413 8.71946207
10.27506853 14.14086907 14.74779553
7.42343842 16.33842005 10.74775124
9.86895330 16.75695099 12.92619333
12.52680911 1.08612866 16.87043619
16.15575138 1.36084934 7.59481232
14.18215451 3.20069682 1.50959468
15.55631162 3.02838765 4.70936108
13.09510082 1.74494783 9.04547093
15.66431706 0.04856807 15.70164868
13.19211255 3.79385898 11.56719787
16.06416857 4.98222909 12.44125525
13.33655407 8.00561537 17.10070209
17.24254584 5.52252127 5.64211524
12.15858162 10.54887337 1.43953424
17.05041703 10.40085213 5.20968275
15.42763405 8.17265492 14.58700235
12.47315898 12.26409723 11.26402703
15.04430095 11.33411609 13.13334064
12.65552330 13.62002693 16.93442447
16.19818292 13.14232932 6.87310152
12.07378657 16.35374742 1.95418415
14.48314942 13.46025162 4.38852868
13.37842271 13.31585713 8.58755425
15.77609015 13.37833491 15.45471913
13.91747890 15.88895970 10.71798319
16.40169429 16.02535319 12.85524326
1.31484433 0.44964758 1.57364472
0.80089926 3.35704285 0.09870303
4.11557825 5.26136829 5.67630927
3.24291129 2.05087730 8.04199748
5.89850648 5.04878061 10.80231877
17.26675691 9.05516827 1.35141940
2.86553670 9.30272526 2.51718055
3.00031471 7.39117723 7.63223764
0.04720160 8.39031945 9.24615722
4.41221659 11.60351717 13.97610420
6.48305060 10.19594688 12.08977435
17.04855464 8.47533870 15.56703533
1.41765059 12.05770890 1.52420627
4.29620268 15.07030830 14.05460569
3.28233954 15.68667841 11.21174094
3.04826020 13.08426987 16.42548059
10.51249525 5.67607033 4.71678201
11.67437320 4.88615870 11.81238094
8.71922869 2.75868742 15.68717780
10.58931221 11.58807945 5.34244915
6.04251646 7.44431582 7.22609447
6.29990787 6.38344907 16.04621237
8.76837667 13.16272017 7.51694036
6.70142135 12.54736273 9.96545263
8.53046114 14.56367953 15.32504833
16.04301579 1.48288682 5.67960493
15.38401563 2.50947105 2.80764938
14.82123249 2.34165570 8.46667467
11.74765503 1.96598646 7.55723327
12.97724898 0.00679140 9.86985994
15.51985854 6.35174177 13.80738619
13.79342182 0.34582293 15.68197793
11.89890409 6.89994558 7.68767624
14.86855643 9.44941976 13.25905657
11.84011551 11.94208593 0.13189030
15.67267691 14.35041495 5.56300279
12.54960582 14.64620772 1.23468902
16.55075977 14.46003950 13.98651627
6.91749817 4.02591699 6.29306615
3.62663671 2.03989748 14.98927308
3.34329348 7.06169815 15.38304635
7.08911813 10.43895331 15.22133647
1.32404662 15.95645134 6.65259734
7.25590937 6.59612352 3.97602774
7.95501763 12.97383723 0.54381619
7.43027320 0.33441555 2.17571470
15.78806650 16.96191298 8.13078784
13.14661769 4.67773932 1.84957848
16.03289818 16.08564288 16.96640455
13.51395676 2.54331977 12.91471047
0.67356247 6.56707106 4.31973181
15.46795489 9.45404806 4.96467564
11.24780464 13.65610955 10.94347034
15.37364764 13.09471387 2.77986189
13.11901066 15.46837082 12.34302853
4.41299083 12.14015692 6.74254629
8.25597974 8.19639679 9.13364269
13.48892164 17.01462368 2.97101760
13.93269331 3.81383339 5.18794243
11.40476042 6.98397716 15.54194955
4.73761552 2.50754064 5.57020335
5.82728399 4.12345154 3.61124289
0.33344558 1.79019421 8.14195975
1.63954589 0.47620881 10.12136330
4.79419883 3.16068172 12.68984295
1.57137074 3.09513732 10.17891173
4.95923613 5.85520891 13.42459344
3.01539013 4.85191627 11.69817042
16.58847140 1.25819317 16.43900179
16.88565667 6.19950035 0.17792064
4.03672104 8.04748366 5.05018699
5.71568390 9.16840031 3.37197772
0.97561169 5.32992292 6.88907161
1.75907236 5.61979727 9.49105866
5.29413199 8.58025288 14.06898633
0.14424874 7.36667118 8.24988017
4.21916535 14.79804033 5.65812541
1.64233071 14.81605396 0.97926932
4.09816430 0.05523957 5.77894635
5.70889667 16.25025784 4.02721024
3.07726528 16.07778278 3.40720905
3.00939293 14.22567749 8.00280452
0.18739344 13.59831420 7.76686920
1.08308009 15.30332901 9.56452131
4.55985278 0.41079437 12.84940396
6.05895713 15.97401209 11.59204299
