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 2024.12.05 22:59:44
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 1.49 71 1.68 100 1.70 159 1.95
3 0.067 0.173 0.097- 217 1.50 130 1.65 72 1.66 208 1.85
4 0.314 0.164 0.300- 73 1.69 71 1.72 186 1.88 158 1.95
5 0.042 0.135 0.462- 76 1.66 74 1.69 187 1.88 159 1.97
6 0.229 0.071 0.915- 226 1.48 75 1.67 78 1.73 171 1.99
7 0.024 0.313 0.505- 238 1.49 76 1.66 162 1.91 188 1.93
8 0.246 0.211 0.791- 219 1.49 75 1.67 77 1.67 160 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 1.86
12 0.262 0.547 0.093- 81 1.64 80 1.67
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 1.68 164 1.86 163 1.89
16 0.066 0.727 0.976- 88 1.65 95 1.67 94 1.68 165 1.90
17 0.182 0.807 0.441- 224 1.49 89 1.65 122 1.67 191 1.85
18 0.047 0.890 0.103- 70 1.71 167 1.89 165 1.93 182 2.02
19 0.225 0.854 0.104- 209 1.88 167 1.89 192 1.89 166 1.90
20 0.024 0.743 0.490- 89 1.63 91 1.64 92 1.65 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 1.66 154 1.66 169 1.98
23 0.234 0.802 0.704- 93 1.72 193 1.87 168 1.92 169 1.98
24 0.417 0.062 0.020- 96 1.62 98 1.65 106 1.68 171 2.01
25 0.553 0.078 0.433- 233 1.50 97 1.69 178 1.93 170 1.97
26 0.419 0.195 0.146- 98 1.65 99 1.67 107 1.68 158 1.95
27 0.552 0.164 0.272- 227 1.49 97 1.69 99 1.69 210 1.86
28 0.378 0.035 0.546- 103 1.65 101 1.69 100 1.69 170 1.93
29 0.581 0.060 0.925- 234 1.48 102 1.65 106 1.67 138 1.68
30 0.359 0.189 0.648- 77 1.65 103 1.65 114 1.67 194 1.86
31 0.579 0.207 0.828- 229 1.47 104 1.64 105 1.64 102 1.65
32 0.420 0.339 0.022- 108 1.65 118 1.68 107 1.71 173 1.88
33 0.489 0.389 0.480- 240 1.49 121 1.65 112 1.69 195 1.86
34 0.611 0.570 0.239- 230 1.48 110 1.64 111 1.65 109 1.66
35 0.349 0.288 0.506- 113 1.65 114 1.65 112 1.68 196 1.84
36 0.562 0.375 0.901- 104 1.65 118 1.69 115 1.69 181 1.87
37 0.411 0.506 0.725- 231 1.49 117 1.65 123 1.66 164 1.85
38 0.576 0.527 0.787- 117 1.64 116 1.68 115 1.71 172 1.90
39 0.399 0.728 0.968- 119 1.64 127 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 1.86 211 1.88 175 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 1.67 101 1.69 126 1.72
45 0.557 0.799 0.709- 125 1.73 126 1.77 199 1.86 176 1.96
46 0.751 0.020 0.993- 236 1.49 137 1.69 138 1.70 177 1.88
47 0.875 0.074 0.480- 244 1.49 132 1.67 74 1.69 200 1.86
48 0.821 0.265 0.089- 228 1.49 139 1.65 131 1.65 201 1.87
49 0.961 0.291 0.179- 235 1.48 130 1.63 131 1.63 129 1.64
50 0.716 0.156 0.535- 134 1.66 132 1.67 202 1.85 178 1.93
51 0.898 0.013 0.884- 133 1.64 137 1.67 79 1.70 184 1.91
52 0.695 0.138 0.713- 136 1.64 134 1.64 105 1.66 203 1.86
53 0.860 0.158 0.787- 135 1.64 133 1.64 136 1.65 212 1.84
54 0.697 0.312 0.986- 146 1.66 139 1.66 204 1.86 181 1.86
55 0.981 0.426 0.281- 143 1.63 140 1.63 83 1.64 129 1.64
56 0.760 0.579 0.131- 239 1.47 110 1.64 142 1.67 147 1.68
57 0.905 0.590 0.249- 141 1.64 140 1.66 142 1.68 179 1.88
58 0.834 0.399 0.368- 241 1.49 242 1.49 143 1.66 213 1.87
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 1.71 205 1.86 183 2.01
61 0.830 0.430 0.706- 145 1.66 144 1.67 180 1.89 206 1.90
62 0.728 0.718 0.007- 149 1.66 147 1.69 156 1.72 185 1.92
63 0.878 0.728 0.380- 90 1.67 148 1.71 151 1.73 179 1.90
