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 08:12:34
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 1.70 159 1.96
3 0.067 0.173 0.097- 217 1.50 130 1.65 72 1.66 208 1.85
4 0.314 0.164 0.300- 73 1.69 71 1.72 186 1.88 158 1.95
5 0.042 0.135 0.462- 76 1.66 74 1.69 187 1.88 159 1.97
6 0.229 0.071 0.915- 226 1.48 75 1.67 78 1.73 171 1.98
7 0.024 0.313 0.505- 238 1.49 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 1.90
9 0.100 0.401 0.968- 220 1.50 87 1.65 189 1.86 161 1.91
10 0.236 0.297 0.374- 113 1.66 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 1.65 160 1.90 173 1.91 163 1.91
15 0.266 0.543 0.824- 86 1.66 85 1.68 164 1.86 163 1.89
16 0.066 0.727 0.976- 88 1.65 95 1.67 94 1.68 165 1.91
17 0.182 0.807 0.441- 224 1.49 89 1.64 122 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 1.89 166 1.89 167 1.90
20 0.024 0.743 0.490- 89 1.63 91 1.64 92 1.65 90 1.65
21 0.230 0.710 0.881- 85 1.65 128 1.69 94 1.70 168 1.91
22 0.037 0.852 0.640- 218 1.49 92 1.66 154 1.67 169 1.97
23 0.234 0.802 0.704- 93 1.72 193 1.87 168 1.92 169 1.98
24 0.417 0.062 0.020- 96 1.62 98 1.65 106 1.69 171 2.00
25 0.553 0.078 0.433- 233 1.50 97 1.69 178 1.92 170 1.97
26 0.419 0.195 0.146- 98 1.66 99 1.67 107 1.68 158 1.95
27 0.552 0.164 0.272- 227 1.48 97 1.69 99 1.69 210 1.87
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 1.64 106 1.68 138 1.68
30 0.359 0.189 0.648- 103 1.65 77 1.65 114 1.67 194 1.85
31 0.579 0.207 0.828- 229 1.47 104 1.64 105 1.64 102 1.65
32 0.420 0.339 0.022- 108 1.65 118 1.68 107 1.71 173 1.88
33 0.489 0.389 0.480- 240 1.49 121 1.65 112 1.69 195 1.85
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 1.68 196 1.85
36 0.562 0.375 0.901- 104 1.65 115 1.69 118 1.69 181 1.87
37 0.411 0.506 0.725- 231 1.49 117 1.65 123 1.65 164 1.86
38 0.576 0.527 0.787- 117 1.64 116 1.68 115 1.71 172 1.90
39 0.399 0.728 0.968- 119 1.64 128 1.70 127 1.70 174 1.87
40 0.513 0.442 0.309- 232 1.49 121 1.66 109 1.67 197 1.86
41 0.403 0.887 0.080- 120 1.65 96 1.66 166 1.88 174 1.90
42 0.565 0.837 0.108- 120 1.68 198 1.86 175 1.88 211 1.88
43 0.572 0.703 0.890- 127 1.70 156 1.76 172 1.92 176 1.97
44 0.396 0.870 0.637- 124 1.65 93 1.68 101 1.69 126 1.72
45 0.557 0.799 0.709- 125 1.73 126 1.77 199 1.86 176 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 1.49 131 1.65 139 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 1.66 132 1.67 202 1.85 178 1.93
51 0.898 0.013 0.884- 133 1.64 137 1.68 79 1.69 184 1.91
52 0.695 0.138 0.713- 136 1.64 134 1.64 105 1.66 203 1.85
53 0.860 0.158 0.787- 135 1.64 133 1.64 136 1.64 212 1.85
54 0.697 0.312 0.986- 139 1.66 146 1.66 204 1.86 181 1.87
55 0.981 0.426 0.281- 143 1.63 83 1.63 140 1.64 129 1.65
56 0.760 0.579 0.131- 239 1.48 110 1.65 142 1.66 147 1.68
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 1.49 242 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 1.88
60 0.722 0.570 0.675- 145 1.66 116 1.72 205 1.86 183 2.01
61 0.830 0.430 0.706- 145 1.66 144 1.66 180 1.88 206 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 1.66 148 1.71 151 1.74 179 1.90
64 0.736 0.866 0.122- 150 1.67 149 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 1.66 151 1.71 183 2.01
