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 22:59:56
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 1.69 159 1.95
3 0.067 0.173 0.097- 217 1.49 130 1.64 72 1.66 208 1.86
4 0.314 0.164 0.300- 73 1.69 71 1.73 186 1.87 158 1.95
5 0.042 0.135 0.462- 76 1.66 74 1.70 187 1.88 159 1.96
6 0.229 0.071 0.915- 226 1.48 75 1.67 78 1.74 171 1.98
7 0.024 0.313 0.505- 238 1.48 76 1.66 162 1.91 188 1.94
8 0.246 0.211 0.791- 219 1.49 75 1.67 77 1.68 160 1.91
9 0.100 0.401 0.968- 220 1.50 87 1.65 189 1.87 161 1.90
10 0.236 0.297 0.374- 113 1.66 73 1.67 82 1.67 190 1.86
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 1.90 163 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 1.65 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 1.88 165 1.93 182 2.02
19 0.225 0.854 0.104- 209 1.88 192 1.89 167 1.89 166 1.90
20 0.024 0.743 0.490- 89 1.64 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 1.67 169 1.97
23 0.234 0.802 0.704- 93 1.73 193 1.87 168 1.92 169 1.97
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 1.93 170 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 1.68 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 1.48 102 1.65 138 1.67 106 1.68
30 0.359 0.189 0.648- 103 1.65 77 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 1.69 107 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 1.66 112 1.69 196 1.84
36 0.562 0.375 0.901- 104 1.65 115 1.69 118 1.70 181 1.87
37 0.411 0.506 0.725- 231 1.49 117 1.65 123 1.65 164 1.85
38 0.576 0.527 0.787- 117 1.63 116 1.68 115 1.72 172 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 1.68 197 1.85
41 0.403 0.887 0.080- 120 1.64 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 1.68 101 1.69 126 1.72
45 0.557 0.799 0.709- 125 1.73 126 1.76 199 1.86 176 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 1.69 200 1.86
48 0.821 0.265 0.089- 228 1.49 139 1.64 131 1.65 201 1.87
49 0.961 0.291 0.179- 235 1.48 131 1.63 130 1.63 129 1.64
50 0.716 0.156 0.535- 134 1.66 132 1.66 202 1.85 178 1.94
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 1.63 134 1.64 105 1.66 203 1.86
53 0.860 0.158 0.787- 133 1.64 135 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- 140 1.63 83 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 1.66 213 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 1.86 183 2.01
61 0.830 0.430 0.706- 145 1.65 144 1.67 180 1.89 206 1.91
62 0.728 0.718 0.007- 149 1.66 147 1.69 156 1.72 185 1.93
63 0.878 0.728 0.380- 90 1.67 148 1.71 151 1.74 179 1.90
64 0.736 0.866 0.122- 150 1.66 149 1.67 175 1.87 177 1.91
65 0.886 0.815 0.210- 150 1.67 148 1.74 207 1.86 182 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 1.65 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 1.63 154 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 1.73
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 1.70
75 0.235 0.148 0.860- 6 1.67 8 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 1.68
78 0.139 0.055 0.951- 1 1.71 6 1.74
79 0.982 0.015 0.930- 1 1.68 51 1.69
80 0.276 0.463 0.135- 395 0.98 12 1.67
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 1.67
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 1.65
89 0.102 0.760 0.445- 20 1.64 17 1.65
90 0.953 0.754 0.430- 20 1.65 63 1.67
91 0.028 0.654 0.517- 215 1.43 20 1.64
92 0.020 0.797 0.566- 20 1.65 22 1.66
93 0.317 0.849 0.684- 44 1.68 23 1.73
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 1.68