64 0.736 0.866 0.122- 149 1.67 150 1.67 175 1.87 177 1.90
65 0.886 0.815 0.210- 150 1.67 148 1.74 207 1.86 182 1.99
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 1.65 95 1.67 185 1.94
68 0.737 0.837 0.655- 237 1.48 153 1.65 125 1.68 155 1.69
69 0.894 0.851 0.759- 152 1.63 154 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 1.72
72 0.029 0.120 0.030- 1 1.65 3 1.66
73 0.306 0.255 0.327- 10 1.67 4 1.69
74 0.961 0.105 0.504- 47 1.69 5 1.69
75 0.235 0.148 0.860- 8 1.67 6 1.67
76 0.051 0.224 0.487- 5 1.66 7 1.66
77 0.303 0.180 0.722- 30 1.65 8 1.67
78 0.139 0.055 0.951- 1 1.71 6 1.73
79 0.982 0.015 0.930- 1 1.68 51 1.70
80 0.276 0.463 0.135- 395 0.98 12 1.67
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 1.68
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 1.65
89 0.102 0.760 0.445- 20 1.63 17 1.65
90 0.953 0.754 0.430- 20 1.65 63 1.67
91 0.028 0.654 0.517- 215 1.42 20 1.64
92 0.020 0.797 0.566- 20 1.65 22 1.66
93 0.317 0.849 0.684- 44 1.67 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- 26 1.65 24 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 1.64 36 1.65
105 0.638 0.198 0.757- 31 1.64 52 1.66
106 0.499 0.066 0.972- 29 1.67 24 1.68
107 0.433 0.268 0.087- 26 1.68 32 1.71
108 0.423 0.419 0.070- 396 0.98 32 1.65
109 0.589 0.495 0.291- 34 1.66 40 1.67
110 0.687 0.561 0.187- 34 1.64 56 1.64
111 0.629 0.642 0.295- 216 1.43 34 1.65
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 1.65 30 1.67
115 0.563 0.444 0.835- 36 1.69 38 1.71
116 0.645 0.535 0.723- 38 1.68 60 1.71
117 0.499 0.534 0.735- 38 1.64 37 1.65
118 0.485 0.354 0.954- 32 1.68 36 1.69
119 0.400 0.674 0.043- 397 0.98 39 1.64
120 0.478 0.869 0.131- 41 1.65 42 1.68
121 0.491 0.438 0.400- 33 1.65 40 1.66
122 0.255 0.759 0.476- 214 1.44 17 1.67
123 0.384 0.503 0.636- 393 0.97 37 1.66
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- 47 1.67 50 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 1.67 46 1.69
138 0.660 0.028 0.965- 29 1.68 46 1.70
139 0.765 0.327 0.048- 48 1.65 54 1.66
140 0.938 0.502 0.253- 55 1.63 57 1.66
141 0.979 0.639 0.224- 369 0.97 57 1.64
142 0.834 0.593 0.188- 56 1.67 57 1.68
143 0.922 0.383 0.339- 55 1.63 58 1.66
144 0.886 0.472 0.769- 392 0.97 61 1.67
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 1.66 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 1.73
152 0.903 0.786 0.824- 69 1.63 67 1.65
153 0.760 0.771 0.593- 68 1.65 66 1.66
154 0.967 0.836 0.701- 22 1.66 69 1.67
155 0.808 0.839 0.718- 68 1.69 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- 246 1.10 274 1.10 4 1.95 26 1.95
159 0.139 0.091 0.491- 247 1.11 275 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- 249 1.10 277 1.11 11 1.86 9 1.91
162 0.097 0.387 0.476- 250 1.11 278 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- 280 1.10 252 1.11 37 1.85 15 1.86
165 0.039 0.822 0.018- 281 1.11 253 1.11 16 1.90 18 1.93
166 0.319 0.884 0.145- 254 1.10 282 1.10 41 1.88 19 1.90
167 0.138 0.887 0.158- 283 1.10 255 1.10 18 1.89 19 1.89
168 0.232 0.792 0.812- 284 1.10 256 1.11 21 1.91 23 1.92
169 0.143 0.858 0.673- 285 1.11 257 1.11 22 1.98 23 1.98
170 0.469 0.029 0.485- 286 1.11 258 1.11 28 1.93 25 1.97
171 0.311 0.088 0.989- 259 1.11 287 1.11 6 1.99 24 2.01
