vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.12.02 08:12:09
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- 70 1.65 72 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 1.96
3 0.067 0.173 0.097- 217 1.49 130 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 1.96
6 0.229 0.071 0.915- 226 1.49 75 1.67 78 1.73 171 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 1.86 161 1.90
10 0.236 0.297 0.374- 113 1.66 82 1.67 73 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 1.65 173 1.90 160 1.90 163 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 1.91
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 1.70 167 1.88 165 1.94 182 2.02
19 0.225 0.854 0.104- 209 1.88 192 1.89 167 1.90 166 1.90
20 0.024 0.743 0.490- 89 1.63 91 1.64 90 1.65 92 1.65
21 0.230 0.710 0.881- 85 1.66 128 1.69 94 1.70 168 1.90
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 1.72 193 1.87 168 1.92 169 1.97
24 0.417 0.062 0.020- 96 1.62 98 1.66 106 1.69 171 2.00
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 1.66 99 1.67 107 1.68 158 1.96
27 0.552 0.164 0.272- 227 1.49 99 1.68 97 1.68 210 1.87
28 0.378 0.035 0.546- 103 1.65 101 1.69 100 1.69 170 1.94
29 0.581 0.060 0.925- 234 1.48 102 1.64 138 1.68 106 1.68
30 0.359 0.189 0.648- 77 1.65 103 1.66 114 1.67 194 1.86
31 0.579 0.207 0.828- 229 1.47 104 1.64 105 1.64 102 1.64
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 1.85
36 0.562 0.375 0.901- 104 1.66 115 1.69 118 1.69 181 1.87
37 0.411 0.506 0.725- 231 1.49 117 1.65 123 1.65 164 1.86
38 0.576 0.527 0.787- 117 1.63 116 1.68 115 1.71 172 1.91
39 0.399 0.728 0.968- 119 1.64 127 1.70 128 1.70 174 1.88
40 0.513 0.442 0.309- 232 1.49 121 1.66 109 1.67 197 1.85
41 0.403 0.887 0.080- 120 1.64 96 1.66 166 1.88 174 1.91
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 1.93 176 1.96
44 0.396 0.870 0.637- 124 1.65 93 1.68 101 1.68 126 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 1.68 200 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 1.64 129 1.64
50 0.716 0.156 0.535- 134 1.67 132 1.67 202 1.85 178 1.93
51 0.898 0.013 0.884- 133 1.63 137 1.68 79 1.69 184 1.92
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- 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 1.86
55 0.981 0.426 0.281- 140 1.63 143 1.63 83 1.64 129 1.65
56 0.760 0.579 0.131- 239 1.48 110 1.65 142 1.67 147 1.67
57 0.905 0.590 0.249- 141 1.64 140 1.66 142 1.67 179 1.88
58 0.834 0.399 0.368- 241 1.48 242 1.49 143 1.67 213 1.86
59 0.804 0.315 0.845- 223 1.50 135 1.64 146 1.65 180 1.87
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 1.88 206 1.91
62 0.728 0.718 0.007- 149 1.66 147 1.68 156 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 1.90
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 1.67 151 1.71 183 2.00
67 0.903 0.716 0.886- 243 1.49 152 1.65 95 1.67 185 1.95
68 0.737 0.837 0.655- 237 1.47 153 1.65 155 1.68 125 1.68
69 0.894 0.851 0.759- 152 1.63 154 1.68 155 1.69 184 1.91
70 0.052 0.974 0.055- 1 1.65 18 1.70
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 1.68 5 1.69
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 1.73
79 0.982 0.015 0.930- 1 1.68 51 1.69
80 0.276 0.463 0.135- 395 0.98 12 1.67
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 1.66 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- 16 1.65 11 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 1.68 23 1.72
94 0.150 0.726 0.932- 16 1.68 21 1.70
95 0.990 0.712 0.922- 67 1.67 16 1.67
96 0.409 0.975 0.049- 24 1.62 41 1.66
97 0.535 0.140 0.362- 27 1.68 25 1.69
98 0.430 0.119 0.092- 24 1.66 26 1.66
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 1.68 28 1.69
102 0.601 0.145 0.893- 29 1.64 31 1.64
103 0.368 0.107 0.605- 28 1.65 30 1.66
104 0.579 0.295 0.856- 31 1.64 36 1.66
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 1.68 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 1.65
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 1.72
117 0.499 0.534 0.735- 38 1.63 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 1.64 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 0.98 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 1.70 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 1.65
130 0.014 0.246 0.118- 49 1.64 3 1.65
131 0.883 0.316 0.137- 49 1.63 48 1.65
132 0.798 0.113 0.519- 50 1.67 47 1.67
133 0.887 0.100 0.854- 51 1.63 53 1.64
134 0.711 0.169 0.628- 52 1.64 50 1.67
135 0.857 0.242 0.825- 59 1.64 53 1.64
136 0.775 0.133 0.760- 52 1.64 53 1.65
137 0.820 0.992 0.933- 51 1.68 46 1.69
138 0.660 0.028 0.965- 29 1.68 46 1.69
139 0.765 0.327 0.048- 48 1.64 54 1.66
140 0.938 0.502 0.253- 55 1.63 57 1.66
141 0.979 0.639 0.224- 369 0.98 57 1.64
142 0.834 0.593 0.188- 56 1.67 57 1.67
143 0.922 0.383 0.339- 55 1.63 58 1.67
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 1.67 62 1.68
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 1.67
154 0.967 0.836 0.701- 22 1.67 69 1.68
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- 275 1.11 247 1.11 2 1.96 5 1.96