100 0.302 0.042 0.490- 28 1.69 2 1.69
101 0.384 0.957 0.601- 44 1.69 28 1.69
102 0.601 0.145 0.893- 31 1.65 29 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 1.68 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 1.65
109 0.589 0.495 0.291- 34 1.66 40 1.68
110 0.687 0.561 0.187- 34 1.64 56 1.65
111 0.629 0.642 0.295- 216 1.43 34 1.65
112 0.401 0.367 0.510- 35 1.69 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 1.63 37 1.65
118 0.485 0.354 0.954- 32 1.69 36 1.70
119 0.400 0.674 0.043- 397 0.98 39 1.64
120 0.478 0.869 0.131- 41 1.64 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 1.65
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 1.76
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- 55 1.64 49 1.64
130 0.014 0.246 0.118- 49 1.63 3 1.64
131 0.883 0.316 0.137- 49 1.63 48 1.65
132 0.798 0.113 0.519- 50 1.66 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 1.63 53 1.65
137 0.820 0.992 0.933- 51 1.68 46 1.69
138 0.660 0.028 0.965- 29 1.67 46 1.69
139 0.765 0.327 0.048- 48 1.64 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 1.65
142 0.834 0.593 0.188- 56 1.67 57 1.67
143 0.922 0.383 0.339- 55 1.64 58 1.66
144 0.886 0.472 0.769- 392 0.97 61 1.67
145 0.779 0.497 0.665- 60 1.65 61 1.65
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 1.66 65 1.67
151 0.810 0.723 0.451- 66 1.71 63 1.74
152 0.903 0.786 0.824- 69 1.63 67 1.65
153 0.760 0.771 0.593- 68 1.65 66 1.66
154 0.967 0.836 0.701- 22 1.67 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 1.43 188 1.44
158 0.319 0.183 0.192- 246 1.10 274 1.11 4 1.95 26 1.96
159 0.139 0.091 0.491- 247 1.11 275 1.11 2 1.95 5 1.96
160 0.284 0.308 0.818- 276 1.11 248 1.11 14 1.90 8 1.91
161 0.080 0.506 0.955- 277 1.10 249 1.10 11 1.86 9 1.90
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- 280 1.10 252 1.11 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- 254 1.10 282 1.10 41 1.88 19 1.90
167 0.138 0.887 0.158- 283 1.10 255 1.11 18 1.88 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 23 1.97 22 1.97
170 0.469 0.029 0.485- 258 1.11 286 1.11 28 1.94 25 1.98
171 0.311 0.088 0.989- 259 1.11 287 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 1.90
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 1.10 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 1.91
178 0.622 0.106 0.512- 266 1.11 294 1.11 25 1.93 50 1.94
179 0.876 0.627 0.345- 267 1.10 295 1.10 57 1.88 63 1.90
180 0.768 0.359 0.756- 268 1.10 296 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- 298 1.11 270 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- 272 1.11 300 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 1.87
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 1.10 309 1.11 157 1.44 7 1.94
189 0.020 0.344 0.928- 312 1.10 310 1.10 311 1.10 9 1.87
190 0.149 0.245 0.351- 314 1.08 315 1.09 313 1.10 10 1.86
191 0.201 0.831 0.340- 316 1.10 318 1.10 317 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 1.09 327 1.10 326 1.10 30 1.86
195 0.539 0.446 0.552- 329 1.10 328 1.10 330 1.10 33 1.86
196 0.409 0.216 0.459- 331 1.10 333 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 1.85
198 0.561 0.733 0.125- 339 1.09 338 1.10 337 1.10 42 1.86
199 0.539 0.712 0.654- 342 1.10 341 1.10 340 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- 349 1.10 351 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 1.09 355 1.10 356 1.10 54 1.87
205 0.762 0.642 0.741- 360 1.10 358 1.10 359 1.10 60 1.86
