vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.12.02 21:57:15
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT from job 807 (LKU-21-SHH) GPU
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 = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE 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: MT from job 807 (LKU-21-SHH) GPU
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 0.041 0.086 0.995- 218 1.48 138 1.68 71 1.95 70 1.99
2 0.263 0.086 0.384- 130 1.65 160 1.68 148 1.69 73 1.92
3 0.986 0.275 0.039- 217 1.48 229 1.62 139 1.65 71 1.88
4 0.312 0.241 0.295- 131 1.67 130 1.67 108 1.84 72 1.87
5 0.099 0.106 0.525- 133 1.65 132 1.65 135 1.66 73 1.92
6 0.279 0.107 0.786- 154 1.64 134 1.64 166 1.64 109 1.85
7 0.097 0.273 0.618- 135 1.65 143 1.65 137 1.66 194 1.68
8 0.271 0.270 0.700- 134 1.65 136 1.66 137 1.70 74 1.89
9 0.019 0.460 0.990- 221 1.48 139 1.75 81 1.90 75 1.91
10 0.255 0.417 0.359- 140 1.69 72 1.89 77 1.93 90 1.95
11 0.069 0.596 0.130- 200 1.68 76 1.93 82 1.94 75 1.95
12 0.247 0.555 0.219- 219 1.48 141 1.64 140 1.67 76 1.93
13 0.088 0.377 0.463- 143 1.64 142 1.66 145 1.67 77 1.88
14 0.289 0.397 0.845- 144 1.68 136 1.69 110 1.86 91 1.97
15 0.293 0.581 0.813- 144 1.73 111 1.90 79 1.94 80 1.95
16 0.080 0.772 0.004- 156 1.73 147 1.77 85 1.92 82 1.93
17 0.256 0.804 0.414- 151 1.67 184 1.68 146 1.70 125 1.85
18 0.098 0.926 0.128- 236 1.49 147 1.68 150 1.78 70 1.96
19 0.240 0.931 0.272- 148 1.64 146 1.65 150 1.69 149 1.70
20 0.082 0.853 0.467- 153 1.64 152 1.67 151 1.68 112 1.86
21 0.256 0.760 0.864- 189 1.66 79 1.96 83 1.99 85 1.99
22 0.092 0.945 0.626- 133 1.65 213 1.66 153 1.67 84 1.87
23 0.267 0.927 0.724- 154 1.66 155 1.67 84 1.88 83 1.94
24 0.403 0.119 0.916- 224 1.50 223 1.50 166 1.66 88 1.86
25 0.582 0.093 0.381- 159 1.65 157 1.68 181 1.70 98 1.94
26 0.412 0.305 0.172- 167 1.67 131 1.67 158 1.68 113 1.84
27 0.569 0.236 0.249- 225 1.49 158 1.66 157 1.69 86 1.91
28 0.423 0.086 0.492- 163 1.63 161 1.64 159 1.67 160 1.68
29 0.576 0.121 0.853- 162 1.64 187 1.67 196 1.73 88 1.85
30 0.439 0.254 0.583- 165 1.65 163 1.67 173 1.69 74 1.92
31 0.572 0.257 0.725- 164 1.57 162 1.75 165 1.75 87 1.95
32 0.423 0.409 0.019- 178 1.65 169 1.66 167 1.70 91 1.98
33 0.584 0.429 0.329- 172 1.65 202 1.66 168 1.67 86 1.91
34 0.409 0.578 0.117- 179 1.61 141 1.66 169 1.69 171 1.70
35 0.572 0.592 0.223- 171 1.66 168 1.68 170 1.68 89 2.11
36 0.448 0.401 0.460- 172 1.66 173 1.67 126 1.85 90 1.94
37 0.436 0.653 0.665- 226 1.48 177 1.67 80 1.93 93 1.94
38 0.597 0.662 0.749- 175 1.64 174 1.64 177 1.65 176 1.66
39 0.419 0.712 0.968- 227 1.52 189 1.76 179 1.92 114 1.92 94 2.06
40 0.605 0.769 0.378- 180 1.71 209 1.76 92 2.01 89 2.05
41 0.414 0.930 0.195- 149 1.57 183 1.59 115 1.81
42 0.583 0.932 0.273- 181 1.64 180 1.65 182 1.66 183 1.71
43 0.423 0.796 0.512- 186 1.65 184 1.73 93 1.94 92 2.01
44 0.596 0.805 0.860- 185 1.66 216 1.68 175 1.69 94 1.84
45 0.427 0.944 0.621- 155 1.64 188 1.65 161 1.65 186 1.65
46 0.559 0.965 0.760- 228 1.47 187 1.64 185 1.64 188 1.66
47 0.719 0.069 0.975- 196 1.65 190 1.67 191 1.71 101 1.87
48 0.931 0.077 0.439- 132 1.68 97 1.86 116 1.86 95 1.92
49 0.821 0.191 0.087- 191 1.62 117 1.83 96 1.89
50 0.897 0.175 0.272- 192 1.66 128 1.86 95 1.88 96 1.97
51 0.753 0.104 0.523- 193 1.66 97 1.91 99 1.93 98 2.00
52 0.901 0.010 0.909- 212 1.69 138 1.69 118 1.86 101 1.88
53 0.760 0.226 0.666- 193 1.67 195 1.73 119 1.87 87 1.88
54 0.928 0.292 0.713- 230 1.49 195 1.68 194 1.70 100 1.97
55 0.775 0.465 0.983- 198 1.63 207 1.64 206 1.64 197 1.65
56 0.992 0.323 0.326- 192 1.65 201 1.65 142 1.66 120 1.86
57 0.709 0.612 0.083- 232 1.49 198 1.66 170 1.68 104 1.91
58 0.979 0.599 0.301- 231 1.49 200 1.65 199 1.66 121 1.86
59 0.894 0.476 0.835- 206 1.68 103 1.91 81 1.91 100 1.96
60 0.719 0.707 0.646- 176 1.66 210 1.67 205 1.68 122 1.89
61 0.871 0.658 0.752- 204 1.66 203 1.67 205 1.68 103 1.89
62 0.736 0.791 0.979- 216 1.66 215 1.72 104 1.92 106 1.93
63 0.935 0.761 0.396- 199 1.64 208 1.67 152 1.67 105 1.86
64 0.697 0.948 0.116- 190 1.68 182 1.72 127 1.87 106 1.90
65 0.837 0.780 0.251- 237 1.49 235 1.49 123 1.87 105 1.89
66 0.771 0.771 0.495- 208 1.66 210 1.66 211 1.68 209 1.73
67 0.913 0.774 0.890- 203 1.67 215 1.70 156 1.74 107 1.95
68 0.795 0.919 0.623- 214 1.71 211 1.72 124 1.86 99 1.93
69 0.943 0.931 0.744- 213 1.67 214 1.68 212 1.69 107 1.92
70 0.080 0.033 0.091- 238 1.11 273 1.11 18 1.96 1 1.99
71 0.054 0.199 0.000- 274 1.11 239 1.11 3 1.88 1 1.95
72 0.236 0.318 0.314- 240 1.10 275 1.11 4 1.87 10 1.89
73 0.188 0.126 0.459- 241 1.11 276 1.11 5 1.92 2 1.92
74 0.341 0.295 0.618- 242 1.11 277 1.11 8 1.89 30 1.92
75 0.995 0.531 0.072- 278 1.10 243 1.11 9 1.91 11 1.95
76 0.164 0.538 0.145- 279 1.11 244 1.11 12 1.93 11 1.93
77 0.167 0.443 0.424- 280 1.11 245 1.11 13 1.88 10 1.93
78 0.004 0.493 0.535- 222 1.10 373 1.10 220 1.10 145 1.43
79 0.230 0.673 0.793- 281 1.10 246 1.10 15 1.94 21 1.96
80 0.373 0.589 0.732- 282 1.11 247 1.12 37 1.93 15 1.95
81 0.990 0.496 0.889- 248 1.10 283 1.11 9 1.90 59 1.91
82 0.083 0.702 0.092- 249 1.10 284 1.11 16 1.93 11 1.94
83 0.272 0.866 0.820- 285 1.11 250 1.11 23 1.94 21 1.99
84 0.182 0.895 0.663- 286 1.10 251 1.11 22 1.87 23 1.88
85 0.176 0.754 0.949- 252 1.11 287 1.11 16 1.92 21 1.99
86 0.613 0.336 0.275- 253 1.11 288 1.11 33 1.91 27 1.91
87 0.673 0.290 0.683- 289 1.11 254 1.11 53 1.88 31 1.95
88 0.498 0.171 0.910- 290 1.10 255 1.11 29 1.85 24 1.86
89 0.615 0.674 0.305- 256 1.11 291 1.11 40 2.05 35 2.11
