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 08:12:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT from job 862 (LKU-24) GPU test-2
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 0.73 0.77 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 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 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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 862 (LKU-24) GPU test-2
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 0.052 0.039 0.989- 72 1.65 70 1.65 79 1.68 78 1.71
2 0.228 0.063 0.432- 225 1.48 71 1.68 100 1.70 159 1.95
3 0.067 0.173 0.097- 217 1.50 130 1.65 72 1.65 208 1.85
4 0.314 0.164 0.300- 73 1.69 71 1.73 186 1.88 158 1.95
5 0.042 0.135 0.462- 76 1.65 74 1.70 187 1.88 159 1.97
6 0.229 0.071 0.915- 226 1.48 75 1.68 78 1.73 171 1.98
7 0.024 0.313 0.505- 238 1.48 76 1.66 162 1.91 188 1.93
8 0.246 0.211 0.791- 219 1.49 77 1.68 75 1.68 160 1.90
9 0.100 0.401 0.968- 220 1.50 87 1.65 189 1.86 161 1.91
10 0.236 0.297 0.374- 113 1.66 73 1.67 82 1.67 190 1.85
11 0.086 0.563 0.042- 401 1.49 88 1.65 81 1.66 161 1.85
12 0.262 0.547 0.093- 81 1.64 80 1.68
13 0.132 0.429 0.384- 83 1.65 84 1.66 82 1.68 162 1.89
14 0.269 0.369 0.904- 87 1.65 160 1.90 173 1.91 163 1.91
15 0.266 0.543 0.824- 86 1.66 85 1.67 164 1.86 163 1.89
16 0.066 0.727 0.976- 88 1.66 95 1.67 94 1.68 165 1.90
17 0.182 0.807 0.441- 224 1.48 89 1.65 122 1.67 191 1.85
18 0.047 0.890 0.103- 70 1.71 167 1.88 165 1.93 182 2.02
19 0.225 0.854 0.104- 209 1.88 167 1.89 192 1.89 166 1.89
20 0.024 0.743 0.490- 89 1.63 92 1.64 91 1.64 90 1.65
21 0.230 0.710 0.881- 85 1.65 128 1.69 94 1.70 168 1.91
22 0.037 0.852 0.640- 218 1.49 92 1.65 154 1.67 169 1.97
23 0.234 0.802 0.704- 93 1.72 193 1.86 168 1.92 169 1.98
24 0.417 0.062 0.020- 96 1.62 98 1.65 106 1.69 171 2.00
25 0.553 0.078 0.433- 233 1.49 97 1.69 178 1.92 170 1.98
26 0.419 0.195 0.146- 98 1.65 99 1.67 107 1.69 158 1.96
27 0.552 0.164 0.272- 227 1.49 99 1.69 97 1.69 210 1.86
28 0.378 0.035 0.546- 103 1.65 100 1.69 101 1.69 170 1.94
29 0.581 0.060 0.925- 234 1.47 102 1.65 106 1.68 138 1.68
30 0.359 0.189 0.648- 103 1.65 77 1.65 114 1.67 194 1.85
31 0.579 0.207 0.828- 229 1.47 104 1.63 105 1.64 102 1.65
32 0.420 0.339 0.022- 108 1.64 118 1.69 107 1.71 173 1.88
33 0.489 0.389 0.480- 240 1.49 121 1.66 112 1.69 195 1.85
34 0.611 0.570 0.239- 230 1.48 110 1.64 111 1.64 109 1.66
35 0.349 0.288 0.506- 113 1.65 114 1.66 112 1.68 196 1.84
36 0.562 0.375 0.901- 104 1.65 115 1.69 118 1.69 181 1.87
37 0.411 0.506 0.725- 231 1.50 117 1.65 123 1.65 164 1.85
38 0.576 0.527 0.787- 117 1.64 116 1.68 115 1.72 172 1.90
39 0.399 0.728 0.968- 119 1.65 127 1.69 128 1.70 174 1.87
40 0.513 0.442 0.309- 232 1.49 121 1.66 109 1.67 197 1.86
41 0.403 0.887 0.080- 120 1.65 96 1.66 166 1.88 174 1.90
42 0.565 0.837 0.108- 120 1.68 198 1.87 175 1.88 211 1.88
43 0.572 0.703 0.890- 127 1.70 156 1.76 172 1.92 176 1.97
44 0.396 0.870 0.637- 124 1.65 93 1.68 101 1.69 126 1.72
45 0.557 0.799 0.709- 125 1.73 126 1.77 199 1.85 176 1.96
46 0.751 0.020 0.993- 236 1.49 137 1.69 138 1.69 177 1.88
47 0.875 0.074 0.480- 244 1.49 132 1.67 74 1.68 200 1.86
48 0.821 0.265 0.089- 228 1.49 131 1.65 139 1.65 201 1.87
49 0.961 0.291 0.179- 235 1.49 131 1.63 130 1.63 129 1.64
50 0.716 0.156 0.535- 134 1.66 132 1.67 202 1.86 178 1.93
51 0.898 0.013 0.884- 133 1.64 137 1.68 79 1.69 184 1.91
52 0.695 0.138 0.713- 136 1.64 134 1.64 105 1.66 203 1.85
53 0.860 0.158 0.787- 135 1.64 133 1.64 136 1.65 212 1.85
54 0.697 0.312 0.986- 139 1.66 146 1.66 181 1.86 204 1.87
55 0.981 0.426 0.281- 83 1.64 140 1.64 143 1.64 129 1.64
56 0.760 0.579 0.131- 239 1.47 110 1.65 142 1.67 147 1.68
57 0.905 0.590 0.249- 141 1.65 140 1.66 142 1.67 179 1.88
58 0.834 0.399 0.368- 241 1.49 242 1.49 143 1.67 213 1.86
59 0.804 0.315 0.845- 223 1.50 135 1.63 146 1.65 180 1.88
60 0.722 0.570 0.675- 145 1.65 116 1.72 205 1.85 183 2.01
61 0.830 0.430 0.706- 145 1.66 144 1.66 180 1.89 206 1.91
62 0.728 0.718 0.007- 149 1.65 147 1.69 156 1.72 185 1.93
63 0.878 0.728 0.380- 90 1.66 148 1.71 151 1.74 179 1.90
64 0.736 0.866 0.122- 149 1.67 150 1.67 175 1.87 177 1.91
65 0.886 0.815 0.210- 150 1.67 148 1.74 207 1.85 182 2.00
66 0.746 0.711 0.522- 245 1.49 153 1.66 151 1.71 183 2.01
67 0.903 0.716 0.886- 243 1.48 152 1.66 95 1.67 185 1.94
68 0.737 0.837 0.655- 237 1.48 153 1.65 155 1.68 125 1.68
69 0.894 0.851 0.759- 152 1.64 154 1.67 155 1.69 184 1.91
70 0.052 0.974 0.055- 1 1.65 18 1.71
71 0.251 0.123 0.362- 2 1.68 4 1.73
72 0.029 0.120 0.030- 1 1.65 3 1.65
73 0.306 0.255 0.327- 10 1.67 4 1.69
74 0.961 0.105 0.504- 47 1.68 5 1.70
75 0.235 0.148 0.860- 6 1.68 8 1.68
76 0.051 0.224 0.487- 5 1.65 7 1.66
77 0.303 0.180 0.722- 30 1.65 8 1.68
78 0.139 0.055 0.951- 1 1.71 6 1.73
79 0.982 0.015 0.930- 1 1.68 51 1.69
80 0.276 0.463 0.135- 395 0.98 12 1.68
81 0.171 0.551 0.079- 12 1.64 11 1.66
82 0.208 0.384 0.350- 10 1.67 13 1.68
83 0.062 0.440 0.323- 55 1.64 13 1.65
84 0.161 0.516 0.399- 390 0.97 13 1.66
85 0.221 0.621 0.855- 21 1.65 15 1.67
86 0.206 0.497 0.769- 391 0.97 15 1.66
87 0.179 0.372 0.928- 9 1.65 14 1.65
88 0.069 0.654 0.034- 11 1.65 16 1.66
89 0.102 0.760 0.445- 20 1.63 17 1.65
90 0.953 0.754 0.430- 20 1.65 63 1.66
91 0.028 0.654 0.517- 215 1.43 20 1.64
92 0.020 0.797 0.566- 20 1.64 22 1.65
93 0.317 0.849 0.684- 44 1.68 23 1.72
94 0.150 0.726 0.932- 16 1.68 21 1.70
95 0.990 0.712 0.922- 67 1.67 16 1.67
96 0.409 0.975 0.049- 24 1.62 41 1.66
97 0.535 0.140 0.362- 27 1.69 25 1.69
98 0.430 0.119 0.092- 24 1.65 26 1.65
99 0.481 0.195 0.216- 26 1.67 27 1.69
100 0.302 0.042 0.490- 28 1.69 2 1.70
101 0.384 0.957 0.601- 44 1.69 28 1.69
102 0.601 0.145 0.893- 29 1.65 31 1.65
103 0.368 0.107 0.605- 28 1.65 30 1.65
104 0.579 0.295 0.856- 31 1.63 36 1.65
105 0.638 0.198 0.757- 31 1.64 52 1.66
106 0.499 0.066 0.972- 29 1.68 24 1.69
107 0.433 0.268 0.087- 26 1.69 32 1.71
108 0.423 0.419 0.070- 396 0.98 32 1.64
109 0.589 0.495 0.291- 34 1.66 40 1.67
110 0.687 0.561 0.187- 34 1.64 56 1.65
111 0.629 0.642 0.295- 216 1.43 34 1.64
112 0.401 0.367 0.510- 35 1.68 33 1.69
113 0.269 0.305 0.461- 35 1.65 10 1.66
114 0.323 0.255 0.589- 35 1.66 30 1.67
115 0.563 0.444 0.835- 36 1.69 38 1.72