160 0.284 0.308 0.818- 248 1.11 276 1.11 14 1.90 8 1.91
161 0.080 0.506 0.955- 249 1.10 277 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 1.86 15 1.86
165 0.039 0.822 0.018- 281 1.10 253 1.10 16 1.91 18 1.94
166 0.319 0.884 0.145- 254 1.10 282 1.11 41 1.88 19 1.90
167 0.138 0.887 0.158- 283 1.10 255 1.11 18 1.88 19 1.90
168 0.232 0.792 0.812- 284 1.10 256 1.11 21 1.90 23 1.92
169 0.143 0.858 0.673- 257 1.11 285 1.11 22 1.97 23 1.97
170 0.469 0.029 0.485- 258 1.11 286 1.11 28 1.94 25 1.97
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- 288 1.11 260 1.11 38 1.91 43 1.93
173 0.324 0.320 0.982- 289 1.11 261 1.11 32 1.88 14 1.90
174 0.398 0.832 0.988- 290 1.10 262 1.10 39 1.88 41 1.91
175 0.642 0.875 0.169- 263 1.10 291 1.10 64 1.87 42 1.88
176 0.570 0.788 0.818- 264 1.11 292 1.11 45 1.96 43 1.96
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- 294 1.11 266 1.11 25 1.93 50 1.93
179 0.876 0.627 0.345- 295 1.10 267 1.10 57 1.88 63 1.90
180 0.768 0.359 0.756- 296 1.11 268 1.11 59 1.87 61 1.88
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- 298 1.11 270 1.11 65 1.99 18 2.02
183 0.720 0.611 0.569- 271 1.11 299 1.11 66 2.00 60 2.01
184 0.902 0.952 0.794- 300 1.11 272 1.11 69 1.91 51 1.92
185 0.807 0.737 0.934- 301 1.11 273 1.11 62 1.93 67 1.95
186 0.383 0.084 0.310- 302 1.09 304 1.09 303 1.11 4 1.88
187 0.023 0.114 0.360- 305 1.10 307 1.10 306 1.10 5 1.88
188 0.011 0.328 0.612- 308 1.10 309 1.11 157 1.44 7 1.94
189 0.020 0.344 0.928- 312 1.10 311 1.10 310 1.10 9 1.86
190 0.149 0.245 0.351- 314 1.08 315 1.10 313 1.10 10 1.85
191 0.201 0.831 0.340- 316 1.10 317 1.10 318 1.10 17 1.85
192 0.219 0.892 0.005- 319 1.09 321 1.10 320 1.10 19 1.89
193 0.235 0.710 0.652- 323 1.10 324 1.10 322 1.10 23 1.87
194 0.455 0.224 0.670- 325 1.09 326 1.10 327 1.10 30 1.86
195 0.539 0.446 0.552- 328 1.10 329 1.10 330 1.10 33 1.86
196 0.409 0.216 0.459- 331 1.09 333 1.10 332 1.10 35 1.85
197 0.429 0.482 0.260- 335 1.10 336 1.10 334 1.10 40 1.85
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- 342 1.10 340 1.10 341 1.10 45 1.86
200 0.872 0.971 0.503- 345 1.10 343 1.10 344 1.10 47 1.86
201 0.772 0.201 0.157- 346 1.10 347 1.10 348 1.10 48 1.87
202 0.718 0.251 0.490- 350 1.10 351 1.10 349 1.10 50 1.85
203 0.651 0.043 0.711- 352 1.10 353 1.10 354 1.10 52 1.86
204 0.636 0.238 0.029- 357 1.09 355 1.10 356 1.10 54 1.86
205 0.762 0.642 0.741- 358 1.10 359 1.10 360 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 1.10 367 1.10 368 1.10 3 1.85
209 0.224 0.748 0.112- 370 1.10 222 1.10 371 1.10 19 1.88
210 0.595 0.081 0.224- 372 1.10 373 1.10 374 1.10 27 1.87
211 0.580 0.871 0.009- 376 1.09 377 1.10 375 1.10 42 1.88
212 0.928 0.155 0.709- 379 1.10 380 1.10 378 1.10 53 1.85
213 0.763 0.354 0.305- 381 1.10 382 1.10 383 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 1.10 388 1.10 387 1.11 91 1.42
216 0.574 0.669 0.348- 399 1.10 400 1.10 398 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 1.49
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 1.47
238 0.951 0.326 0.467- 7 1.48
239 0.776 0.510 0.087- 56 1.48
240 0.529 0.317 0.466- 33 1.49
241 0.830 0.367 0.446- 58 1.48
242 0.820 0.482 0.374- 58 1.49
243 0.896 0.642 0.846- 67 1.49
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 1.10
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 1.11
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 1.11
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 1.11
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 1.11
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 1.11
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 1.11
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 1.10
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 1.10
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 1.09
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 1.09
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 1.10
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 0.98
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 1.10
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 1.11
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 0.98
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 = ( 0.0000000000, -0.0442750000, -17.7100000000)
A2 = ( 0.0000000000, 17.7100000000, 0.0442750000)
A3 = ( 17.7100000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5554.6023
direct lattice vectors reciprocal lattice vectors
17.710000000 0.000000000 0.000000000 0.056465274 0.000000000 0.000000000
0.000000000 17.710000000 0.044275000 0.000000000 0.056465627 -0.000141164
0.000000000 0.044275000 17.710000000 0.000000000 -0.000141164 0.056465627
length of vectors
17.710000000 17.710055344 17.710055344 0.056465274 0.056465803 0.056465803
position of ions in fractional coordinates (direct lattice)
0.051653390 0.039492100 0.989136370
0.228142000 0.062958250 0.432191780
0.067461870 0.173050520 0.097081360
0.314021010 0.163737690 0.300457730
0.041517790 0.134671440 0.462180030
0.228775430 0.071344600 0.915137370
0.024204470 0.312536010 0.504712140