172 0.591 0.599 0.864- 288 1.11 260 1.11 38 1.90 43 1.92
173 0.324 0.320 0.982- 261 1.10 289 1.10 32 1.88 14 1.91
174 0.398 0.832 0.988- 262 1.10 290 1.10 39 1.87 41 1.90
175 0.642 0.875 0.169- 291 1.10 263 1.10 64 1.87 42 1.88
176 0.570 0.788 0.818- 292 1.10 264 1.11 45 1.96 43 1.97
177 0.765 0.960 0.079- 265 1.11 293 1.11 46 1.88 64 1.90
178 0.622 0.106 0.512- 266 1.11 294 1.11 25 1.93 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- 269 1.10 297 1.10 54 1.86 36 1.87
182 0.965 0.891 0.182- 270 1.11 298 1.11 65 1.99 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 1.92 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 1.09 307 1.10 306 1.10 5 1.88
188 0.011 0.328 0.612- 308 1.10 309 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 1.08 315 1.09 313 1.10 10 1.85
191 0.201 0.831 0.340- 317 1.10 316 1.10 318 1.10 17 1.85
192 0.219 0.892 0.005- 319 1.09 321 1.09 320 1.10 19 1.89
193 0.235 0.710 0.652- 324 1.10 323 1.10 322 1.10 23 1.87
194 0.455 0.224 0.670- 325 1.10 327 1.10 326 1.10 30 1.86
195 0.539 0.446 0.552- 329 1.10 330 1.10 328 1.10 33 1.86
196 0.409 0.216 0.459- 331 1.09 333 1.10 332 1.10 35 1.84
197 0.429 0.482 0.260- 335 1.10 336 1.10 334 1.10 40 1.86
198 0.561 0.733 0.125- 339 1.10 338 1.10 337 1.10 42 1.86
199 0.539 0.712 0.654- 340 1.10 342 1.10 341 1.10 45 1.86
200 0.872 0.971 0.503- 344 1.10 345 1.10 343 1.10 47 1.86
201 0.772 0.201 0.157- 348 1.10 346 1.10 347 1.10 48 1.87
202 0.718 0.251 0.490- 351 1.10 349 1.10 350 1.10 50 1.85
203 0.651 0.043 0.711- 354 1.10 352 1.10 353 1.10 52 1.86
204 0.636 0.238 0.029- 357 1.10 355 1.10 356 1.10 54 1.86
205 0.762 0.642 0.741- 359 1.10 360 1.10 358 1.10 60 1.86
206 0.892 0.397 0.625- 362 1.11 361 1.11 157 1.44 61 1.90
207 0.902 0.746 0.132- 363 1.09 365 1.09 364 1.10 65 1.86
208 0.159 0.212 0.065- 366 1.10 367 1.10 368 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- 372 1.10 374 1.10 373 1.10 27 1.86
211 0.580 0.871 0.009- 376 1.09 377 1.09 375 1.10 42 1.88
212 0.928 0.155 0.709- 378 1.10 379 1.10 380 1.10 53 1.84
213 0.763 0.354 0.305- 382 1.10 383 1.10 381 1.10 58 1.87
214 0.281 0.689 0.443- 385 1.10 386 1.10 384 1.10 122 1.44
215 0.980 0.621 0.572- 389 1.10 387 1.10 388 1.11 91 1.42
216 0.574 0.669 0.348- 399 1.10 400 1.10 398 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 1.49
225 0.211 0.990 0.394- 2 1.49
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 1.49
232 0.533 0.364 0.284- 40 1.49
233 0.588 0.011 0.394- 25 1.50
234 0.565 0.007 0.862- 29 1.48
235 0.946 0.240 0.244- 49 1.48
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 1.49
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 1.11
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 1.11
253 0.058 0.860 0.972- 165 1.11
254 0.333 0.847 0.193- 166 1.10
255 0.145 0.944 0.182- 167 1.10
256 0.280 0.826 0.830- 168 1.11
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 1.11
260 0.653 0.595 0.874- 172 1.11
261 0.288 0.322 0.033- 173 1.10
262 0.443 0.858 0.954- 174 1.10
263 0.643 0.845 0.223- 175 1.10
264 0.623 0.819 0.828- 176 1.11
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 1.11
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 1.11
