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 21:57:13
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 2.00
2 0.263 0.086 0.384- 130 1.66 160 1.68 148 1.69 73 1.93
3 0.986 0.275 0.039- 217 1.49 229 1.62 139 1.65 71 1.88
4 0.312 0.241 0.295- 130 1.68 131 1.68 108 1.84 72 1.87
5 0.099 0.106 0.525- 132 1.65 133 1.65 135 1.67 73 1.93
6 0.279 0.107 0.786- 154 1.64 166 1.64 134 1.65 109 1.85
7 0.097 0.273 0.618- 135 1.65 137 1.66 143 1.66 194 1.68
8 0.271 0.270 0.700- 134 1.65 136 1.66 137 1.70 74 1.90
9 0.019 0.460 0.990- 221 1.48 139 1.76 81 1.91 75 1.91
10 0.255 0.417 0.359- 140 1.69 72 1.90 77 1.93 90 1.95
11 0.069 0.596 0.130- 200 1.69 76 1.93 82 1.94 75 1.95
12 0.247 0.555 0.219- 219 1.48 141 1.64 140 1.68 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 1.87 91 1.97
15 0.293 0.581 0.813- 144 1.73 111 1.91 79 1.94 80 1.96
16 0.080 0.772 0.004- 156 1.73 147 1.77 85 1.93 82 1.94
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 1.97
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 1.65 152 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 2.00
22 0.092 0.945 0.626- 133 1.66 213 1.67 153 1.67 84 1.87
23 0.267 0.927 0.724- 154 1.66 155 1.68 84 1.88 83 1.95
24 0.403 0.119 0.916- 223 1.50 224 1.50 166 1.66 88 1.86
25 0.582 0.093 0.381- 159 1.66 157 1.69 181 1.71 98 1.94
26 0.412 0.305 0.172- 131 1.67 167 1.67 158 1.68 113 1.84
27 0.569 0.236 0.249- 225 1.50 158 1.66 157 1.70 86 1.91
28 0.423 0.086 0.492- 163 1.63 161 1.65 159 1.67 160 1.68
29 0.576 0.121 0.853- 162 1.65 187 1.67 196 1.73 88 1.86
30 0.439 0.254 0.583- 165 1.64 163 1.68 173 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 1.67 167 1.70 91 1.99
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 1.62 141 1.67 169 1.69 171 1.70
35 0.572 0.592 0.223- 171 1.66 168 1.68 170 1.69 89 2.12
36 0.448 0.401 0.460- 172 1.67 173 1.67 126 1.86 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 1.67
39 0.419 0.712 0.968- 227 1.53 189 1.76 114 1.92 179 1.92 94 2.07
40 0.605 0.769 0.378- 180 1.71 209 1.75 92 2.02 89 2.06
41 0.414 0.930 0.195- 149 1.58 183 1.59 115 1.82
42 0.583 0.932 0.273- 181 1.64 180 1.65 182 1.67 183 1.71
43 0.423 0.796 0.512- 186 1.65 184 1.73 93 1.95 92 2.02
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 1.66
46 0.559 0.965 0.760- 228 1.47 185 1.65 187 1.65 188 1.66
47 0.719 0.069 0.975- 196 1.65 190 1.68 191 1.71 101 1.88
48 0.931 0.077 0.439- 132 1.67 116 1.87 97 1.87 95 1.93
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 1.67 97 1.91 99 1.93 98 2.00
52 0.901 0.010 0.909- 138 1.69 212 1.70 118 1.87 101 1.88
53 0.760 0.226 0.666- 193 1.67 195 1.74 119 1.87 87 1.88
54 0.928 0.292 0.713- 230 1.50 195 1.68 194 1.70 100 1.98
55 0.775 0.465 0.983- 198 1.64 207 1.64 197 1.65 206 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 1.67 170 1.68 104 1.91
58 0.979 0.599 0.301- 231 1.49 199 1.66 200 1.66 121 1.86
59 0.894 0.476 0.835- 206 1.68 81 1.91 103 1.91 100 1.96
60 0.719 0.707 0.646- 176 1.66 210 1.68 205 1.68 122 1.89
61 0.871 0.658 0.752- 204 1.67 203 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 1.94
63 0.935 0.761 0.396- 199 1.65 152 1.67 208 1.68 105 1.86
64 0.697 0.948 0.116- 190 1.69 182 1.73 127 1.87 106 1.90
