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 21:57:18
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 1.67 148 1.68 73 1.93
3 0.986 0.275 0.039- 217 1.48 229 1.62 139 1.65 71 1.89
4 0.312 0.241 0.295- 130 1.67 131 1.67 108 1.84 72 1.88
5 0.099 0.106 0.525- 132 1.65 133 1.65 135 1.66 73 1.92
6 0.279 0.107 0.786- 154 1.64 166 1.64 134 1.64 109 1.85
7 0.097 0.273 0.618- 135 1.64 143 1.65 137 1.65 194 1.68
8 0.271 0.270 0.700- 134 1.65 136 1.65 137 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 1.94
11 0.069 0.596 0.130- 200 1.69 76 1.93 82 1.94 75 1.94
12 0.247 0.555 0.219- 219 1.48 141 1.64 140 1.67 76 1.92
13 0.088 0.377 0.463- 143 1.64 142 1.66 145 1.68 77 1.87
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 1.93 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 1.97
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 1.64 152 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 2.00
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- 223 1.50 224 1.50 166 1.65 88 1.85
25 0.582 0.093 0.381- 159 1.66 157 1.68 181 1.71 98 1.94
26 0.412 0.305 0.172- 167 1.67 131 1.67 158 1.69 113 1.84
27 0.569 0.236 0.249- 225 1.50 158 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 1.66 196 1.72 88 1.86
30 0.439 0.254 0.583- 165 1.64 163 1.67 173 1.69 74 1.93
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 1.98
33 0.584 0.429 0.329- 172 1.65 202 1.65 168 1.67 86 1.91
34 0.409 0.578 0.117- 179 1.61 141 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 2.11
36 0.448 0.401 0.460- 172 1.67 173 1.67 126 1.85 90 1.94
37 0.436 0.653 0.665- 226 1.48 177 1.66 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 1.52 189 1.76 179 1.92 114 1.92 94 2.06
40 0.605 0.769 0.378- 180 1.71 209 1.75 92 2.01 89 2.06
41 0.414 0.930 0.195- 149 1.58 183 1.59 115 1.81
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 1.94 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 1.64 161 1.65 186 1.65
46 0.559 0.965 0.760- 228 1.47 185 1.64 187 1.64 188 1.65
47 0.719 0.069 0.975- 196 1.65 190 1.67 191 1.71 101 1.88
48 0.931 0.077 0.439- 132 1.67 116 1.86 97 1.87 95 1.92
49 0.821 0.191 0.087- 191 1.62 117 1.84 96 1.89
50 0.897 0.175 0.272- 192 1.65 128 1.87 95 1.88 96 1.97
51 0.753 0.104 0.523- 193 1.66 97 1.91 99 1.93 98 1.99
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 1.98
55 0.775 0.465 0.983- 207 1.64 198 1.64 206 1.65 197 1.65
56 0.992 0.323 0.326- 192 1.64 201 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 1.66 199 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 1.67 205 1.68 122 1.90
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 1.65 152 1.67 208 1.67 105 1.85
64 0.697 0.948 0.116- 190 1.68 182 1.72 127 1.86 106 1.91
65 0.837 0.780 0.251- 237 1.49 235 1.50 123 1.87 105 1.89
66 0.771 0.771 0.495- 208 1.66 210 1.66 211 1.68 209 1.72
67 0.913 0.774 0.890- 203 1.67 215 1.71 156 1.73 107 1.95
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 1.68 212 1.69 107 1.92
70 0.080 0.033 0.091- 238 1.11 273 1.11 18 1.97 1 1.99
71 0.054 0.199 0.000- 239 1.11 274 1.11 3 1.89 1 1.95
72 0.236 0.318 0.314- 240 1.10 275 1.10 4 1.88 10 1.89
73 0.188 0.126 0.459- 276 1.11 241 1.11 5 1.92 2 1.93
74 0.341 0.295 0.618- 242 1.11 277 1.11 8 1.89 30 1.93
75 0.995 0.531 0.072- 278 1.10 243 1.11 9 1.91 11 1.94
76 0.164 0.538 0.145- 244 1.10 279 1.11 12 1.92 11 1.93
77 0.167 0.443 0.424- 280 1.10 245 1.11 13 1.87 10 1.93
78 0.004 0.493 0.535- 373 1.10 222 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 1.11 37 1.93 15 1.95
81 0.990 0.496 0.889- 283 1.11 248 1.11 9 1.90 59 1.91
82 0.083 0.702 0.092- 249 1.11 284 1.11 16 1.93 11 1.94
83 0.272 0.866 0.820- 250 1.11 285 1.11 23 1.94 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 1.10 254 1.11 53 1.88 31 1.95