116 0.645 0.535 0.723- 38 1.68 60 1.72
117 0.499 0.534 0.735- 38 1.64 37 1.65
118 0.485 0.354 0.954- 32 1.69 36 1.69
119 0.400 0.674 0.043- 397 0.98 39 1.65
120 0.478 0.869 0.131- 41 1.65 42 1.68
121 0.491 0.438 0.400- 33 1.66 40 1.66
122 0.255 0.759 0.476- 214 1.43 17 1.67
123 0.384 0.503 0.636- 393 0.97 37 1.65
124 0.403 0.810 0.565- 394 0.98 44 1.65
125 0.648 0.827 0.685- 68 1.68 45 1.73
126 0.479 0.856 0.685- 44 1.72 45 1.77
127 0.482 0.707 0.924- 39 1.69 43 1.70
128 0.316 0.711 0.923- 21 1.69 39 1.70
129 0.001 0.369 0.210- 49 1.64 55 1.64
130 0.014 0.246 0.118- 49 1.63 3 1.65
131 0.883 0.316 0.137- 49 1.63 48 1.65
132 0.798 0.113 0.519- 50 1.67 47 1.67
133 0.887 0.100 0.854- 51 1.64 53 1.64
134 0.711 0.169 0.628- 52 1.64 50 1.66
135 0.857 0.242 0.825- 59 1.63 53 1.64
136 0.775 0.133 0.760- 52 1.64 53 1.65
137 0.820 0.992 0.933- 51 1.68 46 1.69
138 0.660 0.028 0.965- 29 1.68 46 1.69
139 0.765 0.327 0.048- 48 1.65 54 1.66
140 0.938 0.502 0.253- 55 1.64 57 1.66
141 0.979 0.639 0.224- 369 0.97 57 1.65
142 0.834 0.593 0.188- 56 1.67 57 1.67
143 0.922 0.383 0.339- 55 1.64 58 1.67
144 0.886 0.472 0.769- 392 0.98 61 1.66
145 0.779 0.497 0.665- 60 1.65 61 1.66
146 0.737 0.289 0.905- 59 1.65 54 1.66
147 0.740 0.646 0.068- 56 1.68 62 1.69
148 0.878 0.785 0.303- 63 1.71 65 1.74
149 0.731 0.794 0.061- 62 1.65 64 1.67
150 0.802 0.851 0.188- 64 1.67 65 1.67
151 0.810 0.723 0.451- 66 1.71 63 1.74
152 0.903 0.786 0.824- 69 1.64 67 1.66
153 0.760 0.771 0.593- 68 1.65 66 1.66
154 0.967 0.836 0.701- 22 1.67 69 1.67
155 0.808 0.839 0.718- 68 1.68 69 1.69
156 0.645 0.714 0.956- 62 1.72 43 1.76
157 0.935 0.330 0.642- 206 1.44 188 1.44
158 0.319 0.183 0.192- 274 1.10 246 1.10 4 1.95 26 1.96
159 0.139 0.091 0.491- 247 1.10 275 1.11 2 1.95 5 1.97
160 0.284 0.308 0.818- 276 1.11 248 1.11 14 1.90 8 1.90
161 0.080 0.506 0.955- 277 1.10 249 1.10 11 1.85 9 1.91
162 0.097 0.387 0.476- 278 1.11 250 1.11 13 1.89 7 1.91
163 0.297 0.473 0.898- 251 1.11 279 1.11 15 1.89 14 1.91
164 0.351 0.577 0.772- 252 1.10 280 1.10 37 1.85 15 1.86
165 0.039 0.822 0.018- 281 1.10 253 1.11 16 1.90 18 1.93
166 0.319 0.884 0.145- 282 1.10 254 1.11 41 1.88 19 1.89
167 0.138 0.887 0.158- 255 1.10 283 1.10 18 1.88 19 1.89
168 0.232 0.792 0.812- 284 1.10 256 1.10 21 1.91 23 1.92
169 0.143 0.858 0.673- 285 1.11 257 1.11 22 1.97 23 1.98
170 0.469 0.029 0.485- 286 1.11 258 1.11 28 1.94 25 1.98
171 0.311 0.088 0.989- 259 1.10 287 1.11 6 1.98 24 2.00
172 0.591 0.599 0.864- 260 1.11 288 1.11 38 1.90 43 1.92
173 0.324 0.320 0.982- 289 1.10 261 1.11 32 1.88 14 1.91
174 0.398 0.832 0.988- 290 1.10 262 1.10 39 1.87 41 1.90
175 0.642 0.875 0.169- 291 1.10 263 1.11 64 1.87 42 1.88
176 0.570 0.788 0.818- 292 1.10 264 1.10 45 1.96 43 1.97
177 0.765 0.960 0.079- 265 1.11 293 1.11 46 1.88 64 1.91
178 0.622 0.106 0.512- 266 1.11 294 1.11 25 1.92 50 1.93
179 0.876 0.627 0.345- 295 1.10 267 1.11 57 1.88 63 1.90
180 0.768 0.359 0.756- 296 1.10 268 1.10 59 1.88 61 1.89
181 0.639 0.398 0.969- 297 1.10 269 1.10 54 1.86 36 1.87
182 0.965 0.891 0.182- 270 1.10 298 1.11 65 2.00 18 2.02
183 0.720 0.611 0.569- 271 1.10 299 1.11 66 2.01 60 2.01
184 0.902 0.952 0.794- 300 1.11 272 1.11 69 1.91 51 1.91
185 0.807 0.737 0.934- 301 1.11 273 1.11 62 1.93 67 1.94
186 0.383 0.084 0.310- 304 1.09 302 1.09 303 1.11 4 1.88
187 0.023 0.114 0.360- 305 1.10 307 1.10 306 1.10 5 1.88
188 0.011 0.328 0.612- 308 1.11 309 1.11 157 1.44 7 1.93
189 0.020 0.344 0.928- 310 1.10 312 1.10 311 1.10 9 1.86
190 0.149 0.245 0.351- 314 1.09 315 1.09 313 1.10 10 1.85
191 0.201 0.831 0.340- 318 1.10 316 1.10 317 1.10 17 1.85
192 0.219 0.892 0.005- 321 1.09 319 1.09 320 1.10 19 1.89
193 0.235 0.710 0.652- 323 1.10 324 1.10 322 1.10 23 1.86
194 0.455 0.224 0.670- 325 1.10 327 1.10 326 1.10 30 1.85
195 0.539 0.446 0.552- 329 1.10 330 1.10 328 1.10 33 1.85
196 0.409 0.216 0.459- 333 1.09 331 1.10 332 1.10 35 1.84
197 0.429 0.482 0.260- 335 1.10 334 1.10 336 1.10 40 1.86
198 0.561 0.733 0.125- 338 1.09 339 1.10 337 1.10 42 1.87
199 0.539 0.712 0.654- 342 1.10 340 1.10 341 1.10 45 1.85
200 0.872 0.971 0.503- 344 1.10 343 1.10 345 1.10 47 1.86
201 0.772 0.201 0.157- 346 1.10 348 1.10 347 1.10 48 1.87
202 0.718 0.251 0.490- 350 1.10 351 1.10 349 1.10 50 1.86
203 0.651 0.043 0.711- 354 1.10 353 1.10 352 1.10 52 1.85
204 0.636 0.238 0.029- 357 1.09 355 1.10 356 1.10 54 1.87
205 0.762 0.642 0.741- 359 1.10 360 1.10 358 1.10 60 1.85
206 0.892 0.397 0.625- 362 1.11 361 1.11 157 1.44 61 1.91
207 0.902 0.746 0.132- 363 1.09 365 1.09 364 1.11 65 1.85
208 0.159 0.212 0.065- 366 1.10 368 1.10 367 1.10 3 1.85
209 0.224 0.748 0.112- 222 1.10 370 1.10 371 1.10 19 1.88
210 0.595 0.081 0.224- 374 1.10 372 1.10 373 1.10 27 1.86
211 0.580 0.871 0.009- 377 1.09 376 1.09 375 1.10 42 1.88
212 0.928 0.155 0.709- 378 1.10 380 1.10 379 1.10 53 1.85
213 0.763 0.354 0.305- 382 1.10 383 1.10 381 1.10 58 1.86
214 0.281 0.689 0.443- 384 1.10 386 1.10 385 1.10 122 1.43
215 0.980 0.621 0.572- 387 1.10 389 1.10 388 1.10 91 1.43
216 0.574 0.669 0.348- 399 1.10 398 1.11 400 1.11 111 1.43
217 0.075 0.126 0.166- 3 1.50
218 0.026 0.931 0.613- 22 1.49
219 0.170 0.219 0.757- 8 1.49
220 0.107 0.386 0.051- 9 1.50
221 0.260 0.612 0.261- 402 0.75
222 0.267 0.722 0.076- 209 1.10
223 0.853 0.371 0.886- 59 1.50
224 0.179 0.874 0.491- 17 1.48
225 0.211 0.990 0.394- 2 1.48
226 0.241 0.005 0.866- 6 1.48
227 0.603 0.231 0.277- 27 1.49
228 0.862 0.221 0.030- 48 1.49
229 0.501 0.188 0.806- 31 1.47
230 0.546 0.585 0.189- 34 1.48
231 0.405 0.428 0.758- 37 1.50
232 0.533 0.364 0.284- 40 1.49
233 0.588 0.011 0.394- 25 1.49
234 0.565 0.007 0.862- 29 1.47
235 0.946 0.240 0.244- 49 1.49
236 0.772 0.099 0.012- 46 1.49
237 0.738 0.911 0.617- 68 1.48
238 0.951 0.326 0.467- 7 1.48
239 0.776 0.510 0.087- 56 1.47
240 0.529 0.317 0.466- 33 1.49
241 0.830 0.367 0.446- 58 1.49
242 0.820 0.482 0.374- 58 1.49
243 0.896 0.642 0.846- 67 1.48
244 0.866 0.089 0.397- 47 1.49
245 0.674 0.734 0.484- 66 1.49
246 0.284 0.232 0.179- 158 1.10
247 0.159 0.127 0.538- 159 1.10
248 0.268 0.341 0.767- 160 1.11
249 0.119 0.530 0.912- 161 1.10
250 0.073 0.437 0.503- 162 1.11
251 0.360 0.476 0.899- 163 1.11
252 0.386 0.608 0.814- 164 1.10
253 0.058 0.860 0.972- 165 1.11
254 0.333 0.847 0.193- 166 1.11