65 0.837 0.780 0.251- 237 1.49 235 1.49 123 1.88 105 1.89
66 0.771 0.771 0.495- 208 1.66 210 1.67 211 1.68 209 1.72
67 0.913 0.774 0.890- 203 1.67 215 1.71 156 1.74 107 1.96
68 0.795 0.919 0.623- 214 1.70 211 1.72 124 1.87 99 1.93
69 0.943 0.931 0.744- 213 1.67 214 1.69 212 1.69 107 1.92
70 0.080 0.033 0.091- 238 1.11 273 1.11 18 1.97 1 2.00
71 0.054 0.199 0.000- 239 1.11 274 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 1.90
73 0.188 0.126 0.459- 241 1.11 276 1.11 5 1.93 2 1.93
74 0.341 0.295 0.618- 242 1.11 277 1.11 8 1.90 30 1.92
75 0.995 0.531 0.072- 243 1.11 278 1.11 9 1.91 11 1.95
76 0.164 0.538 0.145- 244 1.11 279 1.11 12 1.93 11 1.93
77 0.167 0.443 0.424- 245 1.11 280 1.11 13 1.88 10 1.93
78 0.004 0.493 0.535- 222 1.10 373 1.10 220 1.11 145 1.44
79 0.230 0.673 0.793- 246 1.11 281 1.11 15 1.94 21 1.96
80 0.373 0.589 0.732- 282 1.11 247 1.12 37 1.93 15 1.96
81 0.990 0.496 0.889- 283 1.11 248 1.11 9 1.91 59 1.91
82 0.083 0.702 0.092- 249 1.11 284 1.11 16 1.94 11 1.94
83 0.272 0.866 0.820- 250 1.11 285 1.11 23 1.95 21 1.99
84 0.182 0.895 0.663- 251 1.11 286 1.11 22 1.87 23 1.88
85 0.176 0.754 0.949- 252 1.11 287 1.11 16 1.93 21 2.00
86 0.613 0.336 0.275- 288 1.11 253 1.11 27 1.91 33 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 1.11 255 1.11 24 1.86 29 1.86
89 0.615 0.674 0.305- 256 1.11 291 1.11 40 2.06 35 2.12
90 0.341 0.426 0.432- 257 1.11 292 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 1.99
92 0.506 0.754 0.439- 382 1.11 381 1.11 43 2.02 40 2.02
93 0.386 0.723 0.591- 294 1.11 259 1.11 37 1.94 43 1.95
94 0.514 0.752 0.906- 260 1.11 295 1.12 44 1.84 39 2.07
95 0.924 0.084 0.328- 261 1.11 296 1.11 50 1.88 48 1.93
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 1.87 51 1.91
98 0.681 0.115 0.432- 299 1.11 264 1.11 25 1.94 51 2.00
99 0.741 0.007 0.578- 265 1.11 300 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 1.98
101 0.791 0.024 0.906- 267 1.11 302 1.11 47 1.88 52 1.88
102 0.687 0.409 0.448- 233 1.10 234 1.10 372 1.10 202 1.43
103 0.862 0.548 0.756- 268 1.11 303 1.11 61 1.89 59 1.91
104 0.688 0.694 0.010- 304 1.11 269 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- 306 1.11 271 1.11 64 1.90 62 1.94
107 0.957 0.840 0.808- 272 1.11 307 1.11 69 1.92 67 1.96
108 0.398 0.243 0.359- 310 1.09 309 1.10 308 1.10 4 1.84
109 0.202 0.132 0.857- 311 1.10 312 1.10 313 1.10 6 1.85
110 0.205 0.368 0.907- 314 1.10 315 1.10 316 1.10 14 1.87
111 0.274 0.572 0.922- 318 1.09 317 1.10 319 1.11 15 1.91
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- 323 1.09 324 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 1.82
116 0.906 0.975 0.470- 332 1.09 334 1.10 333 1.11 48 1.87
117 0.764 0.279 0.109- 336 1.10 337 1.10 335 1.10 49 1.83
118 0.926 0.933 0.983- 339 1.09 338 1.10 340 1.11 52 1.87
119 0.779 0.153 0.745- 343 1.10 341 1.10 342 1.11 53 1.87
120 0.034 0.385 0.247- 344 1.10 345 1.10 346 1.10 56 1.86
121 0.885 0.548 0.283- 348 1.10 347 1.10 349 1.10 58 1.86
122 0.643 0.785 0.626- 350 1.09 352 1.10 351 1.11 60 1.89
123 0.887 0.757 0.157- 355 1.10 354 1.10 353 1.10 65 1.88
124 0.748 0.889 0.717- 358 1.08 356 1.10 357 1.10 68 1.87
125 0.254 0.698 0.396- 359 1.10 360 1.10 361 1.11 17 1.85