88 0.498 0.171 0.910- 290 1.10 255 1.11 24 1.85 29 1.86
89 0.615 0.674 0.305- 256 1.11 291 1.11 40 2.06 35 2.11
90 0.341 0.426 0.432- 292 1.11 257 1.11 36 1.94 10 1.94
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- 381 1.11 382 1.11 40 2.01 43 2.01
93 0.386 0.723 0.591- 259 1.11 294 1.11 37 1.94 43 1.94
94 0.514 0.752 0.906- 260 1.11 295 1.11 44 1.84 39 2.06
95 0.924 0.084 0.328- 296 1.10 261 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 1.87 51 1.91
98 0.681 0.115 0.432- 299 1.11 264 1.11 25 1.94 51 1.99
99 0.741 0.007 0.578- 265 1.11 300 1.11 51 1.93 68 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 1.10 302 1.11 47 1.88 52 1.88
102 0.687 0.409 0.448- 233 1.10 372 1.10 234 1.11 202 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- 269 1.11 304 1.11 57 1.91 62 1.92
105 0.909 0.831 0.317- 305 1.10 270 1.10 63 1.85 65 1.89
106 0.734 0.852 0.074- 271 1.10 306 1.10 64 1.91 62 1.93
107 0.957 0.840 0.808- 307 1.11 272 1.11 69 1.92 67 1.95
108 0.398 0.243 0.359- 310 1.09 308 1.10 309 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 1.10 315 1.10 316 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- 321 1.09 320 1.09 322 1.10 20 1.86
113 0.414 0.399 0.225- 324 1.09 325 1.10 323 1.10 26 1.84
114 0.446 0.612 0.925- 326 1.08 327 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 1.09 334 1.10 333 1.10 48 1.86
117 0.764 0.279 0.109- 336 1.09 335 1.10 337 1.10 49 1.84
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 1.10 342 1.10 341 1.10 53 1.87
120 0.034 0.385 0.247- 344 1.10 346 1.10 345 1.10 56 1.86
121 0.885 0.548 0.283- 348 1.10 349 1.10 347 1.10 58 1.86
122 0.643 0.785 0.626- 350 1.09 352 1.09 351 1.10 60 1.90
123 0.887 0.757 0.157- 355 1.09 353 1.10 354 1.10 65 1.87
124 0.748 0.889 0.717- 358 1.08 357 1.10 356 1.10 68 1.87
125 0.254 0.698 0.396- 359 1.10 360 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 1.86
128 0.802 0.221 0.300- 368 1.10 370 1.10 369 1.10 50 1.87
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 1.67
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 1.64 5 1.66
136 0.291 0.328 0.775- 8 1.65 14 1.69
137 0.175 0.281 0.674- 7 1.65 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 1.67
142 0.057 0.314 0.397- 13 1.66 56 1.66
143 0.112 0.333 0.544- 13 1.64 7 1.65
144 0.275 0.483 0.798- 14 1.68 15 1.73
145 0.007 0.430 0.479- 78 1.43 13 1.68
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 1.68
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 1.64 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 1.73
157 0.564 0.168 0.321- 25 1.68 27 1.69
158 0.490 0.251 0.195- 27 1.66 26 1.69
159 0.504 0.078 0.438- 25 1.66 28 1.67
160 0.346 0.072 0.433- 2 1.67 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 1.64 31 1.75
166 0.365 0.103 0.829- 6 1.64 24 1.65
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 1.66
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 1.71
182 0.624 0.936 0.184- 42 1.67 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- 43 1.65 45 1.65
187 0.547 0.033 0.826- 46 1.64 29 1.66
188 0.490 0.958 0.692- 45 1.64 46 1.65
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 1.64 50 1.65
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 1.72
197 0.836 0.434 0.051- 377 0.98 55 1.65
198 0.727 0.537 0.024- 55 1.64 57 1.66
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 0.98 56 1.65
202 0.656 0.456 0.387- 102 1.43 33 1.65
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- 60 1.68 61 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 1.67
209 0.691 0.776 0.434- 66 1.72 40 1.75
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 1.70
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 1.48