0.246066680 0.211108910 0.790962160
0.099631550 0.400648370 0.967528030
0.236141230 0.297204410 0.374095330
0.085578760 0.562887670 0.042463320
0.262209140 0.546755750 0.093493520
0.131656820 0.428700320 0.383874770
0.269175250 0.369225350 0.904364570
0.266110420 0.543336820 0.823504360
0.066001390 0.727055620 0.975859830
0.182385460 0.807368260 0.440639130
0.046757150 0.890299920 0.103068200
0.224715970 0.853753700 0.104491150
0.023684520 0.742791250 0.489887100
0.230380630 0.709657360 0.881406730
0.036768360 0.851524610 0.639560110
0.234310500 0.802022480 0.703762790
0.416645480 0.061685990 0.019977330
0.553308320 0.078096000 0.432500310
0.418765690 0.194828050 0.145843270
0.552491610 0.164277180 0.271672300
0.378068650 0.035255750 0.546447330
0.580611040 0.060114010 0.924842150
0.358648100 0.189367420 0.647630580
0.579055070 0.207173180 0.827713620
0.420427810 0.338914070 0.022382540
0.488954080 0.389050420 0.479513470
0.611033200 0.569962460 0.238702630
0.349181050 0.287574450 0.505834210
0.561648090 0.374989400 0.901215110
0.411063000 0.505584360 0.725254960
0.575564170 0.526585600 0.786611350
0.399481250 0.728096680 0.967555200
0.512828990 0.442082610 0.308570330
0.402732330 0.887143150 0.079980340
0.564520350 0.836640940 0.107735440
0.571911740 0.702842930 0.890183590
0.396354870 0.869587140 0.636609930
0.557340110 0.798990860 0.708976130
0.751252290 0.020365310 0.992639040
0.874608620 0.073797860 0.479786650
0.821434830 0.265256650 0.089200910
0.961104300 0.291123280 0.179355310
0.716178020 0.156263230 0.534661470
0.898227440 0.012673700 0.883828460
0.694883130 0.137879190 0.713337800
0.859938700 0.157562100 0.787493580
0.697000700 0.312325230 0.986122910
0.981061030 0.425529330 0.281421840
0.759719700 0.579001260 0.131321010
0.905179250 0.589615520 0.249322770
0.834218040 0.398685870 0.368259240
0.803998110 0.314858950 0.844981720
0.722155540 0.570436320 0.675231820
0.829967370 0.430040950 0.706182520
0.728060500 0.718352030 0.006571030
0.878239180 0.727587820 0.380384120
0.736028830 0.865777840 0.122261600
0.886192370 0.815207320 0.209760050
0.745717790 0.711175100 0.521810680
0.903203660 0.715781400 0.885519810
0.737231030 0.836670300 0.654673110
0.893507130 0.850522600 0.758927780
0.052149710 0.974009480 0.055406570
0.250656290 0.122736030 0.362034310
0.029176300 0.119982630 0.030169220
0.306260510 0.254983470 0.327128150
0.960848300 0.105320900 0.504363680
0.235432500 0.148055400 0.860469300
0.050557140 0.224250790 0.487482500
0.303250280 0.179919700 0.722231090
0.138977960 0.055356780 0.950806490
0.981792720 0.014764140 0.930216680
0.275536270 0.462754140 0.134631120
0.171018080 0.551084530 0.079175680
0.208282280 0.384074080 0.350044930
0.062295240 0.440002410 0.322956930
0.160774910 0.516311490 0.399255290
0.221275560 0.620666120 0.854644710
0.205742410 0.496521060 0.769097090
0.178729170 0.371537310 0.927644870
0.068597660 0.654083000 0.033911700
0.102286220 0.760482680 0.444930570
0.953296210 0.754441370 0.430239320
0.028070390 0.654362330 0.516914490
0.020234340 0.796581840 0.565551940
0.316998150 0.849436630 0.684344080
0.150398720 0.726125780 0.932046400
0.989901730 0.712316440 0.922084100
0.408571330 0.975464750 0.049293330
0.535489750 0.140106770 0.362225690
0.430198230 0.118967960 0.092487210
0.481397920 0.194597040 0.216190050
0.302020810 0.042498920 0.489505640
0.384117170 0.957030610 0.600797960
0.601393490 0.145013640 0.893280430
0.368455920 0.106898370 0.605190720
0.578536370 0.295284190 0.855615930
0.638058900 0.198396470 0.756763440
0.498605060 0.066157970 0.971722440
0.432769700 0.268217170 0.086997740
0.422660240 0.418852920 0.069933110
0.588779960 0.495195110 0.290630180
0.687077240 0.561099890 0.186615390
0.628823510 0.641548330 0.295365840
0.401473860 0.366706950 0.510141580
0.269304670 0.305266260 0.461147750
0.323231330 0.254567200 0.589434960
0.562891400 0.443639420 0.834905160
0.645261310 0.535028410 0.722597300
0.499316770 0.533776190 0.735063780
0.484569970 0.353835890 0.953733740
0.400420170 0.673804200 0.042685200
0.478282100 0.868619950 0.130756370
0.491051940 0.437537940 0.399781890
0.254971050 0.758871680 0.476048350
0.383665000 0.503286030 0.636055100
0.403000050 0.809940470 0.565303840
0.647808200 0.827031230 0.685257150
0.479435830 0.856248940 0.684664740
0.482123140 0.707440020 0.923833920
0.316043370 0.711313030 0.923441580
0.000632440 0.369013790 0.210340030
0.013589090 0.245860000 0.118363120
0.883052160 0.315993040 0.137366030
0.798474010 0.113368020 0.518714860
0.886711750 0.099556180 0.854488800
0.710611240 0.169140340 0.627578960
0.857149630 0.242161120 0.824956280
0.774644350 0.133393610 0.759644850
0.820067160 0.991739720 0.932974260
0.660093750 0.027819930 0.964890780
0.765305770 0.327207340 0.048402910
0.937692120 0.501655220 0.252578590
0.979311100 0.639354290 0.223534820
0.833685060 0.593369260 0.187622370
0.922226390 0.383458540 0.338815410
0.885956090 0.471864650 0.769084240
0.778707630 0.496905700 0.665441240
0.737373350 0.289173860 0.904737730