126 0.481 0.479 0.528- 363 1.10 362 1.10 364 1.10 36 1.86
127 0.776 0.991 0.179- 366 1.10 367 1.10 365 1.10 64 1.87
128 0.802 0.221 0.300- 369 1.10 370 1.10 368 1.10 50 1.86
129 0.666 0.397 0.893- 380 1.10 378 1.10 379 1.11 207 1.44
130 0.272 0.154 0.315- 2 1.66 4 1.68
131 0.338 0.249 0.201- 26 1.67 4 1.68
132 0.021 0.099 0.469- 5 1.65 48 1.67
133 0.107 0.031 0.585- 5 1.65 22 1.66
134 0.280 0.176 0.720- 6 1.65 8 1.65
135 0.090 0.184 0.582- 7 1.65 5 1.67
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 1.76
140 0.254 0.484 0.286- 12 1.68 10 1.69
141 0.330 0.567 0.174- 12 1.64 34 1.67
142 0.057 0.314 0.397- 13 1.66 56 1.66
143 0.112 0.333 0.544- 13 1.64 7 1.66
144 0.275 0.483 0.798- 14 1.68 15 1.73
145 0.007 0.430 0.479- 78 1.44 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 1.58 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 1.65 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 1.68
156 0.992 0.767 0.954- 16 1.73 67 1.74
157 0.564 0.168 0.321- 25 1.69 27 1.70
158 0.490 0.251 0.195- 27 1.66 26 1.68
159 0.504 0.078 0.438- 25 1.66 28 1.67
160 0.346 0.072 0.433- 2 1.68 28 1.68
161 0.421 0.020 0.562- 28 1.65 45 1.65
162 0.594 0.170 0.772- 29 1.65 31 1.75
163 0.421 0.171 0.535- 28 1.63 30 1.68
164 0.535 0.317 0.784- 31 1.57
165 0.511 0.240 0.644- 30 1.64 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 1.67 34 1.69
170 0.638 0.598 0.150- 57 1.68 35 1.69
171 0.485 0.591 0.179- 35 1.66 34 1.70
172 0.507 0.407 0.382- 33 1.65 36 1.67
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 1.67
177 0.511 0.690 0.714- 38 1.65 37 1.67
178 0.519 0.405 0.005- 376 0.98 32 1.65
179 0.402 0.655 0.063- 34 1.62 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 1.71
182 0.624 0.936 0.184- 42 1.67 64 1.73
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 1.65 44 1.66
186 0.453 0.872 0.563- 43 1.65 45 1.66
187 0.547 0.033 0.826- 46 1.65 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 1.68 64 1.69
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 1.67 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 1.74
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 1.64 57 1.67
199 0.961 0.680 0.351- 63 1.65 58 1.66
200 0.026 0.613 0.217- 58 1.66 11 1.69
201 0.911 0.360 0.364- 371 0.99 56 1.65
202 0.656 0.456 0.387- 102 1.43 33 1.66
203 0.892 0.693 0.841- 67 1.67 61 1.67
204 0.949 0.680 0.698- 374 0.98 61 1.67
205 0.795 0.702 0.708- 61 1.68 60 1.68
206 0.824 0.487 0.903- 55 1.65 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 1.68
209 0.691 0.776 0.434- 66 1.72 40 1.75
210 0.756 0.698 0.556- 66 1.67 60 1.68
211 0.791 0.850 0.549- 66 1.68 68 1.72
212 0.925 0.997 0.814- 69 1.69 52 1.70
213 0.028 0.950 0.699- 22 1.67 69 1.67
214 0.884 0.933 0.665- 69 1.69 68 1.70
215 0.829 0.788 0.941- 67 1.71 62 1.72
216 0.675 0.828 0.914- 62 1.66 44 1.68
217 0.989 0.281 0.126- 3 1.49
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 1.11
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 1.50
226 0.472 0.594 0.613- 37 1.48
227 0.411 0.781 0.024- 39 1.53
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 1.50
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 1.11
247 0.337 0.558 0.687- 80 1.12
248 0.038 0.478 0.849- 81 1.11