255 0.145 0.944 0.182- 167 1.10
256 0.280 0.826 0.830- 168 1.10
257 0.162 0.888 0.621- 169 1.11
258 0.504 0.993 0.522- 170 1.11
259 0.311 0.151 0.992- 171 1.10
260 0.653 0.595 0.874- 172 1.11
261 0.288 0.322 0.033- 173 1.11
262 0.443 0.858 0.954- 174 1.10
263 0.643 0.845 0.223- 175 1.11
264 0.623 0.819 0.828- 176 1.10
265 0.827 0.960 0.082- 177 1.11
266 0.586 0.138 0.552- 178 1.11
267 0.909 0.594 0.386- 179 1.11
268 0.716 0.391 0.770- 180 1.10
269 0.674 0.444 0.946- 181 1.10
270 0.998 0.906 0.233- 182 1.10
271 0.751 0.566 0.539- 183 1.10
272 0.857 0.981 0.762- 184 1.11
273 0.776 0.732 0.880- 185 1.11
274 0.295 0.135 0.160- 158 1.10
275 0.127 0.035 0.518- 159 1.11
276 0.347 0.303 0.814- 160 1.11
277 0.023 0.512 0.930- 161 1.10
278 0.148 0.375 0.509- 162 1.11
279 0.280 0.495 0.954- 163 1.11
280 0.334 0.619 0.729- 164 1.10
281 0.977 0.820 0.009- 165 1.10
282 0.315 0.942 0.168- 166 1.10
283 0.130 0.848 0.206- 167 1.10
284 0.182 0.825 0.828- 168 1.10
285 0.138 0.905 0.714- 169 1.11
286 0.450 0.987 0.442- 170 1.11
287 0.288 0.070 0.044- 171 1.11
288 0.566 0.572 0.915- 172 1.11
289 0.323 0.259 0.966- 173 1.10
290 0.346 0.852 0.961- 174 1.10
291 0.633 0.935 0.183- 175 1.10
292 0.526 0.823 0.844- 176 1.10
293 0.749 0.999 0.126- 177 1.11
294 0.627 0.050 0.540- 178 1.11
295 0.817 0.609 0.353- 179 1.10
296 0.750 0.315 0.716- 180 1.10
297 0.614 0.419 0.022- 181 1.10
298 0.932 0.943 0.171- 182 1.11
299 0.662 0.607 0.548- 183 1.11
300 0.955 0.972 0.768- 184 1.11
301 0.811 0.799 0.941- 185 1.11
302 0.402 0.073 0.368- 186 1.09
303 0.346 0.036 0.294- 186 1.11
304 0.431 0.083 0.271- 186 1.09
305 0.073 0.116 0.324- 187 1.10
306 0.999 0.057 0.356- 187 1.10
307 0.981 0.153 0.336- 187 1.10
308 0.039 0.282 0.642- 188 1.11
309 0.041 0.381 0.629- 188 1.11
310 0.967 0.358 0.956- 189 1.10
311 0.014 0.356 0.867- 189 1.10
312 0.030 0.283 0.935- 189 1.10
313 0.151 0.234 0.290- 190 1.10
314 0.144 0.191 0.379- 190 1.09
315 0.097 0.278 0.361- 190 1.09
316 0.159 0.872 0.320- 191 1.10
317 0.257 0.856 0.333- 191 1.10
318 0.197 0.780 0.305- 191 1.10
319 0.165 0.920 0.994- 192 1.09
320 0.264 0.934 0.996- 192 1.10
321 0.226 0.848 0.962- 192 1.09
322 0.195 0.671 0.680- 193 1.10
323 0.217 0.718 0.593- 193 1.10
324 0.291 0.684 0.651- 193 1.10
325 0.491 0.179 0.692- 194 1.10
326 0.481 0.244 0.617- 194 1.10
327 0.455 0.271 0.710- 194 1.10
328 0.542 0.417 0.607- 195 1.10
329 0.512 0.502 0.561- 195 1.10
330 0.597 0.456 0.532- 195 1.10
331 0.431 0.236 0.405- 196 1.10
332 0.457 0.202 0.495- 196 1.10
333 0.377 0.164 0.449- 196 1.09
334 0.414 0.537 0.284- 197 1.10
335 0.440 0.490 0.199- 197 1.10
336 0.380 0.445 0.267- 197 1.10
337 0.538 0.726 0.183- 198 1.10
338 0.523 0.702 0.087- 198 1.09
339 0.617 0.706 0.124- 198 1.10
340 0.484 0.687 0.669- 199 1.10
341 0.538 0.725 0.593- 199 1.10
342 0.583 0.669 0.664- 199 1.10
343 0.817 0.947 0.486- 200 1.10
344 0.917 0.941 0.473- 200 1.10
345 0.879 0.962 0.564- 200 1.10
346 0.741 0.156 0.128- 201 1.10
347 0.815 0.174 0.194- 201 1.10
348 0.733 0.232 0.193- 201 1.10
349 0.665 0.281 0.502- 202 1.10
350 0.765 0.285 0.511- 202 1.10
351 0.723 0.246 0.428- 202 1.10
352 0.650 0.017 0.767- 203 1.10
353 0.593 0.044 0.690- 203 1.10
354 0.684 0.005 0.674- 203 1.10
355 0.663 0.182 0.028- 204 1.10
356 0.627 0.255 0.088- 204 1.10
357 0.580 0.233 0.003- 204 1.09
358 0.776 0.616 0.795- 205 1.10
359 0.814 0.667 0.718- 205 1.10
360 0.721 0.688 0.751- 205 1.10
361 0.931 0.445 0.615- 206 1.11
362 0.860 0.389 0.572- 206 1.11
363 0.866 0.696 0.131- 207 1.09
364 0.888 0.781 0.083- 207 1.11
365 0.961 0.729 0.128- 207 1.09
366 0.203 0.169 0.064- 208 1.10
367 0.155 0.236 0.008- 208 1.10
368 0.177 0.257 0.104- 208 1.10
369 0.009 0.618 0.183- 141 0.97
370 0.169 0.722 0.099- 209 1.10
371 0.238 0.733 0.171- 209 1.10
372 0.610 0.096 0.165- 210 1.10
373 0.647 0.062 0.253- 210 1.10
374 0.556 0.034 0.222- 210 1.10
375 0.554 0.928 0.004- 211 1.10
376 0.639 0.876 0.992- 211 1.09
377 0.552 0.835 0.967- 211 1.09
378 0.930 0.099 0.682- 212 1.10
379 0.914 0.197 0.665- 212 1.10
380 0.985 0.168 0.730- 212 1.10
381 0.768 0.377 0.247- 213 1.10
382 0.770 0.293 0.302- 213 1.10
383 0.706 0.367 0.325- 213 1.10
384 0.233 0.653 0.427- 214 1.10
385 0.316 0.700 0.393- 214 1.10
386 0.315 0.660 0.486- 214 1.10
387 0.975 0.656 0.623- 215 1.10
388 0.923 0.610 0.549- 215 1.10
389 0.006 0.567 0.589- 215 1.10
390 0.211 0.519 0.420- 84 0.97
391 0.184 0.523 0.726- 86 0.97
392 0.887 0.448 0.819- 144 0.98
393 0.390 0.457 0.607- 123 0.97
394 0.356 0.801 0.537- 124 0.98
395 0.231 0.433 0.149- 80 0.98
396 0.380 0.427 0.104- 108 0.98
397 0.361 0.636 0.052- 119 0.98
398 0.521 0.685 0.320- 216 1.11
399 0.598 0.719 0.375- 216 1.10
400 0.562 0.626 0.392- 216 1.11
401 0.031 0.537 0.101- 11 1.49
402 0.228 0.594 0.283- 221 0.75
LATTYP: Found a base centered orthorhombic cell.
ALAT = 24.9831078842
B/A-ratio = 1.0050125313
C/A-ratio = 0.7088789786
Lattice vectors:
A1 = ( 0.0000000000, 17.7100000000, -0.0442750000)
A2 = ( 0.0000000000, -0.0442750000, 17.7100000000)
A3 = ( 17.7100000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5554.6023
direct lattice vectors reciprocal lattice vectors
17.710000000 0.000000000 0.000000000 0.056465274 0.000000000 0.000000000
0.000000000 17.710000000 -0.044275000 0.000000000 0.056465627 0.000141164
0.000000000 -0.044275000 17.710000000 0.000000000 0.000141164 0.056465627
length of vectors
17.710000000 17.710055344 17.710055344 0.056465274 0.056465803 0.056465803
position of ions in fractional coordinates (direct lattice)
0.051653390 0.039492100 0.989136370
0.228142000 0.062958250 0.432191780
0.067461870 0.173050520 0.097081360
0.314021010 0.163737690 0.300457730
0.041517790 0.134671440 0.462180030
0.228775430 0.071344600 0.915137370
0.024204470 0.312536010 0.504712140
0.246066680 0.211108910 0.790962160
0.099631550 0.400648370 0.967528030
0.236141230 0.297204410 0.374095330
0.085578760 0.562887670 0.042463320
0.262209140 0.546755750 0.093493520
0.131656820 0.428700320 0.383874770
0.269175250 0.369225350 0.904364570
0.266110420 0.543336820 0.823504360
0.066001390 0.727055620 0.975859830
0.182385460 0.807368260 0.440639130
0.046757150 0.890299920 0.103068200
0.224715970 0.853753700 0.104491150
0.023684520 0.742791250 0.489887100