0.739953540 0.646319750 0.067749540
0.877518030 0.784834520 0.302678810
0.730792800 0.794472510 0.060820010
0.801592490 0.850831130 0.188033940
0.810050190 0.723434150 0.450716260
0.903257190 0.786138510 0.824161880
0.759991050 0.770959240 0.592718470
0.966713490 0.836456990 0.700723930
0.808247470 0.838691120 0.717704520
0.645439450 0.714119200 0.955880530
0.935287310 0.330055090 0.642298610
0.319235120 0.182909820 0.192176490
0.139141580 0.090664080 0.491448240
0.284441240 0.307869960 0.817723340
0.080043340 0.505664480 0.954659290
0.096836400 0.386714270 0.475540560
0.297284240 0.473222840 0.897728440
0.351146170 0.577406970 0.772090910
0.038958170 0.822095900 0.018159870
0.318919690 0.884157200 0.145174600
0.137856240 0.886632820 0.157611250
0.231569750 0.791522710 0.811512190
0.142973770 0.858065860 0.672634070
0.468507530 0.028742180 0.485273760
0.311294640 0.088330660 0.988739670
0.591050280 0.599137290 0.864273000
0.324216570 0.319531140 0.982410330
0.398386660 0.831905670 0.987963390
0.641785690 0.875438360 0.169257350
0.570176350 0.787578920 0.818153140
0.764851200 0.959946600 0.078889520
0.621961800 0.106081170 0.512000810
0.876089870 0.626607720 0.344522800
0.767521550 0.359468390 0.755988350
0.639013580 0.398395500 0.968898320
0.964865370 0.891052100 0.182491750
0.720271020 0.611389680 0.569303990
0.901842610 0.952109620 0.794357930
0.807150540 0.737294800 0.934237630
0.383176320 0.084044380 0.310393020
0.022746290 0.114194610 0.359782400
0.010975600 0.328375040 0.612039940
0.020369760 0.344237090 0.927666930
0.148639050 0.244798840 0.350869890
0.200744880 0.831089600 0.340406090
0.219338430 0.891820880 0.004885540
0.235214680 0.710067400 0.652002520
0.455180300 0.223678230 0.669544240
0.538569080 0.446253610 0.551880980
0.408599610 0.216148480 0.458805500
0.428946490 0.482030400 0.260046590
0.560893610 0.732941280 0.125224950
0.539358010 0.711581100 0.653879230
0.871552340 0.971336430 0.502684870
0.772376360 0.200942320 0.156986750
0.717664220 0.250854530 0.489794000
0.651397330 0.042619370 0.710842860
0.635966910 0.238034890 0.029196060
0.761899580 0.642057530 0.740838560
0.892492930 0.396642980 0.624971090
0.902082270 0.745988700 0.132456690
0.159111170 0.212230950 0.065097660
0.224219040 0.747937460 0.112366560
0.595439170 0.081221900 0.223546320
0.579696550 0.871368390 0.008637600
0.928164720 0.154826150 0.708589720
0.763290660 0.354449910 0.304529940
0.280818800 0.689187910 0.443445730
0.980329800 0.620720020 0.572240880
0.574161750 0.668943720 0.348017700
0.075394120 0.125653640 0.166466300
0.025600500 0.930677070 0.612875160
0.169662750 0.219210620 0.756921950
0.107224520 0.386116590 0.050676380
0.259733200 0.611659180 0.261279160
0.267216230 0.721903060 0.076140960
0.852827160 0.370803120 0.885746380
0.178660240 0.874402500 0.491145630
0.210702390 0.990209870 0.393983330
0.241172950 0.004544180 0.866126070
0.603342260 0.230844860 0.277359550
0.861898130 0.221309110 0.029922800
0.501134620 0.188065600 0.805836280
0.545915160 0.584532900 0.188511500
0.405244850 0.428026550 0.757895460
0.533085330 0.364294700 0.283992680
0.587680190 0.011313380 0.393679400
0.564855110 0.007141490 0.862318240
0.945794050 0.240188060 0.244026890
0.771864470 0.099418170 0.011989150
0.738456710 0.911029240 0.616836280
0.950705340 0.325971370 0.466757410
0.775687860 0.510471260 0.086740890
0.529488110 0.316502160 0.465892030
0.829747210 0.367156520 0.445929990
0.819900190 0.481515230 0.373566400
0.896445460 0.642251700 0.846012760
0.866111050 0.088531950 0.397224400
0.673995110 0.733628100 0.484097590
0.284045780 0.232423690 0.179058130
0.158984060 0.126833250 0.538346450
0.267776350 0.341228880 0.767462290
0.118892420 0.529796750 0.912349330
0.072651630 0.437493340 0.503247680
0.359590840 0.476328620 0.899021440
0.386084850 0.608170910 0.813518320
0.057961510 0.860004290 0.972210250
0.333028540 0.846969300 0.193062480
0.145401980 0.943741000 0.181536880
0.280332090 0.825589860 0.830397590
0.162481010 0.888033460 0.620997080
0.504466820 0.993363760 0.522497560
0.311083870 0.150624780 0.992370120
0.652629810 0.594688320 0.873840550
0.287962230 0.321748670 0.033238350
0.443471630 0.858049480 0.954018180
0.642790930 0.844604970 0.223337760
0.623180470 0.818924950 0.828067300
0.827326700 0.959573350 0.081552500
0.586126740 0.138405290 0.552004630
0.908735020 0.593845490 0.386463370
0.715506710 0.390884150 0.770171550
0.674384280 0.444125020 0.946080060
0.998324910 0.906015580 0.233039480
0.750628640 0.566165360 0.538719310
0.857083080 0.981154550 0.761567230
0.776299140 0.731665550 0.879906520
0.295084270 0.135364860 0.159930380
0.127357410 0.035295340 0.518330130
0.346678650 0.302879690 0.813795610
0.022878460 0.511563620 0.930433880
0.148365440 0.374510230 0.508837230
0.280191330 0.495329330 0.953812530
0.333973950 0.618648790 0.728879620
0.977276130 0.819707860 0.009305480
0.315121680 0.941915960 0.168402490
0.129734280 0.848323580 0.205875580
0.181640480 0.824764300 0.828456370
0.137620170 0.904710290 0.714230130
0.449662500 0.987231180 0.442311070