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 1.11
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 1.09
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 1.10
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 1.08
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 1.09
332 0.457 0.202 0.495- 196 1.10
333 0.377 0.164 0.449- 196 1.10
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 1.10
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 1.10
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 1.10
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 1.11
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 0.97
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 1.10
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 = ( -17.7100000000, 0.0000000000, -0.0442750000)
A2 = ( 0.0442750000, 0.0000000000, 17.7100000000)
A3 = ( 0.0000000000, 17.7100000000, 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 0.044275000 0.056465627 0.000000000 -0.000141164
0.000000000 17.710000000 0.000000000 0.000000000 0.056465274 0.000000000
0.044275000 0.000000000 17.710000000 -0.000141164 0.000000000 0.056465627
length of vectors
17.710055344 17.710000000 17.710055344 0.056465803 0.056465274 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)
0.056465627 0.000000000 -0.000141164 1.000000000 0.000000000 0.000000000
0.000000000 0.056465274 0.000000000 0.000000000 1.000000000 0.000000000
-0.000141164 0.000000000 0.056465627 0.000000000 0.000000000 1.000000000
Length of vectors
0.056465803 0.056465274 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 0.044275000 0.056465627 0.000000000 -0.000141164
0.000000000 17.710000000 0.000000000 0.000000000 0.056465274 0.000000000
0.044275000 0.000000000 17.710000000 -0.000141164 0.000000000 0.056465627
length of vectors
17.710055344 17.710000000 17.710055344 0.056465803 0.056465274 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):
0.95857555 0.69940509 17.51989207
4.05953011 1.11499061 7.66421741
1.19904799 3.06472471 1.72229776
5.57461485 2.89979449 5.33500968
0.75574308 2.38503120 8.18704653
4.09213057 1.26351287 16.21721185
0.45100729 5.53501274 8.93952365
4.39286075 3.73873880 14.01883446
1.80731205 7.09548263 17.13933260
4.19862425 5.26349010 6.63568345
1.51747990 9.96874064 0.75581440
4.64786329 9.68304433 1.66737955
2.34863834 7.59228267 6.80425128
4.80713442 6.53898095 16.02821427
4.74927619 9.62249508 14.59604425
1.21209081 12.87615503 17.28539980
3.24955579 14.29849188 7.81179411
0.83263247 15.76721158 1.82740799
3.98434617 15.11997803 1.86048757
0.44114260 13.15483304 8.67694917
4.11906524 12.56803185 15.61991329
0.67948418 15.08050084 11.32823747
4.18079805 14.20381812 12.47401311
7.37967595 1.09245888 0.37224549
9.81823930 1.38308016 7.68407822
7.42279758 3.45040477 2.60142516
9.79665470 2.90934886 4.83577800
6.71978975 0.62437933 9.69432120
10.32356890 1.06461912 16.40466103
6.38033169 3.35369701 11.48541672
10.29171231 3.66903702 14.68444587
7.44676750 6.00216818 0.41500922
8.68060722 6.89008294 8.51383200
10.83196653 10.09403517 4.25447707
6.20639221 5.09294351 8.97378385
9.98668897 6.64106227 15.98538657
7.31203639 8.95389902 12.86246516
