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 2023.06.22 06:36:13
running on 15 total cores
distrk: each k-point on 15 cores, 1 groups
distr: one band on NCORE= 1 cores, 15 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MD VASP nPT 20000fs, 2fs, 298C MLFF
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 10000
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
POTIM = 2
NBLOCK = 1
TEBEG = 298.0
NWRITE = -1
MDALGO = 3
LANGEVIN_GAMMA = 50.0 50.0 50.0 50.0
LANGEVIN_GAMMA_L = 10.0
ML_LMLFF = .TRUE.
ML_ISTART = 0
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.32
NPAR = 15
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 = 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 = 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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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: MD VASP nPT 20000fs, 2fs, 298C MLFF
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 0.087 0.028 0.207- 179 1.36 187 1.36 70 2.07
2 0.214 0.223 0.631- 53 1.47 4 1.54
3 0.695 0.241 0.668- 11 1.20 96 1.47
4 0.300 0.262 0.655- 114 1.50 125 1.50 2 1.54 80 1.88
5 0.734 0.407 0.533- 101 1.47
6 0.225 0.385 0.947- 64 1.47 76 1.88
7 0.065 0.630 0.883- 19 1.54 65 1.71
8 0.200 0.037 0.456- 124 1.17
9 0.654 0.932 0.388- 92 1.72 55 1.72
10 0.189 0.717 0.078- 167 1.36 60 1.71
11 0.669 0.239 0.585- 3 1.20 93 1.88
12 0.598 0.618 0.132- 78 1.46 82 1.88
13 0.613 0.368 0.128- 160 1.17
14 0.457 0.436 0.873- 24 1.54 23 1.54
15 0.332 0.890 0.181- 16 1.20 84 1.47
16 0.321 0.901 0.095- 15 1.20 88 1.47
17 0.740 0.348 0.695- 103 1.47 96 1.97 101 2.08
18 0.800 0.171 0.396- 183 1.17
19 0.079 0.712 0.827- 219 1.09 217 1.09 218 1.09 7 1.54
20 0.592 0.861 0.929- 221 1.09 222 1.09 220 1.09 205 1.50
21 0.581 0.021 0.782- 223 1.09 225 1.09 224 1.09 91 1.89
22 0.353 0.666 0.420- 228 1.09 226 1.09 227 1.09 83 1.88
23 0.413 0.350 0.866- 230 1.09 231 1.09 229 1.09 14 1.54
24 0.507 0.440 0.969- 233 1.09 234 1.09 232 1.09 14 1.54
25 0.714 0.687 0.614- 236 1.09 235 1.09 237 1.09 79 1.88
26 0.815 0.014 0.898- 238 1.09 239 1.09 240 1.09 90 1.88
27 0.069 0.011 0.992- 241 1.09 243 1.09 242 1.09 175 1.50
28 0.297 0.796 0.714- 245 1.09 244 1.09 246 1.09 74 1.86
29 0.605 0.411 0.305- 248 1.09 247 1.09 249 1.09 99 1.88
30 0.226 0.187 0.379- 250 1.09 252 1.09 251 1.09 113 1.50
31 0.702 0.742 0.075- 254 1.09 253 1.09 255 1.09 107 1.88
32 0.281 0.555 0.033- 257 1.09 258 1.09 256 1.09 118 1.50
33 0.887 0.957 0.111- 260 1.09 261 1.09 259 1.09 54 1.88
34 0.352 0.111 0.102- 264 1.09 263 1.09 262 1.09 71 1.88
35 0.979 0.261 0.427- 267 1.09 265 1.09 266 1.09 61 1.88
36 0.936 0.198 0.206- 268 1.09 269 1.09 270 1.09 141 1.50
37 0.088 0.361 0.674- 272 1.09 271 1.09 273 1.09 128 1.50
38 0.263 0.443 0.601- 278 1.08 277 1.09 279 1.09 85 1.86
39 0.142 0.513 0.780- 280 1.09 282 1.09 281 1.09 64 1.88
40 0.269 0.045 0.683- 284 1.09 285 1.09 283 1.09 75 1.88
41 0.228 0.075 0.226- 286 1.09 287 1.09 288 1.09 70 1.88
42 0.885 0.106 0.590- 290 1.09 289 1.09 291 1.09 56 1.89
43 0.155 0.196 0.897- 292 1.09 293 1.09 294 1.09 58 1.88
44 0.715 0.543 0.452- 297 1.09 295 1.09 296 1.09 189 1.50
45 0.937 0.847 0.639- 299 1.09 298 1.09 300 1.09 108 1.88
46 0.009 0.865 0.923- 302 1.09 301 1.09 303 1.09 106 1.88
47 0.807 0.753 0.829- 304 1.09 305 1.09 306 1.09 95 1.88
48 0.433 0.684 0.832- 308 1.09 309 1.09 307 1.09 86 1.88
49 0.417 0.816 0.041- 312 1.09 310 1.09 311 1.09 176 1.50
50 0.037 0.999 0.518- 313 1.08 314 1.09 315 1.10 138 1.61 57 1.66
51 0.424 0.072 0.877- 318 1.08 316 1.09 317 1.09 115 1.50 71 2.24
52 0.407 0.458 0.337- 321 1.08 320 1.09 319 1.09 137 1.46
53 0.132 0.187 0.608- 2 1.47 210 1.85 128 2.04
54 0.954 0.950 0.223- 33 1.88 134 2.00
55 0.634 0.918 0.511- 199 1.67 9 1.72 153 1.85
56 0.961 0.144 0.686- 186 1.68 210 1.84 42 1.89
57 0.096 0.937 0.587- 315 1.62 50 1.66 314 1.66 138 1.68 136 1.81
58 0.055 0.255 0.918- 109 1.67 111 1.84 43 1.88
59 0.966 0.322 0.094- 194 1.67 111 1.84 202 1.84 191 1.85
60 0.137 0.637 0.134- 119 1.67 10 1.71 110 1.84
61 0.961 0.330 0.316- 112 1.84 191 1.85 35 1.88 201 2.06 141 2.18
62 0.278 0.504 0.258- 321 1.61 123 1.68 156 1.84 127 1.86
63 0.925 0.375 0.512- 195 1.67 201 2.02 101 2.54
64 0.188 0.441 0.874- 6 1.47 39 1.88 130 2.06
65 0.972 0.611 0.942- 7 1.71 193 1.84 206 1.84
66 0.072 0.781 0.344- 133 1.84 213 1.96
67 0.999 0.613 0.295- 120 1.67 133 1.84 197 1.84 122 1.84
68 0.122 0.599 0.460- 126 1.67 200 1.84 122 1.84
69 0.074 0.031 0.789- 142 1.67
70 0.196 0.992 0.136- 41 1.88 1 2.07 187 2.09
71 0.419 0.159 0.006- 316 1.64 143 1.67 34 1.88 158 1.94 168 2.01 51 2.24
72 0.482 0.195 0.206- 154 1.67 168 1.83 170 1.84 148 2.08
73 0.470 0.062 0.373- 148 1.67
74 0.225 0.887 0.728- 136 1.82 28 1.86 132 2.18
75 0.268 0.070 0.818- 174 1.67 40 1.88
76 0.272 0.313 0.041- 158 1.67 147 1.84 6 1.88
77 0.355 0.171 0.455- 121 1.67 113 1.99 148 2.17
78 0.678 0.574 0.139- 12 1.46 163 1.84 169 1.88 107 2.52
79 0.763 0.647 0.731- 161 1.67 25 1.88 95 2.17
80 0.290 0.335 0.763- 129 1.67 4 1.88
81 0.234 0.740 0.878- 139 1.67 140 1.67
82 0.495 0.674 0.123- 211 1.67 159 1.83 12 1.88
83 0.369 0.667 0.283- 159 1.83 156 1.84 22 1.88
84 0.345 0.877 0.287- 15 1.47 131 1.84
85 0.300 0.468 0.474- 137 1.63 127 1.84 38 1.86
86 0.397 0.591 0.906- 48 1.88 211 2.13 87 2.21
87 0.386 0.561 0.748- 172 1.67 162 1.67 86 2.21
88 0.308 0.914 0.989- 16 1.47 132 1.84 140 2.09 176 2.12
89 0.597 0.067 0.124- 178 1.67 180 1.83 168 1.83 177 1.84
90 0.758 0.106 0.951- 117 1.67 144 1.84 26 1.88 180 2.09
91 0.568 0.012 0.919- 171 1.67 180 1.83 21 1.89 117 2.03
92 0.674 0.947 0.266- 185 1.67 9 1.72 177 1.84
93 0.628 0.236 0.456- 184 1.67 151 1.67 182 1.67 11 1.88 99 2.57
94 0.773 0.907 0.666- 216 1.67 173 1.84 153 1.86
95 0.857 0.742 0.705- 215 1.67 299 1.69 173 1.85 47 1.88 161 2.13 79 2.17
96 0.726 0.243 0.769- 3 1.47 188 1.84 17 1.97
97 0.716 0.410 0.912- 146 1.67 155 1.67
98 0.875 0.596 0.130- 169 1.67 192 1.84 197 1.84 206 1.84 163 2.00
99 0.536 0.320 0.338- 29 1.88 154 1.98 151 2.09 182 2.20 93 2.57
100 0.835 0.421 0.193- 196 1.67 112 1.83 192 1.84 194 1.87 163 1.91
101 0.777 0.327 0.551- 5 1.47 17 2.08 63 2.54
102 0.059 0.515 0.642- 204 1.67 200 1.84
103 0.655 0.381 0.684- 17 1.47 116 1.67 152 1.84 164 2.01
104 0.916 0.434 0.925- 190 1.67 193 1.84 202 1.84 155 2.09