0.287875010 0.070121500 0.043969280
0.566494500 0.571921060 0.914982960
0.323402560 0.259495410 0.965602040
0.346085500 0.852413170 0.961395710
0.632790560 0.935476500 0.182554340
0.525844600 0.823101400 0.843970850
0.748508510 0.998507570 0.125529390
0.626519100 0.049928220 0.539527980
0.816924750 0.609135180 0.353265930
0.749678690 0.314935780 0.716275520
0.614334130 0.418504040 0.022331310
0.931661910 0.942710530 0.170640060
0.661665360 0.606960340 0.547816260
0.954813290 0.971980170 0.767741070
0.810652930 0.799414960 0.941015430
0.402410670 0.072735230 0.367798020
0.346122730 0.036438560 0.294062530
0.430667480 0.083492590 0.271240470
0.073273100 0.115925250 0.324115100
0.998980880 0.056823850 0.355868160
0.980648270 0.152916640 0.335619300
0.039462710 0.281846280 0.642159290
0.040753810 0.380887250 0.628848880
0.966974010 0.358423480 0.956084010
0.013602730 0.355639450 0.866918010
0.029523420 0.283253900 0.934703220
0.151399000 0.233663740 0.289621370
0.144254890 0.190629340 0.379004740
0.097326080 0.277701100 0.361090930
0.159041990 0.872308720 0.320220290
0.257144990 0.856014310 0.333052090
0.196502190 0.780375250 0.304764780
0.165414980 0.919772280 0.993831370
0.263762970 0.934121140 0.995590930
0.226167070 0.847720680 0.962072200
0.195253900 0.671165480 0.679548590
0.217452920 0.717603460 0.593143750
0.291391970 0.683794920 0.651164430
0.491427480 0.178861010 0.691776190
0.481106180 0.244261660 0.616912660
0.455266720 0.270880520 0.709813860
0.542229330 0.417052700 0.606563720
0.512107220 0.501577230 0.561292810
0.596663390 0.455907620 0.531851350
0.431281120 0.236023660 0.404847980
0.456932190 0.201788280 0.494918990
0.376580870 0.164175120 0.448987900
0.413989340 0.537314850 0.284241940
0.439863360 0.489749550 0.199477670
0.379854130 0.444582420 0.266834690
0.538468200 0.726048200 0.182831370
0.523136400 0.701886480 0.087233720
0.616860130 0.706462730 0.124009660
0.484302130 0.687112890 0.668707190
0.538149140 0.724702090 0.593192650
0.582750090 0.668603340 0.664487600
0.817162900 0.946502800 0.485858340
0.916800400 0.940598060 0.473212010
0.879003770 0.961813920 0.563622360
0.741120070 0.156194910 0.127692410
0.814610970 0.173567820 0.193586610
0.732723120 0.231924450 0.193309140
0.664812530 0.281324260 0.501572360
0.765039410 0.284665190 0.511228940
0.723464230 0.246194430 0.428152230
0.650399490 0.016814000 0.767250600
0.592952400 0.044440600 0.689879690
0.683697020 0.004877840 0.673637280
0.662676500 0.182144460 0.028282620
0.627164220 0.254636480 0.088494610
0.580373590 0.233000970 0.002718350
0.775896390 0.615705340 0.795245590
0.813546140 0.667348390 0.717599670
0.721162600 0.687882770 0.750881080
0.930738040 0.445275490 0.614766710
0.859607030 0.389080190 0.572339510
0.865920850 0.696341410 0.131287990
0.888305310 0.780578210 0.082533530
0.961096590 0.728566550 0.128110640
0.203177980 0.168742440 0.064428140
0.154652260 0.236289470 0.008058660
0.177082830 0.257463230 0.103625050
0.009470660 0.617585690 0.183038410
0.169369310 0.722415520 0.099148780
0.238025280 0.732973840 0.171194960
0.610125180 0.095558580 0.164940090
0.646706120 0.062493610 0.253242220
0.555577790 0.033560220 0.222073150
0.554162640 0.927739790 0.004388390
0.639057450 0.875893850 0.992270040
0.551990180 0.834984640 0.967191280
0.929802640 0.098935650 0.681625070
0.913707330 0.197030270 0.665490420
0.985229880 0.167768110 0.729541790
0.768252840 0.376742680 0.246779510
0.770302100 0.292836170 0.302417800
0.705925360 0.366959940 0.324952810
0.232942880 0.652808010 0.427473110
0.315778910 0.700170130 0.393128010
0.315376280 0.659844190 0.485870380
0.974888300 0.656456960 0.622942660
0.923423650 0.609637010 0.549383340
0.005677280 0.566533250 0.588898870
0.211491200 0.519369430 0.419889530
0.183988970 0.523246740 0.726460700
0.887104900 0.448423560 0.818831140
0.389555520 0.457014630 0.606826600
0.356171880 0.801269110 0.537208630
0.231472250 0.432947290 0.149391140
0.379871470 0.426636920 0.104096040
0.360577560 0.636269560 0.051649450
0.520989980 0.684875230 0.319529560
0.597692160 0.719318220 0.375459560
0.561516490 0.626436390 0.391780030
0.031492290 0.536582430 0.101453150
0.227740430 0.593882750 0.282981270
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.056465274 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.056465627 -0.000141164 0.000000000 1.000000000 0.000000000
0.000000000 -0.000141164 0.056465627 0.000000000 0.000000000 1.000000000
Length of vectors
0.056465274 0.056465803 0.056465803
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 815
number of dos NEDOS = 301 number of ions NIONS = 402
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 729000
max r-space proj IRMAX = 1496 max aug-charges IRDMAX= 4587
dimension x,y,z NGX = 90 NGY = 90 NGZ = 90
dimension x,y,z NGXF= 180 NGYF= 180 NGZF= 180
support grid NGXF= 180 NGYF= 180 NGZF= 180
ions per type = 69 88 59 186
NGX,Y,Z is equivalent to a cutoff of 8.45, 8.45, 8.45 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.90, 16.90, 16.90 a.u.