0.230380630 0.709657360 0.881406730
0.036768360 0.851524610 0.639560110
0.234310500 0.802022480 0.703762790
0.416645480 0.061685990 0.019977330
0.553308320 0.078096000 0.432500310
0.418765690 0.194828050 0.145843270
0.552491610 0.164277180 0.271672300
0.378068650 0.035255750 0.546447330
0.580611040 0.060114010 0.924842150
0.358648100 0.189367420 0.647630580
0.579055070 0.207173180 0.827713620
0.420427810 0.338914070 0.022382540
0.488954080 0.389050420 0.479513470
0.611033200 0.569962460 0.238702630
0.349181050 0.287574450 0.505834210
0.561648090 0.374989400 0.901215110
0.411063000 0.505584360 0.725254960
0.575564170 0.526585600 0.786611350
0.399481250 0.728096680 0.967555200
0.512828990 0.442082610 0.308570330
0.402732330 0.887143150 0.079980340
0.564520350 0.836640940 0.107735440
0.571911740 0.702842930 0.890183590
0.396354870 0.869587140 0.636609930
0.557340110 0.798990860 0.708976130
0.751252290 0.020365310 0.992639040
0.874608620 0.073797860 0.479786650
0.821434830 0.265256650 0.089200910
0.961104300 0.291123280 0.179355310
0.716178020 0.156263230 0.534661470
0.898227440 0.012673700 0.883828460
0.694883130 0.137879190 0.713337800
0.859938700 0.157562100 0.787493580
0.697000700 0.312325230 0.986122910
0.981061030 0.425529330 0.281421840
0.759719700 0.579001260 0.131321010
0.905179250 0.589615520 0.249322770
0.834218040 0.398685870 0.368259240
0.803998110 0.314858950 0.844981720
0.722155540 0.570436320 0.675231820
0.829967370 0.430040950 0.706182520
0.728060500 0.718352030 0.006571030
0.878239180 0.727587820 0.380384120
0.736028830 0.865777840 0.122261600
0.886192370 0.815207320 0.209760050
0.745717790 0.711175100 0.521810680
0.903203660 0.715781400 0.885519810
0.737231030 0.836670300 0.654673110
0.893507130 0.850522600 0.758927780
0.052149710 0.974009480 0.055406570
0.250656290 0.122736030 0.362034310
0.029176300 0.119982630 0.030169220
0.306260510 0.254983470 0.327128150
0.960848300 0.105320900 0.504363680
0.235432500 0.148055400 0.860469300
0.050557140 0.224250790 0.487482500
0.303250280 0.179919700 0.722231090
0.138977960 0.055356780 0.950806490
0.981792720 0.014764140 0.930216680
0.275536270 0.462754140 0.134631120
0.171018080 0.551084530 0.079175680
0.208282280 0.384074080 0.350044930
0.062295240 0.440002410 0.322956930
0.160774910 0.516311490 0.399255290
0.221275560 0.620666120 0.854644710
0.205742410 0.496521060 0.769097090
0.178729170 0.371537310 0.927644870
0.068597660 0.654083000 0.033911700
0.102286220 0.760482680 0.444930570
0.953296210 0.754441370 0.430239320
0.028070390 0.654362330 0.516914490
0.020234340 0.796581840 0.565551940
0.316998150 0.849436630 0.684344080
0.150398720 0.726125780 0.932046400
0.989901730 0.712316440 0.922084100
0.408571330 0.975464750 0.049293330
0.535489750 0.140106770 0.362225690
0.430198230 0.118967960 0.092487210
0.481397920 0.194597040 0.216190050
0.302020810 0.042498920 0.489505640
0.384117170 0.957030610 0.600797960
0.601393490 0.145013640 0.893280430
0.368455920 0.106898370 0.605190720
0.578536370 0.295284190 0.855615930
0.638058900 0.198396470 0.756763440
0.498605060 0.066157970 0.971722440
0.432769700 0.268217170 0.086997740
0.422660240 0.418852920 0.069933110
0.588779960 0.495195110 0.290630180
0.687077240 0.561099890 0.186615390
0.628823510 0.641548330 0.295365840
0.401473860 0.366706950 0.510141580
0.269304670 0.305266260 0.461147750
0.323231330 0.254567200 0.589434960
0.562891400 0.443639420 0.834905160
0.645261310 0.535028410 0.722597300
0.499316770 0.533776190 0.735063780
0.484569970 0.353835890 0.953733740
0.400420170 0.673804200 0.042685200
0.478282100 0.868619950 0.130756370
0.491051940 0.437537940 0.399781890
0.254971050 0.758871680 0.476048350
0.383665000 0.503286030 0.636055100
0.403000050 0.809940470 0.565303840
0.647808200 0.827031230 0.685257150
0.479435830 0.856248940 0.684664740
0.482123140 0.707440020 0.923833920
0.316043370 0.711313030 0.923441580
0.000632440 0.369013790 0.210340030
0.013589090 0.245860000 0.118363120
0.883052160 0.315993040 0.137366030
0.798474010 0.113368020 0.518714860
0.886711750 0.099556180 0.854488800
0.710611240 0.169140340 0.627578960
0.857149630 0.242161120 0.824956280
0.774644350 0.133393610 0.759644850
0.820067160 0.991739720 0.932974260
0.660093750 0.027819930 0.964890780
0.765305770 0.327207340 0.048402910
0.937692120 0.501655220 0.252578590
0.979311100 0.639354290 0.223534820
0.833685060 0.593369260 0.187622370
0.922226390 0.383458540 0.338815410
0.885956090 0.471864650 0.769084240
0.778707630 0.496905700 0.665441240
0.737373350 0.289173860 0.904737730
0.739953540 0.646319750 0.067749540
0.877518030 0.784834520 0.302678810
0.730792800 0.794472510 0.060820010
0.801592490 0.850831130 0.188033940
0.810050190 0.723434150 0.450716260
0.903257190 0.786138510 0.824161880
0.759991050 0.770959240 0.592718470
0.966713490 0.836456990 0.700723930
0.808247470 0.838691120 0.717704520
0.645439450 0.714119200 0.955880530
0.935287310 0.330055090 0.642298610
0.319235120 0.182909820 0.192176490
0.139141580 0.090664080 0.491448240
0.284441240 0.307869960 0.817723340
0.080043340 0.505664480 0.954659290
0.096836400 0.386714270 0.475540560
0.297284240 0.473222840 0.897728440
0.351146170 0.577406970 0.772090910
0.038958170 0.822095900 0.018159870
0.318919690 0.884157200 0.145174600
0.137856240 0.886632820 0.157611250
0.231569750 0.791522710 0.811512190
0.142973770 0.858065860 0.672634070
0.468507530 0.028742180 0.485273760
0.311294640 0.088330660 0.988739670
0.591050280 0.599137290 0.864273000
0.324216570 0.319531140 0.982410330
0.398386660 0.831905670 0.987963390
0.641785690 0.875438360 0.169257350
0.570176350 0.787578920 0.818153140
0.764851200 0.959946600 0.078889520
0.621961800 0.106081170 0.512000810
0.876089870 0.626607720 0.344522800
0.767521550 0.359468390 0.755988350
0.639013580 0.398395500 0.968898320
0.964865370 0.891052100 0.182491750
0.720271020 0.611389680 0.569303990
0.901842610 0.952109620 0.794357930
0.807150540 0.737294800 0.934237630
0.383176320 0.084044380 0.310393020
0.022746290 0.114194610 0.359782400
0.010975600 0.328375040 0.612039940
0.020369760 0.344237090 0.927666930
0.148639050 0.244798840 0.350869890
0.200744880 0.831089600 0.340406090
0.219338430 0.891820880 0.004885540