17.16210509 13.25611471 16.53101754
9.76848608 2.78587904 5.61979710
8.44727357 4.03918138 3.43922696
8.71029866 1.28015282 7.61235433
5.98548495 1.16167823 7.58043636
7.30935769 0.31508074 9.77784315
10.36650854 2.82345931 13.34004460
7.27792750 2.88939032 9.29992760
9.32113504 5.32335189 13.57550551
8.85319377 4.08400993 11.15973856
6.39268069 1.72027259 14.26807138
6.93974170 5.39936961 1.44672126
9.95754844 8.63104132 4.71172755
7.04029619 8.09583553 1.35190317
10.93164756 10.24120350 2.56367575
8.31180876 9.92440352 3.11655507
8.82386316 6.89868826 6.70590320
7.87843076 5.43525806 8.89263677
9.87948214 10.11705289 13.75231788
10.47490440 12.68238454 13.99888980
11.36822596 11.16756934 11.86009426
8.76890504 12.02770833 12.14377343
8.81652743 6.71881517 0.03944856
6.35984793 10.72948080 1.29094091
10.51589294 14.73876711 5.54275127
10.29059371 0.11785652 5.67402366
10.85097325 16.24705900 3.20548476
8.45764972 16.04053948 4.39788210
5.88244009 14.30051511 7.84496379
10.38638629 15.33952597 13.59738205
7.77508607 15.12922737 9.68004346
9.63504868 0.44518742 14.18193952
8.59684955 16.52077864 11.89590288
5.88174046 13.39143272 15.77161229
11.82418134 0.09759268 0.68981037
13.39930168 2.21014524 0.48180743
16.80127632 4.10865983 4.91046591
12.83091315 2.93419457 10.18052147
0.20048987 5.03270606 11.59884116
14.70261109 4.66389277 11.50367481
11.37425162 1.72885836 15.86020154
14.34676131 7.43020639 0.91675839
12.56033803 9.27032110 0.44969946
16.66967876 11.78699514 6.05450044
0.44185289 10.62394576 3.73577941
15.86601099 6.18191826 6.26781882
11.37591064 7.69395176 6.62734341
15.39993106 11.97660721 14.62940439
16.37850647 11.65224055 12.19200227
13.75622746 12.08264198 12.33979411
14.21061596 8.32666086 15.73651631
12.26143092 6.83716414 16.69061186
14.79343181 12.92937239 7.78499441
12.00056442 13.41425598 7.52849263
13.09760194 12.10524782 9.71031888
13.78109617 14.68118710 9.49934893
16.09128107 17.16631503 14.07534566
0.54325208 16.26600339 12.11610428
15.44758503 16.10007159 11.46199721
14.27473264 13.61913972 16.29648634
11.57443834 14.23162732 15.80142233
16.99405496 4.73740469 2.24928788
1.73815400 1.02485146 16.33421983
4.03743803 10.55639182 4.68934208
0.22363292 7.97959466 10.25357669
1.65461783 7.45424047 17.28538047
16.38356978 8.80853423 9.20538904
7.30730096 0.45507199 16.29553389
6.16030756 2.52930543 16.69383343
10.82521577 3.30211735 3.45310544
8.44903202 10.52024847 10.19015131
6.70022025 15.29512255 17.19062449
10.95765821 17.28378790 12.08602198
15.47317420 4.04839529 0.52648953
16.26592340 3.80088879 13.33055219
0.69172672 9.68992785 6.06733572
13.34590073 10.81630916 2.29697569
12.42958447 7.56550705 8.38493825
12.62192063 6.15872263 7.30328623
13.26489187 14.29615160 4.16512168
0.62604368 15.59784745 3.16562340
13.97960427 12.19093668 4.98712895
0.77637655 0.83121060 2.46444886
1.75945567 3.59166862 0.60221886
3.51824849 4.76524337 6.46112357
2.89153589 2.94712736 7.48896131
6.16062875 6.11740943 10.92553462
16.40214788 9.68427371 1.07203901
2.63356232 8.24867125 2.27269659
2.61611107 8.38319819 7.32745878
3.48256826 11.10892114 14.31561586
5.59820271 10.01051612 11.44999743
0.52922437 8.19959806 14.89404461
0.80421332 12.60896250 2.26094773
4.74359415 15.67279751 14.87246444
3.12439054 14.60157474 11.36847982
3.12677470 11.98102607 16.52650636
10.65421667 6.00516038 3.66630582
11.48274534 5.38850674 10.84673364
8.56421269 3.74736256 15.20613386
11.57100803 11.70252664 4.84535669
6.47968361 8.20761746 6.54874926
5.81588320 5.40638121 16.25653302
6.09072621 11.82210136 9.39012902
8.01969548 14.57251031 14.34142019
17.01668284 1.14685216 5.27592783
15.19439888 1.42590407 2.84091456
14.68715168 3.35245169 8.04789456
12.42073304 1.86910417 6.68018112
12.41308115 16.77762399 9.11467504
15.92602027 5.80409633 14.68445691
13.60115420 0.94318410 14.77374163