67 0.903 0.716 0.886- 243 1.48 152 1.65 95 1.67 185 1.95
68 0.737 0.837 0.655- 237 1.48 153 1.65 125 1.68 155 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 1.71
71 0.251 0.123 0.362- 2 1.68 4 1.72
72 0.029 0.120 0.030- 1 1.65 3 1.66
73 0.306 0.255 0.327- 10 1.67 4 1.69
74 0.961 0.105 0.504- 47 1.68 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 1.63 13 1.65
84 0.161 0.516 0.399- 390 0.97 13 1.66
85 0.221 0.621 0.855- 21 1.65 15 1.68
86 0.206 0.497 0.769- 391 0.97 15 1.66
87 0.179 0.372 0.928- 9 1.65 14 1.65
88 0.069 0.654 0.034- 11 1.65 16 1.65
89 0.102 0.760 0.445- 20 1.63 17 1.64
90 0.953 0.754 0.430- 20 1.65 63 1.66
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 1.69 25 1.69
98 0.430 0.119 0.092- 24 1.65 26 1.66
99 0.481 0.195 0.216- 26 1.67 27 1.69
100 0.302 0.042 0.490- 28 1.69 2 1.70
101 0.384 0.957 0.601- 44 1.69 28 1.69
102 0.601 0.145 0.893- 29 1.64 31 1.65
103 0.368 0.107 0.605- 28 1.65 30 1.65
104 0.579 0.295 0.856- 31 1.64 36 1.65
105 0.638 0.198 0.757- 31 1.64 52 1.66
106 0.499 0.066 0.972- 29 1.68 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 1.66 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 1.64 37 1.65
118 0.485 0.354 0.954- 32 1.68 36 1.69
119 0.400 0.674 0.043- 397 0.98 39 1.64
120 0.478 0.869 0.131- 41 1.65 42 1.68
121 0.491 0.438 0.400- 33 1.65 40 1.66
122 0.255 0.759 0.476- 214 1.44 17 1.67
123 0.384 0.503 0.636- 393 0.98 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 1.77
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 1.64 53 1.64
134 0.711 0.169 0.628- 52 1.64 50 1.66
135 0.857 0.242 0.825- 59 1.64 53 1.64
136 0.775 0.133 0.760- 52 1.64 53 1.64
137 0.820 0.992 0.933- 51 1.68 46 1.69
138 0.660 0.028 0.965- 29 1.68 46 1.69
139 0.765 0.327 0.048- 48 1.65 54 1.66
140 0.938 0.502 0.253- 55 1.64 57 1.66
141 0.979 0.639 0.224- 369 0.97 57 1.64
142 0.834 0.593 0.188- 56 1.66 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 1.66
145 0.779 0.497 0.665- 60 1.66 61 1.66
146 0.737 0.289 0.905- 59 1.65 54 1.66
147 0.740 0.646 0.068- 56 1.68 62 1.69
148 0.878 0.785 0.303- 63 1.71 65 1.74
149 0.731 0.794 0.061- 62 1.66 64 1.67
150 0.802 0.851 0.188- 64 1.67 65 1.67
151 0.810 0.723 0.451- 66 1.71 63 1.74
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 1.68
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 1.44 188 1.44
158 0.319 0.183 0.192- 274 1.10 246 1.10 4 1.95 26 1.95
159 0.139 0.091 0.491- 247 1.11 275 1.11 2 1.96 5 1.97
160 0.284 0.308 0.818- 276 1.11 248 1.11 14 1.90 8 1.90
161 0.080 0.506 0.955- 249 1.10 277 1.10 11 1.86 9 1.91
162 0.097 0.387 0.476- 278 1.11 250 1.11 13 1.89 7 1.91
163 0.297 0.473 0.898- 251 1.10 279 1.11 15 1.89 14 1.91
164 0.351 0.577 0.772- 280 1.10 252 1.10 37 1.86 15 1.86
165 0.039 0.822 0.018- 281 1.10 253 1.11 16 1.91 18 1.93
166 0.319 0.884 0.145- 254 1.10 282 1.10 41 1.88 19 1.89
167 0.138 0.887 0.158- 283 1.10 255 1.10 18 1.88 19 1.90
168 0.232 0.792 0.812- 256 1.10 284 1.11 21 1.91 23 1.92
169 0.143 0.858 0.673- 285 1.11 257 1.11 22 1.97 23 1.98
170 0.469 0.029 0.485- 286 1.11 258 1.11 28 1.94 25 1.97
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- 260 1.11 288 1.11 38 1.90 43 1.92