105 0.633 0.535 0.773- 166 1.67 203 1.84 164 1.84 146 2.15
106 0.974 0.815 0.041- 214 1.67 207 1.84 46 1.88
107 0.686 0.719 0.209- 150 1.67 31 1.88 78 2.52
108 0.916 0.873 0.507- 181 1.67 213 1.84 45 1.88
109 0.028 0.332 0.842- 58 1.67
110 0.084 0.557 0.060- 60 1.84
111 0.987 0.227 0.022- 58 1.84 59 1.84
112 0.876 0.407 0.318- 201 1.71 100 1.83 61 1.84
113 0.284 0.116 0.354- 30 1.50 77 1.99
114 0.361 0.194 0.680- 4 1.50
115 0.434 0.078 0.768- 51 1.50
116 0.576 0.338 0.747- 103 1.67
117 0.681 0.063 0.886- 90 1.67 180 1.68 91 2.03
118 0.302 0.643 0.007- 32 1.50
119 0.134 0.631 0.256- 60 1.67
120 0.044 0.528 0.247- 67 1.67
121 0.363 0.213 0.343- 77 1.67 148 1.71
122 0.011 0.612 0.429- 67 1.84 68 1.84
123 0.307 0.416 0.200- 62 1.68
124 0.256 0.993 0.440- 8 1.17
125 0.332 0.309 0.568- 4 1.50
126 0.196 0.643 0.390- 68 1.67
127 0.225 0.498 0.379- 85 1.84 62 1.86
128 0.057 0.273 0.673- 37 1.50 53 2.04
129 0.286 0.438 0.745- 80 1.67
130 0.157 0.553 0.938- 64 2.06
131 0.362 0.861 0.419- 84 1.84
132 0.292 0.930 0.857- 88 1.84 74 2.18
133 0.050 0.707 0.244- 66 1.84 67 1.84
134 0.943 0.067 0.274- 54 2.00
135 0.467 0.972 0.116-
136 0.124 0.858 0.676- 57 1.81 74 1.82
137 0.398 0.462 0.443- 52 1.46 85 1.63
138 0.065 0.031 0.625- 50 1.61 57 1.68
139 0.243 0.639 0.846- 81 1.67 172 1.71
140 0.225 0.840 0.910- 81 1.67 88 2.09
141 0.002 0.203 0.285- 36 1.50 61 2.18
142 0.987 0.013 0.725- 69 1.67
143 0.482 0.239 0.033- 71 1.67
144 0.863 0.123 0.004- 90 1.84
145 0.538 0.375 0.573-
146 0.632 0.414 0.839- 97 1.67 105 2.15
147 0.217 0.294 0.158- 76 1.84
148 0.458 0.164 0.351- 73 1.67 121 1.71 72 2.08 77 2.17
149 0.178 0.337 0.428-
150 0.769 0.705 0.282- 107 1.67
151 0.524 0.239 0.457- 93 1.67 99 2.09
152 0.635 0.468 0.600- 103 1.84
153 0.696 0.976 0.603- 55 1.85 94 1.86
154 0.555 0.204 0.293- 72 1.67 99 1.98
155 0.800 0.407 0.986- 97 1.67 104 2.09
156 0.300 0.606 0.202- 62 1.84 83 1.84
157 0.535 0.705 0.945-
158 0.362 0.265 0.018- 76 1.67 71 1.94
159 0.454 0.730 0.230- 83 1.83 82 1.83
160 0.552 0.405 0.109- 13 1.17
161 0.861 0.611 0.729- 79 1.67 95 2.13
162 0.489 0.558 0.728- 87 1.67
163 0.778 0.519 0.149- 78 1.84 100 1.91 98 2.00
164 0.724 0.466 0.755- 105 1.84 103 2.01
165 0.515 0.033 0.639- 208 1.33
166 0.613 0.610 0.691- 105 1.67
167 0.230 0.781 0.033- 10 1.36
168 0.493 0.114 0.112- 72 1.83 89 1.83 71 2.01
169 0.778 0.621 0.096- 98 1.67 78 1.88
170 0.391 0.265 0.205- 72 1.84
171 0.486 0.961 0.967- 91 1.67
172 0.283 0.565 0.769- 87 1.67 139 1.71
173 0.758 0.793 0.670- 94 1.84 95 1.85
174 0.208 0.015 0.894- 75 1.67
175 0.074 0.930 0.045- 27 1.50
176 0.361 0.795 0.955- 49 1.50 88 2.12
177 0.588 0.963 0.179- 92 1.84 89 1.84
178 0.657 0.127 0.195- 89 1.67
179 0.041 0.076 0.144- 1 1.36
180 0.645 0.059 0.002- 117 1.68 91 1.83 89 1.83 90 2.09
181 0.823 0.910 0.472- 108 1.67
182 0.666 0.318 0.394- 93 1.67 99 2.20
183 0.872 0.177 0.390- 18 1.17
184 0.660 0.148 0.402- 93 1.67
185 0.773 0.949 0.226- 92 1.67
186 0.874 0.135 0.754- 56 1.68
187 0.133 0.980 0.269- 1 1.36 70 2.09
188 0.767 0.247 0.896- 96 1.84
189 0.754 0.554 0.551- 44 1.50
190 0.866 0.354 0.872- 104 1.67
191 0.029 0.320 0.208- 61 1.85 59 1.85
192 0.893 0.484 0.104- 98 1.84 100 1.84
193 0.894 0.542 0.886- 104 1.84 65 1.84
194 0.864 0.326 0.122- 59 1.67 100 1.87
195 0.964 0.435 0.424- 63 1.67
196 0.745 0.376 0.161- 100 1.67
197 0.887 0.615 0.263- 67 1.84 98 1.84
198 0.877 0.404 0.737-
199 0.559 0.853 0.547- 55 1.67
200 0.152 0.537 0.568- 102 1.84 68 1.84
201 0.854 0.330 0.401- 112 1.71 63 2.02 61 2.06
202 0.995 0.415 0.022- 59 1.84 104 1.84
203 0.565 0.522 0.880- 105 1.84
204 0.003 0.593 0.689- 102 1.67
205 0.526 0.890 0.859- 20 1.50
206 0.951 0.660 0.062- 65 1.84 98 1.84
207 0.040 0.820 0.150- 106 1.84
208 0.493 0.030 0.545- 165 1.33
209 0.614 0.734 0.467-
210 0.030 0.140 0.577- 56 1.84 53 1.85
211 0.441 0.673 0.018- 82 1.67 86 2.13
212 0.071 0.698 0.566-
213 0.999 0.859 0.415- 108 1.84 66 1.96
214 0.881 0.766 0.046- 106 1.67
215 0.931 0.700 0.775- 95 1.67
216 0.857 0.949 0.719- 94 1.67
217 0.121 0.752 0.868- 19 1.09
218 0.105 0.698 0.755- 19 1.09
219 0.019 0.744 0.818- 19 1.09
220 0.634 0.913 0.946- 20 1.09
221 0.562 0.839 0.996- 20 1.09
222 0.627 0.810 0.895- 20 1.09
223 0.535 0.982 0.746- 21 1.09
224 0.573 0.086 0.760- 21 1.09
225 0.644 0.000 0.762- 21 1.09
226 0.346 0.602 0.445- 22 1.09
227 0.406 0.695 0.456- 22 1.09
228 0.296 0.701 0.438- 22 1.09
229 0.353 0.353 0.903- 23 1.09
230 0.404 0.334 0.789- 23 1.09
231 0.452 0.303 0.900- 23 1.09
232 0.507 0.504 0.996- 24 1.09
233 0.478 0.399 0.023- 24 1.09
234 0.571 0.420 0.956- 24 1.09
235 0.762 0.698 0.560- 25 1.09
236 0.670 0.640 0.587- 25 1.09
237 0.680 0.745 0.629- 25 1.09
238 0.860 0.035 0.843- 26 1.09
239 0.847 0.981 0.956- 26 1.09
240 0.770 0.972 0.863- 26 1.09
241 0.093 0.003 0.917- 27 1.09
242 0.005 0.032 0.989- 27 1.09
243 0.107 0.058 0.030- 27 1.09
244 0.336 0.805 0.649- 28 1.09
245 0.336 0.792 0.778- 28 1.09
246 0.260 0.740 0.705- 28 1.09
247 0.571 0.453 0.257- 29 1.09
248 0.623 0.444 0.372- 29 1.09
249 0.661 0.388 0.268- 29 1.09
250 0.244 0.213 0.450- 30 1.09
251 0.230 0.235 0.323- 30 1.09
252 0.162 0.163 0.383- 30 1.09
253 0.704 0.810 0.064- 31 1.09
254 0.761 0.715 0.050- 31 1.09
255 0.650 0.716 0.033- 31 1.09
256 0.232 0.554 0.089- 32 1.09
257 0.258 0.522 0.968- 32 1.09
258 0.336 0.524 0.061- 32 1.09
259 0.851 0.015 0.113- 33 1.09
260 0.927 0.957 0.046- 33 1.09
261 0.845 0.904 0.108- 33 1.09
262 0.379 0.051 0.126- 34 1.09
263 0.289 0.100 0.073- 34 1.09
264 0.347 0.153 0.165- 34 1.09
265 0.022 0.292 0.477- 35 1.09
266 0.919 0.250 0.464- 35 1.09
267 0.005 0.201 0.403- 35 1.09
268 0.904 0.258 0.201- 36 1.09
269 0.966 0.184 0.136- 36 1.09
270 0.891 0.150 0.224- 36 1.09
271 0.109 0.379 0.601- 37 1.09
272 0.037 0.403 0.697- 37 1.09
273 0.139 0.367 0.726- 37 1.09
274 0.095 0.978 0.381-
275 0.055 0.086 0.412-
276 0.989 0.991 0.420-
277 0.297 0.390 0.629- 38 1.09
278 0.272 0.497 0.648- 38 1.08
279 0.196 0.428 0.597- 38 1.09
280 0.154 0.578 0.801- 39 1.09
281 0.169 0.500 0.709- 39 1.09
282 0.074 0.503 0.777- 39 1.09
283 0.320 0.002 0.667- 40 1.09
284 0.210 0.015 0.663- 40 1.09
285 0.277 0.102 0.641- 40 1.09
286 0.281 0.052 0.269- 41 1.09
287 0.246 0.131 0.186- 41 1.09
288 0.176 0.089 0.274- 41 1.09
289 0.832 0.149 0.586- 42 1.09
290 0.915 0.103 0.519- 42 1.09