0.235214680 0.710067400 0.652002520
0.455180300 0.223678230 0.669544240
0.538569080 0.446253610 0.551880980
0.408599610 0.216148480 0.458805500
0.428946490 0.482030400 0.260046590
0.560893610 0.732941280 0.125224950
0.539358010 0.711581100 0.653879230
0.871552340 0.971336430 0.502684870
0.772376360 0.200942320 0.156986750
0.717664220 0.250854530 0.489794000
0.651397330 0.042619370 0.710842860
0.635966910 0.238034890 0.029196060
0.761899580 0.642057530 0.740838560
0.892492930 0.396642980 0.624971090
0.902082270 0.745988700 0.132456690
0.159111170 0.212230950 0.065097660
0.224219040 0.747937460 0.112366560
0.595439170 0.081221900 0.223546320
0.579696550 0.871368390 0.008637600
0.928164720 0.154826150 0.708589720
0.763290660 0.354449910 0.304529940
0.280818800 0.689187910 0.443445730
0.980329800 0.620720020 0.572240880
0.574161750 0.668943720 0.348017700
0.075394120 0.125653640 0.166466300
0.025600500 0.930677070 0.612875160
0.169662750 0.219210620 0.756921950
0.107224520 0.386116590 0.050676380
0.259733200 0.611659180 0.261279160
0.267216230 0.721903060 0.076140960
0.852827160 0.370803120 0.885746380
0.178660240 0.874402500 0.491145630
0.210702390 0.990209870 0.393983330
0.241172950 0.004544180 0.866126070
0.603342260 0.230844860 0.277359550
0.861898130 0.221309110 0.029922800
0.501134620 0.188065600 0.805836280
0.545915160 0.584532900 0.188511500
0.405244850 0.428026550 0.757895460
0.533085330 0.364294700 0.283992680
0.587680190 0.011313380 0.393679400
0.564855110 0.007141490 0.862318240
0.945794050 0.240188060 0.244026890
0.771864470 0.099418170 0.011989150
0.738456710 0.911029240 0.616836280
0.950705340 0.325971370 0.466757410
0.775687860 0.510471260 0.086740890
0.529488110 0.316502160 0.465892030
0.829747210 0.367156520 0.445929990
0.819900190 0.481515230 0.373566400
0.896445460 0.642251700 0.846012760
0.866111050 0.088531950 0.397224400
0.673995110 0.733628100 0.484097590
0.284045780 0.232423690 0.179058130
0.158984060 0.126833250 0.538346450
0.267776350 0.341228880 0.767462290
0.118892420 0.529796750 0.912349330
0.072651630 0.437493340 0.503247680
0.359590840 0.476328620 0.899021440
0.386084850 0.608170910 0.813518320
0.057961510 0.860004290 0.972210250
0.333028540 0.846969300 0.193062480
0.145401980 0.943741000 0.181536880
0.280332090 0.825589860 0.830397590
0.162481010 0.888033460 0.620997080
0.504466820 0.993363760 0.522497560
0.311083870 0.150624780 0.992370120
0.652629810 0.594688320 0.873840550
0.287962230 0.321748670 0.033238350
0.443471630 0.858049480 0.954018180
0.642790930 0.844604970 0.223337760
0.623180470 0.818924950 0.828067300
0.827326700 0.959573350 0.081552500
0.586126740 0.138405290 0.552004630
0.908735020 0.593845490 0.386463370
0.715506710 0.390884150 0.770171550
0.674384280 0.444125020 0.946080060
0.998324910 0.906015580 0.233039480
0.750628640 0.566165360 0.538719310
0.857083080 0.981154550 0.761567230
0.776299140 0.731665550 0.879906520
0.295084270 0.135364860 0.159930380
0.127357410 0.035295340 0.518330130
0.346678650 0.302879690 0.813795610
0.022878460 0.511563620 0.930433880
0.148365440 0.374510230 0.508837230
0.280191330 0.495329330 0.953812530
0.333973950 0.618648790 0.728879620
0.977276130 0.819707860 0.009305480
0.315121680 0.941915960 0.168402490
0.129734280 0.848323580 0.205875580
0.181640480 0.824764300 0.828456370
0.137620170 0.904710290 0.714230130
0.449662500 0.987231180 0.442311070
0.287875010 0.070121500 0.043969280
0.566494500 0.571921060 0.914982960
0.323402560 0.259495410 0.965602040
0.346085500 0.852413170 0.961395710
0.632790560 0.935476500 0.182554340
0.525844600 0.823101400 0.843970850
0.748508510 0.998507570 0.125529390
0.626519100 0.049928220 0.539527980
0.816924750 0.609135180 0.353265930
0.749678690 0.314935780 0.716275520
0.614334130 0.418504040 0.022331310
0.931661910 0.942710530 0.170640060
0.661665360 0.606960340 0.547816260
0.954813290 0.971980170 0.767741070
0.810652930 0.799414960 0.941015430
0.402410670 0.072735230 0.367798020
0.346122730 0.036438560 0.294062530
0.430667480 0.083492590 0.271240470
0.073273100 0.115925250 0.324115100
0.998980880 0.056823850 0.355868160
0.980648270 0.152916640 0.335619300
0.039462710 0.281846280 0.642159290
0.040753810 0.380887250 0.628848880
0.966974010 0.358423480 0.956084010
0.013602730 0.355639450 0.866918010
0.029523420 0.283253900 0.934703220
0.151399000 0.233663740 0.289621370
0.144254890 0.190629340 0.379004740
0.097326080 0.277701100 0.361090930
0.159041990 0.872308720 0.320220290
0.257144990 0.856014310 0.333052090
0.196502190 0.780375250 0.304764780
0.165414980 0.919772280 0.993831370
0.263762970 0.934121140 0.995590930
0.226167070 0.847720680 0.962072200
0.195253900 0.671165480 0.679548590
0.217452920 0.717603460 0.593143750
0.291391970 0.683794920 0.651164430
0.491427480 0.178861010 0.691776190
0.481106180 0.244261660 0.616912660
0.455266720 0.270880520 0.709813860
0.542229330 0.417052700 0.606563720
0.512107220 0.501577230 0.561292810
0.596663390 0.455907620 0.531851350
0.431281120 0.236023660 0.404847980
0.456932190 0.201788280 0.494918990
0.376580870 0.164175120 0.448987900
0.413989340 0.537314850 0.284241940
0.439863360 0.489749550 0.199477670
0.379854130 0.444582420 0.266834690
0.538468200 0.726048200 0.182831370
0.523136400 0.701886480 0.087233720
0.616860130 0.706462730 0.124009660
0.484302130 0.687112890 0.668707190
0.538149140 0.724702090 0.593192650
0.582750090 0.668603340 0.664487600
0.817162900 0.946502800 0.485858340
0.916800400 0.940598060 0.473212010
0.879003770 0.961813920 0.563622360
0.741120070 0.156194910 0.127692410
0.814610970 0.173567820 0.193586610
0.732723120 0.231924450 0.193309140
0.664812530 0.281324260 0.501572360
0.765039410 0.284665190 0.511228940
0.723464230 0.246194430 0.428152230
0.650399490 0.016814000 0.767250600
0.592952400 0.044440600 0.689879690
0.683697020 0.004877840 0.673637280
0.662676500 0.182144460 0.028282620
0.627164220 0.254636480 0.088494610
0.580373590 0.233000970 0.002718350
0.775896390 0.615705340 0.795245590
0.813546140 0.667348390 0.717599670
0.721162600 0.687882770 0.750881080
0.930738040 0.445275490 0.614766710
0.859607030 0.389080190 0.572339510
0.865920850 0.696341410 0.131287990
0.888305310 0.780578210 0.082533530