10.22806867 9.32583098 13.95637011
7.11765144 12.89459220 17.15308962
9.09586336 7.82928302 5.48748605
7.13593069 15.71130519 1.43428280
10.00242539 14.81691105 1.93298878
10.16796979 12.44734829 15.79047277
7.04763065 15.40038825 11.29191047
9.90188327 14.15012813 12.58064350
13.34862715 0.36066964 17.61289909
15.51056121 1.30696010 8.53574487
14.55156021 4.69769527 1.61611714
17.02909811 5.15579329 3.21893543
12.70718487 2.76742180 9.50056342
15.94673947 0.22445123 15.69237105
12.33796326 2.44184045 12.66397839
15.26438066 2.79042479 13.98458509
12.38754299 5.53127982 17.49509644
17.38705079 7.53612443 5.02741726
13.46045012 10.25411231 2.35933168
16.04176328 10.44209086 4.45558307
14.79030617 7.06072676 6.55880614
14.27621809 5.57615200 15.00022328
12.81927050 10.10242723 11.99032897
14.72998835 7.61602522 12.54323923
12.89424239 12.72201445 0.14860782
15.57045738 12.88558029 6.77548680
13.04048371 15.33292555 2.19784061
15.70375400 14.43732164 3.75408665
13.22976523 12.59491102 9.27428380
16.03494321 12.67648859 15.72254518
13.08534719 14.81743101 11.62690168
15.85761280 15.06275525 13.48017101
0.92602449 17.24970789 0.98355928
4.45515196 2.17365509 6.42272544
0.51804802 2.12489238 0.53558867
5.43835723 4.51575725 5.80699922
17.03895409 1.86523314 8.97482233
4.20760685 2.62206113 15.24933508
0.91695024 3.97148149 8.63555349
5.40253924 3.18637789 12.80413901
2.50339663 0.98036857 16.84493619
17.42873441 0.26147292 16.51760628
4.88570813 8.19537582 2.39651650
3.03223570 9.75970703 1.40977312
3.70417742 6.80195196 6.20851741
1.11754762 7.79244268 5.72232535
2.86500068 9.14387649 7.07792950
3.95662956 10.99199699 15.14555479
3.67774985 8.79338797 13.62981871
3.20636508 6.57992576 16.43650388
1.21636600 11.58380993 0.60361337
1.83118826 13.46814826 7.88424912
16.90192472 13.36115666 7.66174555
0.52001300 11.58875686 9.15579843
0.38338997 14.10746439 10.01682073
5.64433657 15.04352272 12.13376875
2.70482769 12.85968756 16.51320065
17.57198491 12.61512415 16.37393731
7.23798072 17.27548072 0.89107437
9.49956101 2.48129090 6.43872578
7.62290552 2.10692257 1.65699552
8.53512898 3.44631358 3.85003968
5.37046141 0.75265587 8.68251686
6.82931541 16.94901210 10.65713866
10.69022870 2.56819156 15.84662311
6.55214916 1.89317013 10.73424104
10.28376151 5.22948300 15.17857282
11.33352882 3.51360148 13.43053058
8.87331862 1.17165765 17.23128015
7.66820321 4.75012608 1.55989085
7.48840914 7.41788521 1.25722866
10.44016074 8.76990540 5.17312872
12.17640032 9.93707905 3.33537890
11.14954168 11.36182092 5.25877019
7.13268858 6.49438008 9.05238264
4.78980302 5.40626546 8.17885012
5.75052409 4.50838511 10.45320421
10.00577212 7.85685413 14.81109240
11.45957080 9.47535314 12.82576713
8.87544495 9.45317632 13.04008679
8.62396073 6.26643361 16.91207887
7.09333110 11.93307238 0.77368350
8.47616523 15.38325931 2.33687125
8.71423020 7.74879692 7.10187860
4.53661434 13.43961745 8.44210512
6.82286849 8.91319559 11.28152259
7.16215971 14.34404572 10.02937383
11.50302298 14.64672308 12.16458583
8.52112208 15.16416873 12.14663957
8.57930356 12.52876275 16.38244473
5.63801346 12.59735376 16.36814320
0.02051332 6.53523422 3.72514993