291 0.862 0.044 0.610- 42 1.09
292 0.151 0.134 0.931- 43 1.09
293 0.165 0.188 0.818- 43 1.09
294 0.207 0.230 0.928- 43 1.09
295 0.705 0.604 0.418- 44 1.09
296 0.756 0.505 0.406- 44 1.09
297 0.655 0.511 0.460- 44 1.09
298 0.975 0.895 0.672- 45 1.09
299 0.877 0.843 0.678- 45 1.09 95 1.69
300 0.969 0.787 0.643- 45 1.09
301 0.975 0.837 0.862- 46 1.09
302 0.997 0.932 0.925- 46 1.09
303 0.076 0.854 0.913- 46 1.09
304 0.754 0.711 0.834- 47 1.09
305 0.787 0.817 0.840- 47 1.09
306 0.853 0.736 0.885- 47 1.09
307 0.398 0.686 0.763- 48 1.09
308 0.422 0.741 0.873- 48 1.09
309 0.499 0.677 0.816- 48 1.09
310 0.424 0.883 0.046- 49 1.09
311 0.389 0.792 0.108- 49 1.09
312 0.477 0.787 0.030- 49 1.09
313 0.987 0.042 0.535- 50 1.08
314 0.022 0.934 0.501- 50 1.09 57 1.66
315 0.102 0.020 0.520- 50 1.10 57 1.62
316 0.467 0.115 0.912- 51 1.09 71 1.64
317 0.360 0.087 0.897- 51 1.09
318 0.438 0.009 0.900- 51 1.08
319 0.428 0.518 0.309- 52 1.09
320 0.452 0.410 0.316- 52 1.09
321 0.347 0.443 0.307- 52 1.08 62 1.61
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3495.1091
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
position of ions in fractional coordinates (direct lattice)
0.087090710 0.028035690 0.206508440
0.214413750 0.223368980 0.631228180
0.694517800 0.240680580 0.668192420
0.300424980 0.261913090 0.655321910
0.733687140 0.406843560 0.533282240
0.224900720 0.384639170 0.947161290
0.064816590 0.629639450 0.883477990
0.199683290 0.037419730 0.455815520
0.653834240 0.932371150 0.388460460
0.188598790 0.717067180 0.077861510
0.668604230 0.238679020 0.585417740
0.597717320 0.617906860 0.131950990
0.612823980 0.367887910 0.128428210
0.456864900 0.435680860 0.872559700
0.332089270 0.889842230 0.181175910
0.321328330 0.900624510 0.094791130
0.740132430 0.348269500 0.695116180
0.799628680 0.170832380 0.395949630
0.078570250 0.711856700 0.827010200
0.591722590 0.861164950 0.928856210
0.581092980 0.020996740 0.782328680
0.352611970 0.666319630 0.419577390
0.413364410 0.350148330 0.865648250
0.506770470 0.440318070 0.968814100
0.713750770 0.686830790 0.614471840
0.814634810 0.014041570 0.897831060
0.069428080 0.011279580 0.991738580
0.296881570 0.796452890 0.713536220
0.605319030 0.411111620 0.305247130
0.226164390 0.186545870 0.379377910
0.702006770 0.742310400 0.075022160
0.280607560 0.554879480 0.033035420
0.887127490 0.957449950 0.110766950
0.351645380 0.110617120 0.102486510
0.978546280 0.260825380 0.426613980
0.936405960 0.198465420 0.206293740
0.087591340 0.361481430 0.674161090
0.262782420 0.443043410 0.600560010
0.141637890 0.513020550 0.780206280
0.268805930 0.044574760 0.683056180
0.227935320 0.074758820 0.225737570
0.884571280 0.106188970 0.590330520
0.155160690 0.195598280 0.896579710
0.714683390 0.542868870 0.451762190
0.936540040 0.847027500 0.638821760
0.008943380 0.864783810 0.922817680
0.807423170 0.752823660 0.829113120
0.432969310 0.683699270 0.831807580
0.416549930 0.815849380 0.040554810
0.036898970 0.998731390 0.518394890
0.424164090 0.071816110 0.876750330
0.407268420 0.457899990 0.336665380
0.132393310 0.186593070 0.607783100
0.954358150 0.949798530 0.223418850
0.634409720 0.918229470 0.511186090
0.960973190 0.144084110 0.685763180
0.095680590 0.936526070 0.586784060
0.055181660 0.254591560 0.917796210
0.965703520 0.321923110 0.094041640
0.136749730 0.636952580 0.133954700
0.960671420 0.329652160 0.316461110
0.278452170 0.503936480 0.258270620
0.924714530 0.374752920 0.512479210
0.188433770 0.440906900 0.873905010
0.972235830 0.611070720 0.942313040
0.072158880 0.780855520 0.343773000
0.999016500 0.613307210 0.294575530
0.122189690 0.599143870 0.459860030
0.074306420 0.031013890 0.789198100
0.195718220 0.992079900 0.135522920
0.419430880 0.158771100 0.005503750
0.482188190 0.194716370 0.206220010
0.470470140 0.062052010 0.372682720
0.225160830 0.886859540 0.727749240
0.268159740 0.069819370 0.817648850
0.271561170 0.312624350 0.041044860
0.355192160 0.170621340 0.455268500
0.677707660 0.574028170 0.139492020
0.762965820 0.647240830 0.730694710
0.289856180 0.334815720 0.762850110
0.234306090 0.739680240 0.877817550
0.495168130 0.673950230 0.122802440
0.368842390 0.667406490 0.283091880
0.345370580 0.876786460 0.286624820
0.299723660 0.467799230 0.474315000
0.397124840 0.591411520 0.905989520
0.385863560 0.561457290 0.748252310
0.308410550 0.913861310 0.989295800
0.597284850 0.067218700 0.123564920
0.758178370 0.106475600 0.950853880
0.568035560 0.012365870 0.919350590
0.674068740 0.947358080 0.266142460
0.628430820 0.235751920 0.455938860
0.772910700 0.907003740 0.665513970
0.856990980 0.742087110 0.704806180
0.726427540 0.243365420 0.769163860
0.716026700 0.410331010 0.912148410
0.875154620 0.595704170 0.130283370
0.536385440 0.320356200 0.338205890
0.834913580 0.420870280 0.193491900
0.777033640 0.327463900 0.551218880
0.058980320 0.514526190 0.641574400
0.654916300 0.380764020 0.683619050
0.916447880 0.433852860 0.924861140
0.633338520 0.535426230 0.772719280
0.973546030 0.815137080 0.040632380
0.686441130 0.719322260 0.209028370
0.916488370 0.873495560 0.506638780
0.027895840 0.332035830 0.842052060
0.084078240 0.556732900 0.059714150
0.987342220 0.227310700 0.021845320
0.875842950 0.407155040 0.318092890
0.284014320 0.116379770 0.353727270
0.361021900 0.193712240 0.680389520
0.433619950 0.078162370 0.767867310
0.576203220 0.338258370 0.747022680
0.680951170 0.063050710 0.885871340
0.301758110 0.643409660 0.006965400
0.133920360 0.631434210 0.256368420
0.043663450 0.527849090 0.247362370
0.362988170 0.212738640 0.343334260
0.011062230 0.612470350 0.428812050
0.307132960 0.416158580 0.200126250
0.255977760 0.992727970 0.439744060
0.332024330 0.309305310 0.567846050
0.195709520 0.643279170 0.389865790
0.224735630 0.498122170 0.378885370
0.056912390 0.273018010 0.672661410
0.286013780 0.438077990 0.744991770
0.156786550 0.553321320 0.937589160
0.362086820 0.860527870 0.418746120
0.292397440 0.930447670 0.857102790
0.049693660 0.706976850 0.243902330
0.942935330 0.066567400 0.273775470
0.466596450 0.972026660 0.115559140
0.124394400 0.858048900 0.675999150
0.398166210 0.461701470 0.443452910
0.064571770 0.030911460 0.625228890
0.243219390 0.639311580 0.846109800
0.225234010 0.840101670 0.909566090
0.001655810 0.202865670 0.284833390
0.987444340 0.012634560 0.724637820
