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 08:12:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT from job 862 (LKU-24) GPU test-2
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT from job 862 (LKU-24) GPU test-2
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.052 0.039 0.989- 72 1.65 70 1.65 79 1.67 78 1.72
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 1.86
4 0.314 0.164 0.300- 73 1.69 71 1.73 186 1.88 158 1.95
5 0.042 0.135 0.462- 76 1.66 74 1.70 187 1.88 159 1.96
6 0.229 0.071 0.915- 226 1.48 75 1.67 78 1.74 171 1.98
7 0.024 0.313 0.505- 238 1.48 76 1.66 162 1.91 188 1.94
8 0.246 0.211 0.791- 219 1.49 75 1.67 77 1.68 160 1.90
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 1.65 82 1.67 73 1.67 190 1.85
11 0.086 0.563 0.042- 401 1.50 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 1.64 84 1.66 82 1.68 162 1.89
14 0.269 0.369 0.904- 87 1.66 160 1.90 173 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 1.69 165 1.90
17 0.182 0.807 0.441- 224 1.49 89 1.65 122 1.67 191 1.85
18 0.047 0.890 0.103- 70 1.71 167 1.88 165 1.93 182 2.03
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 1.64 91 1.64 90 1.64 92 1.65
21 0.230 0.710 0.881- 85 1.65 128 1.69 94 1.71 168 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 1.97
24 0.417 0.062 0.020- 96 1.62 98 1.65 106 1.69 171 2.00
25 0.553 0.078 0.433- 233 1.50 97 1.69 178 1.92 170 1.98
26 0.419 0.195 0.146- 98 1.66 99 1.66 107 1.69 158 1.96
27 0.552 0.164 0.272- 227 1.49 99 1.68 97 1.69 210 1.86
28 0.378 0.035 0.546- 103 1.65 100 1.68 101 1.69 170 1.94
29 0.581 0.060 0.925- 234 1.48 102 1.65 138 1.67 106 1.68
30 0.359 0.189 0.648- 103 1.65 77 1.66 114 1.67 194 1.85
31 0.579 0.207 0.828- 229 1.47 104 1.64 105 1.65 102 1.65
32 0.420 0.339 0.022- 108 1.65 118 1.69 107 1.71 173 1.87
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 1.70 181 1.86
37 0.411 0.506 0.725- 231 1.49 117 1.65 123 1.65 164 1.85
38 0.576 0.527 0.787- 117 1.63 116 1.69 115 1.72 172 1.90
39 0.399 0.728 0.968- 119 1.64 128 1.69 127 1.70 174 1.87
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 1.89 174 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 1.75 172 1.92 176 1.97
44 0.396 0.870 0.637- 124 1.65 93 1.68 101 1.69 126 1.71
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 1.49 138 1.69 137 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 1.65 131 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 1.66 132 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 1.63 134 1.64 105 1.66 203 1.85
53 0.860 0.158 0.787- 133 1.64 135 1.64 136 1.64 212 1.85
54 0.697 0.312 0.986- 139 1.65 146 1.66 181 1.86 204 1.87
55 0.981 0.426 0.281- 140 1.63 83 1.63 143 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 1.65 140 1.66 142 1.67 179 1.88
58 0.834 0.399 0.368- 241 1.49 242 1.49 143 1.67 213 1.86
59 0.804 0.315 0.845- 223 1.50 135 1.63 146 1.65 180 1.87
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 1.66 144 1.66 180 1.89 206 1.91
62 0.728 0.718 0.007- 149 1.66 147 1.69 156 1.71 185 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 1.66 149 1.67 175 1.88 177 1.91
65 0.886 0.815 0.210- 150 1.67 148 1.74 207 1.86 182 2.00
66 0.746 0.711 0.522- 245 1.49 153 1.66 151 1.72 183 2.01
67 0.903 0.716 0.886- 243 1.48 152 1.65 95 1.66 185 1.95