173 0.324 0.320 0.982- 289 1.10 261 1.11 32 1.88 14 1.91
174 0.398 0.832 0.988- 262 1.10 290 1.10 39 1.87 41 1.90
175 0.642 0.875 0.169- 291 1.10 263 1.10 64 1.87 42 1.88
176 0.570 0.788 0.818- 264 1.10 292 1.11 45 1.96 43 1.97
177 0.765 0.960 0.079- 265 1.11 293 1.11 46 1.88 64 1.90
178 0.622 0.106 0.512- 294 1.11 266 1.11 25 1.92 50 1.93
179 0.876 0.627 0.345- 295 1.10 267 1.11 57 1.88 63 1.90
180 0.768 0.359 0.756- 296 1.10 268 1.11 59 1.88 61 1.88
181 0.639 0.398 0.969- 269 1.10 297 1.10 36 1.87 54 1.87
182 0.965 0.891 0.182- 270 1.11 298 1.11 65 1.99 18 2.02
183 0.720 0.611 0.569- 299 1.11 271 1.11 66 2.01 60 2.01
184 0.902 0.952 0.794- 300 1.11 272 1.11 69 1.91 51 1.91
185 0.807 0.737 0.934- 301 1.11 273 1.11 62 1.93 67 1.95
186 0.383 0.084 0.310- 304 1.09 302 1.09 303 1.10 4 1.88
187 0.023 0.114 0.360- 305 1.10 306 1.10 307 1.10 5 1.88
188 0.011 0.328 0.612- 308 1.11 309 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- 317 1.10 318 1.10 316 1.10 17 1.85
192 0.219 0.892 0.005- 319 1.10 321 1.10 320 1.10 19 1.89
193 0.235 0.710 0.652- 323 1.10 322 1.10 324 1.10 23 1.87
194 0.455 0.224 0.670- 325 1.10 327 1.10 326 1.10 30 1.85
195 0.539 0.446 0.552- 328 1.10 330 1.10 329 1.10 33 1.85
196 0.409 0.216 0.459- 333 1.09 331 1.09 332 1.10 35 1.85
197 0.429 0.482 0.260- 336 1.10 335 1.10 334 1.10 40 1.86
198 0.561 0.733 0.125- 338 1.09 339 1.10 337 1.10 42 1.86
199 0.539 0.712 0.654- 340 1.10 341 1.10 342 1.10 45 1.86
200 0.872 0.971 0.503- 343 1.10 345 1.10 344 1.10 47 1.86
201 0.772 0.201 0.157- 346 1.10 348 1.10 347 1.10 48 1.87
202 0.718 0.251 0.490- 350 1.10 351 1.10 349 1.10 50 1.85
203 0.651 0.043 0.711- 352 1.10 353 1.10 354 1.10 52 1.85
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- 359 1.10 358 1.10 360 1.10 60 1.86
206 0.892 0.397 0.625- 362 1.11 361 1.11 157 1.44 61 1.91
207 0.902 0.746 0.132- 363 1.09 365 1.09 364 1.10 65 1.86
208 0.159 0.212 0.065- 368 1.10 366 1.10 367 1.10 3 1.85
209 0.224 0.748 0.112- 370 1.09 222 1.10 371 1.10 19 1.88
210 0.595 0.081 0.224- 374 1.10 372 1.10 373 1.10 27 1.87
211 0.580 0.871 0.009- 377 1.09 376 1.09 375 1.10 42 1.88
212 0.928 0.155 0.709- 379 1.10 378 1.10 380 1.10 53 1.85
213 0.763 0.354 0.305- 382 1.10 381 1.10 383 1.10 58 1.86
214 0.281 0.689 0.443- 384 1.10 386 1.10 385 1.10 122 1.44
215 0.980 0.621 0.572- 389 1.10 388 1.10 387 1.10 91 1.42
216 0.574 0.669 0.348- 399 1.10 400 1.10 398 1.11 111 1.43
217 0.075 0.126 0.166- 3 1.50
218 0.026 0.931 0.613- 22 1.49
219 0.170 0.219 0.757- 8 1.49
220 0.107 0.386 0.051- 9 1.50
221 0.260 0.612 0.261- 402 0.75
222 0.267 0.722 0.076- 209 1.10
223 0.853 0.371 0.886- 59 1.50
224 0.179 0.874 0.491- 17 1.49
225 0.211 0.990 0.394- 2 1.49
226 0.241 0.005 0.866- 6 1.48
227 0.603 0.231 0.277- 27 1.48
228 0.862 0.221 0.030- 48 1.49
229 0.501 0.188 0.806- 31 1.47
230 0.546 0.585 0.189- 34 1.48
231 0.405 0.428 0.758- 37 1.49
232 0.533 0.364 0.284- 40 1.49
233 0.588 0.011 0.394- 25 1.50
234 0.565 0.007 0.862- 29 1.48
235 0.946 0.240 0.244- 49 1.48
236 0.772 0.099 0.012- 46 1.49
237 0.738 0.911 0.617- 68 1.48
238 0.951 0.326 0.467- 7 1.49
239 0.776 0.510 0.087- 56 1.48
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 1.10
252 0.386 0.608 0.814- 164 1.10