0.961096590 0.728566550 0.128110640
0.203177980 0.168742440 0.064428140
0.154652260 0.236289470 0.008058660
0.177082830 0.257463230 0.103625050
0.009470660 0.617585690 0.183038410
0.169369310 0.722415520 0.099148780
0.238025280 0.732973840 0.171194960
0.610125180 0.095558580 0.164940090
0.646706120 0.062493610 0.253242220
0.555577790 0.033560220 0.222073150
0.554162640 0.927739790 0.004388390
0.639057450 0.875893850 0.992270040
0.551990180 0.834984640 0.967191280
0.929802640 0.098935650 0.681625070
0.913707330 0.197030270 0.665490420
0.985229880 0.167768110 0.729541790
0.768252840 0.376742680 0.246779510
0.770302100 0.292836170 0.302417800
0.705925360 0.366959940 0.324952810
0.232942880 0.652808010 0.427473110
0.315778910 0.700170130 0.393128010
0.315376280 0.659844190 0.485870380
0.974888300 0.656456960 0.622942660
0.923423650 0.609637010 0.549383340
0.005677280 0.566533250 0.588898870
0.211491200 0.519369430 0.419889530
0.183988970 0.523246740 0.726460700
0.887104900 0.448423560 0.818831140
0.389555520 0.457014630 0.606826600
0.356171880 0.801269110 0.537208630
0.231472250 0.432947290 0.149391140
0.379871470 0.426636920 0.104096040
0.360577560 0.636269560 0.051649450
0.520989980 0.684875230 0.319529560
0.597692160 0.719318220 0.375459560
0.561516490 0.626436390 0.391780030
0.031492290 0.536582430 0.101453150
0.227740430 0.593882750 0.282981270
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
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
----------------------------------------------------------------------------------------
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)
0.056465274 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.056465627 0.000141164 0.000000000 1.000000000 0.000000000
0.000000000 0.000141164 0.056465627 0.000000000 0.000000000 1.000000000
Length of vectors
0.056465274 0.056465803 0.056465803
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= 815
number of dos NEDOS = 301 number of ions NIONS = 402
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 729000
max r-space proj IRMAX = 1496 max aug-charges IRDMAX= 4587
dimension x,y,z NGX = 90 NGY = 90 NGZ = 90
dimension x,y,z NGXF= 180 NGYF= 180 NGZF= 180
support grid NGXF= 180 NGYF= 180 NGZF= 180
ions per type = 69 88 59 186
NGX,Y,Z is equivalent to a cutoff of 8.45, 8.45, 8.45 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.90, 16.90, 16.90 a.u.
SYSTEM = MT from job 862 (LKU-24) GPU test-2
POSCAR = MT from job 862 (LKU-24) GPU test-2
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 28.88 28.88 28.88*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= -0.717E-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 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1226.0000 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. = 13.82 93.24
Fermi-wavevector in a.u.,A,eV,Ry = 0.989359 1.869618 13.317813 0.978832
Thomas-Fermi vector in A = 2.120952
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 202
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 : 5554.60
direct lattice vectors reciprocal lattice vectors
17.710000000 0.000000000 0.000000000 0.056465274 0.000000000 0.000000000
0.000000000 17.710000000 -0.044275000 0.000000000 0.056465627 0.000141164
0.000000000 -0.044275000 17.710000000 0.000000000 0.000141164 0.056465627
length of vectors
17.710000000 17.710055344 17.710055344 0.056465274 0.056465803 0.056465803
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)
0.05165339 0.03949210 0.98913637
0.22814200 0.06295825 0.43219178
0.06746187 0.17305052 0.09708136
0.31402101 0.16373769 0.30045773
0.04151779 0.13467144 0.46218003
0.22877543 0.07134460 0.91513737
0.02420447 0.31253601 0.50471214
0.24606668 0.21110891 0.79096216
0.09963155 0.40064837 0.96752803
0.23614123 0.29720441 0.37409533
0.08557876 0.56288767 0.04246332
0.26220914 0.54675575 0.09349352
0.13165682 0.42870032 0.38387477
0.26917525 0.36922535 0.90436457
0.26611042 0.54333682 0.82350436
0.06600139 0.72705562 0.97585983
0.18238546 0.80736826 0.44063913
0.04675715 0.89029992 0.10306820
0.22471597 0.85375370 0.10449115
0.02368452 0.74279125 0.48988710
0.23038063 0.70965736 0.88140673
0.03676836 0.85152461 0.63956011
0.23431050 0.80202248 0.70376279
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position of ions in cartesian coordinates (Angst):
0.91478154 0.65561108 17.51585660
4.04039482 1.09585532 7.65132895
1.19474972 3.06042643 1.71164907
5.56131209 2.88649172 5.31385691
0.73528006 2.36456818 8.17924575
4.05161287 1.22299516 16.20392404
0.42866116 5.51266661 8.92461447
4.35784090 3.70371895 13.99859301
1.76447475 7.05264533 17.11718270
4.18206118 5.24692703 6.61206957
1.51559984 9.96686057 0.72710355
4.64372387 9.67890491 1.63156263
2.33164228 7.57528661 6.77944147
4.76709368 6.49894021 15.99994908
4.71281554 9.58603443 14.56020598
1.16888462 12.83294884 17.25028720
3.23004650 14.27898259 7.76797276
0.82806913 15.76264824 1.78591979
3.97971983 15.11535168 1.81273832
0.41945285 13.13314329 8.64301346
4.08004096 12.52900756 15.57829311
0.65116766 15.05218432 11.28890830
4.14963895 14.17265902 12.42812947
7.37879145 1.09157439 0.35106737
9.79909035 1.36393121 7.65612279
7.41634037 3.44394755 2.57425830
9.78462641 2.89732057 4.80404306
6.69559579 0.60018538 9.67602127
10.28262152 1.02367173 16.37629293
6.35165785 3.32502316 11.46115333
10.25506529 3.63239000 14.64963562
7.44577652 6.00117719 0.38138936
8.65937676 6.86885248 8.47495835
10.82139797 10.08346661 4.20218849
6.18399640 5.07054770 8.94559150
9.94678767 6.60116098 15.94391694
7.27992573 8.92178835 12.82188059
10.19324145 9.29100376 13.90757243
7.07481294 12.85175370 17.10316611
9.08220141 7.81562107 5.44520734
7.13238956 15.70776406 1.37717356
9.99765540 14.81214106 1.87095236
10.12855692 12.40793541 15.73403301
7.01944475 15.37220234 11.23586089
9.87049335 14.11873821 12.52059194
13.30467806 0.31672055 17.57873572
15.48931866 1.28571755 8.49375417
14.54761084 4.69374590 1.56800388
17.02115715 5.14785233 3.16349306
12.68351273 2.74374967 9.46193608
15.90760796 0.18531972 15.65204090
12.30638023 2.41025742 12.62710784
15.22951438 2.75555851 13.93953524
12.34388240 5.48761923 17.45040854
17.37459084 7.52366448 4.96514048