0.24590331 4.35418060 2.09681251
15.64493563 5.59623674 2.47184953
14.16394082 2.00774763 9.22179261
15.74149758 1.76313995 15.17225581
12.61271112 2.99547542 11.14588569
15.21664489 4.28867344 14.64792602
13.75258471 2.36240083 13.48760767
14.56469684 17.56371044 16.55928262
11.73298085 0.49269096 17.11744136
13.55570823 5.79484199 0.89109945
16.61771036 8.88431395 4.51468315
17.35349659 11.32296448 4.00216066
14.77286939 10.50856959 3.35970358
16.34763042 6.79105074 6.04125248
15.72433356 8.35672295 13.65970760
13.82037454 8.80019995 11.81944164
13.09893929 5.12126906 16.05555240
13.10757680 11.44632277 1.23260580
15.55424542 13.89941935 5.39929384
12.94503329 14.07010815 1.10947823
14.20452820 15.06821931 3.36557158
14.36594433 12.81201880 8.01804994
16.03317460 13.92251301 14.63589861
13.48568411 13.65368814 10.53069271
17.15152046 14.81365329 12.45262204
14.34583906 14.85321974 12.74633221
11.47305427 12.64705103 16.95722102
16.59237603 5.84527564 11.41651823
5.66216259 3.23933291 3.41757977
2.48595625 1.60566086 8.70970882
5.07365906 5.45237699 14.49447399
1.45983509 8.95531794 16.91055994
1.73602720 6.84870972 8.42611075
5.30465082 8.38077650 15.91193293
6.25298300 10.22587744 13.68927701
0.69075322 14.55931839 0.32333617
5.65449532 15.65842401 2.58516234
2.44841225 15.70226724 2.79739882
4.13702997 14.01786719 14.38213364
2.56184634 15.19634638 11.91867954
8.31875385 0.50902401 8.61494146
5.55680452 1.56433599 17.52436213
10.50576615 10.61072141 15.33244358
5.78537167 5.65889649 17.41284163
7.09916983 14.73304942 17.51447021
11.37351844 15.50401336 3.02596273
10.13404689 13.94802267 14.51473667
13.54900759 17.00065429 1.43099719
11.03761231 1.87869752 9.09507170
15.53080534 11.09722272 6.14028767
13.62627803 6.36618519 13.42253570
11.35982847 7.05558430 17.18748157
17.09584552 15.78053269 3.27464831
12.78120570 10.82771123 10.11426366
16.00680282 16.86186137 14.10800802
14.33599943 13.05749091 16.58108502
6.79979528 1.48842597 5.51402552
0.41876616 2.02238654 6.37275340
0.22147594 5.81552196 10.83971328
0.40182090 6.09643886 16.42988320
2.64793234 4.33538746 6.22048675
3.57026330 14.71859682 6.03747983
3.88469990 15.79414778 0.09623412
4.19451939 12.57529365 11.55737876
8.09088718 3.96134145 11.87778160
9.56249294 7.90315143 9.79765730
7.25661271 3.82798958 8.14353615
7.60815590 8.53675838 4.62441671
9.93897017 12.98039007 2.24256743
9.58098086 12.60210128 11.60408124
15.45744831 17.20236818 8.94113703
13.68573592 3.55868849 2.81443231
12.73151897 4.44263373 8.70602632
11.56771928 0.75478904 12.61786767
11.26426663 4.21559790 0.54521966
13.52604219 11.37083886 13.15398400
15.83372039 7.02454718 11.10775313
15.98174152 13.21145988 2.38574767
2.82074102 3.75861012 1.15992421
3.97589423 13.24597242 1.99993908
10.55512521 1.43843985 3.98536840
10.26680833 15.43193419 0.17863796
16.46917000 2.74197112 12.59021843
13.53136065 6.27730791 5.42701993
4.99293451 12.20551789 7.86585713
17.38697672 10.99295155 10.17779009
10.18381308 11.84699328 6.18881448
1.34260016 2.22532596 2.95145625
0.48051990 16.48229091 10.85515255
3.03824002 3.88222008 13.41259955
1.90118995 6.83812481 0.90222606
4.61144311 10.83248408 4.63875361