SYSTEM = MT from job 862 (LKU-24) GPU test-2
POSCAR = MT from job 862 (LKU-24) GPU test-2
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 28.88 28.88 28.88*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.717E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1226.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.82 93.24
Fermi-wavevector in a.u.,A,eV,Ry = 0.989359 1.869618 13.317813 0.978832
Thomas-Fermi vector in A = 2.120952
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 202
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5554.60
direct lattice vectors reciprocal lattice vectors
17.710000000 0.000000000 0.000000000 0.056465274 0.000000000 0.000000000
0.000000000 17.710000000 0.044275000 0.000000000 0.056465627 -0.000141164
0.000000000 0.044275000 17.710000000 0.000000000 -0.000141164 0.056465627
length of vectors
17.710000000 17.710055344 17.710055344 0.056465274 0.056465803 0.056465803
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.05165339 0.03949210 0.98913637
0.22814200 0.06295825 0.43219178
0.06746187 0.17305052 0.09708136
0.31402101 0.16373769 0.30045773
0.04151779 0.13467144 0.46218003
0.22877543 0.07134460 0.91513737
0.02420447 0.31253601 0.50471214
0.24606668 0.21110891 0.79096216
0.09963155 0.40064837 0.96752803
0.23614123 0.29720441 0.37409533
0.08557876 0.56288767 0.04246332
0.26220914 0.54675575 0.09349352
0.13165682 0.42870032 0.38387477
0.26917525 0.36922535 0.90436457
0.26611042 0.54333682 0.82350436
0.06600139 0.72705562 0.97585983
0.18238546 0.80736826 0.44063913
0.04675715 0.89029992 0.10306820
0.22471597 0.85375370 0.10449115
0.02368452 0.74279125 0.48988710
0.23038063 0.70965736 0.88140673
0.03676836 0.85152461 0.63956011
0.23431050 0.80202248 0.70376279
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position of ions in cartesian coordinates (Angst):
0.91478154 0.74319910 17.51935363
4.04039482 1.13412590 7.65690390
1.19474972 3.06902299 1.72697270
5.56131209 2.91309726 5.32835588
0.73528006 2.40549422 8.19117091
4.05161287 1.30403057 16.21024160
0.42866116 5.55735887 8.95228953
4.35784090 3.77375865 14.01728670
1.76447475 7.13831994 17.15266012
4.18206118 5.28005317 6.63838702
1.51559984 9.97062070 0.77694725
4.64372387 9.68718376 1.67997785
2.33164228 7.60927872 6.81740288
4.76709368 6.57902169 16.03264399
4.71281554 9.65895574 14.60831845
1.16888462 12.91936122 17.31466798
3.23004650 14.31800118 7.83946522
0.82806913 15.77177493 1.86475585
3.97971983 15.12460437 1.88833821
0.41945285 13.17652279 8.70878762
4.08004096 12.60705613 15.64113327
0.65116766 15.10881737 11.36431080
4.14963895 14.23497722 12.49914856
7.37879145 1.09334338 0.35652966
9.79909035 1.40222911 7.66303819
7.41634037 3.45686198 2.59151032
9.78462641 2.92137715 4.81858981
6.69559579 0.64857329 9.67914316
10.28262152 1.10556650 16.38161602
6.35165785 3.38237085 11.47792181
10.25506529 3.70568404 14.66798080
7.44577652 6.00315917 0.41140020
8.65937676 6.91131340 8.50940876
10.82139797 10.10460373 4.25265867
6.18399640 5.11533932 8.97105622
9.94678767 6.68096357 15.97712225
7.27992573 8.98600968 12.86665009
10.19324145 9.36065819 13.95420159
7.07481294 12.93743071 17.16763907
9.08220141 7.84294497 5.48435375
7.13238956 15.71484632 1.45573008
9.99765540 14.82168103 1.94503692
10.12855692 12.48676117 15.79626975
7.01944475 15.42857415 11.31286283
9.87049335 14.18151805 12.59134258
13.30467806 0.40461873 17.58053907
15.48931866 1.32820265 8.50028897
14.54761084 4.70164464 1.59149235
17.02115715 5.16373425 3.18927202
12.68351273 2.79109394 9.47577319
15.90760796 0.26358273 15.65316315
12.30638023 2.47342349 12.63931704
15.22951438 2.82529107 13.95348736
12.34388240 5.57494042 17.47806494
17.37459084 7.54858439 5.00282110
13.45463589 10.25992655 2.35133037
16.03072452 10.45312962 4.44161148
14.77400149 7.07703144 6.53952296
14.23880653 5.61356357 14.97856664
12.78937461 10.13232312 11.98361160
14.69872212 7.64729146 12.52553249
12.89395145 12.72230538 0.14817798
15.55361588 12.90242180 6.76881672
13.03507058 15.33833868 2.20358525
15.69446687 14.44660876 3.75094379
13.20666206 12.61801419 9.27275442
15.99573682 12.71569498 15.71424706
13.05636154 14.84641666 11.63130436
15.82401127 15.09635677 13.47826787
0.92357136 17.25216102 1.02437462
4.43912290 2.18968416 6.41706177
0.51671227 2.12622812 0.53960912
5.42387363 4.53024085 5.80472893
17.01662339 1.88756384 8.93694386
4.16950958 2.66015841 15.24546646
0.89536695 3.99306478 8.64324378
5.37056246 3.21835467 12.79867855
2.46129967 1.02246553 16.84123386
17.38754907 0.30265826 16.47479109
4.87974734 8.20133661 2.40480557
3.02873020 9.76321253 1.42660056
3.68867918 6.81745020 6.21630059
1.10324870 7.80674160 5.73904834
2.84732366 9.16155352 7.09367088
3.91879017 11.02983638 15.16323781
3.64369808 8.82743975 13.64269293
3.16529360 6.62099724 16.44504046
1.21486456 11.58531137 0.62953573
1.81148896 13.48784756 7.91339077
16.88287588 13.38020551 7.65294125
0.49712661 11.61164325 9.18352751
0.35835016 14.13250420 10.05119352
5.61403724 15.07382205 12.15734246
2.66356133 12.90095392 16.53869096
17.53115964 12.65594943 16.36164722
7.23579825 17.27766318 0.91617358
9.48352347 2.49732844 6.42122020
7.61881065 2.11101744 1.64321580
8.52555716 3.45588539 3.83734157
5.34878855 0.77432874 8.67102652
6.80271508 16.97561243 10.68250440