249 0.046 0.733 0.134- 82 1.11
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 1.11
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 1.11
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 1.11
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 1.11
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 1.11
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 1.11
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 1.11
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 1.11
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 1.10
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 1.09
324 0.412 0.393 0.289- 113 1.10
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 1.11
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 1.11
341 0.833 0.120 0.733- 119 1.10
342 0.785 0.182 0.802- 119 1.11
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 1.10
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 1.11
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 0.99
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 0.98
375 0.589 0.534 0.784- 174 0.97
376 0.536 0.375 0.959- 178 0.98
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 1.11
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 simple tetragonal cell.
ALAT = 17.1100000000
C/A-ratio = 1.0050000000
Lattice vectors:
A1 = ( 17.1100000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.1100000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.1955500000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 5034.0334
direct lattice vectors reciprocal lattice vectors
17.110000000 0.000000000 0.000000000 0.058445354 0.000000000 0.000000000
0.000000000 17.110000000 0.000000000 0.000000000 0.058445354 0.000000000
0.000000000 0.000000000 17.195550000 0.000000000 0.000000000 0.058154581
length of vectors
17.110000000 17.110000000 17.195550000 0.058445354 0.058445354 0.058154581
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)
0.058445354 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058445354 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058154581 0.000000000 0.000000000 1.000000000
Length of vectors
0.058445354 0.058445354 0.058154581
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 = 1347 max aug-charges IRDMAX= 4136
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, 8.12 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 16.32, 16.24 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 28.04*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. = 13.18 88.93
Fermi-wavevector in a.u.,A,eV,Ry = 1.016198 1.920336 14.050168 1.032658
Thomas-Fermi vector in A = 2.149528
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 : 5034.03
direct lattice vectors reciprocal lattice vectors
17.110000000 0.000000000 0.000000000 0.058445354 0.000000000 0.000000000
0.000000000 17.110000000 0.000000000 0.000000000 0.058445354 0.000000000
0.000000000 0.000000000 17.195550000 0.000000000 0.000000000 0.058154581
length of vectors
17.110000000 17.110000000 17.195550000 0.058445354 0.058445354 0.058154581
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
0.83650416 0.77997272 0.25065035
0.77051728 0.77123367 0.49451898