90 0.341 0.426 0.432- 292 1.11 257 1.11 36 1.94 10 1.95
91 0.382 0.394 0.912- 293 1.11 258 1.11 14 1.97 32 1.98
92 0.506 0.754 0.439- 382 1.11 381 1.11 43 2.01 40 2.01
93 0.386 0.723 0.591- 294 1.11 259 1.11 37 1.94 43 1.94
94 0.514 0.752 0.906- 260 1.11 295 1.12 44 1.84 39 2.06
95 0.924 0.084 0.328- 261 1.10 296 1.11 50 1.88 48 1.92
96 0.892 0.149 0.160- 262 1.10 297 1.10 49 1.89 50 1.97
97 0.856 0.136 0.492- 263 1.10 298 1.11 48 1.86 51 1.91
98 0.681 0.115 0.432- 264 1.11 299 1.11 25 1.94 51 2.00
99 0.741 0.007 0.578- 300 1.11 265 1.11 68 1.93 51 1.93
100 0.900 0.369 0.795- 301 1.11 266 1.11 59 1.96 54 1.97
101 0.791 0.024 0.906- 267 1.10 302 1.11 47 1.87 52 1.88
102 0.687 0.409 0.448- 233 1.10 372 1.10 234 1.10 202 1.43
103 0.862 0.548 0.756- 303 1.10 268 1.11 61 1.89 59 1.91
104 0.688 0.694 0.010- 269 1.11 304 1.11 57 1.91 62 1.92
105 0.909 0.831 0.317- 270 1.10 305 1.10 63 1.86 65 1.89
106 0.734 0.852 0.074- 271 1.10 306 1.11 64 1.90 62 1.93
107 0.957 0.840 0.808- 272 1.11 307 1.11 69 1.92 67 1.95
108 0.398 0.243 0.359- 310 1.09 308 1.09 309 1.10 4 1.84
109 0.202 0.132 0.857- 313 1.10 311 1.10 312 1.10 6 1.85
110 0.205 0.368 0.907- 314 1.10 316 1.10 315 1.10 14 1.86
111 0.274 0.572 0.922- 318 1.09 317 1.10 319 1.11 15 1.90
112 0.078 0.924 0.385- 320 1.09 321 1.10 322 1.10 20 1.86
113 0.414 0.399 0.225- 324 1.09 323 1.10 325 1.10 26 1.84
114 0.446 0.612 0.925- 326 1.09 327 1.10 328 1.10 39 1.92
115 0.430 0.925 0.091- 331 1.10 330 1.10 329 1.13 41 1.81
116 0.906 0.975 0.470- 332 1.09 333 1.10 334 1.10 48 1.86
117 0.764 0.279 0.109- 336 1.10 335 1.10 337 1.10 49 1.83
118 0.926 0.933 0.983- 339 1.09 338 1.10 340 1.10 52 1.86
119 0.779 0.153 0.745- 343 1.10 341 1.10 342 1.10 53 1.87
120 0.034 0.385 0.247- 345 1.10 344 1.10 346 1.10 56 1.86
121 0.885 0.548 0.283- 349 1.10 348 1.10 347 1.10 58 1.86
122 0.643 0.785 0.626- 352 1.09 350 1.09 351 1.11 60 1.89
123 0.887 0.757 0.157- 355 1.10 353 1.10 354 1.10 65 1.87
124 0.748 0.889 0.717- 358 1.08 356 1.10 357 1.10 68 1.86
125 0.254 0.698 0.396- 360 1.10 359 1.10 361 1.10 17 1.85
126 0.481 0.479 0.528- 364 1.10 363 1.10 362 1.10 36 1.85
127 0.776 0.991 0.179- 366 1.10 365 1.10 367 1.10 64 1.87
128 0.802 0.221 0.300- 368 1.10 369 1.10 370 1.10 50 1.86
129 0.666 0.397 0.893- 380 1.10 379 1.10 378 1.10 207 1.44
130 0.272 0.154 0.315- 2 1.65 4 1.67
131 0.338 0.249 0.201- 26 1.67 4 1.67
132 0.021 0.099 0.469- 5 1.65 48 1.68
133 0.107 0.031 0.585- 5 1.65 22 1.65
134 0.280 0.176 0.720- 6 1.64 8 1.65
135 0.090 0.184 0.582- 7 1.65 5 1.66
136 0.291 0.328 0.775- 8 1.66 14 1.69
137 0.175 0.281 0.674- 7 1.66 8 1.70
138 0.953 0.082 0.952- 1 1.68 52 1.69
139 0.983 0.365 0.004- 3 1.65 9 1.75
140 0.254 0.484 0.286- 12 1.67 10 1.69
141 0.330 0.567 0.174- 12 1.64 34 1.66
142 0.057 0.314 0.397- 13 1.66 56 1.66
143 0.112 0.333 0.544- 13 1.64 7 1.65
144 0.275 0.483 0.798- 14 1.68 15 1.73
145 0.007 0.430 0.479- 78 1.43 13 1.67
146 0.246 0.855 0.330- 19 1.65 17 1.70
147 0.096 0.860 0.056- 18 1.68 16 1.77
148 0.238 0.008 0.329- 19 1.64 2 1.69
149 0.328 0.934 0.227- 41 1.57 19 1.70
150 0.175 0.928 0.198- 19 1.69 18 1.78
151 0.175 0.822 0.467- 17 1.67 20 1.68
152 0.012 0.786 0.450- 63 1.67 20 1.67
153 0.061 0.887 0.554- 20 1.64 22 1.67
154 0.261 0.021 0.748- 6 1.64 23 1.66
155 0.344 0.921 0.665- 45 1.64 23 1.67
156 0.992 0.767 0.954- 16 1.73 67 1.74
157 0.564 0.168 0.321- 25 1.68 27 1.69
158 0.490 0.251 0.195- 27 1.66 26 1.68
159 0.504 0.078 0.438- 25 1.65 28 1.67
160 0.346 0.072 0.433- 2 1.68 28 1.68
161 0.421 0.020 0.562- 28 1.64 45 1.65
162 0.594 0.170 0.772- 29 1.64 31 1.75
163 0.421 0.171 0.535- 28 1.63 30 1.67
164 0.535 0.317 0.784- 31 1.57
165 0.511 0.240 0.644- 30 1.65 31 1.75
166 0.365 0.103 0.829- 6 1.64 24 1.66
167 0.402 0.332 0.078- 26 1.67 32 1.70
168 0.576 0.507 0.271- 33 1.67 35 1.68
169 0.412 0.492 0.068- 32 1.66 34 1.69
170 0.638 0.598 0.150- 57 1.68 35 1.68
171 0.485 0.591 0.179- 35 1.66 34 1.70
172 0.507 0.407 0.382- 33 1.65 36 1.66
173 0.461 0.318 0.511- 36 1.67 30 1.69
174 0.591 0.586 0.807- 375 0.97 38 1.64
175 0.632 0.737 0.798- 38 1.64 44 1.69
176 0.659 0.638 0.678- 60 1.66 38 1.66
177 0.511 0.690 0.714- 38 1.65 37 1.67
178 0.519 0.405 0.005- 376 0.97 32 1.65
179 0.402 0.655 0.063- 34 1.61 39 1.92
180 0.603 0.852 0.322- 42 1.65 40 1.71
181 0.594 0.012 0.325- 42 1.64 25 1.70
182 0.624 0.936 0.184- 42 1.66 64 1.72
183 0.485 0.927 0.254- 41 1.59 42 1.71
184 0.341 0.821 0.459- 17 1.68 43 1.73
185 0.571 0.882 0.806- 46 1.64 44 1.66
186 0.453 0.872 0.563- 45 1.65 43 1.65
187 0.547 0.033 0.826- 46 1.64 29 1.67
188 0.490 0.958 0.692- 45 1.65 46 1.66
189 0.338 0.739 0.911- 21 1.66 39 1.76
190 0.679 0.012 0.043- 47 1.67 64 1.68
191 0.772 0.135 0.029- 49 1.62 47 1.71
192 0.969 0.239 0.285- 56 1.65 50 1.66
193 0.736 0.177 0.585- 51 1.66 53 1.67
194 0.013 0.299 0.663- 7 1.68 54 1.70
195 0.848 0.276 0.659- 54 1.68 53 1.73
196 0.652 0.109 0.918- 47 1.65 29 1.73
197 0.836 0.434 0.051- 377 0.98 55 1.65
198 0.727 0.537 0.024- 55 1.63 57 1.66
199 0.961 0.680 0.351- 63 1.64 58 1.66
200 0.026 0.613 0.217- 58 1.65 11 1.68
201 0.911 0.360 0.364- 371 0.98 56 1.65
202 0.656 0.456 0.387- 102 1.43 33 1.66
203 0.892 0.693 0.841- 61 1.67 67 1.67
204 0.949 0.680 0.698- 374 0.97 61 1.66
205 0.795 0.702 0.708- 61 1.68 60 1.68
206 0.824 0.487 0.903- 55 1.64 59 1.68
207 0.716 0.394 0.961- 129 1.44 55 1.64
208 0.853 0.751 0.447- 66 1.66 63 1.67
209 0.691 0.776 0.434- 66 1.73 40 1.76
210 0.756 0.698 0.556- 66 1.66 60 1.67
211 0.791 0.850 0.549- 66 1.68 68 1.72