0.481759300 0.239207420 0.033067130
0.862505130 0.122724020 0.004182680
0.538008890 0.375081560 0.573250390
0.632451920 0.413751920 0.838721140
0.217261360 0.294482790 0.158008860
0.457578460 0.164019500 0.351208140
0.178429540 0.336553960 0.427602910
0.769135090 0.704932010 0.282057680
0.524013370 0.239124110 0.456868300
0.634776480 0.468304630 0.599509040
0.696450240 0.976088010 0.603198850
0.555253490 0.204267000 0.293002080
0.799587210 0.406902490 0.985597880
0.299995170 0.606180960 0.202227350
0.535145520 0.704722720 0.944909940
0.362410350 0.265066090 0.018284910
0.453586490 0.729638870 0.229746360
0.552183890 0.405325470 0.109151350
0.860972970 0.611032630 0.729429690
0.488755370 0.557721070 0.727771100
0.778085930 0.518973290 0.149130910
0.723947240 0.466302170 0.755251580
0.514953180 0.032720420 0.639068960
0.612727720 0.610284550 0.690769890
0.229992470 0.780979510 0.033152770
0.493173780 0.113935160 0.112192730
0.778407630 0.621473130 0.095888770
0.391349710 0.264973080 0.205199550
0.486401340 0.961464590 0.967156280
0.283000610 0.565188710 0.768734920
0.757672890 0.793055290 0.669607840
0.207703880 0.015081710 0.894278110
0.074444670 0.929592930 0.045257190
0.360816920 0.795456610 0.955468660
0.588003040 0.962559040 0.178543910
0.656813400 0.127394290 0.195087200
0.040946260 0.075799420 0.143964490
0.644659850 0.059314590 0.001746400
0.823174210 0.910254290 0.472390660
0.665573230 0.317970830 0.394081910
0.872336060 0.177146310 0.389921740
0.660101450 0.147609770 0.401635290
0.772667530 0.948814520 0.226235980
0.874481200 0.135247070 0.754097180
0.133282610 0.980257810 0.269009370
0.766603180 0.246980810 0.895503300
0.753848820 0.554184170 0.550792500
0.866307800 0.353951230 0.872063510
0.028606660 0.319604560 0.207699040
0.893149660 0.484395050 0.104185340
0.894201780 0.541581880 0.886462370
0.864013770 0.325729700 0.121797580
0.964077590 0.435384590 0.423929830
0.744724120 0.375768370 0.161295190
0.887312410 0.614513510 0.262786930
0.876598330 0.403753900 0.737339240
0.558733150 0.853094880 0.547499690
0.152390400 0.537285310 0.567831640
0.854436370 0.329998130 0.401188760
0.994663300 0.414630370 0.021561230
0.565410890 0.522206260 0.880359110
0.002780360 0.592829390 0.688805320
0.525591990 0.890429710 0.858891040
0.951042820 0.659817710 0.061967050
0.040438840 0.820140800 0.150201110
0.493481670 0.030340750 0.545179420
0.613652530 0.733943210 0.467031270
0.029833630 0.140464650 0.577464220
0.441428390 0.672787200 0.017688550
0.071255980 0.698007550 0.566003310
0.999479960 0.858996350 0.414930910
0.881241680 0.766430160 0.045849240
0.931260690 0.699602880 0.775457830
0.856828900 0.948852160 0.719440760
0.121103680 0.751722120 0.868110810
0.105420620 0.698159130 0.755285220
0.019120930 0.743775360 0.817600550
0.633738040 0.912734680 0.945798890
0.562448810 0.839073480 0.996145610
0.627040970 0.810420040 0.895444230
0.534707970 0.981987170 0.746029360
0.572731250 0.085878290 0.759679540
0.643516270 0.000079160 0.761889430
0.346256050 0.602048160 0.444759250
0.406110500 0.695290580 0.455548210
0.296150960 0.701080310 0.437572090
0.353261580 0.353008780 0.903082200
0.403652760 0.334115860 0.788864910
0.452409370 0.302767800 0.900166600
0.506558210 0.504348570 0.996000030
0.478154380 0.399377030 0.023059050
0.570911000 0.420467090 0.955536430
0.762232050 0.698310780 0.559982890
0.670199780 0.640371870 0.586608780
0.680276390 0.744752370 0.629424030
0.859657880 0.035412260 0.843433360
0.847205200 0.980836040 0.956157100
0.769724450 0.972272790 0.863118620
0.092960310 0.003352300 0.917438080
0.004628530 0.032066490 0.989022800
0.107026690 0.057766200 0.029904690
0.335581540 0.805371610 0.648677370
0.336237180 0.791557250 0.778067640
0.260079970 0.739614560 0.705411400
0.571460610 0.453416580 0.256886760
0.623380830 0.444211240 0.371729920
0.661075040 0.388317250 0.268006430
0.243932180 0.212545390 0.450163890
0.230181030 0.234963760 0.323385050
0.162327770 0.163151940 0.383246300
0.704080060 0.809658740 0.063875850
0.760531690 0.714689870 0.050386040
0.650383110 0.715929680 0.033112260
0.231979090 0.554432050 0.088960930
0.258367370 0.522281290 0.967952370
0.336116070 0.523601800 0.061148070
0.851095420 0.015193520 0.113169940
0.926627550 0.957304970 0.045688830
0.844679130 0.904279450 0.108130340
0.378753240 0.051462390 0.126020890
0.289439120 0.099631780 0.072705000
0.347385070 0.152811630 0.164911890
0.021710450 0.291547420 0.476796390
0.919327060 0.249787180 0.463843220
0.004966640 0.201396140 0.403174620
0.904408810 0.258267540 0.201162350
0.966004940 0.184127070 0.136407190
0.891406260 0.149781820 0.224230290
0.108535980 0.379110180 0.601007680
0.037064640 0.402707790 0.697006690
0.139460130 0.366903420 0.725570500
0.094685410 0.977505080 0.381184610
0.055096220 0.085713020 0.412499290
0.988655290 0.991239320 0.420268240
0.297033130 0.389834450 0.629195480
0.272143830 0.496763110 0.647570770
0.196295250 0.427911690 0.597198880
0.154378400 0.577543710 0.800699640
0.169003310 0.500191110 0.708615110
0.074363770 0.503125660 0.777002670
0.320122030 0.001930230 0.667111150
0.209803860 0.015263310 0.662982080
0.276873040 0.101908190 0.641033910
0.280540830 0.052094740 0.268792420
0.246210920 0.131083950 0.186352340
0.175749650 0.088976960 0.274361220
0.831964220 0.149230690 0.586215340
0.915392430 0.103198060 0.519211840
0.862024570 0.044188890 0.610381780
0.151006420 0.134302270 0.930995660
0.165288020 0.188114990 0.818024920
0.207165810 0.230222650 0.928364730
0.705212800 0.603737840 0.417733020
0.755684240 0.505200580 0.405752150
0.654701870 0.511446640 0.459842860
0.975043030 0.895476080 0.671972650
0.877358570 0.843087110 0.677702160
0.968856740 0.787174310 0.643385170
0.974906680 0.837314360 0.861596600
0.996772050 0.931696150 0.925481420
0.075673770 0.854117930 0.913073330
0.753697950 0.711418160 0.833999550
0.787340560 0.817123250 0.839967500
0.852787420 0.736052590 0.885444670
0.398009680 0.686229860 0.763297640
0.422314130 0.740865380 0.873243280
0.499375950 0.677483670 0.815857350
0.423952440 0.883329830 0.045998170
0.388742340 0.792051750 0.107938830
0.477423500 0.786980940 0.029566430
0.986943250 0.042232800 0.535102290
0.022267530 0.933785760 0.500525680
0.101983100 0.019863550 0.519674630
0.466968820 0.115217170 0.912095320