13.45463589 10.24829808 2.30005981
16.03072452 10.43105209 4.38940103
14.77400149 7.04442208 6.50421932
14.23880653 5.53874044 14.95068588
12.78937461 10.07253134 11.93309946
14.69872212 7.58475899 12.48745237
12.89395145 12.72172352 0.08456791
15.55361588 12.86873879 6.70438881
13.03507058 15.32751241 2.12692062
15.69446687 14.42803451 3.67875718
13.20666206 12.57180785 9.20977987
15.99573682 12.63728220 15.65086461
13.05636154 14.78844536 11.55721720
15.82401127 15.02915372 13.40295410
0.92357136 17.24725476 0.93812608
4.43912290 2.15762602 6.40619349
0.51671227 2.12355664 0.52898466
5.42387363 4.50127365 5.78215014
17.01662339 1.84290244 8.92761769
4.16950958 2.58396386 15.23235615
0.89536695 3.94989820 8.62338637
5.37056246 3.15440111 12.78274666
2.46129967 0.93827162 16.83633202
17.38754907 0.22028758 16.47348372
4.87974734 8.18941503 2.36382870
3.02873020 9.75620152 1.37780203
3.68867918 6.78645372 6.18229083
1.10324870 7.77814376 5.70008612
2.84732366 9.12619946 7.04795149
3.91879017 10.95415759 15.10827782
3.64369808 8.75933620 13.59872599
3.16529360 6.53885428 16.41214083
1.21486456 11.58230849 0.57161668
1.81148896 13.44844896 7.84605002
16.88287588 13.34210782 7.58613547
0.49712661 11.56587048 9.12558373
0.35835016 14.08242457 9.98065620
5.61403724 15.01322338 12.08212485
2.66356133 12.81842121 16.47439253
17.53115964 12.57429888 16.29857160
7.23579825 17.27329826 0.82979617
9.48352347 2.46525335 6.40881374
7.61881065 2.10282770 1.63268118
8.52555716 3.43674176 3.82011000
5.34878855 0.73098301 8.66726324
6.80271508 16.92241177 10.59775934
10.65067871 2.52864157 15.81357594
6.52535434 1.86637531 10.71319473
10.24587911 5.19160061 15.13988441
11.30002312 3.48009578 13.39349652
8.83029561 1.12863464 17.20627527
7.66435139 4.74627426 1.52885466
7.48531285 7.41478892 1.21997067
10.42729309 8.75703775 5.12513572
12.16813792 9.92881666 3.28011586
11.13646436 11.34874360 5.20252447
7.11010206 6.47179357 9.01837143
4.76938571 5.38584815 8.15341099
5.72442685 4.48228788 10.42762218
9.96880669 7.81988870 14.76652825
11.42757780 9.44336015 12.77350980
8.84290000 9.42063138 12.99434660
8.58173417 6.22420705 16.87495845
7.09144121 11.93118249 0.72612221
8.47037599 15.37747008 2.27723716
8.69652986 7.73109657 7.06076528
4.51553730 13.41854041 8.39721723
6.79470715 8.88503425 11.24225283
7.13713089 14.31901690 9.97567089
11.47268322 14.61638332 12.09928732
8.49080855 15.13385520 12.08750212
8.53840081 12.48786001 16.32977682
5.59712808 12.55646839 16.32265700
0.01120051 6.52592142 3.70878385
0.24066278 4.34894007 2.08532540
15.63885375 5.59015486 2.41876180
14.14097472 1.98478153 9.18142080
15.70366509 1.72530746 15.12858880
12.58492506 2.96768936 11.10693469
15.18011995 4.25214850 14.59925404
13.71895144 2.32876756 13.44740429
14.52338940 17.52240301 16.47906487
11.69026031 0.44997042 17.08698399
13.55356519 5.79269895 0.84272843
16.60652745 8.87313103 4.45095604
17.34359958 11.31306747 3.93049425
14.76456241 10.50026261 3.29652075
16.33262937 6.77604969 5.98344328
15.69028235 8.32267175 13.59959008
13.79091213 8.77073754 11.76296386
13.05888203 5.08121180 16.01010203
13.10457719 11.44332316 1.17122855
15.54084431 13.88601824 5.32569318
12.94234049 14.06741535 1.04194711
14.19620300 15.05989411 3.29241053
14.34598886 12.79206333 7.95015492
15.99668483 13.88602324 14.56110061
13.45944150 13.62744553 10.46290988
17.12049591 14.78262874 12.37278667
14.31406269 14.82144337 12.67341400
11.43073266 12.60472942 16.89702656
16.56393826 5.81683787 11.36049519
5.65365398 3.23082430 3.39534731
2.46419738 1.58390199 8.69953418
5.03745436 5.41617229 14.46824941
1.41756755 8.91305040 16.88462773
1.71497264 6.82765516 8.40470154
5.26490389 8.34102957 15.87781873
6.21879867 10.19169311 13.64816532
0.68994919 14.55851436 0.28521300
5.64806771 15.65199641 2.53189611
2.44143401 15.69528900 2.75203957
4.10110027 13.98193749 14.33683622
2.53206547 15.16656551 11.87435851
8.29726836 0.48753851 8.59292573
5.51302807 1.52055954 17.50666872
10.46750046 10.57245572 15.27974803
5.74187545 5.61540027 17.38433970
7.05542775 14.68930734 17.45999901
11.36602457 15.49651949 2.95878764
10.09782316 13.91179894 14.45462205
13.54551475 16.99716145 1.35463176
11.01494348 1.85602868 9.06283760
15.51555160 11.08196897 6.07375573
13.59280665 6.33271380 13.37263822
11.31693050 7.01268633 17.14155029
17.08776570 15.77245287 3.19247756
12.75599976 10.80250530 10.05530438
15.97163262 16.82669117 14.02592429
14.29463606 13.01612754 16.51270470
6.78605263 1.47468332 5.49333932
0.40283680 2.00645718 6.36669034
0.19437788 5.78842389 10.82468853
0.36074845 6.05536641 16.41374023
2.63239758 4.31985269 6.20306728
3.55519182 14.70352534 5.99179536
3.88448360 15.79393148 0.04703754
4.16565198 12.54642624 11.51552640
8.06124311 3.93169738 11.84772514
9.53805841 7.87871690 9.75405428
7.23629909 3.80767597 8.11587543
7.59664234 8.52524482 4.58408321
9.93342583 12.97484573 2.18528289
9.55203036 12.57315078 11.54869591
15.43519194 17.18011180 8.85954313
13.67878534 3.55173790 2.77133862
12.70983334 4.42094810 8.66314516
11.53624671 0.72331648 12.58714008
11.26297398 4.21430525 0.50652323
13.49324156 11.33803823 13.09182380
15.80604979 6.99687658 11.05067664
15.97587700 13.20559536 2.31277933
2.81785882 3.75572793 1.14348303
3.97091920 13.24099739 1.95689685
10.54522770 1.42854234 3.95540923
10.26642590 15.43155176 0.11439206
16.43779719 2.71059831 12.54226901
13.51787759 6.26382484 5.37753197
4.97330095 12.18588433 7.82291008
17.36164076 10.96761559 10.10690361
10.16840459 11.83158480 6.13377598
1.33522987 2.21795567 2.94255486
0.45338486 16.45515586 10.81281336
3.00472730 3.84870736 13.39538218
1.89894625 6.83588111 0.88038338
4.59987497 10.82091594 4.60017271
4.73239943 12.78153205 1.31649414
15.10356900 6.52770683 15.67015108
3.16407285 15.46392280 8.65947494
3.73153933 17.51917319 6.93360323
4.27117294 0.04212970 15.33889151
10.68519142 4.07598238 4.90181697
15.26421588 3.91805951 0.52013433
8.87509412 3.29496337 14.26303391
9.66815748 10.34373131 3.31265847
7.17688629 7.54679438 13.40337772
9.44094119 6.43908536 5.01338121
10.40781616 0.18292980 6.97156127
10.00358400 0.08829665 15.27133984
16.75001263 4.24292625 4.31108190