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 1.50
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 1.11
235 0.766 0.830 0.240- 65 1.50
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 1.10
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 1.11
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 1.10
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 1.10
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 1.10
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 1.11
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 1.10
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 1.11
296 0.882 0.038 0.311- 95 1.10
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 1.10
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 1.09
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 1.08
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 1.09
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 1.10
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 1.09
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, -0.0427750000, 0.0000000000)
A2 = ( -0.0427750000, 17.1100000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.1100000000)
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 -0.042775000 0.000000000 0.058445719 0.000146114 0.000000000
-0.042775000 17.110000000 0.000000000 0.000146114 0.058445719 0.000000000
0.000000000 0.000000000 17.110000000 0.000000000 0.000000000 0.058445354
length of vectors
17.110053469 17.110053469 17.110000000 0.058445902 0.058445902 0.058445354
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 0.000146114 0.000000000 1.000000000 0.000000000 0.000000000
0.000146114 0.058445719 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058445354 0.000000000 0.000000000 1.000000000
Length of vectors
0.058445902 0.058445902 0.058445354
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 -0.042775000 0.000000000 0.058445719 0.000146114 0.000000000
-0.042775000 17.110000000 0.000000000 0.000146114 0.058445719 0.000000000
0.000000000 0.000000000 17.110000000 0.000000000 0.000000000 0.058445354
length of vectors
17.110053469 17.110053469 17.110000000 0.058445902 0.058445902 0.058445354
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):
0.69077193 1.47095698 17.02269451
4.49177176 1.46844234 6.57270093
16.85173734 4.67070430 0.67254602
5.31953263 4.10782132 5.04082244
1.69508206 1.81577259 8.98401734
4.76730821 1.81559574 13.44977935
1.64610178 4.67030154 10.57916690
4.62160902 4.61206436 11.97507170
0.30619244 7.87207583 16.93336474
4.34398089 7.13108899 6.14239555
1.14885761 10.19490267 2.21908008
4.19623355 9.47821895 3.74581086
1.48421651 6.45350339 7.91947797
4.92655655 6.78839010 14.45429103
4.98428545 9.92958006 13.91202619
1.33224121 13.21386691 0.06925649
4.33892303 13.74447721 7.09066443
1.63226858 15.84642588 2.19644321
4.05827157 15.92671604 4.65863073
1.35996237 14.58605859 7.98491174
4.35094510 12.98631156 14.78242336
1.53812269 16.16305516 10.71311202
4.52958126 15.84695631 12.39260395
6.88916157 2.02697319 15.67795100
9.95530542 1.56211985 6.52661070
7.03917462 5.20803870 2.93576716
9.72867659 4.02016103 4.26378189
7.24185066 1.44819695 8.41744621
9.85173717 2.05365804 14.59994811
7.50315738 4.32964632 9.96729311
9.77864192 4.37194435 12.39781104
7.22366771 6.97794495 0.33003462
9.96895535 7.30864880 5.62087557
6.97389991 9.86861732 2.00587066
9.76244321 10.10714572 3.81147664
7.65117119 6.84142264 7.87324829
7.43835602 11.15760046 11.37058533
10.18272620 11.30510191 12.81941239
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10.32304887 13.13087100 6.46193592
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12.30555225 1.15644061 16.68335360
15.92363357 1.27426903 7.51540769