0.360215980 0.086860460 0.897397240
0.438382840 0.009057680 0.899630950
0.427682620 0.518331630 0.308559780
0.452081900 0.410016700 0.315933470
0.346567100 0.442527160 0.307121580
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
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----------------------------------------------------------------------------------------
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)
0.062462370 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.062462370 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.073333489 0.000000000 0.000000000 1.000000000
Length of vectors
0.062462370 0.062462370 0.073333489
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= 765
number of dos NEDOS = 301 number of ions NIONS = 321
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 448000
max r-space proj IRMAX = 1462 max aug-charges IRDMAX= 4485
dimension x,y,z NGX = 80 NGY = 80 NGZ = 70
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 140
support grid NGXF= 160 NGYF= 160 NGZF= 140
ions per type = 52 56 108 105
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.53 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.61, 16.61, 17.07 a.u.
SYSTEM = MD VASP nPT 20000fs, 2fs, 298C MLFF
POSCAR = MD VASP nPT 20000fs, 2fs, 298C MLFF
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. 26.11 26.11 22.24*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-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 = 10000 number of steps for IOM
NBLOCK = 1; KBLOCK = 10000 inner block; outer block
IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 12 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 2.0000 time-step for ionic-motion
TEIN = 298.0 initial temperature
TEBEG = 298.0; TEEND = 298.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.31E+46 mass= -0.586E-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 = 12.01 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1185.0000 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 = 0.33E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.89 73.48
Fermi-wavevector in a.u.,A,eV,Ry = 1.141548 2.157212 17.730173 1.303131
Thomas-Fermi vector in A = 2.278248
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using a microcanonical ensemble
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 172
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 : 3495.11
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
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)
0.08709071 0.02803569 0.20650844
0.21441375 0.22336898 0.63122818
0.69451780 0.24068058 0.66819242
0.30042498 0.26191309 0.65532191
0.73368714 0.40684356 0.53328224
0.22490072 0.38463917 0.94716129
0.06481659 0.62963945 0.88347799
0.19968329 0.03741973 0.45581552
0.65383424 0.93237115 0.38846046
0.18859879 0.71706718 0.07786151
0.66860423 0.23867902 0.58541774
0.59771732 0.61790686 0.13195099
0.61282398 0.36788791 0.12842821
0.45686490 0.43568086 0.87255970
0.33208927 0.88984223 0.18117591
0.32132833 0.90062451 0.09479113
0.74013243 0.34826950 0.69511618
0.79962868 0.17083238 0.39594963
0.07857025 0.71185670 0.82701020
0.59172259 0.86116495 0.92885621
0.58109298 0.02099674 0.78232868
0.35261197 0.66631963 0.41957739
0.41336441 0.35014833 0.86564825
0.50677047 0.44031807 0.96881410
0.71375077 0.68683079 0.61447184
0.81463481 0.01404157 0.89783106
0.06942808 0.01127958 0.99173858
0.29688157 0.79645289 0.71353622
0.60531903 0.41111162 0.30524713
0.22616439 0.18654587 0.37937791
0.70200677 0.74231040 0.07502216
0.28060756 0.55487948 0.03303542
0.88712749 0.95744995 0.11076695
0.35164538 0.11061712 0.10248651
0.97854628 0.26082538 0.42661398
0.93640596 0.19846542 0.20629374
0.08759134 0.36148143 0.67416109
0.26278242 0.44304341 0.60056001
0.14163789 0.51302055 0.78020628
0.26880593 0.04457476 0.68305618
0.22793532 0.07475882 0.22573757
0.88457128 0.10618897 0.59033052
0.15516069 0.19559828 0.89657971
0.71468339 0.54286887 0.45176219
0.93654004 0.84702750 0.63882176
0.00894338 0.86478381 0.92281768
0.80742317 0.75282366 0.82911312
0.43296931 0.68369927 0.83180758
0.41654993 0.81584938 0.04055481
0.03689897 0.99873139 0.51839489
0.42416409 0.07181611 0.87675033
0.40726842 0.45789999 0.33666538
0.13239331 0.18659307 0.60778310
0.95435815 0.94979853 0.22341885
0.63440972 0.91822947 0.51118609
0.96097319 0.14408411 0.68576318
0.09568059 0.93652607 0.58678406
0.05518166 0.25459156 0.91779621
0.96570352 0.32192311 0.09404164
0.13674973 0.63695258 0.13395470
0.96067142 0.32965216 0.31646111
0.27845217 0.50393648 0.25827062
0.92471453 0.37475292 0.51247921
0.18843377 0.44090690 0.87390501
0.97223583 0.61107072 0.94231304
0.07215888 0.78085552 0.34377300
0.99901650 0.61330721 0.29457553
0.12218969 0.59914387 0.45986003
0.07430642 0.03101389 0.78919810
0.19571822 0.99207990 0.13552292
0.41943088 0.15877110 0.00550375
0.48218819 0.19471637 0.20622001
0.47047014 0.06205201 0.37268272
0.22516083 0.88685954 0.72774924
0.26815974 0.06981937 0.81764885
0.27156117 0.31262435 0.04104486
0.35519216 0.17062134 0.45526850
0.67770766 0.57402817 0.13949202
0.76296582 0.64724083 0.73069471
0.28985618 0.33481572 0.76285011
0.23430609 0.73968024 0.87781755
0.49516813 0.67395023 0.12280244
0.36884239 0.66740649 0.28309188
0.34537058 0.87678646 0.28662482
0.29972366 0.46779923 0.47431500
0.39712484 0.59141152 0.90598952
0.38586356 0.56145729 0.74825231
0.30841055 0.91386131 0.98929580
0.59728485 0.06721870 0.12356492
0.75817837 0.10647560 0.95085388
0.56803556 0.01236587 0.91935059
0.67406874 0.94735808 0.26614246
0.62843082 0.23575192 0.45593886
0.77291070 0.90700374 0.66551397
0.85699098 0.74208711 0.70480618
0.72642754 0.24336542 0.76916386
0.71602670 0.41033101 0.91214841
0.87515462 0.59570417 0.13028337
0.53638544 0.32035620 0.33820589
0.83491358 0.42087028 0.19349190
0.77703364 0.32746390 0.55121888
0.05898032 0.51452619 0.64157440
0.65491630 0.38076402 0.68361905
0.91644788 0.43385286 0.92486114
0.63333852 0.53542623 0.77271928
0.97354603 0.81513708 0.04063238
0.68644113 0.71932226 0.20902837
0.91648837 0.87349556 0.50663878
0.02789584 0.33203583 0.84205206
0.08407824 0.55673290 0.05971415
0.98734222 0.22731070 0.02184532
0.87584295 0.40715504 0.31809289
0.28401432 0.11637977 0.35372727
0.36102190 0.19371224 0.68038952