13.66971976 1.76016497 0.20792611
13.07806833 16.10701741 10.88383470
16.83699157 5.75228728 8.25184135
13.73743200 9.03660556 1.51358005
9.37723443 5.58462588 8.23693472
14.69482309 6.48259842 7.88116427
14.52043236 8.51109507 6.59454186
15.87604910 11.33682039 14.95445029
15.33882670 1.55031372 7.03092437
11.93645340 12.97112023 8.54088693
5.03045076 4.10829575 3.16082892
2.81560770 2.22238157 9.52850009
4.74231916 6.00918407 13.57664925
2.10558476 9.34230618 16.13424988
1.28666037 7.72572576 8.89314640
6.36835378 8.39597569 15.90058025
6.83756269 10.73468829 14.38048268
1.02649834 15.18763137 17.17976684
5.89793544 14.99127846 3.38163696
2.57506907 16.70561556 3.17323401
4.96468131 14.58443057 14.66978833
2.87753869 15.69957793 10.95854061
8.93410738 17.56933861 9.20945061
5.50929534 2.62362767 17.56820591
11.55807394 10.49324086 15.44938632
5.09981109 5.69669732 0.57440576
7.85388257 15.15381714 16.85767183
11.38382737 14.94806574 3.91791684
11.03652612 14.46649818 14.62881398
14.65195586 16.99043329 1.40180966
10.38030457 2.42671768 9.76987410
16.09369720 10.49989296 6.81797377
12.67162383 6.88845895 13.62243175
11.94334560 7.82356641 16.73541423
17.68033416 16.03521810 4.08701535
13.29363321 10.00293673 9.51565201
15.17894135 17.34252869 13.44391503
13.74825777 12.91883903 15.55074998
5.22594242 2.39023075 2.82637375
2.25549973 0.60213140 9.17806390
6.13967889 5.32796851 14.39891025
0.40517753 9.01859675 16.45533454
2.62755194 6.61004740 8.99492590
4.96218845 8.73005238 16.87008920
5.91467865 10.92399893 12.88106740
17.30756026 14.51661420 0.12850749
5.58080495 16.67387563 2.94070477
2.29759410 15.01469546 3.60849700
3.21685290 14.56989585 14.63544587
2.43725321 15.99079670 12.60895955
7.96352288 17.46428088 7.78961939
5.09826643 1.23990503 0.77559132
10.03261759 10.08821110 16.17902642
5.72745934 4.55291168 17.08932297
6.12917421 15.05367145 16.98857743
11.20672082 16.55920622 3.19161914
9.31270787 14.53975898 14.91028094
13.25608571 17.67801125 2.17891657
11.09565326 0.86034117 9.55282995
14.46773732 10.77214319 6.22937016
13.27680960 5.54579957 12.67129568
10.87985744 7.41071783 0.37695823
16.49973243 16.68784840 2.98029695
11.71809353 10.72501306 9.67495280
16.90974337 17.17977707 13.55365993
14.35666339 14.11597548 16.62998917
7.12669297 1.27185667 6.51048258
6.12983355 0.63230728 5.20623409
7.62712107 1.46664460 4.79997209
1.29766660 2.03868598 5.73494583
17.69195138 0.99059432 6.29990924
17.36728086 2.69329415 5.93704742
0.69888459 4.96306602 11.36016228
0.72174998 6.71767091 11.12004988
17.12510972 6.30534921 16.91637862
0.24090435 6.25999186 15.33737202
0.52285977 4.97504258 16.54105296
2.68127629 4.12536185 5.11884900
2.55475410 3.35926518 6.70373383
1.72364488 4.90209918 6.38262515
2.81663364 15.43440968 5.63247987
4.55403777 15.14526755 5.86045248
3.48005378 13.80695222 5.36283314
2.92949930 16.24516519 17.56003065
4.67124220 16.49920560 17.59055716
4.00541881 14.97053750 17.00076583
3.45794657 11.85625364 12.00508968
3.85109121 12.68249584 10.47280392
5.16055179 12.08117773 11.50184704
8.70318067 3.13700010 12.24343725
8.52039045 4.29856019 10.91470852
8.06277361 4.76586700 12.55881023
9.60288143 7.35914771 10.72377847
9.06941887 8.85808150 9.91828833
10.56690864 8.05057623 9.39890210
7.63798864 4.16205437 7.15940778
8.09226908 3.55175790 8.75608114
6.66924721 2.88766244 7.94430686
7.33175121 9.50326118 5.01013514
7.78998011 8.66463266 3.51106587
6.72721664 7.86174055 4.70595847
9.53627182 12.85021876 3.20579778
9.26474564 12.42654729 1.51383316
10.92459290 12.50596442 2.16493244
8.57699072 12.13916227 11.81238241
9.53062127 12.80821041 10.47335565
10.32050409 11.81154496 11.73847298
14.47195496 16.74105321 8.56264479
16.23653508 16.63704018 8.33893972
15.56715677 17.00877014 9.93916768
13.12523644 2.76055827 2.25451705
14.42676028 3.06531505 3.42073415
12.97652646 4.09882325 3.41323641
11.77382991 4.96004553 8.87039086
13.54884795 5.01878585 9.04126098
12.81255151 4.34114692 7.57167573
11.51857497 0.26380592 13.58726369
10.50118700 0.75649860 12.21580170
12.10827422 0.05656126 11.92990026
11.73600082 3.22452617 0.49282075
11.10707834 4.50569396 1.55596551
10.27841628 4.12632682 0.03782586
13.74112507 10.86893207 14.05653904
14.40790214 11.78696826 12.67914331
12.77178965 12.14915860 13.26764792
16.48337069 7.85861013 10.86780386
15.22364050 6.86526983 10.11890620
15.33545825 12.32639360 2.29427979
15.73188704 13.82038593 1.42710872
17.02102061 12.89724150 2.23658215
3.59828203 2.98557606 1.13355129
2.73889152 4.18432972 0.13225715
3.13613692 4.55508580 1.82380045
0.16772539 10.92933854 3.21426663
2.99953048 12.78958905 1.72393995
4.21542771 12.97338705 2.99941032
10.80531694 1.68503973 2.91685814
11.45316539 1.09554953 4.48215281
9.83928266 0.58451921 3.93142961
9.81422035 16.43007738 0.03664271
11.31770744 15.46814733 17.53432221
9.77574609 14.74475558 17.09198862
16.46680475 1.72197141 12.06719961
16.18175681 3.45994149 11.77711182
17.44842117 2.93887277 12.91275717
13.60575780 6.66118670 4.35378484
13.64205019 5.17273902 5.34285392
12.50193813 6.48447325 5.73866711
4.12541840 11.54230349 7.54164570
5.59244450 12.38260726 6.93129702
5.58531392 11.66432869 8.57554983
17.26527179 11.59827198 11.00324988
16.35383284 10.77234750 9.70258727
0.10054463 10.00723036 10.40431573
3.74550915 9.17944200 7.41324849
3.25844466 9.23453572 12.84245225
15.71062778 7.90532750 14.48164554
6.89902826 8.06686185 10.72666476
6.30780399 14.16669103 9.47848865
4.09937355 7.66088221 2.62654835
6.72752373 7.55113100 1.82465152
6.38582859 11.26604713 0.88654092
9.22673255 12.11499315 5.62854566
10.58512815 12.72250220 6.61754099
9.94445704 11.07684241 6.91068886
0.55772846 9.49838300 1.77297810
4.03328302 10.50513451 4.98530413
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 100869
maximum and minimum number of plane-waves per node : 100869 100869
maximum number of plane-waves: 100869
maximum index in each direction:
IXMAX= 28 IYMAX= 28 IZMAX= 28
IXMIN= -28 IYMIN= -28 IZMIN= -28
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 120 to avoid them
WARNING: aliasing errors must be expected set NGY to 120 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 to avoid them