14.04436223 3.23851381 1.49389891
15.34489633 2.95982485 4.65333142
12.87836100 1.75371951 8.94337767
15.40727313 0.12459984 15.55394559
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13.15056114 13.16284922 8.46121975
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1.37484067 0.56817619 1.55005735
0.92331271 3.40188956 0.00496789
4.03132573 5.42841771 5.37736964
3.21142301 2.14594563 7.84941970
5.82038420 5.03914665 10.57972674
17.00458051 9.04625981 1.23403873
2.78160050 9.19218069 2.47632346
2.83013909 7.57651039 7.25592838
0.04112585 8.43059253 9.15477000
3.91003812 11.51298111 13.56801082
6.35330696 10.05669931 12.52224471
16.91438060 8.45020998 15.20873406
1.39212860 12.00466353 1.57412222
4.61909922 14.80440604 14.03059935
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2.97973005 12.90123850 16.23175859
10.48232941 5.71492281 4.69965109
11.49797080 4.94099974 11.68479268
8.51335072 2.91140020 15.56679520
10.48624133 11.50604241 5.21281969
5.82366121 7.28192908 7.39079608
6.51597229 6.73004047 15.60872309
8.62821365 12.87991899 7.51771532
6.58112507 12.35836820 10.11482887
8.75768287 12.85198560 15.49894567
15.81280982 1.40336938 5.60459763
15.26319402 2.51517617 2.74085124
14.63592527 2.28530720 8.41850942
11.64696934 1.94638227 7.38948528
12.68221392 0.07966533 9.88241690
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14.72043590 9.34700991 12.94099879
11.74505505 11.84349808 0.17265393
15.51034195 14.17407285 5.42738371
12.51958200 14.54286022 1.26802894
16.34515850 14.32475474 13.81761595
6.79729397 4.14119105 6.13720027
3.44654695 2.25553647 14.67045244
3.49140657 6.28277576 15.52450322
4.66138576 9.77582663 15.78100145
1.29725677 15.80218842 6.58059360
7.06257599 6.80158640 3.85234353
7.60691854 10.45535930 15.82250261
7.31927891 15.80743443 1.54965236
15.46661882 16.64768189 8.04850276
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4.31371287 11.92552745 6.76998265
8.20470435 8.17877639 9.02649993
13.22664181 16.91594367 3.05712942
13.71931606 3.74364549 5.12953112
11.38420781 6.76491250 15.27338796
4.65262973 2.61549258 5.39441394
5.76486486 4.25426576 3.43285664
0.35698896 1.69910715 8.03177791
1.82295016 0.52949851 10.01094328
4.78926110 3.00690562 12.31785960
1.53251313 3.14889390 9.96478016
4.95993344 5.59428336 13.26097871
2.99031519 4.80671172 11.53074810
16.29422793 1.36109046 16.28540614
16.80300366 6.20624945 0.06979717
4.32144118 8.26711357 4.89492102
5.62969659 9.68054259 2.97038052
0.96593440 5.36504382 6.78474020
1.90100800 5.69096149 9.30657916
4.67631063 8.24562403 13.65500285
0.10355246 7.36267613 8.20130533
4.17301493 14.61165932 5.64210685
1.61017268 14.71710824 0.95665945
4.06766229 0.13341005 5.63624582
5.56873083 15.96540100 3.88008415
2.95870702 15.86327379 3.38253031
2.95989966 14.06362488 7.98402544
0.17999591 13.44337763 7.69326477
1.00776667 15.17834031 9.47802410
4.45908521 0.34116877 12.80054451
5.85215437 15.74323089 11.37058054
16.94318984 13.08434206 16.31892360
9.64880399 2.85786188 5.49431649
8.37835768 4.26510148 3.33178137
8.62600262 1.31976147 7.48694298
5.92483858 1.22500104 7.40406779
7.20578107 0.32019680 9.61419455
10.16438981 2.87604140 13.21201075
7.19140466 2.90433527 9.14896013
9.14489828 5.39964938 13.40704080
8.73612546 4.08630096 11.02449075
6.23332217 1.75215473 14.18620539
6.86662374 5.66008297 1.34088264
9.83151574 8.64394954 4.63164723
7.02398355 8.40651625 1.16359241
10.88828387 10.19641314 2.55998571
8.28097670 10.08459597 3.06954991
8.64925626 6.94490679 6.54121768
7.86750041 5.42625126 8.73782292
10.09104883 10.00016348 13.80893759
10.78091096 12.57678986 13.65553976
11.25253550 10.89129342 11.60852434
8.72046836 11.77946235 12.22496787