206 0.892 0.397 0.625- 362 1.11 361 1.11 157 1.43 61 1.91
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 1.09 367 1.10 368 1.10 3 1.86
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- 373 1.10 372 1.10 374 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- 379 1.10 378 1.10 380 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- 386 1.10 385 1.10 384 1.10 122 1.44
215 0.980 0.621 0.572- 389 1.10 387 1.10 388 1.10 91 1.43
216 0.574 0.669 0.348- 399 1.10 398 1.10 400 1.10 111 1.43
217 0.075 0.126 0.166- 3 1.49
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 1.49
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 1.48
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 1.11
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 1.11
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 1.11
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 1.10
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 1.11
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 1.10
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 1.09
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 1.10
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 1.09
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 1.10
365 0.961 0.729 0.128- 207 1.09
366 0.203 0.169 0.064- 208 1.09
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 0.97
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 1.10
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 = ( -0.0442750000, -17.7100000000, 0.0000000000)
A2 = ( 17.7100000000, 0.0442750000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.7100000000)
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 0.044275000 0.000000000 0.056465627 -0.000141164 0.000000000
0.044275000 17.710000000 0.000000000 -0.000141164 0.056465627 0.000000000
0.000000000 0.000000000 17.710000000 0.000000000 0.000000000 0.056465274
length of vectors
17.710055344 17.710055344 17.710000000 0.056465803 0.056465803 0.056465274
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 -0.000141164 0.000000000 1.000000000 0.000000000 0.000000000
-0.000141164 0.056465627 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.056465274 0.000000000 0.000000000 1.000000000
Length of vectors
0.056465803 0.056465803 0.056465274
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 0.044275000 0.000000000 0.056465627 -0.000141164 0.000000000
0.044275000 17.710000000 0.000000000 -0.000141164 0.056465627 0.000000000
0.000000000 0.000000000 17.710000000 0.000000000 0.000000000 0.056465274
length of vectors
17.710055344 17.710055344 17.710000000 0.056465803 0.056465803 0.056465274
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):
0.91653005 0.70169204 17.51760511
4.04318230 1.12509159 7.65411642
1.20241153 3.06771158 1.71931089
5.56856157 2.91369777 5.32110640
0.74124264 2.38686940 8.18520833
4.05477165 1.27364190 16.20708282
0.44249870 5.53608439 8.93845200
4.36718775 3.74963340 14.00793985
1.78221346 7.09989382 17.13492141
4.19521991 5.27394525 6.62522829
1.54052169 9.97252964 0.75202540
4.66793148 9.69465364 1.65577024
2.35062299 7.59811177 6.79842218
4.78344113 6.55089868 16.01629653
4.73687178 9.63427712 14.58426222
1.20107500 12.87907724 17.28247759
3.26579273 14.30656700 7.80371899
0.86748716 15.76928176 1.82533782
4.01751977 15.12992733 1.85053827
0.45233993 13.15588167 8.67590054
4.11146104 12.57823195 15.60971319
0.68886891 15.08212876 11.32660955