0.91344641 0.77443947 0.89035925
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position of ions in cartesian coordinates (Angst):
0.69445366 1.47269312 17.10780799
4.49547096 1.47968101 6.60556444
16.86351950 4.71286309 0.67590875
5.32983549 4.12114591 5.06602655
1.69963212 1.82002167 9.02893742
4.77187702 1.82752543 13.51702825
1.65778790 4.67444601 10.63206273
4.63316814 4.62364728 12.03494706
0.32587466 7.87289052 17.01803157
4.36183587 7.14199358 6.17310753
1.17435221 10.19783855 2.23017548
4.21995548 9.48876884 3.76453991
1.50035965 6.45725429 7.95907536
4.94355842 6.80074900 14.52656248
5.00914071 9.94210291 13.98158632
1.36528441 13.21728012 0.06960277
4.37331155 13.75541049 7.12611776
1.67189510 15.85060562 2.20742543
4.09811397 15.93696133 4.68192388
1.39643624 14.58954968 8.02483630
4.38343828 12.99727016 14.85633547
1.57854020 16.16700151 10.76667758
4.56922721 15.85837937 12.45456697
6.89427209 2.04420887 15.75634076
9.95927297 1.58701803 6.55924375
7.05223879 5.22566930 2.95044600
9.73878786 4.04450800 4.28510080
7.24551643 1.46631075 8.45953344
9.85693292 2.07830037 14.67294785
7.51402846 4.34843139 10.01712957
9.78963296 4.39641844 12.45980009
7.24115783 6.99604784 0.33168479
9.98728939 7.33361702 5.64897994
6.99861520 9.88611386 2.01590001
9.78777225 10.13161515 3.83053402
7.66832267 6.86059345 7.91261453
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10.21105277 11.33062954 12.88350945
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1.37626971 0.57161687 1.55780764
0.93182326 3.40421912 0.00499273
4.04492206 5.43853002 5.40425649
3.21680798 2.15398765 7.88866680
5.83301852 5.05372920 10.63262537
17.02730258 9.08882806 1.24020892
2.80459848 9.19919218 2.48870507
2.84909817 7.58363313 7.29220802
0.06220272 8.43074804 9.20054385
3.93884519 11.52282822 13.63585088
6.37848857 10.07264554 12.58485594
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4.65613934 14.81604639 14.10075234
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3.01200197 12.90876851 16.31291738
10.49668232 5.74116451 4.72314935
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6.53283822 6.74637256 15.68676670
8.66046758 12.90157016 7.55530389
6.61206232 12.37489835 10.16540302
8.78986777 12.87396027 15.57644040
15.81641710 1.44291043 5.63262061
15.26957739 2.55335011 2.75455550
14.64173005 2.32191152 8.46060197
11.65190812 1.97551205 7.42643271
12.68249235 0.11137156 9.93182898
15.40459069 6.31643984 13.66999935
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11.76123383 6.99810429 7.70323394
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11.77473739 11.87293493 0.17351720
15.54587429 14.21293754 5.45452063
12.55601763 14.57425026 1.27436909
16.38107276 14.36570742 13.88670403
6.80768950 4.15821028 6.16788627
3.45220736 2.26416698 14.74380470
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4.68585462 9.78754126 15.85990646
1.33677059 15.80553035 6.61349657
7.07962421 6.81928546 3.87160525
7.63310465 10.47444206 15.90161513
7.35884349 15.82583154 1.55740062
15.50833495 16.68645273 8.08874528
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13.72876098 3.77796739 5.15517877
11.40119135 6.79341548 15.34975490