212 0.925 0.997 0.814- 52 1.69 69 1.69
213 0.028 0.950 0.699- 22 1.66 69 1.67
214 0.884 0.933 0.665- 69 1.68 68 1.71
215 0.829 0.788 0.941- 67 1.70 62 1.72
216 0.675 0.828 0.914- 62 1.66 44 1.68
217 0.989 0.281 0.126- 3 1.48
218 0.096 0.055 0.936- 1 1.48
219 0.231 0.628 0.261- 12 1.48
220 0.022 0.473 0.593- 78 1.10
221 0.104 0.446 0.992- 9 1.48
222 0.943 0.513 0.538- 78 1.10
223 0.413 0.042 0.957- 24 1.50
224 0.346 0.166 0.964- 24 1.50
225 0.626 0.199 0.194- 27 1.49
226 0.472 0.594 0.613- 37 1.48
227 0.411 0.781 0.024- 39 1.52
228 0.630 0.986 0.715- 46 1.47
229 0.898 0.241 0.027- 3 1.62
230 0.941 0.221 0.762- 54 1.49
231 0.034 0.554 0.351- 58 1.49
232 0.780 0.624 0.131- 57 1.49
233 0.711 0.448 0.493- 102 1.10
234 0.735 0.372 0.426- 102 1.10
235 0.766 0.830 0.240- 65 1.49
236 0.031 0.907 0.181- 18 1.49
237 0.806 0.707 0.287- 65 1.49
238 0.054 0.060 0.143- 70 1.11
239 0.111 0.212 0.029- 71 1.11
240 0.192 0.291 0.352- 72 1.10
241 0.163 0.176 0.426- 73 1.11
242 0.353 0.358 0.627- 74 1.11
243 0.948 0.570 0.052- 75 1.11
244 0.144 0.477 0.152- 76 1.11
245 0.133 0.486 0.389- 77 1.11
246 0.167 0.663 0.802- 79 1.10
247 0.337 0.558 0.687- 80 1.12
248 0.038 0.478 0.849- 81 1.10
249 0.046 0.733 0.134- 82 1.10
250 0.330 0.880 0.845- 83 1.11
251 0.158 0.842 0.692- 84 1.11
252 0.176 0.690 0.953- 85 1.11
253 0.630 0.355 0.215- 86 1.11
254 0.661 0.321 0.627- 87 1.11
255 0.490 0.228 0.880- 88 1.11
256 0.668 0.692 0.272- 89 1.11
257 0.345 0.491 0.438- 90 1.11
258 0.401 0.333 0.904- 91 1.11
259 0.347 0.681 0.561- 93 1.11
260 0.547 0.697 0.911- 94 1.11
261 0.981 0.064 0.304- 95 1.10
262 0.887 0.085 0.156- 96 1.10
263 0.850 0.196 0.470- 97 1.10
264 0.721 0.098 0.384- 98 1.11
265 0.698 0.974 0.541- 99 1.11
266 0.931 0.341 0.844- 100 1.11
267 0.780 0.056 0.852- 101 1.10
268 0.799 0.535 0.751- 103 1.11
269 0.678 0.661 0.955- 104 1.11
270 0.882 0.884 0.342- 105 1.10
271 0.712 0.808 0.116- 106 1.10
272 0.977 0.792 0.768- 107 1.11
273 0.140 0.060 0.088- 70 1.11
274 0.063 0.213 0.938- 71 1.11
275 0.206 0.329 0.259- 72 1.11
276 0.229 0.154 0.500- 73 1.11
277 0.306 0.293 0.564- 74 1.11
278 0.967 0.496 0.119- 75 1.10
279 0.193 0.538 0.087- 76 1.11
280 0.189 0.477 0.474- 77 1.11
281 0.237 0.693 0.732- 79 1.10
282 0.417 0.544 0.747- 80 1.11
283 0.995 0.561 0.894- 81 1.11
284 0.143 0.715 0.113- 82 1.11
285 0.231 0.901 0.856- 83 1.11
286 0.209 0.872 0.609- 84 1.10
287 0.214 0.771 0.998- 85 1.11
288 0.670 0.321 0.302- 86 1.11
289 0.689 0.337 0.724- 87 1.11
290 0.518 0.183 0.970- 88 1.10
291 0.637 0.630 0.347- 89 1.11
292 0.311 0.409 0.486- 90 1.11
293 0.427 0.427 0.880- 91 1.11
294 0.346 0.763 0.623- 93 1.11
295 0.481 0.743 0.850- 94 1.12
296 0.882 0.038 0.311- 95 1.11
297 0.952 0.162 0.139- 96 1.10
298 0.882 0.144 0.551- 97 1.11
299 0.681 0.180 0.428- 98 1.11
300 0.706 0.027 0.628- 99 1.11
301 0.839 0.348 0.802- 100 1.11
302 0.769 0.964 0.894- 101 1.11
303 0.888 0.529 0.701- 103 1.10
304 0.630 0.718 0.025- 104 1.11
305 0.960 0.848 0.282- 105 1.10
306 0.796 0.857 0.090- 106 1.11
307 0.012 0.859 0.835- 107 1.11
308 0.379 0.245 0.420- 108 1.09
309 0.431 0.189 0.351- 108 1.10
310 0.438 0.292 0.349- 108 1.09
311 0.209 0.193 0.876- 109 1.10
312 0.144 0.126 0.831- 109 1.10
313 0.205 0.095 0.909- 109 1.10
314 0.200 0.407 0.958- 110 1.10
315 0.149 0.366 0.876- 110 1.10
316 0.218 0.309 0.930- 110 1.10
317 0.301 0.520 0.949- 111 1.10
318 0.286 0.623 0.959- 111 1.09
319 0.210 0.562 0.922- 111 1.11
320 0.020 0.948 0.372- 112 1.09
321 0.119 0.972 0.394- 112 1.10
322 0.097 0.892 0.332- 112 1.10
323 0.363 0.433 0.206- 113 1.10
324 0.412 0.393 0.289- 113 1.09
325 0.466 0.433 0.210- 113 1.10
326 0.406 0.565 0.941- 114 1.09
327 0.453 0.614 0.861- 114 1.10
328 0.503 0.595 0.949- 114 1.10
329 0.421 0.863 0.070- 115 1.13
330 0.388 0.962 0.059- 115 1.10
331 0.490 0.943 0.076- 115 1.10
332 0.941 0.927 0.446- 116 1.09
333 0.914 0.972 0.534- 116 1.10
334 0.845 0.964 0.457- 116 1.10
335 0.716 0.260 0.147- 117 1.10
336 0.798 0.325 0.139- 117 1.10
337 0.739 0.304 0.056- 117 1.10
338 0.988 0.917 0.981- 118 1.10
339 0.890 0.881 0.984- 118 1.09
340 0.917 0.963 0.039- 118 1.10
341 0.833 0.120 0.733- 119 1.10
342 0.785 0.182 0.802- 119 1.10
343 0.729 0.113 0.748- 119 1.10
344 0.056 0.440 0.270- 120 1.10
345 0.082 0.354 0.217- 120 1.10
346 0.989 0.399 0.203- 120 1.10
347 0.852 0.576 0.236- 121 1.10
348 0.894 0.486 0.267- 121 1.10
349 0.849 0.549 0.336- 121 1.10
350 0.662 0.838 0.595- 122 1.09
351 0.605 0.752 0.586- 122 1.11
352 0.607 0.802 0.676- 122 1.09
353 0.914 0.809 0.131- 123 1.10
354 0.934 0.714 0.170- 123 1.10
355 0.849 0.730 0.113- 123 1.10
356 0.780 0.839 0.741- 124 1.10
357 0.758 0.940 0.756- 124 1.10
358 0.686 0.876 0.718- 124 1.08
359 0.199 0.679 0.367- 125 1.10
360 0.303 0.678 0.360- 125 1.10
361 0.257 0.668 0.453- 125 1.10
362 0.542 0.470 0.545- 126 1.10
363 0.477 0.537 0.500- 126 1.10
364 0.445 0.480 0.581- 126 1.10
365 0.783 0.955 0.232- 127 1.10
366 0.832 0.991 0.148- 127 1.10
367 0.760 0.050 0.197- 127 1.10
368 0.799 0.231 0.363- 128 1.10
369 0.797 0.278 0.271- 128 1.10
370 0.752 0.185 0.282- 128 1.10
371 0.923 0.392 0.410- 201 0.98
372 0.643 0.372 0.476- 102 1.10
373 0.041 0.542 0.517- 78 1.10
374 0.938 0.699 0.646- 204 0.97
375 0.589 0.534 0.784- 174 0.97
376 0.536 0.375 0.959- 178 0.97
377 0.879 0.403 0.032- 197 0.98
378 0.623 0.445 0.898- 129 1.10
379 0.701 0.407 0.839- 129 1.10
380 0.635 0.341 0.885- 129 1.10
381 0.470 0.732 0.390- 92 1.11
382 0.522 0.699 0.470- 92 1.11
LATTYP: Found a base centered orthorhombic cell.