68 0.737 0.837 0.655- 237 1.48 153 1.65 155 1.68 125 1.68
69 0.894 0.851 0.759- 152 1.63 154 1.68 155 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 1.73
72 0.029 0.120 0.030- 1 1.65 3 1.66
73 0.306 0.255 0.327- 10 1.67 4 1.69
74 0.961 0.105 0.504- 47 1.68 5 1.70
75 0.235 0.148 0.860- 6 1.67 8 1.67
76 0.051 0.224 0.487- 5 1.66 7 1.66
77 0.303 0.180 0.722- 30 1.66 8 1.68
78 0.139 0.055 0.951- 1 1.72 6 1.74
79 0.982 0.015 0.930- 1 1.67 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 1.64
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 1.66
88 0.069 0.654 0.034- 11 1.65 16 1.65
89 0.102 0.760 0.445- 20 1.64 17 1.65
90 0.953 0.754 0.430- 20 1.64 63 1.66
91 0.028 0.654 0.517- 215 1.43 20 1.64
92 0.020 0.797 0.566- 20 1.65 22 1.66
93 0.317 0.849 0.684- 44 1.68 23 1.72
94 0.150 0.726 0.932- 16 1.69 21 1.71
95 0.990 0.712 0.922- 67 1.66 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 1.66 27 1.68
100 0.302 0.042 0.490- 28 1.68 2 1.69
101 0.384 0.957 0.601- 44 1.69 28 1.69
102 0.601 0.145 0.893- 29 1.65 31 1.65
103 0.368 0.107 0.605- 28 1.65 30 1.65
104 0.579 0.295 0.856- 31 1.64 36 1.65
105 0.638 0.198 0.757- 31 1.65 52 1.66
106 0.499 0.066 0.972- 29 1.68 24 1.69
107 0.433 0.268 0.087- 26 1.69 32 1.71
108 0.423 0.419 0.070- 396 0.98 32 1.65
109 0.589 0.495 0.291- 34 1.66 40 1.67
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 1.65
114 0.323 0.255 0.589- 35 1.66 30 1.67
115 0.563 0.444 0.835- 36 1.69 38 1.72
116 0.645 0.535 0.723- 38 1.69 60 1.72
117 0.499 0.534 0.735- 38 1.63 37 1.65
118 0.485 0.354 0.954- 32 1.69 36 1.70
119 0.400 0.674 0.043- 397 0.98 39 1.64
120 0.478 0.869 0.131- 41 1.64 42 1.68
121 0.491 0.438 0.400- 33 1.65 40 1.66
122 0.255 0.759 0.476- 214 1.44 17 1.67
123 0.384 0.503 0.636- 393 0.98 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 1.71 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 1.69
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 1.63 53 1.64
136 0.775 0.133 0.760- 52 1.63 53 1.64
137 0.820 0.992 0.933- 51 1.68 46 1.69
138 0.660 0.028 0.965- 29 1.67 46 1.69
139 0.765 0.327 0.048- 48 1.65 54 1.65
140 0.938 0.502 0.253- 55 1.63 57 1.66
141 0.979 0.639 0.224- 369 0.98 57 1.65
142 0.834 0.593 0.188- 56 1.66 57 1.67
143 0.922 0.383 0.339- 55 1.64 58 1.67
144 0.886 0.472 0.769- 392 0.97 61 1.66
145 0.779 0.497 0.665- 60 1.65 61 1.66
146 0.737 0.289 0.905- 59 1.65 54 1.66
147 0.740 0.646 0.068- 56 1.68 62 1.69
148 0.878 0.785 0.303- 63 1.71 65 1.74
149 0.731 0.794 0.061- 62 1.66 64 1.67
150 0.802 0.851 0.188- 64 1.66 65 1.67
151 0.810 0.723 0.451- 66 1.72 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 1.71 43 1.75
157 0.935 0.330 0.642- 206 1.43 188 1.45
158 0.319 0.183 0.192- 246 1.10 274 1.10 4 1.95 26 1.96
159 0.139 0.091 0.491- 247 1.10 275 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 1.90
161 0.080 0.506 0.955- 277 1.10 249 1.11 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 1.85 15 1.86
165 0.039 0.822 0.018- 281 1.10 253 1.11 16 1.90 18 1.93
166 0.319 0.884 0.145- 254 1.10 282 1.10 41 1.89 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 1.97
170 0.469 0.029 0.485- 286 1.11 258 1.11 28 1.94 25 1.98
171 0.311 0.088 0.989- 259 1.11 287 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 1.87 14 1.90
174 0.398 0.832 0.988- 290 1.10 262 1.10 39 1.87 41 1.90