4.65919758 2.62714058 5.42138601
5.77553662 4.26870460 3.45002092
0.36123898 1.70001025 8.07193680
1.82428531 0.53405922 10.06099800
4.79680835 3.01889764 12.37944890
1.54039499 3.15274489 10.01460406
4.97395023 5.60671824 13.32728361
3.00235073 4.81421760 11.58840184
16.29773252 1.40183479 16.36683317
16.81862440 6.24829602 0.07014615
4.34213610 8.27796891 4.91939563
5.65393328 9.69467742 2.98523243
0.97935313 5.36749221 6.81866390
1.91524737 5.69574961 9.35311206
4.69695405 8.25736642 13.72327787
0.12195991 7.36298103 8.24231186
4.20957039 14.62218324 5.67031739
1.64697575 14.72122568 0.96144275
4.06802124 0.14358010 5.66442705
5.60867939 15.97942270 3.89948457
2.99838395 15.87076975 3.39944296
2.99507744 14.07111258 8.02394557
0.21360569 13.44391165 7.73173110
1.04571906 15.18095461 9.52541422
4.45996600 0.35231868 12.86454723
5.89154926 15.75795976 11.42743344
16.97600680 13.12678208 16.40051822
9.65600899 2.88200190 5.52178807
8.38907287 4.28607416 3.34844027
8.62935595 1.34133486 7.52437770
5.92793813 1.23982088 7.44108813
7.20662660 0.33821337 9.66226552
10.17164348 2.90147051 13.27807080
7.19871049 2.92233205 9.19470493
9.15845464 5.42254551 13.47407600
8.74639588 4.10816695 11.07961320
6.23774154 1.76774908 14.25713641
6.88081696 5.67728501 1.34758705
9.85318720 8.66858251 4.65480546
7.04504387 8.42412886 1.16941037
10.91384312 10.22369775 2.57278564
8.30624011 10.10536157 3.08489766
8.66667269 6.96657347 6.57392376
7.88111529 5.44595405 8.78151203
10.11611246 10.02545376 13.87798227
10.81242051 12.60382091 13.72381746
11.27983423 10.91949301 11.66656697
8.74997170 11.80133728 12.28609271
8.87492774 6.92432957 0.08106464
6.87603950 11.20005355 1.08408967
10.31802432 14.57620149 5.53627016
10.16831182 0.20230385 5.58220361
10.67484875 16.02085166 3.16722927
8.30436074 15.86194236 4.37356244
5.83671017 14.05064902 7.90134405
9.76702004 15.08435069 13.86288303
7.75079202 14.92040746 9.67704149
9.35538629 0.55784503 14.21069295
8.38327583 16.39482424 11.90472654
5.78292044 12.64940435 15.67205247
11.61884339 0.20389474 0.74625661
13.20709351 2.30844236 0.50723743
16.58392294 4.08749225 4.89874154
12.59448690 3.02695953 10.06335173
0.22782684 5.12033210 11.39648231
14.50667346 4.71957347 11.33900395
11.15870689 1.86168315 15.78782340
14.30182741 7.43170181 0.88152076
12.43529956 9.18669401 0.42000939
16.44185245 11.63125481 6.03149513
0.44076421 10.49062436 3.72835514
15.59028278 6.15395627 6.25759632
11.22448851 7.80000773 6.64762148
15.25965051 11.86000131 14.46181161
16.23651893 11.62797705 12.00330914
13.60700605 12.01062953 12.17929149
14.09967430 8.32752888 15.53298862
12.24357842 6.73496191 16.51922340
14.59093217 12.85522208 7.68995434
11.81770881 13.28337057 7.45472386
12.94243791 11.93703942 9.56711807
13.52644601 14.54764148 9.44835047
15.83411397 17.05614439 14.00533664
0.48118915 16.24600215 12.02118271
15.12764088 15.95742916 11.44048125
14.17927652 13.48982839 16.18215846
11.54363689 14.16154030 15.70936045
16.91951454 4.80330895 2.16185636
1.64197723 0.94429799 16.09732009
3.94567277 10.74682898 4.49385494
0.37467478 8.08661734 10.20478719
1.78356163 7.63686354 17.05048146
16.13151281 8.77979340 9.25493785