ALAT = 24.1367010671
B/A-ratio = 1.0050125313
C/A-ratio = 0.7088789786
Lattice vectors:
A1 = ( -17.1100000000, 0.0000000000, -0.0427750000)
A2 = ( 0.0427750000, 0.0000000000, 17.1100000000)
A3 = ( 0.0000000000, 17.1100000000, 0.0000000000)
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
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 5008.9571
direct lattice vectors reciprocal lattice vectors
17.110000000 0.000000000 0.042775000 0.058445719 0.000000000 -0.000146114
0.000000000 17.110000000 0.000000000 0.000000000 0.058445354 0.000000000
0.042775000 0.000000000 17.110000000 -0.000146114 0.000000000 0.058445719
length of vectors
17.110053469 17.110000000 17.110053469 0.058445902 0.058445354 0.058445902
position of ions in fractional coordinates (direct lattice)
0.040587590 0.086072070 0.994897400
0.262739390 0.086480480 0.384143830
0.985594360 0.275444950 0.039307190
0.311504120 0.240861830 0.294612650
0.099335600 0.106371810 0.525074070
0.278894040 0.106810370 0.786077110
0.096890000 0.273199650 0.618303150
0.270787150 0.270230700 0.699887300
0.019045860 0.460133870 0.989676490
0.254929040 0.417416340 0.358994480
0.068635430 0.596016280 0.129694920
0.246636790 0.554574450 0.218925240
0.087689050 0.377396510 0.462856690
0.288928020 0.397472180 0.844786150
0.292761000 0.581069720 0.813093290
0.079794530 0.772488610 0.004047720
0.255599740 0.803939830 0.414416390
0.097714500 0.926394250 0.128371900
0.239515720 0.931441340 0.272275320
0.081615210 0.852691390 0.466680990
0.256191600 0.759630050 0.863963960
0.092258340 0.944886120 0.626131620
0.267050100 0.926848590 0.724290120
0.402938170 0.119474510 0.916303390
0.582073230 0.092753830 0.381450070
0.412170590 0.305416090 0.171581950
0.569186900 0.236382700 0.249198240
0.423466770 0.085699050 0.491960620
0.576091930 0.121467000 0.853299130
0.439160050 0.254145610 0.582541970
0.572158560 0.256950230 0.724594450
0.423212030 0.408886490 0.019288990
0.583710660 0.428615840 0.328514060
0.409036540 0.577797420 0.117233820
0.572049810 0.592145830 0.222763100
0.448177830 0.400969810 0.460154780
0.436370350 0.653200830 0.664557880
0.596788590 0.662222650 0.749235090
0.418821010 0.711855130 0.968186270
0.605256620 0.768951540 0.377670130
0.414214120 0.930178970 0.195046440
0.583341020 0.932001310 0.272595190
0.423371980 0.795630840 0.511760600
0.595874280 0.804700000 0.859861240
0.426720090 0.944102270 0.621407320
0.559064460 0.964744100 0.759537160
0.719375820 0.069387020 0.975064500
0.930854400 0.076802240 0.439240660
0.821306040 0.191329350 0.087311450
0.897275970 0.175231200 0.271965600
0.752941310 0.104379110 0.522698870
0.900507360 0.009533550 0.909055850
0.759796780 0.225972470 0.666042300
0.927986290 0.292335430 0.713418920
0.775084750 0.465332460 0.983332440
0.991754130 0.323047040 0.325609540
0.708506000 0.612222060 0.083073730
0.979404720 0.598935100 0.300729470
0.893984200 0.476437860 0.835182070
0.719336680 0.707239870 0.646313470
0.871148860 0.658418410 0.752452320
0.735807190 0.790805230 0.979211980
0.935292950 0.760890000 0.395629070
0.697108350 0.948105850 0.115877380
0.836504160 0.779972720 0.250650350
0.770517280 0.771233670 0.494518980
0.913446410 0.774439470 0.890359250
0.795338900 0.918615260 0.622656980
0.943337240 0.930645560 0.743627890
0.080436570 0.033408350 0.090593650
0.054460740 0.198960790 0.000290350
0.236406900 0.317856810 0.314282270
0.188007480 0.125890570 0.458762110
0.340912830 0.295366990 0.618335870
0.995166720 0.531199770 0.072123830
0.163915750 0.537650040 0.144729600
0.166516550 0.443228120 0.424075300
0.003635460 0.492738050 0.535053770
0.230207200 0.673455770 0.792987190
0.372793020 0.588699330 0.731867020
0.989807830 0.496350030 0.888879840
0.083118010 0.701824600 0.092000130
0.272129710 0.865929070 0.820023340
0.181998100 0.894688020 0.662604610
0.176037520 0.754457540 0.948670870
0.613482310 0.335544390 0.274672770
0.672729120 0.290460300 0.682921840
0.497994300 0.171402800 0.909806850
0.614557110 0.674011110 0.304665090
0.341432060 0.426448500 0.431957690
0.381814040 0.394294130 0.912257340
0.506164090 0.754036830 0.439375530
0.386444320 0.723255310 0.591164750
0.513726930 0.752423160 0.905841360
0.924396090 0.084331410 0.327562690
0.892435850 0.149231450 0.160190020
0.855741090 0.135704940 0.492022760
0.680999890 0.115459500 0.431881080
0.741232750 0.006509150 0.577581350
0.900326750 0.369166560 0.794973080
0.791410890 0.023725630 0.906483420
0.687389470 0.409006680 0.447978340
0.861712190 0.548443580 0.756341250
0.688178690 0.693917880 0.010090820
0.908584120 0.830680160 0.317205360
0.733840890 0.851797210 0.074110400
0.957397590 0.839608850 0.807575450
0.397877820 0.243028070 0.358690840
0.201765480 0.132330040 0.857419780
0.204975770 0.367711490 0.907335080
0.273866430 0.572036310 0.922326210
0.078128030 0.923759810 0.384605120
0.413771140 0.398555550 0.225151580
0.446119500 0.612182470 0.924751760
0.430090210 0.924946320 0.090569980
0.906390120 0.975245630 0.470397590
0.764385700 0.279301510 0.109261750
0.925947760 0.933494440 0.982594900
0.779064420 0.152787050 0.744643170
0.033629050 0.384982950 0.246805700
0.885155250 0.547685950 0.283343870
0.643459850 0.785174230 0.626252680
0.887152390 0.756595060 0.156557290
0.748266710 0.889376860 0.716713500
0.253860540 0.697626320 0.395674030
0.480724880 0.479213290 0.527556980
0.775512250 0.990597090 0.178675010
0.802382290 0.220804640 0.299797260
0.666346660 0.397043570 0.892658560
0.272308450 0.153544160 0.315278430
0.337553280 0.249485950 0.200634520
0.021112740 0.099357700 0.469420100
0.106621000 0.031213280 0.585093120
0.280351160 0.176440540 0.719921660
0.090028930 0.184263290 0.582395100
0.290704280 0.327686630 0.775042590
0.175473450 0.281368650 0.673918650
0.952526740 0.081930730 0.951806320
0.982970450 0.365183870 0.004079320
0.253777680 0.483808820 0.286085390
0.330446130 0.566608850 0.173604940
0.057238640 0.313704980 0.396536540
0.111937310 0.332890100 0.543926310
0.274515140 0.482604700 0.798071470
0.007127990 0.430332030 0.479328190
0.246029830 0.854598670 0.329754930
0.096258080 0.860387240 0.055912300
0.237756940 0.008391590 0.329412380
0.327801250 0.933923010 0.226772890
0.175241610 0.927572750 0.197693180
0.175048360 0.822391150 0.466629190
0.012484260 0.785734170 0.449635580
0.061117420 0.887256260 0.553946470
0.260664290 0.020591390 0.748132350
0.344333680 0.920979530 0.664557600
0.992168720 0.767199420 0.953765260
0.564348860 0.168439620 0.321117270