253 0.058 0.860 0.972- 165 1.11
254 0.333 0.847 0.193- 166 1.10
255 0.145 0.944 0.182- 167 1.10
256 0.280 0.826 0.830- 168 1.10
257 0.162 0.888 0.621- 169 1.11
258 0.504 0.993 0.522- 170 1.11
259 0.311 0.151 0.992- 171 1.11
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 1.10
265 0.827 0.960 0.082- 177 1.11
266 0.586 0.138 0.552- 178 1.11
267 0.909 0.594 0.386- 179 1.11
268 0.716 0.391 0.770- 180 1.11
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 1.10
275 0.127 0.035 0.518- 159 1.11
276 0.347 0.303 0.814- 160 1.11
277 0.023 0.512 0.930- 161 1.10
278 0.148 0.375 0.509- 162 1.11
279 0.280 0.495 0.954- 163 1.11
280 0.334 0.619 0.729- 164 1.10
281 0.977 0.820 0.009- 165 1.10
282 0.315 0.942 0.168- 166 1.10
283 0.130 0.848 0.206- 167 1.10
284 0.182 0.825 0.828- 168 1.11
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 1.11
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 1.10
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 1.10
304 0.431 0.083 0.271- 186 1.09
305 0.073 0.116 0.324- 187 1.10
306 0.999 0.057 0.356- 187 1.10
307 0.981 0.153 0.336- 187 1.10
308 0.039 0.282 0.642- 188 1.11
309 0.041 0.381 0.629- 188 1.11
310 0.967 0.358 0.956- 189 1.10
311 0.014 0.356 0.867- 189 1.10
312 0.030 0.283 0.935- 189 1.10
313 0.151 0.234 0.290- 190 1.10
314 0.144 0.191 0.379- 190 1.08
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 1.10
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 1.10
326 0.481 0.244 0.617- 194 1.10
327 0.455 0.271 0.710- 194 1.10
328 0.542 0.417 0.607- 195 1.10
329 0.512 0.502 0.561- 195 1.10
330 0.597 0.456 0.532- 195 1.10
331 0.431 0.236 0.405- 196 1.09
332 0.457 0.202 0.495- 196 1.10
333 0.377 0.164 0.449- 196 1.09
334 0.414 0.537 0.284- 197 1.10
335 0.440 0.490 0.199- 197 1.10
336 0.380 0.445 0.267- 197 1.10
337 0.538 0.726 0.183- 198 1.10
338 0.523 0.702 0.087- 198 1.09
339 0.617 0.706 0.124- 198 1.10
340 0.484 0.687 0.669- 199 1.10
341 0.538 0.725 0.593- 199 1.10
342 0.583 0.669 0.664- 199 1.10
343 0.817 0.947 0.486- 200 1.10
344 0.917 0.941 0.473- 200 1.10
345 0.879 0.962 0.564- 200 1.10
346 0.741 0.156 0.128- 201 1.10
347 0.815 0.174 0.194- 201 1.10
348 0.733 0.232 0.193- 201 1.10
349 0.665 0.281 0.502- 202 1.10
350 0.765 0.285 0.511- 202 1.10
351 0.723 0.246 0.428- 202 1.10
352 0.650 0.017 0.767- 203 1.10
353 0.593 0.044 0.690- 203 1.10
354 0.684 0.005 0.674- 203 1.10
355 0.663 0.182 0.028- 204 1.10
356 0.627 0.255 0.088- 204 1.10
357 0.580 0.233 0.003- 204 1.09
358 0.776 0.616 0.795- 205 1.10
359 0.814 0.667 0.718- 205 1.10
360 0.721 0.688 0.751- 205 1.10
361 0.931 0.445 0.615- 206 1.11
362 0.860 0.389 0.572- 206 1.11
363 0.866 0.696 0.131- 207 1.09
364 0.888 0.781 0.083- 207 1.10
365 0.961 0.729 0.128- 207 1.09
366 0.203 0.169 0.064- 208 1.10
367 0.155 0.236 0.008- 208 1.10
368 0.177 0.257 0.104- 208 1.10
369 0.009 0.618 0.183- 141 0.97
370 0.169 0.722 0.099- 209 1.09
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 0.98
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 1.11
399 0.598 0.719 0.375- 216 1.10
400 0.562 0.626 0.392- 216 1.10
401 0.031 0.537 0.101- 11 1.49
402 0.228 0.594 0.283- 221 0.75
LATTYP: Found a base centered orthorhombic cell.