4.18514850 14.21419222 12.46363901
7.38152260 1.11090586 0.35379851
9.80254805 1.40757789 7.65958049
7.42496638 3.46894562 2.58288431
9.79189979 2.93381042 4.81131643
6.69715674 0.64111832 9.67758221
10.28528307 1.09032567 16.37895448
6.36004209 3.36957615 11.46953757
10.26423788 3.69467468 14.65880821
7.46078194 6.02078262 0.39639478
8.67660196 6.91173138 8.49218355
10.84663306 10.12108866 4.22742358
6.19672875 5.10840350 8.95832386
9.96339033 6.66592924 15.96051960
7.30231048 8.97209883 12.84426534
10.21655603 9.35131408 13.93088701
7.10704942 12.91227924 17.13540259
9.10177462 7.85198853 5.46478054
7.17166783 15.72913616 1.41645182
10.03469768 14.84190519 1.90799464
10.15967529 12.47266968 15.76515138
7.05794572 15.41793686 11.27436186
9.90586867 14.17480436 12.55596726
13.30557973 0.39393134 17.57963740
15.49258606 1.34568340 8.49702157
14.55935508 4.73406430 1.57974812
17.03404664 5.19834618 3.17638254
12.69043129 2.79913059 9.46885463
15.90816909 0.26422025 15.65260203
12.31248483 2.47260641 12.63321244
15.23649044 2.82849858 13.94651130
12.35771060 5.56213953 17.46423674
17.39343115 7.57956091 4.98398079
13.48027117 10.28774890 2.32569509
16.05682974 10.48216767 4.41550626
14.79165331 7.09766176 6.52187114
14.25274691 5.61174902 14.96462626
12.81463068 10.13440066 11.95835553
14.71776219 7.65277203 12.50649243
12.92575649 12.75424933 0.11637294
15.58582983 12.92446433 6.73660277
13.07340289 15.36551322 2.16525294
15.73056018 14.47655780 3.71485049
13.23814934 12.62792768 9.24126714
16.02742804 12.71647794 15.68255584
13.09340512 14.85007192 11.59426078
15.86166816 15.10231527 13.44061098
0.96669563 17.25201682 0.98125035
4.44455703 2.18475290 6.41162763
0.52202450 2.12618416 0.53429689
5.43516303 4.52931694 5.79343954
17.02128648 1.90777470 8.93228077
4.17606473 2.63248491 15.23891130
0.90529565 3.97371991 8.63331507
5.37852840 3.19980429 12.79071260
2.46375059 0.98652182 16.83878294
17.38820275 0.30494179 16.47413740
4.90023578 8.20757519 2.38431714
3.05312946 9.76727885 1.40220129
3.70568406 6.81117365 6.19929571
1.12272981 7.79520080 5.71956723
2.87018335 9.15099480 7.07081119
3.94627016 11.00179396 15.13575781
3.66568155 8.80249722 13.62070946
3.18174342 6.58783899 16.42859065
1.24382408 11.58684709 0.60057621
1.84515933 13.47267699 7.87972039
16.91627877 13.40336385 7.61953836
0.52609850 11.58999968 9.15455562
0.39361882 14.10836026 10.01592486
5.65164604 15.05755781 12.11973366
2.69571055 12.86634647 16.50654174
17.56269745 12.65895205 16.33010941
7.27898696 17.29357022 0.87298487
9.48972670 2.50499971 6.41501697
7.62407796 2.12596960 1.63794849
8.53417295 3.46762747 3.82872579
5.35067018 0.76602784 8.66914488
6.84508761 16.96601889 10.64013187
10.65709919 2.59481826 15.81999642
6.53008727 1.90948352 10.71792765
10.25895282 5.25509770 15.15295812
11.30880712 3.54185154 13.40228052
8.83322476 1.19373339 17.20920441
7.67622670 4.76928696 1.54072998
7.50385756 7.43659850 1.23851538
10.44921786 8.79597363 5.14706049
12.19298062 9.96749940 3.30495856
11.16486891 11.38966209 5.23092903
7.12633801 6.51215534 9.03460738
4.78290137 5.41818893 8.16692665
5.73569782 4.52269618 10.43889314
9.98844883 7.88177614 14.78617038
11.45126618 9.50392209 12.79719818
8.86653294 9.47528357 13.01797954
8.59740025 6.28788795 16.89062454
7.12127389 11.95080099 0.75595489
8.50883414 15.40443525 2.31569531
8.71590185 7.77053824 7.08013727
4.54913634 13.45090630 8.43081628