0.43361995 0.07816237 0.76786731
0.57620322 0.33825837 0.74702268
0.68095117 0.06305071 0.88587134
0.30175811 0.64340966 0.00696540
0.13392036 0.63143421 0.25636842
0.04366345 0.52784909 0.24736237
0.36298817 0.21273864 0.34333426
0.01106223 0.61247035 0.42881205
0.30713296 0.41615858 0.20012625
0.25597776 0.99272797 0.43974406
0.33202433 0.30930531 0.56784605
0.19570952 0.64327917 0.38986579
0.22473563 0.49812217 0.37888537
0.05691239 0.27301801 0.67266141
0.28601378 0.43807799 0.74499177
0.15678655 0.55332132 0.93758916
0.36208682 0.86052787 0.41874612
0.29239744 0.93044767 0.85710279
0.04969366 0.70697685 0.24390233
0.94293533 0.06656740 0.27377547
0.46659645 0.97202666 0.11555914
0.12439440 0.85804890 0.67599915
0.39816621 0.46170147 0.44345291
0.06457177 0.03091146 0.62522889
0.24321939 0.63931158 0.84610980
0.22523401 0.84010167 0.90956609
0.00165581 0.20286567 0.28483339
0.98744434 0.01263456 0.72463782
0.48175930 0.23920742 0.03306713
0.86250513 0.12272402 0.00418268
0.53800889 0.37508156 0.57325039
0.63245192 0.41375192 0.83872114
0.21726136 0.29448279 0.15800886
0.45757846 0.16401950 0.35120814
0.17842954 0.33655396 0.42760291
0.76913509 0.70493201 0.28205768
0.52401337 0.23912411 0.45686830
0.63477648 0.46830463 0.59950904
0.69645024 0.97608801 0.60319885
0.55525349 0.20426700 0.29300208
0.79958721 0.40690249 0.98559788
0.29999517 0.60618096 0.20222735
0.53514552 0.70472272 0.94490994
0.36241035 0.26506609 0.01828491
0.45358649 0.72963887 0.22974636
0.55218389 0.40532547 0.10915135
0.86097297 0.61103263 0.72942969
0.48875537 0.55772107 0.72777110
0.77808593 0.51897329 0.14913091
0.72394724 0.46630217 0.75525158
0.51495318 0.03272042 0.63906896
0.61272772 0.61028455 0.69076989
0.22999247 0.78097951 0.03315277
0.49317378 0.11393516 0.11219273
0.77840763 0.62147313 0.09588877
0.39134971 0.26497308 0.20519955
0.48640134 0.96146459 0.96715628
0.28300061 0.56518871 0.76873492
0.75767289 0.79305529 0.66960784
0.20770388 0.01508171 0.89427811
0.07444467 0.92959293 0.04525719
0.36081692 0.79545661 0.95546866
0.58800304 0.96255904 0.17854391
0.65681340 0.12739429 0.19508720
0.04094626 0.07579942 0.14396449
0.64465985 0.05931459 0.00174640
0.82317421 0.91025429 0.47239066
0.66557323 0.31797083 0.39408191
0.87233606 0.17714631 0.38992174
0.66010145 0.14760977 0.40163529
0.77266753 0.94881452 0.22623598
0.87448120 0.13524707 0.75409718
0.13328261 0.98025781 0.26900937
0.76660318 0.24698081 0.89550330
0.75384882 0.55418417 0.55079250
0.86630780 0.35395123 0.87206351
0.02860666 0.31960456 0.20769904
0.89314966 0.48439505 0.10418534
0.89420178 0.54158188 0.88646237
0.86401377 0.32572970 0.12179758
0.96407759 0.43538459 0.42392983
0.74472412 0.37576837 0.16129519
0.88731241 0.61451351 0.26278693
0.87659833 0.40375390 0.73733924
0.55873315 0.85309488 0.54749969
0.15239040 0.53728531 0.56783164
0.85443637 0.32999813 0.40118876
0.99466330 0.41463037 0.02156123
0.56541089 0.52220626 0.88035911
0.00278036 0.59282939 0.68880532
0.52559199 0.89042971 0.85889104
0.95104282 0.65981771 0.06196705
0.04043884 0.82014080 0.15020111
0.49348167 0.03034075 0.54517942
0.61365253 0.73394321 0.46703127
0.02983363 0.14046465 0.57746422
0.44142839 0.67278720 0.01768855
0.07125598 0.69800755 0.56600331
0.99947996 0.85899635 0.41493091
0.88124168 0.76643016 0.04584924
0.93126069 0.69960288 0.77545783
0.85682890 0.94885216 0.71944076
0.12110368 0.75172212 0.86811081
0.10542062 0.69815913 0.75528522
0.01912093 0.74377536 0.81760055
0.63373804 0.91273468 0.94579889
0.56244881 0.83907348 0.99614561
0.62704097 0.81042004 0.89544423
0.53470797 0.98198717 0.74602936
0.57273125 0.08587829 0.75967954
0.64351627 0.00007916 0.76188943
0.34625605 0.60204816 0.44475925
0.40611050 0.69529058 0.45554821
0.29615096 0.70108031 0.43757209
0.35326158 0.35300878 0.90308220
0.40365276 0.33411586 0.78886491
0.45240937 0.30276780 0.90016660
0.50655821 0.50434857 0.99600003
0.47815438 0.39937703 0.02305905
0.57091100 0.42046709 0.95553643
0.76223205 0.69831078 0.55998289
0.67019978 0.64037187 0.58660878
0.68027639 0.74475237 0.62942403
0.85965788 0.03541226 0.84343336
0.84720520 0.98083604 0.95615710
0.76972445 0.97227279 0.86311862
0.09296031 0.00335230 0.91743808
0.00462853 0.03206649 0.98902280
0.10702669 0.05776620 0.02990469
0.33558154 0.80537161 0.64867737
0.33623718 0.79155725 0.77806764
0.26007997 0.73961456 0.70541140
0.57146061 0.45341658 0.25688676
0.62338083 0.44421124 0.37172992
0.66107504 0.38831725 0.26800643
0.24393218 0.21254539 0.45016389
0.23018103 0.23496376 0.32338505
0.16232777 0.16315194 0.38324630
0.70408006 0.80965874 0.06387585
0.76053169 0.71468987 0.05038604
0.65038311 0.71592968 0.03311226
0.23197909 0.55443205 0.08896093
0.25836737 0.52228129 0.96795237
0.33611607 0.52360180 0.06114807
0.85109542 0.01519352 0.11316994
0.92662755 0.95730497 0.04568883
0.84467913 0.90427945 0.10813034
0.37875324 0.05146239 0.12602089
0.28943912 0.09963178 0.07270500
0.34738507 0.15281163 0.16491189
0.02171045 0.29154742 0.47679639
0.91932706 0.24978718 0.46384322
0.00496664 0.20139614 0.40317462
0.90440881 0.25826754 0.20116235
0.96600494 0.18412707 0.13640719
0.89140626 0.14978182 0.22423029
0.10853598 0.37911018 0.60100768
0.03706464 0.40270779 0.69700669
0.13946013 0.36690342 0.72557050
0.09468541 0.97750508 0.38118461
0.05509622 0.08571302 0.41249929
0.98865529 0.99123932 0.42026824
0.29703313 0.38983445 0.62919548
0.27214383 0.49676311 0.64757077
0.19629525 0.42791169 0.59719888
0.15437840 0.57754371 0.80069964
0.16900331 0.50019111 0.70861511
0.07436377 0.50312566 0.77700267
0.32012203 0.00193023 0.66711115
0.20980386 0.01526331 0.66298208
0.27687304 0.10190819 0.64103391
0.28054083 0.05209474 0.26879242
0.24621092 0.13108395 0.18635234
0.17574965 0.08897696 0.27436122
0.83196422 0.14923069 0.58621534
0.91539243 0.10319806 0.51921184
0.86202457 0.04418889 0.61038178
0.15100642 0.13430227 0.93099566
0.16528802 0.18811499 0.81802492
0.20716581 0.23022265 0.92836473
0.70521280 0.60373784 0.41773302
0.75568424 0.50520058 0.40575215
0.65470187 0.51144664 0.45984286
0.97504303 0.89547608 0.67197265
0.87735857 0.84308711 0.67770216
0.96885674 0.78717431 0.64338517
0.97490668 0.83731436 0.86159660
0.99677205 0.93169615 0.92548142
0.07567377 0.85411793 0.91307333
0.75369795 0.71141816 0.83399955