13.78518431 9.22377175 13.20840747
11.67882693 11.36428862 16.55443024
15.18254121 15.22149472 6.01960158
11.99801229 13.92701296 1.86844288
16.83127811 13.61670888 13.32723674
2.29131633 0.98006577 1.61996866
0.96280904 3.60793594 16.38416513
3.42318920 5.36338503 4.82403334
3.95375402 2.46230918 8.78720376
5.29981320 5.02762487 9.86975079
16.89233927 8.45540472 2.20276751
3.49626489 9.64828635 1.66911838
3.50550275 7.56071668 8.59937704
4.20981106 11.85390254 12.91743039
7.04127936 9.23860823 12.06953203
17.11650577 9.57401736 15.69011394
2.45647579 12.27632119 1.85116602
3.21059978 15.29654472 14.13424859
3.77793661 15.73949426 10.22421381
3.66961519 13.44292444 17.27333957
11.54468782 5.46970213 5.06362698
11.93205925 5.69900863 12.51661516
9.03464415 2.93868284 16.72833060
10.77267183 10.83144271 6.13068249
5.67053539 8.04618591 8.07936363
7.18738077 6.09731529 15.44218908
5.96454108 13.12585047 10.55599810
8.65246774 15.64242890 15.55103835
15.32656299 0.68284805 5.40906348
16.40503542 2.58804438 2.39179656
15.26503852 2.53353446 9.46420835
11.60559022 3.06425596 7.63569936
12.20941518 0.22860635 10.64014055
14.44746104 6.05977858 13.79949242
13.40187464 16.69407168 15.41784683
15.27261007 9.09645128 12.29217745
10.84055407 12.36322730 0.36533456
16.53176818 14.71133516 4.97657165
13.57914596 14.57584051 1.63475535
0.15976333 14.75530547 14.45369318
6.61891034 4.06471450 7.34590708
7.47601411 3.09514079 6.14588649
7.61254954 4.85235475 6.11942399
3.79091053 2.98395316 15.52970077
2.61379562 2.05339889 14.56237466
3.68075934 1.21623881 15.71352838
3.28162672 7.84620098 16.14870404
2.60508266 7.27837778 14.59694852
3.08022466 6.10190194 15.85154254
7.81717525 9.61649419 15.19993139
7.64454437 11.37425838 15.06417697
6.63358284 10.48090611 16.22700911
0.32902637 16.33734197 6.41527941
1.98600182 16.81029381 6.83979713
1.68860641 15.43268487 5.75550466
6.35972681 7.20109753 3.80117285
7.37641138 6.45813104 5.05050470
8.09957732 7.19451383 3.60796301
7.22924611 12.32984430 1.08964469
8.68380094 12.27307602 0.10875487
8.49748367 13.64384012 1.23552921
7.07495647 17.15846933 1.27325592
6.82981019 1.24894959 2.30115439
8.49020745 0.59055554 2.05447559
16.40716469 16.16368142 7.72568302
15.90021560 16.92406723 9.22470373
14.74053025 16.72739619 7.89261949
12.31600678 4.33900277 2.49185166
13.68952082 5.48296964 2.36013002
12.71520862 5.08100431 0.92037888
17.07493020 15.74844407 16.96091577
15.36204470 15.22504181 16.98784468
15.87619956 16.61270815 0.57144700
14.46419791 2.01473170 12.74705475
13.56373236 3.03595051 13.89759004
12.68735901 1.82154858 12.93676399
1.08616302 7.49879156 4.73168547
1.49445644 6.03234697 3.82027011
17.27697932 6.82690303 3.55825439
14.84255602 9.92044241 4.18881809
15.65737557 8.41308631 4.66840099
14.88126659 9.43012365 5.89522158
11.60079898 14.54074522 10.41334922
10.56152055 13.12805522 10.25929938
10.65238083 13.97427374 11.80096107
15.77216252 14.00881393 2.31401223
16.22346010 12.43274930 2.99816237
14.73664357 12.57743964 2.05076989
13.62952958 14.59823482 12.78186876
13.34017561 16.33570950 12.98623211
12.05418939 15.29652702 12.39221902
3.48735863 11.83978947 6.23511654
5.25901622 11.84650105 6.10704612
4.47355591 11.57427437 7.68460684
9.26748613 8.00596779 9.52294279
8.27144593 9.16206717 8.61175405
7.57976363 8.28344744 9.99574748
13.67727326 16.35842170 3.83103859
14.40949469 17.06923528 2.37300989
13.23700183 0.66167410 3.35347424
13.87358528 4.03035928 6.26080254
13.83153774 4.77405194 4.66191100
13.07714775 3.18004274 4.90877252
16.07635366 6.73939881 7.05097514
11.10701468 6.37038944 8.24586214
0.76857075 9.20209980 9.05358178
16.19849266 11.93882826 11.28173613
10.14490580 9.28244858 13.33385497
9.05664787 6.26523944 16.56598182
15.08589335 6.87758701 0.59703131
10.62902781 7.74054622 15.73505943
11.98928736 7.28588825 14.65558388