7.05938872 0.72435681 16.45169819
5.91914154 2.83983311 16.57770598
10.70957350 3.39976607 3.34397906
8.08415111 10.16688074 10.53306245
7.03318493 13.36195629 0.41036131
10.77426179 16.86568186 12.29960377
15.36795818 4.12579008 0.46716354
16.10565652 3.78344772 13.10359203
0.58366197 9.47042778 6.03724876
13.34426164 10.67434127 2.25714172
12.17364232 7.66902315 8.47510384
12.57893031 6.35993141 7.32366264
13.10923731 14.20748270 4.12065597
0.53494004 15.51161853 3.11086002
13.79219134 12.08999701 4.92653367
0.93157448 1.03434416 2.46546976
1.89822960 3.63035908 0.49747500
3.28441575 4.97713184 6.05913543
2.79543933 3.00866432 7.31752589
6.04702972 6.12804762 10.78924760
16.21743444 9.75415469 0.88991975
2.45900163 8.15538893 2.61029790
2.27029835 8.31792401 6.69640887
2.85867190 11.34127727 13.78440117
5.76362892 9.53908353 11.81885265
0.64395692 8.18003777 14.60598959
0.78289012 12.54252383 2.31136204
5.64670876 15.05507155 14.53790449
2.69895518 14.41010000 11.89248038
3.00559085 11.80146184 16.39382038
10.78237364 6.07551034 3.69965336
11.30503247 5.48875677 10.78431265
8.38495688 3.90940607 15.13207042
11.42187067 11.83441792 4.67640204
5.89874248 8.40200067 7.52968872
6.86047163 5.69529671 15.53690766
5.94026058 11.66026327 9.64397926
9.35842281 11.92917841 15.66058012
16.78899056 1.10061546 5.23091503
15.18235250 1.45995951 2.69061436
14.55021619 3.35219137 8.07684303
12.33408844 1.68279194 6.59744040
11.94918376 16.66903920 9.30774057
15.93699315 5.83016166 14.51887057
13.34623836 0.95606625 14.64648322
13.66636287 9.14756618 12.91059691
11.60205540 11.31296980 16.42596677
15.09692689 15.12007244 5.88174510
12.18496743 13.82534402 2.00128603
16.70906051 13.55123549 13.20936048
2.38921935 1.02956499 1.50955366
1.08468178 3.63630600 16.12391593
3.52510007 5.63243012 4.44557328
3.92440093 2.62992711 8.60159430
5.24162181 5.02084121 9.69216807
16.55334720 8.49433085 2.04628954
3.30259461 9.21208406 1.49407646
3.23159068 8.16345784 8.15640650
4.06165273 11.85354485 12.58579103
7.13263732 9.30313646 12.84712590
17.01838707 9.59357306 15.36978789
2.44731807 12.23648068 1.94290989
3.94975590 15.40880779 14.72361471
3.58219289 14.91825177 10.46716962
3.66999029 13.20003854 17.16395696
11.46496734 5.49011787 5.20059033
11.78699105 5.76847430 12.45802431
8.85534090 3.13294280 16.68151414
10.89939372 10.77870098 5.96070724
5.31515460 7.00177063 8.36456224
7.30728388 7.30623195 15.12356120
5.92636726 13.05274659 10.71392971
8.23543311 12.71842472 14.61871739
15.09217835 0.65721375 5.34352335
16.29006690 2.77494104 2.39403205
15.09150062 2.45726634 9.46997250
11.65029516 3.08267020 7.36440371
12.07239133 0.45835431 10.79456016
14.35930880 5.95833661 13.79214364
13.16456472 16.49405232 15.37868573
15.19299800 9.04692944 12.04872809
10.77817142 12.28443710 0.43686877
16.41887817 14.51372963 4.85317866
13.62202863 14.66979883 1.55132801
0.21201206 14.70496313 14.36663802
6.48814040 4.19183622 7.22032461
7.37506822 3.23071362 6.03349428
7.49490854 4.99238523 5.99969299
3.57417001 3.30703312 15.06973483
2.45690942 2.15299579 14.28830541
3.50287983 1.62101440 15.63543042
3.41406969 6.96087670 16.46917936
2.55046947 6.26163412 15.05827382