6.81699014 8.93018236 11.26453582
7.17299100 14.36188855 10.01153101
11.50930003 14.67540479 12.13590413
8.52871897 15.18539575 12.12541255
8.56972272 12.55010876 16.36109872
5.62862147 12.61134658 16.35415038
0.02753860 6.53526222 3.72512193
0.25154824 4.35478226 2.09621086
15.65284435 5.63533387 2.43275239
14.14599409 2.04310007 9.18644017
15.70807294 1.80239911 15.13299665
12.59241375 3.02693773 11.11442338
15.19084163 4.32662374 14.60997572
13.72485744 2.39669821 13.45331029
14.56729868 17.60001891 16.52297414
11.69149204 0.52191661 17.08821571
13.56805229 5.82872590 0.85721554
16.62873823 8.92583026 4.47316683
17.37190699 11.36632347 3.95880166
14.79083384 10.54548100 3.32279217
16.34960699 6.83188232 6.00042091
15.71117416 8.39594866 13.62048189
13.81291263 8.83467723 11.78496436
13.07168520 5.15391627 16.02290520
13.13319300 11.47908422 1.19984435
15.57559286 13.93827146 5.36044173
12.97751576 14.10246400 1.07712238
14.23387355 15.10370982 3.33008108
14.37801891 12.84788377 7.98218496
16.03149112 13.96250472 14.59590689
13.49357572 13.68733674 10.49704410
17.15753004 14.85645453 12.40982080
14.35119574 14.88900489 12.71054705
11.46235029 12.67562786 16.92864419
16.57855145 5.88668549 11.37510838
5.66175231 3.25346705 3.40344564
2.46821153 1.61182135 8.70354833
5.05108530 5.46497063 14.48188035
1.43995585 8.95886186 16.90701603
1.73209442 6.85299715 8.42182332
5.28585583 8.39393876 15.89877067
6.24436336 10.24142444 13.67373002
0.72634749 14.56104326 0.32161130
5.68721377 15.67254418 2.57104217
2.48068968 15.70837083 2.79129524
4.13614494 14.02811994 14.37188088
2.57005633 15.20267654 11.91234938
8.29854092 0.52976718 8.59419829
5.51693891 1.57811856 17.51057956
10.49402726 10.63689016 15.30627483
5.75602270 5.67325118 17.39848694
7.09226037 14.75068799 17.49683164
11.40478460 15.53242842 2.99754767
10.13269322 13.97326723 14.48949211
13.58801639 17.03451807 1.39713340
11.01964022 1.90623488 9.06753435
15.54329465 11.13601160 6.10149879
13.60872211 6.40016720 13.38855368
11.33456946 7.08387663 17.15918925
17.12721703 15.82325211 3.23192889
12.78306904 10.85960123 10.08237366
16.01378728 16.90179045 14.06807894
14.32727979 13.09322750 16.54534843
6.78977369 1.50539110 5.49706038
0.40789276 2.02339364 6.37174630
0.20891668 5.81600790 10.83922734
0.37598955 6.09734074 16.42898133
2.64323604 4.34196845 6.21390575
3.59198832 14.72748480 6.02859185
3.92396896 15.80385899 0.08652291
4.19709022 12.58570778 11.54696463
8.07114647 3.98149456 11.85762849
9.55781629 7.92699658 9.77381216
7.24586907 3.84608033 8.12544540
7.61798423 8.55574999 4.60542511
9.96587681 13.00522363 2.21773386
9.58353561 12.62598136 11.58020116
15.47819786 17.24095616 8.90254905
13.68768206 3.59288545 2.78023534
12.72093992 4.47440831 8.67425174
11.53813369 0.78362966 12.58902705
11.27351297 4.24375534 0.51706222
13.52166866 11.40457196 13.12025090
15.82361116 7.06406230 11.06823800
16.00890565 13.25139957 2.34580798
2.82725535 3.76565477 1.15287956
4.00403413 13.25589971 1.99001178
10.54882380 1.46480292 3.95900533
10.30500574 15.45760025 0.15297190
16.44465212 2.78306561 12.54912394
13.53357086 6.31110260 5.39322524
5.00381474 12.21795114 7.85342388
17.38912314 11.03635566 10.13438598
10.19802208 11.87241429 6.16339347
1.34079318 2.22866404 2.94811817
0.49459058 16.48342437 10.85401908
3.01443285 3.88973190 13.40508773
1.91604156 6.84287217 0.89747869
4.62695618 10.84398377 4.62725392
4.76436169 12.79673419 1.34845640