175 0.642 0.875 0.169- 291 1.10 263 1.10 42 1.88 64 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 1.91
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- 267 1.10 295 1.10 57 1.88 63 1.90
180 0.768 0.359 0.756- 296 1.10 268 1.11 59 1.87 61 1.89
181 0.639 0.398 0.969- 269 1.10 297 1.10 54 1.86 36 1.86
182 0.965 0.891 0.182- 270 1.10 298 1.11 65 2.00 18 2.03
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- 272 1.11 300 1.11 69 1.91 51 1.91
185 0.807 0.737 0.934- 301 1.11 273 1.11 62 1.93 67 1.95
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- 307 1.10 305 1.10 306 1.10 5 1.88
188 0.011 0.328 0.612- 308 1.10 309 1.11 157 1.45 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 1.10 318 1.10 317 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 1.09 327 1.10 326 1.10 30 1.85
195 0.539 0.446 0.552- 329 1.10 328 1.10 330 1.10 33 1.85
196 0.409 0.216 0.459- 333 1.09 332 1.10 331 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- 338 1.09 339 1.10 337 1.10 42 1.86
199 0.539 0.712 0.654- 342 1.10 341 1.10 340 1.10 45 1.86
200 0.872 0.971 0.503- 343 1.10 345 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- 353 1.10 352 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 1.87
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 1.10 361 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 1.10 368 1.10 367 1.10 3 1.86
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- 373 1.10 374 1.10 372 1.10 27 1.86
211 0.580 0.871 0.009- 377 1.09 376 1.09 375 1.10 42 1.88
212 0.928 0.155 0.709- 379 1.10 380 1.10 378 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- 386 1.10 384 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 1.43
216 0.574 0.669 0.348- 399 1.10 398 1.10 400 1.10 111 1.43
217 0.075 0.126 0.166- 3 1.49
218 0.026 0.931 0.613- 22 1.49
219 0.170 0.219 0.757- 8 1.49
220 0.107 0.386 0.051- 9 1.50
221 0.260 0.612 0.261- 402 0.76
222 0.267 0.722 0.076- 209 1.10
223 0.853 0.371 0.886- 59 1.50
224 0.179 0.874 0.491- 17 1.49
225 0.211 0.990 0.394- 2 1.49
226 0.241 0.005 0.866- 6 1.48
227 0.603 0.231 0.277- 27 1.49
228 0.862 0.221 0.030- 48 1.49
229 0.501 0.188 0.806- 31 1.47
230 0.546 0.585 0.189- 34 1.48
231 0.405 0.428 0.758- 37 1.49
232 0.533 0.364 0.284- 40 1.49
233 0.588 0.011 0.394- 25 1.50
234 0.565 0.007 0.862- 29 1.48
235 0.946 0.240 0.244- 49 1.48
236 0.772 0.099 0.012- 46 1.49
237 0.738 0.911 0.617- 68 1.48
238 0.951 0.326 0.467- 7 1.48
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 1.49
242 0.820 0.482 0.374- 58 1.49
243 0.896 0.642 0.846- 67 1.48
244 0.866 0.089 0.397- 47 1.49
245 0.674 0.734 0.484- 66 1.49
246 0.284 0.232 0.179- 158 1.10
247 0.159 0.127 0.538- 159 1.10
248 0.268 0.341 0.767- 160 1.11
249 0.119 0.530 0.912- 161 1.11
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 1.10
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 1.10
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 1.11
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 1.10
332 0.457 0.202 0.495- 196 1.10
333 0.377 0.164 0.449- 196 1.09
334 0.414 0.537 0.284- 197 1.10
335 0.440 0.490 0.199- 197 1.10
336 0.380 0.445 0.267- 197 1.10
337 0.538 0.726 0.183- 198 1.10
338 0.523 0.702 0.087- 198 1.09
339 0.617 0.706 0.124- 198 1.10
340 0.484 0.687 0.669- 199 1.10