ALAT = 24.9831078842
B/A-ratio = 1.0050125313
C/A-ratio = 0.7088789786
Lattice vectors:
A1 = ( 17.7100000000, -0.0442750000, 0.0000000000)
A2 = ( -0.0442750000, 17.7100000000, 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):
0.91303302 0.69711814 17.51760511
4.03760734 1.10488962 7.65411642
1.18708791 3.06173783 1.71931089
5.55406260 2.88589121 5.32110640
0.72931748 2.38319300 8.18520833
4.04845408 1.25338383 16.20708282
0.41482363 5.53394108 8.93845200
4.34849406 3.72784419 14.00793985
1.74673604 7.09107145 17.13492141
4.16890246 5.25303495 6.62522829
1.49067799 9.96495164 0.75202540
4.61951626 9.67143502 1.65577024
2.31266158 7.58645356 6.79842218
4.75074623 6.52706321 16.01629653
4.68875930 9.61071304 14.58426222
1.13669423 12.87323282 17.28247759
3.19430027 14.29041677 7.80371899
0.78865110 15.76514141 1.82533782
3.94191988 15.11002873 1.85053827
0.38656577 13.15378441 8.67590054
4.04862088 12.55783174 15.60971319
0.61346640 15.07887292 11.32660955
4.11412941 14.19344402 12.46363901
7.37606030 1.07401190 0.35379851
9.79563265 1.35858243 7.65958049
7.40771436 3.43186391 2.58288431
9.77735304 2.88488729 4.81131643
6.69403484 0.60764034 9.67758221
10.27995997 1.03891256 16.37895448
6.34327361 3.33781786 11.46953757
10.24589270 3.64339935 14.65880821
7.43077109 5.98355374 0.39639478
8.64215155 6.86843450 8.49218355
10.79616288 10.06698167 4.22742358
6.17126404 5.07748352 8.95832386
9.93018502 6.61619530 15.96051960
7.25754098 8.93569920 12.84426534
10.16992687 9.30034787 13.93088701
7.04257646 12.87690517 17.13540259
9.06262821 7.80657752 5.46478054
7.09311130 15.69347421 1.41645182
9.96061312 14.79191691 1.90799464
10.09743854 12.42202690 15.76515138
6.98094378 15.38283964 11.27436186
9.83511803 14.12545190 12.55596726
13.30377638 0.32740794 17.57963740
15.48605126 1.26823680 8.49702157
14.53586660 4.66132624 1.57974812
17.00826767 5.11324040 3.17638254
12.67659418 2.73571302 9.46885463
15.90704683 0.18468221 15.65260203
12.30027563 2.41107450 12.63321244
15.22253832 2.75235101 13.94651130
12.33005420 5.50042012 17.46423674
17.35575053 7.49268796 4.98398079
13.42900061 10.22047572 2.32569509
16.00461929 10.40201405 4.41550626
14.75634967 7.02379175 6.52187114
14.22486615 5.54055499 14.96462626
12.76411855 10.07045379 11.95835553
14.67968206 7.57927842 12.50649243
12.86214642 12.68977957 0.11637294
15.52140193 12.84669625 6.73660277
12.99673827 15.30033787 2.16525294
15.65837357 14.39808547 3.71485049
13.17517478 12.56189437 9.24126714
15.96404560 12.63649925 15.68255584
13.01931796 14.78479011 11.59426078
15.78635438 15.02319522 13.44061098
0.88044709 17.24739896 0.98125035
4.43368876 2.16255728 6.41162763
0.51140004 2.12360060 0.53429689
5.41258424 4.50219757 5.79343954
17.01196031 1.82269158 8.93228077
4.16295442 2.61163736 15.23891130
0.88543825 3.96924307 8.63331507
5.36259651 3.17295148 12.79071260
2.45884875 0.97421532 16.83878294
17.38689539 0.21800405 16.47413740
4.85925890 8.18317645 2.38431714
3.00433093 9.75213520 1.40220129
3.67167430 6.79273026 6.19929571
1.08376759 7.78968456 5.71956723
2.82446396 9.13675818 7.07081119
3.89131018 10.98220001 15.13575781
3.62171461 8.78427873 13.62070946
3.14884379 6.57201253 16.42859065
1.18590503 11.58077277 0.60057621
1.77781859 13.46361954 7.87972039
16.84947299 13.31894947 7.61953836
0.46815471 11.58751405 9.15455562
0.32308150 14.10656851 10.01592486
5.57642843 15.02948762 12.11973366
2.63141211 12.85302866 16.50654174
17.49962183 12.57129625 16.33010941
7.19260955 17.25739123 0.87298487
9.47732025 2.45758209 6.41501697