15.11998631 6.60468218 15.68656839
3.20278702 15.49357846 8.69818911
3.77538087 17.54594565 6.97744477
4.27137414 0.09115536 15.33909270
10.69541208 4.11497545 4.91203763
15.27401434 3.95754488 0.52993279
8.88342072 3.35282951 14.27136052
9.69403768 10.37624805 3.33853866
7.19583717 7.59829242 13.42232860
9.45707034 6.47526149 5.02951036
10.40831706 0.22637950 6.97206217
10.00390019 0.15148475 15.27165603
16.76064695 4.29560557 4.32171622
13.67412150 1.79487009 0.21232785
13.11840415 16.16702301 10.92417052
16.85142395 5.81504544 8.26627373
13.76003312 9.07478959 1.53618116
9.39124756 5.62869634 8.25094785
14.71107894 6.53907903 7.89742012
14.54175145 8.56393580 6.61586094
15.90448479 11.41396773 14.98288598
15.34274645 1.60624790 7.03484412
11.96893478 13.02239478 8.57336832
5.04074132 4.12879968 3.17111948
2.82122324 2.25325588 9.53411563
4.75742707 6.05501926 13.59175716
2.12904151 9.38796440 16.15770663
1.30603038 7.75122370 8.91251641
6.38944323 8.45170074 15.92166970
6.86448946 10.78780072 14.40740945
1.06457503 15.23324222 17.21784353
5.93543501 15.01457114 3.41913652
2.61685320 16.72009078 3.21501814
5.00123430 14.63360812 14.70634132
2.91685637 15.73426642 10.99785829
8.97808856 17.61480746 9.25343179
5.51596425 2.68133809 17.57487483
11.58440376 10.56082533 15.47571614
5.11405652 5.71091847 0.58865118
7.89187271 15.21569100 16.89566197
11.42122226 14.98641359 3.95531173
11.07278403 14.53075218 14.66507188
14.69444097 17.03067392 1.44429478
10.38643246 2.47710845 9.77600200
16.11998971 10.55723787 6.84426628
12.68893023 6.95423736 13.63973815
11.96300923 7.89531247 16.75507786
17.72044800 16.08973676 4.12712919
13.31870019 10.06002261 9.54071898
15.22238196 17.41419443 13.48735564
13.78065226 12.99216753 15.58314447
5.23193570 2.41037653 2.83236703
2.25706243 0.63071922 9.17962660
6.15308889 5.37934851 14.41232025
0.42782701 9.06080465 16.47798401
2.64413338 6.63914505 9.01150734
4.98411916 8.78468791 16.89201991
5.94206933 10.97105677 12.90845807
17.34385283 14.56029510 0.16480005
5.62250828 16.69528366 2.98240810
2.33515363 15.02955459 3.64605652
3.25336934 14.61461789 14.67196231
2.47730926 16.02851237 12.64901560
8.00723254 17.50377300 7.83332905
5.10137106 1.25459743 0.77869595
10.05793940 10.15380352 16.20434822
5.73894850 4.60998236 17.10081213
6.16691480 15.11156018 17.02631802
11.24813904 16.59530562 3.23303736
9.34915068 14.60040756 14.94672375
13.30029463 17.71670928 2.22312550
11.09786383 0.91196791 9.55504053
14.49470678 10.82395338 6.25633962
13.29075338 5.61070469 12.68523946
10.89838671 7.43890619 0.39548750
16.54147093 16.73665282 3.02203546
11.74496669 10.77856286 9.70182596
16.95277779 17.25604317 13.59669435
14.39205749 14.19353060 16.66538327
7.12991332 1.30595766 6.51370293
6.13144687 0.66065148 5.20784741
7.63081771 1.49772157 4.80366872
1.30279919 2.05628034 5.74007842
17.69446726 1.05058026 6.30242511
17.37405125 2.75157190 5.94381780
0.71136334 4.99324483 11.37264103
0.73861376 6.74731757 11.13691366
17.14097892 6.39049261 16.93224782
0.25665028 6.29897692 15.35311796
0.53540083 5.01773372 16.55359403
2.69162175 4.14488803 5.12919446
2.56319422 3.38243250 6.71217395
1.73594009 4.92239559 6.39492037
2.85525511 15.45562902 5.67110134
4.59193781 15.17139852 5.89835251
3.51460490 13.82914581 5.39738425
2.97022221 16.29649083 17.60075356
4.71260041 16.55496349 17.63191537
4.04295164 15.02314679 17.03829866
3.48766242 11.89498552 12.03480553