10.92275709 6.02402756 15.30978690
8.18170676 12.84072328 6.62943085
8.95778277 12.19805621 8.03670235
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 47309
maximum and minimum number of plane-waves per node : 47309 47309
maximum number of plane-waves: 47309
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 674210. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 301333. kBytes
fftplans : 17246. kBytes
grid : 59878. kBytes
one-center: 586. kBytes
wavefun : 265167. 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 1204.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 412 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.102
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 : 9814
total energy-change (2. order) : 0.7271066E+04 (-0.3666983E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 975.29768676
Ewald energy TEWEN = -16848.93104498
-Hartree energ DENC = -33554.61394151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2958.53353776
PAW double counting = 43095.91800007 -42074.10396277
entropy T*S EENTRO = 0.04477105
eigenvalues EBANDS = -2898.60022985
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7271.06581606 eV
energy without entropy = 7271.02104501 energy(sigma->0) = 7271.05089238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11998
total energy-change (2. order) :-0.9356369E+04 (-0.8675331E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 975.29768676
Ewald energy TEWEN = -16848.93104498
-Hartree energ DENC = -33554.61394151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2958.53353776
PAW double counting = 43095.91800007 -42074.10396277
entropy T*S EENTRO = 0.06714347
eigenvalues EBANDS = -12254.99114333
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2085.30272499 eV
energy without entropy = -2085.36986846 energy(sigma->0) = -2085.32510615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11116
total energy-change (2. order) :-0.4909135E+03 (-0.4789241E+03)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 975.29768676
Ewald energy TEWEN = -16848.93104498
-Hartree energ DENC = -33554.61394151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2958.53353776
PAW double counting = 43095.91800007 -42074.10396277
entropy T*S EENTRO = 0.04854980
eigenvalues EBANDS = -12745.88609797
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2576.21627331 eV
energy without entropy = -2576.26482310 energy(sigma->0) = -2576.23245657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10934
total energy-change (2. order) :-0.4333115E+01 (-0.4330764E+01)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 975.29768676
Ewald energy TEWEN = -16848.93104498
-Hartree energ DENC = -33554.61394151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2958.53353776
PAW double counting = 43095.91800007 -42074.10396277
entropy T*S EENTRO = 0.04855305
eigenvalues EBANDS = -12750.21921654
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2580.54938863 eV
energy without entropy = -2580.59794167 energy(sigma->0) = -2580.56557297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11046
total energy-change (2. order) :-0.2695031E-01 (-0.2694961E-01)
number of electron 1203.9999896 magnetization
augmentation part 69.8793784 magnetization
Broyden mixing:
rms(total) = 0.10807E+02 rms(broyden)= 0.10802E+02
rms(prec ) = 0.11919E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 975.29768676
Ewald energy TEWEN = -16848.93104498
-Hartree energ DENC = -33554.61394151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2958.53353776
PAW double counting = 43095.91800007 -42074.10396277
entropy T*S EENTRO = 0.04855460
eigenvalues EBANDS = -12750.24616840
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2580.57633893 eV
energy without entropy = -2580.62489353 energy(sigma->0) = -2580.59252380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------