0.490302330 0.250501120 0.194727140
0.504345760 0.078394790 0.437577030
0.346460440 0.072461770 0.432733360
0.421193840 0.019767000 0.561905000
0.594485300 0.169577470 0.772180640
0.420731180 0.170796730 0.534714210
0.535269120 0.316922590 0.783579240
0.511186200 0.240103270 0.644330260
0.364567010 0.103316720 0.829117790
0.402151780 0.331810930 0.078368360
0.575873010 0.506638370 0.270698260
0.411750080 0.492351190 0.068006570
0.637863420 0.597527630 0.149619270
0.485461140 0.590611430 0.179400930
0.506526750 0.407163850 0.382303780
0.460614570 0.318290710 0.510685150
0.591239770 0.585941190 0.807068240
0.631935740 0.736634770 0.798102850
0.659253900 0.638193630 0.678464310
0.511395190 0.689733330 0.714492570
0.518698290 0.404694890 0.004714280
0.401872560 0.654591090 0.063044780
0.603040580 0.851911250 0.321959470
0.594290580 0.011823720 0.324630710
0.623895310 0.936344340 0.184188890
0.485351300 0.927056830 0.254342690
0.341128590 0.821195150 0.459499350
0.570836940 0.881610210 0.806190150
0.452997780 0.872028490 0.562764290
0.546778860 0.032603450 0.826416890
0.489963520 0.958201300 0.692314380
0.337984830 0.739298910 0.911401640
0.679067410 0.011916700 0.043398240
0.771893250 0.134917730 0.029498180
0.969253240 0.238894930 0.284884260
0.736089240 0.176911720 0.585230000
0.013315420 0.299259620 0.662757650
0.847847660 0.275837140 0.659415020
0.652174570 0.108806730 0.918134250
0.835875360 0.434348440 0.051264470
0.726785480 0.536919580 0.024425470
0.960949880 0.679792800 0.350759070
0.025760620 0.613128250 0.216820930
0.911179590 0.359670150 0.363907890
0.656019200 0.455874210 0.386589640
0.891855670 0.693161970 0.841020590
0.948949090 0.679601230 0.698047410
0.795266280 0.701965490 0.708281590
0.824060450 0.486705370 0.903314440
0.715580270 0.393627230 0.960668510
0.852772190 0.751328000 0.447206070
0.690690170 0.776351290 0.433526340
0.756425360 0.697664490 0.556371740
0.790557920 0.850242050 0.549464860
0.925430390 0.996852390 0.814474480
0.028123270 0.949503340 0.699086840
0.884140320 0.932637590 0.665316390
0.828712830 0.788417790 0.941066640
0.674671940 0.827676230 0.913571270
0.988867010 0.280731090 0.125721850
0.095965940 0.055189830 0.936132900
0.230606240 0.628102220 0.261338250
0.021898000 0.472625210 0.593455120
0.104240890 0.446339190 0.991563600
0.942811970 0.513138130 0.538217030
0.412588470 0.042335290 0.956741610
0.345946320 0.165975050 0.964069540
0.625924810 0.198700530 0.194467700
0.472481070 0.594206940 0.612545830
0.411056980 0.780944260 0.023864390
0.629705540 0.985720740 0.715278300
0.898185750 0.241133260 0.027167700
0.941300790 0.221124940 0.762033900
0.034112330 0.553502500 0.351093670
0.779910090 0.623865650 0.131263130
0.711492830 0.448218770 0.492866110
0.735180030 0.371708440 0.425904530
0.766174010 0.830361350 0.239635020
0.031264760 0.906582030 0.180910760
0.806089500 0.706604150 0.286500500
0.054446200 0.060452610 0.143378360
0.110942700 0.212177620 0.028930450
0.191958840 0.290890230 0.352366480
0.163380440 0.175842450 0.425547650
0.353420790 0.358155910 0.627444170
0.947833690 0.570085020 0.051752910
0.143717220 0.476644590 0.151800780
0.132688390 0.486144010 0.389426850
0.167076090 0.662844960 0.801626070
0.336857330 0.557515110 0.687320420
0.037636290 0.478085200 0.849405200
0.045756290 0.733052240 0.134416290
0.330023890 0.879898980 0.845445740
0.157741390 0.842203390 0.691602210
0.175662820 0.689740610 0.953375750
0.630179640 0.355085350 0.215151790
0.660726620 0.320792330 0.627157180
0.490061770 0.228486620 0.879999210
0.667555270 0.691666740 0.271954200
0.344754090 0.491057900 0.437885890
0.400962690 0.332863630 0.903542350
0.347180630 0.681488210 0.560841570
0.546956330 0.697205050 0.910734470
0.981238490 0.064325860 0.304201670
0.887337960 0.085327850 0.156471550
0.850392530 0.195920010 0.469705420
0.720870160 0.098351370 0.383671380
0.698374270 0.974227890 0.541287750
0.931443200 0.340745860 0.844338830
0.780025620 0.055877630 0.851760090
0.798735410 0.534632740 0.750810350
0.678086230 0.661190520 0.955245210
0.882345230 0.883697980 0.342050420
0.712154730 0.808027120 0.116383950
0.976566950 0.792006750 0.768184820
0.139638770 0.060173290 0.087787460
0.063394610 0.212525190 0.937679570
0.206025720 0.329189370 0.258530450
0.229363000 0.153707020 0.500222110
0.306348440 0.293444840 0.563643970
0.967466230 0.496454170 0.119001110
0.193021310 0.538403510 0.086887390
0.188871460 0.477116180 0.474332400
0.237384730 0.692784620 0.731921400
0.416869510 0.543725100 0.747119220
0.994645650 0.560699770 0.893823570
0.143034370 0.715165440 0.112989110
0.230844880 0.900573220 0.856245640
0.209362530 0.871902500 0.608713860
0.214493880 0.771480920 0.998162720
0.670074070 0.320871880 0.302438150
0.688894860 0.337140520 0.724491180
0.517553530 0.183105950 0.970106460
0.637018920 0.629964990 0.346642430
0.310646090 0.409220960 0.486437610
0.427076790 0.427015310 0.879504360
0.346368630 0.762872390 0.623064090
0.481322800 0.743332830 0.850145380
0.882067700 0.038411090 0.310750360
0.952078720 0.162182410 0.139223930
0.882028090 0.143615800 0.550722280
0.680905620 0.180167750 0.428273810
0.705575180 0.026788680 0.627753120
0.839234880 0.348237090 0.802076330
0.769407640 0.964000720 0.894341020
0.887960140 0.528750990 0.700688730
0.629934040 0.717968270 0.025405920
0.959607140 0.848260060 0.282234570
0.796144280 0.857381580 0.090216830
0.012391120 0.859436770 0.835485810
0.379201660 0.244993350 0.419894950
0.431038470 0.188820200 0.350875330
0.438042580 0.291781720 0.348909630
0.208893630 0.193280720 0.876374110
0.143594940 0.125832600 0.830930410
0.204727050 0.094740760 0.909271900
0.199536510 0.406830900 0.957758220
0.149063090 0.365963420 0.875707600
0.217501900 0.308874560 0.930255550
0.300658700 0.520443390 0.949187560
0.285855550 0.622645720 0.959198050
0.209953250 0.561730320 0.921645860
0.020308000 0.947771970 0.372477720
0.118512630 0.972478480 0.394386720
0.096792470 0.892405440 0.331624380
0.363379150 0.433124470 0.206382990
0.412015200 0.393359190 0.288715310
0.465871210 0.432626890 0.209562270
0.406034530 0.565474740 0.940596880
0.453401340 0.613910140 0.861155160
0.503325230 0.595327160 0.949005660
0.421097680 0.862886060 0.070350530
0.387714690 0.961633620 0.059224500
0.490024560 0.942545020 0.075949710
0.940501750 0.927363540 0.446108310
0.913573990 0.972355330 0.534206410
0.844521080 0.963827340 0.457239550
0.715969040 0.259945510 0.147166910
0.797964270 0.324918410 0.139240230