7.61354335 2.08787554 1.63794849
8.51694138 3.42499969 3.82872579
5.34690691 0.73928390 8.66914488
6.76034255 16.93200532 10.64013187
10.64425823 2.54156487 15.81999642
6.52062142 1.87685675 10.71792765
10.23280541 5.20386831 15.15295812
11.29123912 3.48535143 13.40228052
8.82736647 1.14958191 17.20920441
7.65247607 4.73096520 1.54072998
7.46676814 7.39917193 1.23851538
10.40536833 8.74383717 5.14706049
12.14329522 9.90665871 3.30495856
11.10805981 11.33397976 5.23092903
7.09386611 6.47660483 9.03460738
4.75587004 5.39434200 8.16692665
5.71315589 4.49407404 10.43889314
9.94916456 7.83193211 14.78617038
11.40388942 9.44678420 12.79719818
8.81926706 9.43106907 13.01797954
8.56606808 6.24497928 16.89062454
7.06160853 11.91534378 0.75595489
8.43191784 15.36208337 2.31569531
8.67715787 7.72705559 7.08013727
4.48193825 13.42832861 8.43081628
6.77242416 8.89620882 11.26453582
7.10127077 14.32620290 10.01153101
11.43606641 14.61804138 12.13590413
8.45289813 15.14294171 12.12541255
8.50707890 12.50741675 16.36109872
5.56563470 12.58336094 16.35415038
-0.00513757 6.53520622 3.72512193
0.22977733 4.35357894 2.09621086
15.62486316 5.55713960 2.43275239
14.13595535 1.97239520 9.18644017
15.69925724 1.72388079 15.13299665
12.57743637 2.96401311 11.11442338
15.16939826 4.25072314 14.60997572
13.71304544 2.32810345 13.45331029
14.47948013 17.52740197 16.52297414
11.68902859 0.46346531 17.08821571
13.53907808 5.76095808 0.85721554
16.58431666 8.84279763 4.47316683
17.31529217 11.27960548 3.95880166
14.73829099 10.47165819 3.32279217
16.31565174 6.75021917 6.00042091
15.66939055 8.31749725 13.62048189
13.76891163 8.76572267 11.78496436
13.04607886 5.08862186 16.02290520
13.07596139 11.41356133 1.19984435
15.50609576 13.86056724 5.36044173
12.90716522 14.03775230 1.07712238
14.15853245 15.03272880 3.33008108
14.31395882 12.77615382 7.98218496
15.96187855 13.88252130 14.59590689
13.42530728 13.62003954 10.49704410
17.08346177 14.77085205 12.40982080
14.27692964 14.81743458 12.71054705
11.39911503 12.61847420 16.92864419
16.54932507 5.80386580 11.37510838
5.64555564 3.22519878 3.40344564
2.46018323 1.59950036 8.70354833
5.02382342 5.43978336 14.48188035
1.39517926 8.95177402 16.90701603
1.69785087 6.84442229 8.42182332
5.24395195 8.36761424 15.89877067
6.19323398 10.21033044 13.67373002
0.65355089 14.55759352 0.32161130
5.60892165 15.64430384 2.57104217
2.40217834 15.69616366 2.79129524
4.06605560 14.00761444 14.37188088
2.49407460 15.19001622 11.91234938
8.29599580 0.48828084 8.59419829
5.50911723 1.55055342 17.51057956
10.44097366 10.58455265 15.30627483
5.72772821 5.64454180 17.39848694
7.01859513 14.71541085 17.49683164
11.32726454 15.47559829 2.99754767
10.06295310 13.92277812 14.48949211
13.50301312 16.96679050 1.39713340
11.01024673 1.85116016 9.06753435
15.48780854 11.05843384 6.10149879
13.57689119 6.33220317 13.38855368
11.29929154 7.02729198 17.15918925
17.04831437 15.73781328 3.23192889
12.72893049 10.79582123 10.08237366
15.92947797 16.82193229 14.06807894
14.26199234 13.02175432 16.54534843
6.78233156 1.47146084 5.49706038
0.39778083 2.02137945 6.37174630
0.17983907 5.81503601 10.83922734
0.34550735 6.09553699 16.42898133
2.62155911 4.32880646 6.21390575
3.51839533 14.70970884 6.02859185
3.84499823 15.78443658 0.08652291
4.13421375 12.56487952 11.54696463
8.05133976 3.94118835 11.85762849
9.51830053 7.87930629 9.77381216
7.22672912 3.80989883 8.12544540
7.57530044 8.51776678 4.60542511
9.90097486 12.95555650 2.21773386
9.52052510 12.57822121 11.58020116
15.39218602 17.16378020 8.90254905
13.66988861 3.52449152 2.78023534