10.65067871 2.60774156 15.82641689
6.52535434 1.91996495 10.72266058
10.24587911 5.26736540 15.16603183
11.30002312 3.54710719 13.41106453
8.83029561 1.21468066 17.21213356
7.66435139 4.75397791 1.55260529
7.48531285 7.42098150 1.25706009
10.42729309 8.78277305 5.16898525
12.16813792 9.94534145 3.32980125
11.13646436 11.37489825 5.25933358
7.11010206 6.51696660 9.05084333
4.76938571 5.42668278 8.18044232
5.72442685 4.53448234 10.45016410
9.96880669 7.89381955 14.80581252
11.42757780 9.50734614 12.82088657
8.84290000 9.48572127 13.04161248
8.58173417 6.30866017 16.90629062
7.09144121 11.93496227 0.78578757
8.47037599 15.38904855 2.35415346
8.69652986 7.76649726 7.09950926
4.51553730 13.46069449 8.46441532
6.79470715 8.94135693 11.28681881
7.13713089 14.36907455 10.04739112
11.47268322 14.67706284 12.17252093
8.49080855 15.19448226 12.16332297
8.53840081 12.56966550 16.39242063
5.59712808 12.63823914 16.38564377
0.01120051 6.54454703 3.74146002
0.24066278 4.35942113 2.10709631
15.63885375 5.60231862 2.44674298
14.14097472 2.03071373 9.19145954
15.70366509 1.80097244 15.13740450
12.58492506 3.02326148 11.12191207
15.18011995 4.32519837 14.62069740
13.71895144 2.39603411 13.45921630
14.52338940 17.60501788 16.56688342
11.69026031 0.53541150 17.08944744
13.55356519 5.79698503 0.87170264
16.60652745 8.89549686 4.49537761
17.34359958 11.33286148 3.98710907
14.76456241 10.51687658 3.34906360
16.33262937 6.80605180 6.01739854
15.69028235 8.39077416 13.64137370
13.79091213 8.82966236 11.80696486
13.05888203 5.16132632 16.03570837
13.10457719 11.44932238 1.22846016
15.54084431 13.91282045 5.39519027
12.94234049 14.07280096 1.11229765
14.19620300 15.07654451 3.36775163
14.34598886 12.83197426 8.01421501
15.99668483 13.95900278 14.63071318
13.45944150 13.67993075 10.53117832
17.12049591 14.84467784 12.44685493
14.31406269 14.88499610 12.74768010
11.43073266 12.68937264 16.96026181
16.56393826 5.87371341 11.38972157
5.65365398 3.24784153 3.41154397
2.46419738 1.62741973 8.70756248
5.03745436 5.48858169 14.49551129
1.41756755 8.99758548 16.92940432
1.71497264 6.86976428 8.43894509
5.26490389 8.42052342 15.91972261
6.21879867 10.26006176 13.69929471
0.68994919 14.56012242 0.35800959
5.64806771 15.66485162 2.61018823
2.44143401 15.70924548 2.83055091
4.10110027 14.05379690 14.40692555
2.53206547 15.22612725 11.95034025
8.29726836 0.53050950 8.59547085
5.51302807 1.60811244 17.51449040
10.46750046 10.64898709 15.33280163
5.74187545 5.70239271 17.41263419
7.05542775 14.77679149 17.53366426
11.36602457 15.51150722 3.03630770
10.09782316 13.98424640 14.52436217
13.54551475 17.00414712 1.43963503
11.01494348 1.90136636 9.07223109
15.51555160 11.11247647 6.12924184
13.59280665 6.39965657 13.40446914
11.31693050 7.09848228 17.17682821
17.08776570 15.78861251 3.27138022
12.75599976 10.85291717 10.10944294
15.97163262 16.89703157 14.11023359
14.29463606 13.09885428 16.57799215
6.78605263 1.50216862 5.50078145
0.40283680 2.03831591 6.37680227
0.19437788 5.84262003 10.85376614
0.36074845 6.13751132 16.44422243
2.63239758 4.35092222 6.22474422
3.55519182 14.73366830 6.06538835
3.88448360 15.79436409 0.12600828
4.16565198 12.60416107 11.57840286
8.06124311 3.99098552 11.86753184
9.53805841 7.92758596 9.79357003
7.23629909 3.84830319 8.13501538
7.59664234 8.54827195 4.62676700
9.93342583 12.98593440 2.25018484
9.55203036 12.63105178 11.61170642
15.43519194 17.22462455 8.94555497
13.67878534 3.56563908 2.78913206
12.70983334 4.46431936 8.68535832
11.53624671 0.78626161 12.59091402
11.26297398 4.21689056 0.52760122
13.49324156 11.40363948 13.14867799
15.80604979 7.05221777 11.08579937
15.97587700 13.21732440 2.37883663
2.81785882 3.76149232 1.16227608
3.97091920 13.25094745 2.02312671
10.54522770 1.44833736 3.96260143
10.26642590 15.43231662 0.19155173
16.43779719 2.77334393 12.55597887
13.51787759 6.29079097 5.40891851
4.97330095 12.22515145 7.88393767
17.36164076 11.01828752 10.16186836
10.16840459 11.86240176 6.19301095
1.33522987 2.23269626 2.95368149
0.45338486 16.50942596 10.89522481
3.00472730 3.91573280 13.41479328
1.89894625 6.84036851 0.91457400
4.59987497 10.84405221 4.65433513
4.73239943 12.78827433 1.38041866
15.10356900 6.60613968 15.70298570
3.16407285 15.50741375 8.73690328
3.73153933 17.55406041 7.02128632
4.27117294 0.11882516 15.33929389
10.68519142 4.10054256 4.92225829
15.26421588 3.92070917 0.53973125
8.87509412 3.36632018 14.27968712
9.66815748 10.36042401 3.36441886
7.17688629 7.61390602 13.44127947
9.44094119 6.46423291 5.04563951
10.40781616 0.21779012 6.97256307
10.00358400 0.16465493 15.27197222
16.75001263 4.26453483 4.33235055
13.66971976 1.76122661 0.21672959
13.07806833 16.16163827 10.96450634
16.83699157 5.79361865 8.28070611
13.73743200 9.04428647 1.55878228
9.37723443 5.62588062 8.26496098
14.69482309 6.52208552 7.91367598
14.52043236 8.54417438 6.63718003
15.87604910 11.41173482 15.01132167
15.33882670 1.58548794 7.03876388
11.93645340 13.01398707 8.60584970
5.03045076 4.12415135 3.18141004
2.81560770 2.27005215 9.53973117
4.74231916 6.07714286 13.60686506
2.10558476 9.42309471 16.18116339
1.28666037 7.77028834 8.93188643
6.36835378 8.47558403 15.94275915
6.83756269 10.80672534 14.43433621
1.02649834 15.27372058 17.25592022
5.89793544 15.00837414 3.45663609
2.57506907 16.72169066 3.25680228
4.96468131 14.65796227 14.74289431