341 0.538 0.725 0.593- 199 1.10
342 0.583 0.669 0.664- 199 1.10
343 0.817 0.947 0.486- 200 1.10
344 0.917 0.941 0.473- 200 1.10
345 0.879 0.962 0.564- 200 1.10
346 0.741 0.156 0.128- 201 1.10
347 0.815 0.174 0.194- 201 1.10
348 0.733 0.232 0.193- 201 1.10
349 0.665 0.281 0.502- 202 1.10
350 0.765 0.285 0.511- 202 1.10
351 0.723 0.246 0.428- 202 1.10
352 0.650 0.017 0.767- 203 1.10
353 0.593 0.044 0.690- 203 1.10
354 0.684 0.005 0.674- 203 1.10
355 0.663 0.182 0.028- 204 1.10
356 0.627 0.255 0.088- 204 1.10
357 0.580 0.233 0.003- 204 1.09
358 0.776 0.616 0.795- 205 1.10
359 0.814 0.667 0.718- 205 1.10
360 0.721 0.688 0.751- 205 1.10
361 0.931 0.445 0.615- 206 1.11
362 0.860 0.389 0.572- 206 1.10
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 1.09
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 1.10
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 1.50
402 0.228 0.594 0.283- 221 0.76
LATTYP: Found a base centered orthorhombic cell.
ALAT = 24.9831078842
B/A-ratio = 1.0050125313
C/A-ratio = 0.7088789786
Lattice vectors:
A1 = ( -0.0442750000, 0.0000000000, 17.7100000000)
A2 = ( 17.7100000000, 0.0000000000, -0.0442750000)
A3 = ( 0.0000000000, 17.7100000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5554.6023
direct lattice vectors reciprocal lattice vectors
17.710000000 0.000000000 -0.044275000 0.056465627 0.000000000 0.000141164
0.000000000 17.710000000 0.000000000 0.000000000 0.056465274 0.000000000
-0.044275000 0.000000000 17.710000000 0.000141164 0.000000000 0.056465627
length of vectors
17.710055344 17.710000000 17.710055344 0.056465803 0.056465274 0.056465803
position of ions in fractional coordinates (direct lattice)
0.051653390 0.039492100 0.989136370
0.228142000 0.062958250 0.432191780
0.067461870 0.173050520 0.097081360
0.314021010 0.163737690 0.300457730
0.041517790 0.134671440 0.462180030
0.228775430 0.071344600 0.915137370
0.024204470 0.312536010 0.504712140
0.246066680 0.211108910 0.790962160
0.099631550 0.400648370 0.967528030
0.236141230 0.297204410 0.374095330
0.085578760 0.562887670 0.042463320
0.262209140 0.546755750 0.093493520
0.131656820 0.428700320 0.383874770
0.269175250 0.369225350 0.904364570
0.266110420 0.543336820 0.823504360
0.066001390 0.727055620 0.975859830
0.182385460 0.807368260 0.440639130
0.046757150 0.890299920 0.103068200
0.224715970 0.853753700 0.104491150
0.023684520 0.742791250 0.489887100
0.230380630 0.709657360 0.881406730
0.036768360 0.851524610 0.639560110
0.234310500 0.802022480 0.703762790
0.416645480 0.061685990 0.019977330
0.553308320 0.078096000 0.432500310
0.418765690 0.194828050 0.145843270
0.552491610 0.164277180 0.271672300
0.378068650 0.035255750 0.546447330
0.580611040 0.060114010 0.924842150
0.358648100 0.189367420 0.647630580
0.579055070 0.207173180 0.827713620
0.420427810 0.338914070 0.022382540
0.488954080 0.389050420 0.479513470
0.611033200 0.569962460 0.238702630
0.349181050 0.287574450 0.505834210
0.561648090 0.374989400 0.901215110
0.411063000 0.505584360 0.725254960
0.575564170 0.526585600 0.786611350
0.399481250 0.728096680 0.967555200
0.512828990 0.442082610 0.308570330
0.402732330 0.887143150 0.079980340
0.564520350 0.836640940 0.107735440
0.571911740 0.702842930 0.890183590
0.396354870 0.869587140 0.636609930
0.557340110 0.798990860 0.708976130