12.69872675 4.41085914 8.67425174
11.53435974 0.72594843 12.58902705
11.25243498 4.18744047 0.51706222
13.46481446 11.33710575 13.12025090
15.78848842 6.98503205 11.06823800
15.94284835 13.17152018 2.34580798
2.80846230 3.75156548 1.15287956
3.93780427 13.23604512 1.99001178
10.54163160 1.41207678 3.95900533
10.22784607 15.40626812 0.15297190
16.43094226 2.70087662 12.54912394
13.50218432 6.24351321 5.39322524
4.94278715 12.19308463 7.85342388
17.33415838 10.94954745 10.13438598
10.13878711 11.82157227 6.16339347
1.32966655 2.22198789 2.94811817
0.41217913 16.48115745 10.85401908
2.99502175 3.87470826 13.40508773
1.88185094 6.83337744 0.89747869
4.57279376 10.82098439 4.62725392
4.70043718 12.77307219 1.34845640
15.08715170 6.52916433 15.68656839
3.12535868 15.47775809 8.69818911
3.68769778 17.52728795 6.97744477
4.27097175 0.06979950 15.33909270
10.67497077 4.06154949 4.91203763
15.25441742 3.88122380 0.52993279
8.86676752 3.30845404 14.27136052
9.64227729 10.32790727 3.33853866
7.15793542 7.56240798 13.42232860
9.42481205 6.42805678 5.02951036
10.40731527 0.17434042 6.97206217
10.00326781 0.10146683 15.27165603
16.73937830 4.21185551 4.32171622
13.66531802 1.72652149 0.21232785
13.03773251 16.10163267 10.92417052
16.82255919 5.73086048 8.26627373
13.71483089 9.00610243 1.53618116
9.36322129 5.58181017 8.25094785
14.67856723 6.46560491 7.89742012
14.49911328 8.49133364 6.61586094
15.84761340 11.33458748 14.98288598
15.33490694 1.52955377 7.03484412
11.90397201 12.96271252 8.57336832
5.02016020 4.10364742 3.17111948
2.80999216 2.23917784 9.53411563
4.72721125 6.03130767 13.59175716
2.08212801 9.37743648 16.15770663
1.26729035 7.74479040 8.91251641
6.34726433 8.41985898 15.92166970
6.81063593 10.75361291 14.40740945
0.98842165 15.22810973 17.21784353
5.86043588 14.98508146 3.41913652
2.53328493 16.70721544 3.21501814
4.92812832 14.60878472 14.70634132
2.83822101 15.71987873 10.99785829
8.89012620 17.57013692 9.25343179
5.50262643 2.65379162 17.57487483
11.53174411 10.50303496 15.47571614
5.08556567 5.68541942 0.58865118
7.81589243 15.17642158 16.89566197
11.34643249 14.92949445 3.95531173
11.00026822 14.47556955 14.66507188
14.60947075 16.95741414 1.44429478
10.37417667 2.42520692 9.77600200
16.06740470 10.47676938 6.84426628
12.65431744 6.89087924 13.63973815
11.92368196 7.83559574 16.75507786
17.64022032 16.00133509 4.12712919
13.26856624 9.99355444 9.54071898
15.13550073 17.33829973 13.48735564
13.71586328 12.92342625 15.58314447
5.21994914 2.38424681 2.83236703
2.25393703 0.61944172 9.17962660
6.12626889 5.34865011 14.41232025
0.38252805 9.05877877 16.47798401
2.61097050 6.62600729 9.01150734
4.94025775 8.75987696 16.89201991
5.88728798 10.94148337 12.90845807
17.27126770 14.47375730 0.16480005
5.53910162 16.66737964 2.98240810
2.26003457 15.01806662 3.64605652
3.18033646 14.59853362 14.67196231
2.39719716 16.01632610 12.64901560
7.91981321 17.46395539 7.83332905
5.09516180 1.22910610 0.77869595
10.00729579 10.10364043 16.20434822
5.71597018 4.58134506 17.10081213
6.09143361 15.08091431 17.02631802
11.16530260 16.53927201 3.23303736
9.27626505 14.55384402 14.94672375
13.21187679 17.65042885 2.22312550
11.09344269 0.85648964 9.55504053
14.44076786 10.75161469 6.25633962
13.26286582 5.54432064 12.68523946
10.86132818 7.38450690 0.39548750
16.45799392 16.65415416 3.02203546
11.69122036 10.71997239 9.70182596
16.86670894 17.17149445 13.59669435
14.32126929 14.12174728 16.66538327
7.12347261 1.27032419 6.51370293
6.12822023 0.63000231 5.20784741
7.62342444 1.45958597 4.80366872
1.29253401 2.04979201 5.74007842