2.87753869 15.75456722 11.03717597
8.93410738 17.61560577 9.29741297
5.50929534 2.71150204 17.58154374
11.55807394 10.57061944 15.50204597
5.09981109 5.69964057 0.60289660
7.85388257 15.23829545 16.93365211
11.38382737 14.96784230 3.99270661
11.03652612 14.53982354 14.70132979
14.65195586 16.99765477 1.48677989
10.38030457 2.47559769 9.78212989
16.09369720 10.53411429 6.87055879
12.67162383 6.95665764 13.65704455
11.94334560 7.90734180 16.77474150
17.68033416 16.05585374 4.16724303
13.29363321 10.05064032 9.56578595
15.17894135 17.40996547 13.53079626
13.74825777 12.99675475 15.61553896
5.22594242 2.40439259 2.83836031
2.25549973 0.64802954 9.18118930
6.13967889 5.40003011 14.42573025
0.40517753 9.10098667 16.50063349
2.62755194 6.65510494 9.02808878
4.96218845 8.81451248 16.91395061
5.91467865 10.98854122 12.93584875
17.30756026 14.51743820 0.20109262
5.58080495 16.68878767 3.02411143
2.29759410 15.03292574 3.68361605
3.21685290 14.64325566 14.70847875
2.43725321 16.05404177 12.68907165
7.96352288 17.50344752 7.87703871
5.09826643 1.24379850 0.78180058
10.03261759 10.16923284 16.22967003
5.72745934 4.63841574 17.11230129
6.12917421 15.13880304 17.06405862
11.20672082 16.57537141 3.27445558
9.31270787 14.61449260 14.98316657
13.25608571 17.68912688 2.26733442
11.09565326 0.90811638 9.55725110
14.46773732 10.80342489 6.28330908
13.27680960 5.60922576 12.69918324
10.87985744 7.41269527 0.41401677
16.49973243 16.70295857 3.06377397
11.71809353 10.77352219 9.72869913
16.90974337 17.24776055 13.63972877
14.35666339 14.19930240 16.70077736
7.12669297 1.30442518 6.51692329
6.12983355 0.65834652 5.20946072
7.62712107 1.49066294 4.80736536
1.29766660 2.06738637 5.74521101
17.69195138 1.02210645 6.30494099
17.36728086 2.72301324 5.95058819
0.69888459 5.01992922 11.38511977
0.72174998 6.77335548 11.15377745
17.12510972 6.39001045 16.94811702
0.24090435 6.33675745 15.36886389
0.52285977 5.05781055 16.56613509
2.68127629 4.15100782 5.13953992
2.55475410 3.39282605 6.72061406
1.72364488 4.93407378 6.40721559
2.81663364 15.46276518 5.70972280
4.55403777 15.17475931 5.93625255
3.48005378 13.83393914 5.43193537
2.92949930 16.33316896 17.64147648
4.67124220 16.58736518 17.67327358
4.00541881 15.05572899 17.07583150
3.45794657 11.91642766 12.06452138
3.85109121 12.73501872 10.53634771
5.16055179 12.13883834 11.56239708
8.70318067 3.19825688 12.25927540
8.52039045 4.35318781 10.93633789
8.06277361 4.82872102 12.58279670
9.60288143 7.41285893 10.76070849
9.06941887 8.90778398 9.96270300
10.56690864 8.09767167 9.43927272
7.63798864 4.19790366 7.18030767
8.09226908 3.59558298 8.77394949
6.66924721 2.92742031 7.95884456
7.33175121 9.52843081 5.05771437
7.78998011 8.68229640 3.55443320
6.72721664 7.88536876 4.74532625
9.53627182 12.86640848 3.27008935
9.26474564 12.43427183 1.57598521
10.92459290 12.51694548 2.22748972
8.57699072 12.19837629 11.87322626
9.53062127 12.86073762 10.53752802
10.32050409 11.87038534 11.79767781
14.47195496 16.78407597 8.64645761
16.23653508 16.67894310 8.42222968
15.56715677 17.05867890 10.02433631
13.12523644 2.77186544 2.26834811
14.42676028 3.08245714 3.43610358
12.97652646 4.11594077 3.43377332
11.77382991 5.00445976 8.89530213
13.54884795 5.06405518 9.06646808
12.81255151 4.37905980 7.59347625
11.51857497 0.33174596 13.58875257
10.50118700 0.81758745 12.21973692
12.10827422 0.11621184 11.93033220
11.73600082 3.22703060 0.50894965
11.10707834 4.51353016 1.57851357
10.27841628 4.12656753 0.05845810
13.74112507 10.93935107 14.11105975
14.40790214 11.85051171 12.73823701
12.77178965 12.21564912 13.32855994
16.48337069 7.91304772 10.90723301
15.22364050 6.91595050 10.15335925
15.33545825 12.33801915 2.35594082
15.73188704 13.82769427 1.49622892
17.02102061 12.90858570 2.30109672
3.59828203 2.99128117 1.14849343
2.73889152 4.18504331 0.15318058
3.13613692 4.56426180 1.84659882
0.16772539 10.94554660 3.26895385
2.99953048 12.79836867 1.78790984
4.21542771 12.98854636 3.06431516
10.80531694 1.69964517 2.92531985
11.45316539 1.11797413 4.48768662
9.83928266 0.60418378 3.93440137
9.81422035 16.43046598 0.11879407
11.31770744 15.55601284 17.61188261
9.77574609 14.83040037 17.16592651
16.46680475 1.78232931 12.07596037
16.18175681 3.51887067 11.79455885
17.44842117 3.00347369 12.92761303
13.60575780 6.68303903 4.38714540
13.64205019 5.19951812 5.36878456
12.50193813 6.51324782 5.77116142
4.12541840 11.58015623 7.59945185
5.59244450 12.41741874 6.99329709
5.58531392 11.70735252 8.63397903
17.26527179 11.65343355 11.06137914
16.35383284 10.82099539 9.75657063
0.10054463 10.05937735 10.45448225
3.74550915 9.21662321 7.45923866
3.25844466 9.29886381 12.88878575
15.71062778 7.97783500 14.52135344
6.89902826 8.12059635 10.76713341
6.30780399 14.21426085 9.54944103
4.09937355 7.67411080 2.66488583
6.72752373 7.56034871 1.86243022
6.38582859 11.27062069 0.94288259
9.22673255 12.14328749 5.68919136
10.58512815 12.75574915 6.68123662
9.94445704 11.11153453 6.96615980
0.55772846 9.50736667 1.82049247
4.03328302 10.53019250 5.03789245
--------------------------------------------------------------------------------------------------------
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 2071853. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37189. 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 4274 (set IRDMAX)