8.85761692 6.90214225 0.08066133
6.84803937 11.18286345 1.07869619
10.28158382 14.55040643 5.50872653
10.16780606 0.17688307 5.55443145
10.63479662 15.99416454 3.15147191
8.26470589 15.84118146 4.35180343
5.80158355 14.03605724 7.86203388
9.72930917 15.05993314 13.79391347
7.71349100 14.90103048 9.62889700
9.35399168 0.53445656 14.13999299
8.34228877 16.37386605 11.84549904
5.75129693 12.63494705 15.59408206
11.61833365 0.17484763 0.74254389
13.20132240 2.27542463 0.50471386
16.57370421 4.04603244 4.87436969
12.58691950 2.99547331 10.01328530
0.21502601 5.11976253 11.33978339
14.49487453 4.68330678 11.28259099
11.15405268 1.83378638 15.70927702
14.28324816 7.39594724 0.87713508
12.41233283 9.15560576 0.41791979
16.41277431 11.59015018 6.00148769
0.41453765 10.48952245 3.70980611
15.57489789 6.11498056 6.22646400
11.20498849 7.77194651 6.61454874
15.23000051 11.82185218 14.38986229
16.20744899 11.58738575 11.94359119
13.57697948 11.97661202 12.11869800
14.07885548 8.29227969 15.45571007
12.22674101 6.70435296 16.43703821
14.55879412 12.81874475 7.65169586
11.78450038 13.25382630 7.41763568
12.91259531 11.90468333 9.51952047
13.49007691 14.51382536 9.40134375
15.79147361 17.01655911 13.93565835
0.44057414 16.24479917 11.96137583
15.08774730 15.91961006 11.38356343
14.14555195 13.45438020 16.10165021
11.50823304 14.13268120 15.63120443
16.90750627 4.76101016 2.15110085
1.63961649 0.94019305 16.01723392
3.91880569 10.73696480 4.47149746
0.35445824 8.08568066 10.15401710
1.76446947 7.63240464 16.96565320
16.10956332 8.73946462 9.20889338
7.05757783 0.70670834 16.36984895
5.91204195 2.82503525 16.49522983
10.70107408 3.37299213 3.32734235
8.05873391 10.14667037 10.48065915
6.99978004 13.34437333 0.40831971
10.73209758 16.83874621 12.23841171
15.35764371 4.08737018 0.46483935
16.09619790 3.74318358 13.03840003
0.55998590 9.46896862 6.00721269
13.31757579 10.64098062 2.24591215
12.15446976 7.63858905 8.43293914
12.56303048 6.32848408 7.28722651
13.07371860 14.17470961 4.10015519
0.49616100 15.51028118 3.09538310
13.76196635 12.05551653 4.90202356
0.92898862 1.03201522 2.45320374
1.88915370 3.62561350 0.49500000
3.27197292 4.96892080 6.02899047
2.78791767 3.00167572 7.28112029
6.03170960 6.11293005 10.73556975
16.19304905 9.71361111 0.88549229
2.43861316 8.14924143 2.59731135
2.24950354 8.31224827 6.66309340
2.83031871 11.33413059 13.71582206
5.73978121 9.52467446 11.76005239
0.62350683 8.17842788 14.53332297
0.75153381 12.54056660 2.29986272
5.60907108 15.04095478 14.46557661
2.66292993 14.40335261 11.83331381
2.97608720 11.79394786 16.31225908
10.76718486 6.04855440 3.68124713
11.29131058 5.46049419 10.73065935
8.37518337 3.88844368 15.05678648
11.39228462 11.80586324 4.65313636
5.87773748 8.38725381 7.49222758
6.84623338 5.67814553 15.45960961
5.91110992 11.64541262 9.59599926
9.32859986 11.90578235 15.58266678
16.78623903 1.05864299 5.20489057
15.17870260 1.42200363 2.67722822
14.54183571 3.31581583 8.03665974
12.32988146 1.65195672 6.56461731
11.90751116 16.63916624 9.26143340
15.92241775 5.79031918 14.44663738
13.34384819 0.92270065 14.57361514
13.64349395 9.11340027 12.84636509
11.57377297 11.28396466 16.34424554
15.05912670 15.08233012 5.85248269
12.15040407 13.79488160 1.99132938
16.67518243 13.50946284 13.14364227
2.38664544 1.02359194 1.50204344
1.07559101 3.63359430 16.04369744
3.51101899 5.62361737 4.42345600
3.91782611 2.62011611 8.55880030
5.22906971 5.00773716 9.64394833
16.53211137 8.45294748 2.03610899
3.27956440 9.20382757 1.48664324
3.21118204 8.15537886 8.11582736
4.03201887 11.84339072 12.52317515
7.10937947 9.28530487 12.78320985
16.99440314 9.55102710 15.29332128
2.41672687 12.23036238 1.93324367
3.91123388 15.39893340 14.65036290