0.738959000 0.304068640 0.055594920
0.987734220 0.916682460 0.980759070
0.889701100 0.881160240 0.983946360
0.916622770 0.963465150 0.038941980
0.832963730 0.119587090 0.733482010
0.784998410 0.181799890 0.801759590
0.729123430 0.112658420 0.748162870
0.056494770 0.440221270 0.270243030
0.081794220 0.354474680 0.217166580
0.988796020 0.398921410 0.202994310
0.851648900 0.575860110 0.236274260
0.894163700 0.486162800 0.267353590
0.848901620 0.548596840 0.336456420
0.661681000 0.837764230 0.595213620
0.605221630 0.752329690 0.586031990
0.607151360 0.802265990 0.675876300
0.914385800 0.808762080 0.130663370
0.933851330 0.714485650 0.169535130
0.848854710 0.729611300 0.112898520
0.780213150 0.839404500 0.741341100
0.758262530 0.939630400 0.755683590
0.686371610 0.876075840 0.718319450
0.199449680 0.679405040 0.367091940
0.303157090 0.677747120 0.359743110
0.256960860 0.667679970 0.452575270
0.541788630 0.469772470 0.545343850
0.476880140 0.537207100 0.500246960
0.445228600 0.479888350 0.581028790
0.782824820 0.954986020 0.231577070
0.831720760 0.991219680 0.147700100
0.760290110 0.050360630 0.196670870
0.798739210 0.231408650 0.362860060
0.797226560 0.277903470 0.270879120
0.752210170 0.184694070 0.282142350
0.923455740 0.391819780 0.409985570
0.642716130 0.371577650 0.475660350
0.040891890 0.542101210 0.516912090
0.938407560 0.698749770 0.645648660
0.588984340 0.534225930 0.783769690
0.535657160 0.375264320 0.959148300
0.879319500 0.402645110 0.032111020
0.623297590 0.444532610 0.898118990
0.701396530 0.406983980 0.839497110
0.635379060 0.341293090 0.885448600
0.470013110 0.732379780 0.389967310
0.521866680 0.698996780 0.470159100
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)
0.058445719 0.000000000 -0.000146114 1.000000000 0.000000000 0.000000000
0.000000000 0.058445354 0.000000000 0.000000000 1.000000000 0.000000000
-0.000146114 0.000000000 0.058445719 0.000000000 0.000000000 1.000000000
Length of vectors
0.058445902 0.058445354 0.058445902
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= 795
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 = 592704
max r-space proj IRMAX = 1354 max aug-charges IRDMAX= 4155
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 69 60 87 166
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.16, 8.16 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 16.32, 16.32 a.u.
SYSTEM = MT from job 807 (LKU-21-SHH) GPU
POSCAR = MT from job 807 (LKU-21-SHH) GPU
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. 27.90 27.90 27.90*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 = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 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= -0.669E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 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
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. = 13.11 88.49
Fermi-wavevector in a.u.,A,eV,Ry = 1.017891 1.923535 14.097021 1.036102
Thomas-Fermi vector in A = 2.151317
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 193
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5008.96
direct lattice vectors reciprocal lattice vectors
17.110000000 0.000000000 0.042775000 0.058445719 0.000000000 -0.000146114
0.000000000 17.110000000 0.000000000 0.000000000 0.058445354 0.000000000
0.042775000 0.000000000 17.110000000 -0.000146114 0.000000000 0.058445719
length of vectors
17.110053469 17.110000000 17.110053469 0.058445902 0.058445354 0.058445902
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)
0.04058759 0.08607207 0.99489740
0.26273939 0.08648048 0.38414383
0.98559436 0.27544495 0.03930719
0.31150412 0.24086183 0.29461265
0.09933560 0.10637181 0.52507407
0.27889404 0.10681037 0.78607711
0.09689000 0.27319965 0.61830315
0.27078715 0.27023070 0.69988730
0.01904586 0.46013387 0.98967649
0.25492904 0.41741634 0.35899448
0.06863543 0.59601628 0.12969492
0.24663679 0.55457445 0.21892524
0.08768905 0.37739651 0.46285669
0.28892802 0.39747218 0.84478615
0.29276100 0.58106972 0.81309329
0.07979453 0.77248861 0.00404772
0.25559974 0.80393983 0.41441639
0.09771450 0.92639425 0.12837190
0.23951572 0.93144134 0.27227532
0.08161521 0.85269139 0.46668099
0.25619160 0.75963005 0.86396396
0.09225834 0.94488612 0.62613162
0.26705010 0.92684859 0.72429012
0.40293817 0.11947451 0.91630339
0.58207323 0.09275383 0.38145007
0.41217059 0.30541609 0.17158195
0.56918690 0.23638270 0.24919824
0.42346677 0.08569905 0.49196062
0.57609193 0.12146700 0.85329913
0.43916005 0.25414561 0.58254197
0.57215856 0.25695023 0.72459445
0.42321203 0.40888649 0.01928899
0.58371066 0.42861584 0.32851406
0.40903654 0.57779742 0.11723382
0.57204981 0.59214583 0.22276310
0.44817783 0.40096981 0.46015478
0.43637035 0.65320083 0.66455788
0.59678859 0.66222265 0.74923509
0.41882101 0.71185513 0.96818627
0.60525662 0.76895154 0.37767013
0.41421412 0.93017897 0.19504644
0.58334102 0.93200131 0.27259519
0.42337198 0.79563084 0.51176060
0.59587428 0.80470000 0.85986124
0.42672009 0.94410227 0.62140732
0.55906446 0.96474410 0.75953716
0.71937582 0.06938702 0.97506450
0.93085440 0.07680224 0.43924066
0.82130604 0.19132935 0.08731145
0.89727597 0.17523120 0.27196560
0.75294131 0.10437911 0.52269887
0.90050736 0.00953355 0.90905585
0.75979678 0.22597247 0.66604230
0.92798629 0.29233543 0.71341892
0.77508475 0.46533246 0.98333244
0.99175413 0.32304704 0.32560954
0.70850600 0.61222206 0.08307373
0.97940472 0.59893510 0.30072947
0.89398420 0.47643786 0.83518207
0.71933668 0.70723987 0.64631347
0.87114886 0.65841841 0.75245232
0.73580719 0.79080523 0.97921198
0.93529295 0.76089000 0.39562907
0.69710835 0.94810585 0.11587738
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position of ions in cartesian coordinates (Angst):
0.73701040 1.47269312 17.02443065
4.51190272 1.47968101 6.58393961
16.86520086 4.71286309 0.71470482
5.34243755 4.12114591 5.05414703
1.72209216 1.82002167 8.98826642
4.80550147 1.82752543 13.46170904
1.68423582 4.67444601 10.58331137
4.66310582 4.62364728 11.98665462
0.36820808 7.87289052 16.93417943
4.37719186 7.14199358 6.15330014
1.17989991 10.19783855 2.22201596
4.22932000 9.48876884 3.75636075
1.52015834 6.45725429 7.92322887
4.97969415 6.80074900 14.46664992
5.04392078 9.94210291 13.92454904
1.36545755 13.21728012 0.07266970
4.39103821 13.75541049 7.10159771
1.67738620 15.85060562 2.20062295
4.10976055 15.93696133 4.66887601
1.41639852 14.58954968 7.98840283
4.42039433 12.99727016 14.79338195