4.73577057 12.78490319 1.36028740
15.14278542 6.56692326 15.72432731
3.18581832 15.48566828 8.70609929
3.74898294 17.53661680 6.98677362
4.30952068 0.08047743 15.34977063
10.69747152 4.08826247 4.93875061
15.26554071 3.91938434 0.56809333
8.91077252 3.33064178 14.29354825
9.67650383 10.35207766 3.36270906
7.21044211 7.58035020 13.44027081
9.45351497 6.45165914 5.05311272
10.42524632 0.20035996 6.99808171
10.04176314 0.12647579 15.29666499
16.76081692 4.25373054 4.36359125
13.67025058 1.76069579 0.24650215
13.10537876 16.13432784 10.95686569
16.85765726 5.77295296 8.30836621
13.74127245 9.04044601 1.57052474
9.39786180 5.60525325 8.27439094
14.71456664 6.50234197 7.93415718
14.53697202 8.52763472 6.65216202
15.91350631 11.37427761 15.02257610
15.35641381 1.56790083 7.07319119
11.95788682 12.99255365 8.60320945
5.03837856 4.11622355 3.18369561
2.83944299 2.24621686 9.54115465
4.77629855 6.04316346 13.60361295
2.14597902 9.38270044 16.16297060
1.30894166 7.74800705 8.91573306
6.40815795 8.43577986 15.93759059
6.87358122 10.77070682 14.42450335
1.06954295 15.23067598 17.22040977
5.90648328 14.99982630 3.43388136
2.58310661 16.71365311 3.22145582
5.00144717 14.62119642 14.71875302
2.90503333 15.72707258 11.00505213
8.95724096 17.59247219 9.27576706
5.55323252 2.66756485 17.58864806
11.59676323 10.53193015 15.50461133
5.10128272 5.69816895 0.60140071
7.89612172 15.19605629 16.91529667
11.39371565 14.95795402 3.98377130
11.07318880 14.50316086 14.69266320
14.65556659 16.99404403 1.48092466
10.40474457 2.45115769 9.80195276
16.11080787 10.51700363 6.88450053
12.70572318 6.92255830 13.67141721
11.98523329 7.86545410 16.78493623
17.69065198 16.04553592 4.17133003
13.31748501 10.02678853 9.57395306
15.21265974 17.37624708 13.52530300
13.78721563 12.95779689 15.61751511
5.23302334 2.39731167 2.84543189
2.27844880 0.62508047 9.18526535
6.17570969 5.36399931 14.42766945
0.44637249 9.05979171 16.47899696
2.65008071 6.63257617 9.01807622
5.00441850 8.77228243 16.90442538
5.94694980 10.95627007 12.92324477
17.30797226 14.51702620 0.20806895
5.58826097 16.68133165 2.99636011
2.30670924 15.02381060 3.65180051
3.25353281 14.60657575 14.68000444
2.46887575 16.02241924 12.65510874
7.98310620 17.48386420 7.85323786
5.10021317 1.24185176 0.79144161
10.07312847 10.12872197 16.22942977
5.77021137 4.59566371 17.11513078
6.17174000 15.09623724 17.04164096
11.21480341 16.56728882 3.26105416
9.35007468 14.57712579 14.97000552
13.26164353 17.68356906 2.25626571
11.11954086 0.88422878 9.58277966
14.48337817 10.78778404 6.29250896
13.30852270 5.57751266 12.71843148
10.88084616 7.41170655 0.42268714
16.50728751 16.69540349 3.06328479
11.74234809 10.74926762 9.73112120
16.94373510 17.21376881 13.63896871
14.39832685 14.15763894 16.70127492
7.14297722 1.28814092 6.53151967
6.14285317 0.64532690 5.22317199
7.63913024 1.47865377 4.82273653
1.31201680 2.05303618 5.74332259
17.70770745 1.00635038 6.34665499
17.38214041 2.70815369 5.98723601
0.72731620 4.99149762 11.37438824
0.74959226 6.74551320 11.13871804
17.16744034 6.34767983 16.97506059
0.27928714 6.29837466 15.35372022
0.56424375 5.01642657 16.55490118
2.69409928 4.13818484 5.13589765
2.57153454 3.37604561 6.71856083