3.88286311 12.71838500 10.50457581
5.19082681 12.12290941 11.53212206
8.71109974 3.18938644 12.25135632
8.53120513 4.34717497 10.92552321
8.07476685 4.81745094 12.57080346
9.62134644 7.41001052 10.74224348
9.09162620 8.90560629 9.94049567
10.58709395 8.10054122 9.41908741
7.64843858 4.19907399 7.16985773
8.10120326 3.59390111 8.76501531
6.67651606 2.92421449 7.95157571
7.35554083 9.53417537 5.03392476
7.81166377 8.69293948 3.53274954
6.74690053 7.89037270 4.72564236
9.56841761 12.88215430 3.23794356
9.29582167 12.45357142 1.54490918
10.95587154 12.53876643 2.19621108
8.60741265 12.19021176 11.84280433
9.56270745 12.85830057 10.50544183
10.35010651 11.86676641 11.76807540
14.51386137 16.79874448 8.60455120
16.27818006 16.69858298 8.38058470
15.60974108 17.07264242 9.98175200
13.13215197 2.79902495 2.26143258
14.43444499 3.10995299 3.42841886
12.98679491 4.13982333 3.42350487
11.78628554 5.01168722 8.88284650
13.56145150 5.07529263 9.05386453
12.82345177 4.39213473 7.58257599
11.51931941 0.32657238 13.58800813
10.50315461 0.81329599 12.21776931
12.10849019 0.11665723 11.93011623
11.74406526 3.25511839 0.50088520
11.11835237 4.53737976 1.56723954
10.28873240 4.15214322 0.04814198
13.76838542 10.93849438 14.08379940
14.43744899 11.85475974 12.70869016
12.80224566 12.21433333 13.29810393
16.50308526 7.92703735 10.88751843
15.24086703 6.92866927 10.13613272
15.36628877 12.37054502 2.32511030
15.76644714 13.86336982 1.46166882
17.05327789 12.94546615 2.26883943
3.60575310 2.99742432 1.14102236
2.74935324 4.19153374 0.14271887
3.14753610 4.56751415 1.83519964
0.19506900 10.93786188 3.24161024
3.03151543 12.80147769 1.75592489
4.24788013 12.99150528 3.03186274
10.80954779 1.71935574 2.92108899
11.45593229 1.13539475 4.48491972
9.84076854 0.61894970 3.93291549
9.85529603 16.45480723 0.07771839
11.35648764 15.54037435 17.57310241
9.81271503 14.81201734 17.12895757
16.47118513 1.79331737 12.07157999
16.19048033 3.52986047 11.78583534
17.45584911 3.01479428 12.92018510
13.62243808 6.70612726 4.37046512
13.65501551 5.22023370 5.35581924
12.51818528 6.53011538 5.75491427
4.15432148 11.57154340 7.57054878
5.62344453 12.41399411 6.96229706
5.61452852 11.69980389 8.60476443
17.29433642 11.66901594 11.03231451
16.38082452 10.83755603 9.72957895
0.12562789 10.03355522 10.42939899
3.76850423 9.20739638 7.43624358
3.28161141 9.27484588 12.86561900
15.73048173 7.98085782 14.50149949
6.91926258 8.11097667 10.74689909
6.34328018 14.20624545 9.51396484
4.11854229 7.67774494 2.64571709
6.74641308 7.57255866 1.84354087
6.41399942 11.28429848 0.91471176
9.25705540 12.15220715 5.65886851
10.61697597 12.76558850 6.64938881
9.97219251 11.11904961 6.93842433
0.58148564 9.50426916 1.79673529
4.05957717 10.52774671 5.01159829
--------------------------------------------------------------------------------------------------------
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
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2071851. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37187. kBytes
fftplans : 200616. kBytes
grid : 452822. kBytes
one-center: 1234. kBytes
wavefun : 1349992. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 57 NGY = 57 NGZ = 57
(NGX =180 NGY =180 NGZ =180)
gives a total of 185193 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1226.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1419
Maximum index for augmentation-charges 4273 (set IRDMAX)