1.60532298 16.16700151 10.71705837
4.60020872 15.85837937 12.40402702
6.93346697 2.04420887 15.69518668
9.97558949 1.58701803 6.55150888
7.05957821 5.22566930 2.95339776
9.74944731 4.04450800 4.28812886
7.26656005 1.46631075 8.43556000
9.89343279 2.07830037 14.62459045
7.53894669 4.34843139 9.98607818
9.82062749 4.39641844 12.42228512
7.24198292 6.99604784 0.34813751
10.00134158 7.33361702 5.64584379
7.00362988 9.88611386 2.02336720
9.79730094 10.13161515 3.83594607
7.68800579 6.86059345 7.89241909
7.49472315 11.17626620 11.38925107
10.24310131 11.33062954 12.84494002
7.20744165 12.17984127 16.58358215
10.37209561 13.15676085 6.48782578
7.09554670 15.91536218 3.35496260
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7.26578514 13.61324367 8.77433360
10.23218950 13.76841700 14.73771434
7.32776144 16.15358984 10.65053220
9.59808211 16.50677155 13.01959479
12.35022866 1.18721191 16.71412490
15.94570730 1.31408633 7.55522499
14.05628109 3.27364518 1.52903028
15.36402518 2.99820583 4.69171240
12.90518426 1.78592657 8.97558473
15.44656579 0.16311904 15.59246480
13.02861287 3.86638896 11.42848406
15.90836192 5.00185921 12.24629233
13.30376212 7.96183839 16.85797230
16.98284111 5.52733485 5.61360151
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16.01978541 13.01882790 6.80922054
11.93248052 16.22209109 2.01248078
14.32330775 13.34533324 4.32440895
13.20470371 13.19580809 8.49417862
15.66715319 13.25065933 15.27311944
13.63488273 15.71750710 10.68768155
16.17230886 15.92334553 12.76382445
1.38014486 0.57161687 1.55349803
0.93183568 3.40421912 0.00729745
4.05836548 5.43853002 5.38748194
3.23643153 2.15398765 7.85746172
5.85946784 5.05372920 10.59430928
17.03038768 9.08882806 1.27660699
2.81078929 9.19919218 2.48333495
2.86723799 7.58363313 7.26305113
0.08508965 8.43074804 9.15492551
3.97276522 11.52282822 13.57785793
6.40979418 10.07264554 12.53819093
16.97363381 8.49254901 15.25107309
1.42608446 12.00821891 1.57767760
4.69121584 14.81604639 14.04223970
3.14233040 15.30811202 11.34494985
3.05258136 12.90876851 16.23928859
10.50843145 5.74116451 4.72589280
11.53960722 4.96977573 11.71356867
8.55959946 2.93270191 15.58809691
10.52810420 11.53233009 5.23910737
5.86037954 7.29653383 7.40540083
6.57186003 6.74637256 15.62505518
8.67926187 12.90157016 7.53936649
6.63734939 12.37489835 10.13135903
8.82861514 12.87396027 15.52092034
15.83042859 1.44291043 5.64413867
15.27642952 2.55335011 2.77902519
14.66277632 2.32191152 8.45511375
11.67038183 1.97551205 7.41861505
12.70719839 0.11137156 9.91412313
15.43859567 6.31643984 13.64050088
13.57981516 0.40594553 15.54378392
11.78039611 6.99810429 7.69431248
14.77624807 9.38386965 12.97785853
11.77516902 11.87293493 0.20209077
15.55944275 14.21293754 5.46624840
12.55918770 14.57425026 1.29941899
16.41561680 14.36570742 13.85856863
6.82303250 4.15821028 6.15421950
3.48888349 2.26416698 14.67908295
3.54594668 6.29154359 15.53327106
4.72530712 9.78754126 15.79271609
1.35322208 15.80553035 6.58393553
7.08925506 6.81928546 3.87004259
7.67266090 10.47444206 15.84158538
7.36271762 15.82583154 1.56804947
15.52845621 16.68645273 8.08727360
13.08331300 4.77884884 1.90216514
15.88499667 15.97208987 16.85180615
13.36164434 2.61418643 12.77416912
0.58595016 6.58705827 4.22428401
15.15712636 9.37090660 4.88587613
11.03638599 13.43433108 10.74270735
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12.83350083 15.21723807 12.29497509
4.36047880 11.93638634 6.78084154
8.24776895 8.19933939 9.04706293
13.27665742 16.94911621 3.09030196
13.74158481 3.77796739 5.16385302
11.43937482 6.79341548 15.30189094
4.67268361 2.62714058 5.40606193
5.78411876 4.26870460 3.44729548
0.38131843 1.70001025 8.03268101
1.84931267 0.53405922 10.01550400
4.82760300 3.01889764 12.32985162
1.56530694 3.15274489 9.96863115
5.00710268 5.60671824 13.27341359
3.03117760 4.81421760 11.53825398
16.33844604 1.40183479 16.32615047
16.81879889 6.24829602 0.11184373
4.35437341 8.27796891 4.90577636
5.66135924 9.69467742 2.98451536
0.99631498 5.36749221 6.78718858
1.93851382 5.69574961 9.31136728
4.73109155 8.25736642 13.66674524
0.14246317 7.36298103 8.20161023
4.22367566 14.62218324 5.65263078
1.64936740 14.72122568 0.96077689
4.08211186 0.14358010 5.64641587
5.61837960 15.97942270 3.89410585
3.00684027 15.87076975 3.39002627
3.01503750 14.07111258 7.99151313
0.23283885 13.44391165 7.69379879
1.06941412 15.18095461 9.48063840
4.49196736 0.35231868 12.81169442
5.91997572 15.75795976 11.38530941
17.01680411 13.12678208 16.36136362
9.66974479 2.88200190 5.51845651
8.39740232 4.28607416 3.35275405
8.64807331 1.34133486 7.50851637
5.94644830 1.23982088 7.41888763
7.23066209 0.33821337 9.63221112
10.20467351 2.90147051 13.23743986
7.22158289 2.92233205 9.16695691
9.19197225 5.42254551 13.42993693
8.77395711 4.10816695 11.04635674
6.27320705 1.76774908 14.20179974
6.88416916 5.67728501 1.35808468
9.86476632 8.66858251 4.65628020
7.04795285 8.42412886 1.18120502
10.92024308 10.22369775 2.58727032
8.31391398 10.10536157 3.09031551
8.68302574 6.96657347 6.56288436
7.90295985 5.44595405 8.75752570
10.15063481 10.02545376 13.83422787
10.84655936 12.60382091 13.68257081
11.30885554 10.91949301 11.63672393
8.78053412 11.80133728 12.24684280
8.87512940 6.92432957 0.10284865
6.87873624 11.20005355 1.09588628
10.33179614 14.57620149 5.53452159
10.18219790 0.20230385 5.57985223
10.68272743 16.02085166 3.17815903
8.31524025 15.86194236 4.37256433
5.85636526 14.05064902 7.87662565
9.80150483 15.08435069 13.81833102
7.77486426 14.92040746 9.64827398
9.39073628 0.55784503 14.16338145
8.41288957 16.39482424 11.86645723
5.82190565 12.64940435 15.60853936
11.62069974 0.20389474 0.77159099
13.20835529 2.30844236 0.53773159
16.59610886 4.08749225 4.91582950
12.61952011 3.02695953 10.04477152
0.25617629 5.12033210 11.34035296
14.53487994 4.71957347 11.31885768
11.19798009 1.86168315 15.73717378
14.30402025 7.43170181 0.91288965
12.43634436 9.18669401 0.44900804
16.45685617 11.63125481 6.04259232
0.45003872 10.49062436 3.71090802
15.60584894 6.15395627 6.26543970
11.24102488 7.80000773 6.64260996
15.29562517 11.86000131 14.42801142
16.26637791 11.62797705 11.98418248
13.63730280 12.01062953 12.15271552
14.13831357 8.32752888 15.49095925
12.28467102 6.73496191 16.46764715
14.61006141 12.85522208 7.68817319
11.83625290 13.28337057 7.44717995
12.96623671 11.93703942 9.55187657
13.54994937 14.54764148 9.43515987
15.86895312 17.05614439 13.97524364
0.51109259 16.24600215 11.96257881