0.78734056 0.81712325 0.83996750
0.85278742 0.73605259 0.88544467
0.39800968 0.68622986 0.76329764
0.42231413 0.74086538 0.87324328
0.49937595 0.67748367 0.81585735
0.42395244 0.88332983 0.04599817
0.38874234 0.79205175 0.10793883
0.47742350 0.78698094 0.02956643
0.98694325 0.04223280 0.53510229
0.02226753 0.93378576 0.50052568
0.10198310 0.01986355 0.51967463
0.46696882 0.11521717 0.91209532
0.36021598 0.08686046 0.89739724
0.43838284 0.00905768 0.89963095
0.42768262 0.51833163 0.30855978
0.45208190 0.41001670 0.31593347
0.34656710 0.44252716 0.30712158
position of ions in cartesian coordinates (Angst):
1.39429083 0.44884128 2.81601822
3.43268674 3.57605674 8.60763879
11.11897928 3.85320921 9.11169554
4.80969549 4.19313403 8.93618895
11.74606628 6.51341854 7.27201516
3.60057935 6.15793427 12.91580844
1.03769021 10.08030032 12.04740164
3.19685740 0.59907637 6.21565303
10.46765017 14.92692556 5.29717688
3.01939855 11.47998672 1.06174562
10.70411238 3.82116496 7.98295229
9.56923854 9.89246579 1.79932787
9.81109071 5.88975265 1.75129007
7.31424214 6.97509331 11.89851618
5.31662934 14.24605290 2.47057536
5.14435058 14.41867332 1.29260358
11.84925305 5.57566898 9.47883694
12.80176653 2.73496474 5.39930171
1.25788134 11.39656882 11.27738795
9.47326508 13.78694000 12.66619424
9.30308886 0.33615023 10.66809579
5.64519036 10.66753676 5.72149776
6.61781500 5.60574837 11.80426934
8.11321230 7.04933336 13.21107341
11.42689219 10.99591303 8.37914372
13.04200926 0.22480047 12.24312491
1.11151850 0.18058200 13.52367929
4.75296677 12.75092328 9.73001877
9.69093917 6.58174864 4.16245206
3.62081025 2.98653204 5.17332419
11.23887499 11.88412156 1.02302729
4.49242575 8.88342019 0.45048205
14.20259090 15.32842810 1.51045521
5.62971560 1.77094016 1.39754036
15.66617273 4.17572019 5.81745105
14.99152141 3.17735974 2.81309050
1.40230574 5.78718721 9.19308632
4.20705169 7.09296507 8.18943735
2.26757149 8.21327383 10.63915403
4.30348591 0.71362582 9.31438274
3.64916220 1.19686172 3.07823308
14.16166690 1.70004708 8.04994460
2.48406664 3.13145786 12.22606108
11.44182310 8.69113465 6.16038046
14.99366799 13.56060453 8.71118738
0.14318029 13.84487665 12.58385083
12.92655350 12.05243506 11.30606407
6.93168237 10.94577852 11.34280663
6.66881402 13.06145408 0.55301897
0.59073919 15.98932905 7.06900627
6.79071397 1.14975000 11.95566102
6.52022040 7.33081356 4.59088183
2.11956910 2.98728770 8.28793383
15.27892950 15.20593163 3.04661423
10.15667062 14.70052237 6.97070466
15.38483390 2.30673459 9.35129630
1.53181171 14.99344433 8.00158389
0.88343846 4.07591898 12.51537638
15.46056477 5.15387279 1.28238329
2.18931382 10.19738089 1.82665113
15.38000267 5.27761209 4.31536964
4.45791873 8.06784114 3.52186464
14.80434584 5.99965898 6.98833808
3.01675664 7.05876032 11.91686128
15.56514470 9.78302166 12.84969608
1.15523762 12.50121502 4.68780372
15.99389356 9.81882705 4.01693055
1.95621283 9.59207709 6.27080532
1.18961896 0.49652118 10.76176950
3.13337806 15.88284110 1.84803591
6.71493699 2.54186800 0.07505098
7.71965887 3.11733880 2.81208509
7.53205712 0.99343028 5.08202634
3.60474361 14.19830111 9.92383227
4.29314064 1.11778291 11.14973345
4.34759631 5.00500300 0.55970145
5.68649827 2.73158607 6.20819368
10.84985501 9.18998380 1.90215988
12.21480738 10.36209206 9.96399769
4.64049282 5.36027882 10.40247949
3.75115593 11.84201365 11.97021399
7.92746303 10.78969991 1.67457518
5.90503353 10.68493700 3.86033565
5.52925832 14.03703474 3.90851200
4.79846761 7.48929682 6.46791813
6.35782534 9.46828496 12.35437640
6.17753631 8.98872855 10.20341900
4.93754158 14.63058971 13.49036873
9.56231485 1.07614712 1.68497262
12.13816203 1.70463592 12.96616183
9.09404428 0.19797312 12.53657243
10.79159722 15.16686090 3.62920768
10.06095059 3.77430314 6.21733493
12.37402132 14.52080249 9.07517130
13.72011625 11.88054677 9.61097303
11.62984270 3.89619253 10.48857590
11.46332901 6.56925136 12.43836109
14.01090957 9.53700874 1.77658765
8.58733728 5.12878713 4.61188874
13.36666505 6.73798127 2.63852033
12.44002810 5.24257884 7.51660518
0.94425363 8.23737858 8.74872330
10.48497356 6.09589452 9.32205823
14.67199976 6.94582769 12.61171613
10.13952110 8.57198067 10.53705879
15.58612053 13.05005042 0.55407674
10.98967471 11.51608974 2.85038083
14.67264799 13.98434862 6.90869602
0.44660233 5.31577379 11.48250379
1.34606227 8.91309277 0.81428214
15.80699255 3.63916226 0.29789010
14.02192949 6.51840522 4.33762114
4.54696675 1.86319811 4.82354347
5.77983030 3.10126304 9.27801928
6.94209888 1.25135133 10.47089571
9.22480557 5.41539441 10.18665135
10.90178244 1.00941911 12.08003816
4.83103842 10.30075641 0.09498253
2.14401662 10.10903378 3.49592560
0.69903607 8.45067340 3.37311609
5.81130958 3.40586884 4.68182091
0.17710231 9.80542923 5.84742467
4.91708783 6.66254865 2.72898854
4.09811154 15.89321646 5.99649722
5.31558968 4.95186637 7.74333884
3.13323877 10.29866731 5.31634043
3.59793632 7.97475614 5.16660775
0.91114682 4.37091979 9.17263618
4.57897738 7.01347049 10.15895718
2.51009607 8.85847461 12.78527967
5.79687929 13.77674058 5.71016228
4.68117747 14.89613134 11.68774059
0.79557756 11.31844418 3.32593383
15.09605427 1.06572005 3.73329396
7.47004074 15.56179596 1.57580312
1.99150944 13.73705317 9.21815072
6.37449730 7.39167388 6.04707234
1.03377073 0.49488132 8.52583046
3.89385464 10.23514763 11.53783649
3.60591520 13.44972449 12.40314771
0.02650892 3.24780615 3.88408346
15.80862746 0.20227475 9.88140391
7.71279250 3.82962445 0.45091445
13.80839580 1.96476726 0.05703642
8.61332813 6.00492039 7.81703423
10.12532695 6.62401889 11.43708225
3.47827595 4.71456317 2.15466171
7.32566598 2.62589299 4.78919177
2.85659253 5.38810742 5.83093643
12.31357516 11.28570703 3.84623295
8.38926491 3.82829069 6.23000909
10.16254232 7.49738809 8.17510597
11.14991695 15.62681671 8.22542146
8.88940795 3.27024094 3.99547445
12.80110261 6.51436199 13.43994265
4.80281439 9.70473836 2.75763985
8.56748661 11.28235637 12.88510828
5.80205889 4.24361242 0.24933915
7.26175598 11.68125494 3.13289828
8.84026476 6.48911447 1.48842435
13.78386647 9.78241185 9.94674745
7.82479705 8.92891302 9.92413036
12.45687488 8.30857504 2.03359901
11.59013400 7.46532943 10.29886339
8.24421453 0.52384211 8.71455829
9.80954963 9.77043536 9.41956948