17.68943551 0.96212051 6.30242511
17.36051048 2.66473549 5.94381780
0.68640585 4.98975041 11.37264103
0.70488619 6.74370882 11.13691366
17.10924052 6.30486706 16.93224782
0.22515841 6.29777240 15.35311796
0.51031870 5.01511942 16.55359403
2.67093083 4.13148164 5.12919446
2.54631399 3.36965873 6.71217395
1.71134966 4.91377737 6.39492037
2.77801217 15.44154585 5.67110134
4.51613774 15.14862834 5.89835251
3.44550267 13.81174554 5.39738425
2.88877638 16.28184333 17.60075356
4.62988399 16.53160728 17.63191537
3.96788598 15.00311970 17.03829866
3.42823072 11.87769578 12.03480553
3.81931932 12.69912955 10.50457581
5.13027677 12.09710665 11.53212206
8.69526160 3.14587054 12.25135632
8.50957576 4.30457302 10.92552321
8.05078038 4.77713708 12.57080346
9.58441643 7.36199611 10.74224348
9.04721153 8.86025920 9.94049567
10.54672333 8.04770668 9.41908741
7.62753869 4.16088405 7.16985773
8.08333491 3.55343977 8.76501531
6.66197835 2.89086826 7.95157571
7.30796160 9.49751662 5.03392476
7.76829644 8.65398958 3.53274954
6.70753276 7.85673662 4.72564236
9.50412604 12.83447294 3.23794356
9.23366962 12.40724770 1.54490918
10.89331426 12.48414347 2.19621108
8.54656880 12.14732681 11.84280433
9.49853508 12.81064746 10.50544183
10.29090168 11.81516389 11.76807540
14.43004855 16.72638470 8.60455120
16.19489010 16.61740030 8.38058470
15.52457246 16.99480663 9.98175200
13.11832091 2.73339877 2.26143258
14.41907556 3.03781919 3.42841886
12.96625800 4.07494069 3.42350487
11.76137427 4.95281807 8.88284650
13.53624440 5.00754840 9.05386453
12.80165125 4.32807198 7.58257599
11.51783053 0.26897950 13.58800813
10.49921940 0.76079006 12.21776931
12.10805826 0.05611586 11.93011623
11.72793637 3.19643838 0.50088520
11.09580431 4.48184436 1.56723954
10.26810016 4.10075114 0.04814198
13.71386471 10.86978876 14.08379940
14.37835529 11.78272023 12.70869016
12.74133364 12.15047438 13.29810393
16.46365612 7.84462050 10.88751843
15.20641398 6.85255106 10.13613272
15.30462774 12.29386773 2.32511030
15.69732694 13.78471038 1.46166882
16.98876332 12.86036105 2.26883943
3.59081095 2.97943291 1.14102236
2.72842981 4.17783928 0.14271887
3.12473773 4.55183346 1.83519964
0.14038178 10.93702326 3.24161024
2.96754553 12.78648003 1.75592489
4.18297529 12.97042814 3.03186274
10.80108608 1.66532916 2.92108899
11.45039848 1.07812892 4.48491972
9.83779678 0.56975329 3.93291549
9.77314468 16.40573613 0.07771839
11.27892724 15.48378581 17.57310241
9.73877714 14.76313861 17.12895757
16.46242438 1.71098335 12.07157999
16.17303330 3.44895169 11.78583534
17.44099324 2.92755218 12.92018510
13.58907751 6.63809847 4.37046512
13.62908487 5.15202345 5.35581924
12.48569097 6.46760569 5.75491427
4.09651533 11.55091631 7.57054878
5.56144446 12.38603189 6.96229706
5.55609932 11.67187732 8.60476443
17.23620716 11.58268958 11.03231451
16.32684116 10.75578686 9.72957895
0.07546137 10.03305250 10.42939899
3.72251407 9.18866883 7.43624358
3.23527791 9.25855365 12.86561900
15.69077383 7.90230468 14.50149949
6.87879394 8.07648153 10.74689909
6.27232780 14.17470643 9.51396484
4.08020481 7.65724807 2.64571709
6.70863438 7.53892104 1.84354087
6.35765775 11.25236934 0.91471176
9.19640969 12.10607349 5.65886851
10.55328034 12.71266286 6.64938881
9.91672157 11.06932732 6.93842433
0.53397127 9.50148051 1.79673529
4.00698886 10.50758029 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 2071871. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37207. 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 1421
Maximum index for augmentation-charges 4276 (set IRDMAX)