15.15609978 15.95742916 11.42138254
14.21953065 13.48982839 16.13709840
11.58271490 14.16154030 15.66006352
16.92489229 4.80330895 2.19339964
1.68202032 0.94429799 16.02133886
3.95685151 10.74682898 4.48136164
0.40005982 8.08661734 10.15495379
1.82597576 7.63686354 16.97011210
16.15453504 8.77979340 9.24922217
7.10031334 0.72435681 16.38749742
5.96037961 2.83983311 16.51002768
10.71789185 3.39976607 3.35411628
8.11035276 10.16688074 10.50086953
7.03420573 13.36195629 0.42590268
10.80485782 16.86568186 12.26534737
15.36912028 4.12579008 0.50325924
16.13825252 3.78344772 13.07866417
0.59868000 9.47042778 6.00867185
13.34987642 10.67434127 2.27927281
12.19472467 7.66902315 8.46337325
12.59714838 6.35993141 7.31867383
13.11948770 14.20748270 4.13292829
0.54267850 15.51161853 3.09672045
13.80444640 12.08999701 4.93650403
0.93770749 1.03434416 2.45553268
1.89946710 3.63035908 0.49974557
3.29948823 4.97713184 6.03720151
2.81364213 3.00866432 7.28810889
6.07386864 6.12804762 10.75068732
16.21964817 9.75415469 0.92603588
2.46549491 8.15538893 2.60345885
2.28695609 8.31792401 6.66876915
2.89296146 11.34127727 13.72296874
5.79302905 9.53908353 11.77446146
0.68029023 8.18003777 14.53493286
0.78863978 12.54252383 2.30181995
5.68287270 15.05507155 14.47969338
2.72853847 14.41010000 11.84006120
3.04637150 11.80146184 16.31977306
10.79157676 6.07551034 3.70820306
11.33185912 5.48875677 10.75892193
8.42259885 3.90940607 15.07774888
11.43350351 11.83441792 4.68169104
5.91747305 8.40200067 7.50697443
6.89912065 5.69529671 15.47676079
5.96425058 11.66026327 9.61084991
9.39737947 11.92917841 15.60606284
16.80200279 1.10061546 5.24686305
15.18904557 1.45995951 2.71518410
14.57030784 3.35219137 8.07303528
12.35049998 1.68279194 6.59545253
11.97233734 16.66903920 9.29130636
15.97310975 5.83016166 14.48647986
13.38267240 0.95606625 14.60698074
13.69847878 9.14756618 12.88053100
11.64291601 11.31296980 16.37325068
15.11155809 15.12007244 5.89022500
12.18994575 13.82534402 2.02179180
16.74191962 13.55123549 13.18541492
2.39297446 1.02956499 1.50801649
1.12479102 3.63630600 16.04640915
3.53615871 5.63243012 4.43226875
3.94579793 2.62992711 8.56861130
5.26573168 5.02084121 9.65705238
16.55843747 8.49433085 2.07749236
3.30631122 9.21208406 1.49489973
3.25188025 8.16345784 8.12390634
4.09296067 11.85354485 12.53332929
7.16459534 9.30313646 12.80104145
17.05662037 9.59357306 15.33586725
2.45215118 12.23648068 1.93936197
3.98638180 15.40880779 14.66023729
3.60823062 14.91825177 10.42404963
3.71268670 13.20003854 17.08773911
11.47790413 5.49011787 5.20337916
11.81798116 5.76847430 12.42551157
8.89683720 3.13294280 16.62065988
10.91422135 10.77870098 5.95830046
5.33596197 7.00177063 8.33623539
7.34490468 7.30623195 15.06658781
5.95301883 13.05274659 10.67544250
8.27179808 12.71842472 14.56657603
15.10547069 0.65721375 5.35466911
16.29602220 2.77494104 2.42284661
15.11505777 2.45726634 9.46058696
11.66861457 3.08267020 7.35689063
12.09924347 0.45835431 10.77103686
14.39361761 5.95833661 13.75942428
13.20282016 16.49405232 15.33508626
15.22296996 9.04692944 12.02676667
10.77925816 12.28443710 0.46164072
16.43095075 14.51372963 4.87008069
13.62588766 14.66979883 1.57766503
0.24774997 14.70496313 14.29569224
6.50610141 4.19183622 7.20062295
7.39007691 3.23071362 6.02191457
7.50983315 4.99238523 5.98858104
3.61165691 3.30703312 15.00369645
2.49245247 2.15299579 14.22336159
3.54177393 1.62101440 15.56639941
3.45503779 6.96087670 16.39577832
2.58792786 6.26163412 14.98973321
3.76124919 5.28484372 15.92597610
5.18487185 8.90478640 16.25345983
4.93201816 10.65346827 16.42410611
3.63172351 9.61120578 15.77834141
0.36340261 16.21637841 6.37396246
2.04462099 16.63910679 6.75302616
1.67030439 15.26905708 5.67823344
6.22624529 7.41075968 3.54675650
7.06192987 6.73037574 4.95754290
7.98002043 7.40224609 3.60553808
6.98748484 9.67527280 16.11098074
7.79453284 10.50400250 14.75375903
8.65248840 10.18604771 16.25901658
7.20799055 14.76398049 1.22171002
6.63633167 16.45355124 1.02991569
8.38756897 16.12694529 1.32046034
16.11106723 15.86719017 7.67314315
15.65410165 16.63699970 9.17934980
14.46931410 16.49108579 7.85949309
12.25652534 4.44766768 2.54865141
13.65912466 5.55935400 2.41653326
12.64596656 5.20261443 0.98283805
16.94208447 15.68443689 16.82303802
15.26487413 15.07665171 16.87337918
15.68508134 16.48488872 0.70550582
14.28338411 2.04613511 12.58550721
13.46561806 3.11059612 13.75168489
12.50730455 1.92758557 12.83225496
0.97818516 7.53218593 4.62627481
1.40878840 6.06506177 3.71921893
16.92698298 6.82554533 3.51552839
14.58181931 9.85296648 4.07908187
15.31057696 8.31824551 4.61266778
14.53909864 9.38649193 5.79308111
11.34682217 14.33414598 10.21240844
10.38040961 12.87236100 10.05289570
10.41727038 13.72677109 11.59021439
15.65073016 13.83791919 2.27476311
15.98544812 12.22484947 2.94069156
14.52873332 12.48364934 1.96800344
13.38115786 14.36221100 12.71771984
13.00619625 16.07707614 12.96218090
11.77454436 14.98965762 12.31980534
3.42828638 11.62462023 6.28947455
5.20240582 11.59625322 6.16817216
4.41595922 11.42400429 7.75455437
9.29333054 8.03780696 9.35400828
8.18081726 9.19161348 8.57962403
7.64271485 8.21088967 9.96044725
13.40403838 16.33981080 3.99576900
14.23706008 16.95976872 2.56272557
13.01697638 0.86167038 3.39756000
13.68194922 3.95940200 6.24270170
13.65213330 4.75492837 4.66884311
12.88238465 3.16011554 4.85963140
15.81786484 6.70403644 7.05435392
11.01721936 6.35769359 8.16604077
0.72177115 9.27535170 8.84611501
16.08377097 11.95560856 11.08718896
10.11104781 9.14060566 13.43549320
9.20612158 6.42077252 16.43394015
15.04653019 6.88925783 0.58703244
10.70303880 7.60595296 15.39347747
12.03680412 6.96349590 14.39379779
10.90921078 5.83952477 15.17720389
8.05860516 12.53101804 6.69244548
8.94924995 11.95983491 8.06674505
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91067
maximum and minimum number of plane-waves per node : 91067 91067
maximum number of plane-waves: 91067
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 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 655065. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32211. kBytes
fftplans : 56030. kBytes
grid : 138673. kBytes
one-center: 1173. kBytes
wavefun : 396978. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 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 non-local projection operator 1280
Maximum index for augmentation-charges 1293 (set IRDMAX)