3.68209643 12.50320005 0.45208227
7.89553420 1.82406079 1.52989763
12.46202518 9.94956048 1.30757137
6.26536760 4.24212337 2.79816976
7.78710988 15.39270104 13.18846682
4.53073761 9.04846724 10.48272673
12.13006948 12.69652893 9.13099668
3.32526415 0.24145273 12.19467569
1.19183230 14.88244726 0.61714219
5.77654865 12.73497320 13.02909052
9.41371642 15.41022279 2.43468453
10.51534545 2.03953660 2.66027437
0.65553484 1.21352135 1.96314798
10.32077150 0.94960518 0.02381450
13.17872197 14.57284262 6.44167719
10.65558717 5.09059821 5.37383286
13.96578544 2.83604848 5.31710338
10.56798594 2.36317914 5.47683327
12.37012825 15.19017798 3.08502956
14.00012836 2.16525677 10.28312160
2.13380648 15.69357370 3.66830183
12.27304020 3.95407362 12.21138280
12.06884750 8.87228852 7.51079092
13.86927518 5.66663143 11.89174997
0.45798230 5.11675364 2.83225364
14.29900367 7.75498990 1.42070618
14.31584773 8.67053041 12.08809765
13.83254858 5.21481492 1.66087258
15.43453422 6.97035013 5.78084909
11.92276435 6.01591597 2.19947521
14.20555140 9.83813948 3.58345055
14.03402285 6.46395420 10.05460472
8.94511605 13.65774110 7.46588906
2.43971530 8.60174387 7.74314234
13.67921787 5.28315095 5.47074424
15.92420040 6.63808256 0.29401615
9.05202426 8.36033373 12.00487155
0.04451256 9.49098455 9.39277994
8.41453804 14.25545825 11.71212576
15.22585226 10.56344337 0.84500344
0.64741123 13.13015817 2.04819262
7.90046341 0.48574446 7.43424909
9.82435550 11.75016587 6.36859475
0.47762565 2.24878834 7.87449543
7.06710919 10.77108022 0.24120699
1.14078252 11.17484892 7.71821062
16.00131339 13.75222150 5.65813680
14.10836120 12.27027021 0.62521559
14.90914750 11.20038958 10.57440258
13.71752141 15.19078058 9.81053506
1.93882620 12.03479980 11.83784963
1.68774607 11.17727566 10.29932211
0.30611919 11.90757504 11.14907482
10.14591727 14.61255277 12.89723030
9.00460243 13.43326354 13.58377503
10.03869959 12.97453231 12.21057730
8.56048159 15.72126013 10.17310611
9.16922058 1.37488042 10.35924453
10.30246320 0.00126732 10.38937933
5.54343438 9.63857373 6.06488603
6.50168252 11.13135121 6.21200790
4.74126997 11.22404270 5.96687951
5.65559038 5.65154315 12.31473121
6.46233499 5.34907432 10.75722601
7.24291071 4.84720319 12.27497312
8.10981409 8.07443856 13.58178985
7.65507903 6.39388209 0.31444093
9.14007903 6.73152634 13.03001465
12.20305999 11.17970353 7.63611416
10.72965656 10.25212249 7.99919371
10.89097945 11.92321662 8.58303679
13.76281236 0.56693750 11.50133966
13.56344944 15.70283096 13.03847832
12.32301060 15.56573642 11.76977446
1.48826101 0.05366911 12.51049280
0.07410109 0.51337293 13.48664601
1.71345867 0.92481601 0.40779036
5.37253932 12.89370877 8.84558178
5.38303588 12.67254585 10.60999082
4.16378644 11.84096213 9.61922601
9.14887809 7.25903578 3.50299386
9.98010207 7.11166161 5.06903364
10.58357277 6.21681901 3.65462540
3.90526615 3.40277497 6.13858551
3.68511520 3.76168499 4.40978680
2.59880900 2.61200367 5.22607485
11.27206762 12.96234417 0.87103247
12.17583784 11.44192684 0.68708091
10.41239883 11.46177575 0.45152986
3.71390150 8.87625699 1.21310102
4.13636833 8.36153493 13.19932257
5.38109696 8.38267582 0.83383555
13.62573046 0.24324277 1.54322319
14.83497260 15.32610702 0.62302818
13.52300798 14.47718759 1.47450152
6.06370266 0.82389429 1.71846305
4.63381584 1.59506883 0.99142972
5.56150958 2.44645904 2.24879374
0.34757647 4.66756896 6.50175520
14.71809439 3.99900259 6.32512143
0.07951411 3.22427951 5.49782409
14.47925859 4.13477009 2.74311715
15.46539040 2.94780793 1.86009411
14.27109246 2.39795287 3.05767930
1.73762186 6.06941714 8.19554193
0.59339151 6.44720636 9.50461657
2.23270634 5.87399132 9.89412224
1.51587924 15.64950349 5.19796095
0.88207059 1.37223451 5.62497841
15.82801433 15.86938372 5.73091842
4.75539319 6.24110883 8.57992021
4.35692449 7.95299808 8.83049181
3.14261610 6.85071170 8.14360386
2.47154246 9.24626633 10.91860835
2.70568199 8.00787912 9.66291287
1.19053712 8.05486021 10.59546853
5.12503815 0.03090229 9.09695098
3.35888407 0.24436008 9.04064560
4.43263743 1.63151334 8.74135300
4.49135742 0.83401798 3.66534343
3.94174796 2.09860672 2.54116290
2.81368846 1.42448901 3.74128145
13.31944686 2.38912948 7.99382863
14.65510238 1.65216369 7.08014647
13.80070221 0.70744818 8.32337030
2.41755828 2.15013086 12.69536850
2.64620154 3.01165309 11.15486167
3.31664984 3.68578153 12.65949226
11.29020237 9.66562489 5.69634731
12.09823191 8.08807893 5.53297216
10.48154062 8.18807609 6.27057119
15.61008696 14.33624881 9.16324402
14.04619401 13.49752031 9.24137353
15.51104669 12.60237656 8.77341557
15.60790404 13.40510067 11.74901968
15.95796073 14.91611906 12.62017448
1.21150974 13.67411976 12.45097361
12.06643212 11.38954795 11.37269707
12.60503817 13.08184828 11.45407803
13.65281877 11.78393628 12.07421995
6.37199131 10.98629236 10.40858216
6.76109678 11.86098731 11.90783771
7.99482870 10.84626901 11.12530396
6.78732553 14.14179173 0.62724645
6.22362454 12.68046262 1.47189002
7.64337790 12.59928078 0.40317774
15.80060519 0.67613188 7.29683397
0.35649512 14.94957296 6.82533574
1.63271262 0.31800827 7.08645723
7.47600225 1.84458530 12.43763713
5.76692782 1.39060461 12.23720920
7.01835103 0.14501019 12.26766881
6.84704437 8.29830230 4.20762446
7.23766804 6.56421937 4.30817457
5.54841417 7.08470010 4.18801268
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 63589
maximum and minimum number of plane-waves per node : 63589 63589
maximum number of plane-waves: 63589
maximum index in each direction:
IXMAX= 26 IYMAX= 26 IZMAX= 22
IXMIN= -26 IYMIN= -26 IZMIN= -22
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 108 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 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 161975. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 31102. kBytes
fftplans : 10182. kBytes
grid : 35960. kBytes
one-center: 986. kBytes
wavefun : 53745. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 53 NGY = 53 NGZ = 45
(NGX =160 NGY =160 NGZ =140)
gives a total of 126405 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1185.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1387
Maximum index for augmentation-charges 469 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.117
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------