3.72145751 5.28484372 15.99625582
5.14427036 8.90478640 16.32180215
4.89098846 10.65346827 16.49393803
3.59230011 9.61120578 15.84820747
0.34746988 16.21637841 6.40495926
2.02775110 16.63910679 6.78169656
1.65611916 15.26905708 5.70246361
6.21741726 7.41075968 3.54886902
7.04958007 6.73037574 4.96461855
7.97105640 7.40224609 3.60353849
6.94725081 9.67527280 16.17408068
7.75769693 10.50400250 14.80803661
8.61189469 10.18604771 16.31867428
7.20498130 14.76398049 1.20971606
6.63379835 16.45355124 1.01839785
8.38432022 16.12694529 1.30599704
16.09198494 15.86719017 7.67107775
15.63125097 16.63699970 9.18597303
14.44975568 16.49108579 7.86248554
12.25023027 4.44766768 2.53061596
13.65316866 5.55935400 2.39431234
12.64358849 5.20261443 0.95598523
16.90013250 15.68443689 16.86469163
15.22278582 15.07665171 16.91949883
15.68341559 16.48488872 0.66962876
14.25200942 2.04613511 12.61262658
13.43132280 3.11059612 13.78669712
12.47530189 1.92758557 12.86507204
0.96662551 7.53218593 4.64697753
1.39949910 6.06506177 3.73429878
16.91829990 6.82554533 3.49059881
14.57171268 9.85296648 4.06286585
15.29914091 8.31824551 4.59729202
14.52470672 9.38649193 5.78555319
11.32136191 14.33414598 10.23502556
10.35534209 12.87236100 10.07714239
10.38835977 13.72677109 11.62206471
15.64514104 13.83791919 2.24682851
15.97819626 12.22484947 2.91524980
14.52390409 12.48364934 1.94135215
13.34944700 14.36221100 12.74776795
12.97387189 16.07707614 12.99439496
11.74381825 14.98965762 12.35189802
3.41258402 11.62462023 6.31234781
5.18701781 11.59625322 6.18598064
4.39660031 11.42400429 7.78228068
9.27000346 8.03780696 9.37748744
8.15941920 9.19161348 8.60202161
7.61786135 8.21088967 9.99110961
13.39413267 16.33981080 3.98209509
14.23074220 16.95976872 2.53978445
13.00856378 0.86167038 3.38186378
13.66642788 3.95940200 6.23957830
13.64054644 4.75492837 4.65791545
12.87031601 3.16011554 4.85159289
15.80032771 6.70403644 7.04992737
10.99687298 6.35769359 8.17924133
0.69966024 9.27535170 8.88858769
16.05615335 11.95560856 11.10228382
10.07752206 9.14060566 13.47735089
9.16509401 6.42077252 16.49308255
15.04515665 6.88925783 0.55216665
10.66462176 7.60595296 15.44365000
12.00089463 6.96349590 14.43561453
10.87133572 5.83952477 15.22577567
8.04192431 12.53101804 6.70570238
8.92913889 11.95983491 8.08464431
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91513
maximum and minimum number of plane-waves per node : 91513 91513
maximum number of plane-waves: 91513
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 28
IXMIN= -27 IYMIN= -27 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 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 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 656803. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32054. kBytes
fftplans : 56030. kBytes
grid : 138673. kBytes
one-center: 1173. kBytes
wavefun : 398873. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 57
(NGX =168 NGY =168 NGZ =168)
gives a total of 172425 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 1274
Maximum index for augmentation-charges 1285 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.103
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------