1.73963218 4.91808648 6.39922948
2.83081140 15.44858743 5.67814292
4.56878365 15.16001343 5.90973761
3.49354725 13.82044568 5.40608439
2.97350118 16.28916708 17.60807731
4.71532199 16.54328539 17.64359348
4.04801456 15.01313324 17.04831221
3.48803358 11.88634065 12.04345040
3.87735265 12.70875728 10.51420354
5.18938209 12.11000803 11.54502343
8.73380906 3.16762849 12.27311428
8.54770426 4.32587400 10.94682418
8.09420062 4.79729401 12.59096039
9.62973704 7.38600332 10.76625068
9.09427011 8.88293274 9.96316921
10.59045636 8.07412395 9.44550468
7.65591328 4.17997902 7.18895270
8.11418162 3.57367044 8.78524599
6.68912615 2.90754138 7.96824883
7.34433602 9.51584599 5.05225414
7.79881198 8.67346453 3.55222449
6.73903075 7.87355466 4.74246040
9.54436668 12.85831362 3.26178424
9.26860792 12.43040956 1.56807105
10.93008343 12.51145495 2.22352256
8.60659773 12.16876928 11.86424681
9.55688487 12.83447401 10.52926838
10.34992428 11.84096515 11.79387666
14.49346634 16.76256459 8.64073109
16.25748655 16.65799164 8.42117603
15.59211115 17.03372452 10.02066989
13.13089002 2.76621186 2.29424567
14.43533133 3.07388609 3.46448576
12.98508522 4.10738201 3.45594619
11.79603702 4.98225264 8.91228107
13.57148261 5.04142051 9.08773665
12.83150795 4.36010336 7.61460737
11.55254499 0.29777594 13.61680456
10.53173143 0.78704303 12.24402228
12.13809951 0.08638655 11.96038691
11.73725303 3.22577839 0.53022520
11.11099644 4.50961206 1.59500724
10.27853663 4.12644718 0.07383802
13.77633457 10.90414157 14.11815221
14.43967386 11.81873999 12.74470991
12.80503491 12.18240386 13.33003340
16.51058948 7.88582893 10.92872686
15.24898083 6.89061016 10.17419182
15.34127103 12.33220637 2.36344895
15.73554121 13.82404010 1.50099853
17.02669271 12.90291360 2.31139199
3.60113458 2.98842861 1.15001806
2.73924832 4.18468651 0.14956610
3.14072492 4.55967380 1.84303998
0.17582941 10.93744257 3.24202955
3.00392029 12.79397886 1.76342372
4.22300737 12.98096671 3.04240131
10.81261966 1.69234245 2.94810229
11.46437768 1.10676183 4.51355263
9.84911495 0.59435150 3.95751369
9.81441465 16.43027168 0.10225394
11.36164020 15.51208008 17.60139668
9.81856848 14.78757797 17.15339693
16.49698370 1.75215036 12.11274700
16.21122140 3.48940608 11.82628973
17.48072164 2.97117323 12.96380615
13.61668396 6.67211286 4.40447952
13.65543974 5.18612857 5.38992436
12.51632541 6.49886054 5.78616911
4.14434478 11.56122986 7.58086232
5.60985024 12.40001300 6.97627817
5.60682583 11.68584060 8.61872771
17.29285258 11.62585276 11.07547769
16.37815679 10.79667145 9.77046353
0.12661813 10.03330386 10.42965035
3.76409976 9.19803261 7.44560735
3.29060871 9.26669977 12.87376511
15.74688153 7.94158125 14.54077606
6.92589551 8.09372910 10.76414666
6.33158891 14.19047594 9.52973435
4.10598784 7.66749651 2.65596552
6.73213259 7.55573985 1.86035968
6.38811537 11.26833391 0.93067633
9.24087972 12.12914032 5.68193534
10.60175163 12.73912568 6.67585163
9.96180310 11.09418847 6.96328547
0.56222029 9.50287484 1.79812961
4.04581201 10.51766350 5.02168150
--------------------------------------------------------------------------------------------------------
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