3.54489726 14.90929629 10.41509414
3.63699019 13.19086357 17.07856414
11.45124204 5.46145545 5.17471675
11.77256987 5.73900682 12.39604409
8.84750854 3.11080445 16.59852153
10.87244697 10.75145249 5.93105198
5.29765017 6.98848274 8.32294751
7.28901830 7.28796374 15.04831960
5.89373539 13.03793067 10.66062658
8.20363705 12.69783614 14.54598745
15.09053531 0.61948330 5.31693866
16.28312955 2.73421587 2.38212144
15.08535745 2.41953759 9.42285821
11.64258848 3.05354446 7.32776489
12.07124544 0.42817334 10.74085588
14.34441296 5.92243834 13.72352601
13.12332959 16.46114091 15.30217485
15.17038067 9.00894694 11.98878417
10.74746033 12.25749167 0.43469529
16.38259384 14.47268243 4.82903349
13.58535413 14.63574376 1.54360996
0.17524966 14.70443310 14.29516221
6.47766081 4.17561587 7.18440259
7.36699144 3.21227595 6.00347690
7.48242758 4.97364796 5.96984377
3.56590243 3.29809769 14.99476102
2.45152693 2.14685351 14.21721932
3.49882729 1.61225720 15.55764221
3.39666749 6.95234152 16.38724314
2.53481538 6.25525794 14.98335704
3.70824540 5.27554008 15.91667246
5.12200839 8.89192573 16.24059915
4.86435479 10.64124080 16.41187864
3.56827209 9.60222502 15.76936066
0.30692893 16.21550973 6.37309379
1.98615333 16.63403742 6.74795678
1.61794652 15.26491678 5.67409314
6.19889036 7.39521614 3.53121296
7.03275413 6.71275179 4.93991895
7.95255079 7.38231845 3.58561044
6.92306263 9.65790467 16.09361262
7.73143692 10.48460825 14.73436479
8.58642957 10.16451797 16.23748684
7.16807135 14.74596803 1.20369757
6.59266447 16.43696674 1.01333119
8.34400286 16.10598449 1.29949954
16.05231697 15.82696021 7.63291318
15.58965847 16.59792157 9.14027168
14.40852796 16.45496140 7.82336870
12.23911111 4.41704210 2.51802583
13.63927027 5.52522107 2.38240034
12.63058195 5.17100546 0.95122908
16.86092141 15.64218656 16.78078769
15.18509419 15.03859474 16.83532222
15.64220337 16.44568018 0.66629728
14.24689408 2.01050509 12.54987719
13.42354630 3.07701781 13.71810658
12.47048292 1.89639731 12.80106671
0.94779505 7.52976937 4.62385824
1.38433645 6.06156303 3.71572018
16.90123604 6.78324958 3.47323264
14.54708026 9.81653720 4.04265259
15.27834529 8.27999766 4.57441992
14.50124049 9.35018017 5.75676935
11.28552655 14.30584257 10.18410504
10.32316119 12.84647264 10.02700735
10.35404284 13.70080019 11.56424349
15.61054624 13.79880634 2.23565026
15.94763413 12.18490398 2.90074607
14.49269496 12.44733958 1.93169368
13.31354147 14.32883738 12.68434622
12.93367920 16.04464146 12.92974622
11.70634410 14.96029808 12.29044579
3.38352247 11.61608877 6.28094309
5.15802718 11.58328568 6.15520461
4.36804030 11.41301279 7.74356287
9.24990894 8.01463195 9.33083327
8.13644016 9.17121493 8.55922549
7.59733412 8.19184502 9.94140260
13.35328314 16.30632547 3.96228367
14.18834278 16.92419187 2.52714871
13.00640961 0.82914897 3.36503859
13.65652938 3.92523593 6.20853563
13.62865912 4.72082701 4.63474174
12.86241572 3.12793975 4.82745561
15.78356762 6.66453562 7.01485310
10.98097875 6.33020141 8.13854859
0.67647186 9.27360255 8.84436586
16.02626433 11.91546818 11.04704857
10.05467054 9.11541186 13.41029940
9.14904208 6.39785978 16.41102741
15.02793350 6.85164494 0.54941955
10.64560688 7.57929140 15.36681592
11.98348589 6.93349366 14.36379555
10.85673690 5.81234643 15.15002555
8.01059677 12.51091323 6.67234067
8.89923931 11.93751206 8.04442220
--------------------------------------------------------------------------------------------------------
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 655090. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32236. 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 1283
Maximum index for augmentation-charges 1296 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------