0.751252290 0.020365310 0.992639040
0.874608620 0.073797860 0.479786650
0.821434830 0.265256650 0.089200910
0.961104300 0.291123280 0.179355310
0.716178020 0.156263230 0.534661470
0.898227440 0.012673700 0.883828460
0.694883130 0.137879190 0.713337800
0.859938700 0.157562100 0.787493580
0.697000700 0.312325230 0.986122910
0.981061030 0.425529330 0.281421840
0.759719700 0.579001260 0.131321010
0.905179250 0.589615520 0.249322770
0.834218040 0.398685870 0.368259240
0.803998110 0.314858950 0.844981720
0.722155540 0.570436320 0.675231820
0.829967370 0.430040950 0.706182520
0.728060500 0.718352030 0.006571030
0.878239180 0.727587820 0.380384120
0.736028830 0.865777840 0.122261600
0.886192370 0.815207320 0.209760050
0.745717790 0.711175100 0.521810680
0.903203660 0.715781400 0.885519810
0.737231030 0.836670300 0.654673110
0.893507130 0.850522600 0.758927780
0.052149710 0.974009480 0.055406570
0.250656290 0.122736030 0.362034310
0.029176300 0.119982630 0.030169220
0.306260510 0.254983470 0.327128150
0.960848300 0.105320900 0.504363680
0.235432500 0.148055400 0.860469300
0.050557140 0.224250790 0.487482500
0.303250280 0.179919700 0.722231090
0.138977960 0.055356780 0.950806490
0.981792720 0.014764140 0.930216680
0.275536270 0.462754140 0.134631120
0.171018080 0.551084530 0.079175680
0.208282280 0.384074080 0.350044930
0.062295240 0.440002410 0.322956930
0.160774910 0.516311490 0.399255290
0.221275560 0.620666120 0.854644710
0.205742410 0.496521060 0.769097090
0.178729170 0.371537310 0.927644870
0.068597660 0.654083000 0.033911700
0.102286220 0.760482680 0.444930570
0.953296210 0.754441370 0.430239320
0.028070390 0.654362330 0.516914490
0.020234340 0.796581840 0.565551940
0.316998150 0.849436630 0.684344080
0.150398720 0.726125780 0.932046400
0.989901730 0.712316440 0.922084100
0.408571330 0.975464750 0.049293330
0.535489750 0.140106770 0.362225690
0.430198230 0.118967960 0.092487210
0.481397920 0.194597040 0.216190050
0.302020810 0.042498920 0.489505640
0.384117170 0.957030610 0.600797960
0.601393490 0.145013640 0.893280430
0.368455920 0.106898370 0.605190720
0.578536370 0.295284190 0.855615930
0.638058900 0.198396470 0.756763440
0.498605060 0.066157970 0.971722440
0.432769700 0.268217170 0.086997740
0.422660240 0.418852920 0.069933110
0.588779960 0.495195110 0.290630180
0.687077240 0.561099890 0.186615390
0.628823510 0.641548330 0.295365840
0.401473860 0.366706950 0.510141580
0.269304670 0.305266260 0.461147750
0.323231330 0.254567200 0.589434960
0.562891400 0.443639420 0.834905160
0.645261310 0.535028410 0.722597300
0.499316770 0.533776190 0.735063780
0.484569970 0.353835890 0.953733740
0.400420170 0.673804200 0.042685200
0.478282100 0.868619950 0.130756370
0.491051940 0.437537940 0.399781890
0.254971050 0.758871680 0.476048350
0.383665000 0.503286030 0.636055100
0.403000050 0.809940470 0.565303840
0.647808200 0.827031230 0.685257150
0.479435830 0.856248940 0.684664740
0.482123140 0.707440020 0.923833920
0.316043370 0.711313030 0.923441580
0.000632440 0.369013790 0.210340030
0.013589090 0.245860000 0.118363120
0.883052160 0.315993040 0.137366030
0.798474010 0.113368020 0.518714860
0.886711750 0.099556180 0.854488800
0.710611240 0.169140340 0.627578960
0.857149630 0.242161120 0.824956280
0.774644350 0.133393610 0.759644850
0.820067160 0.991739720 0.932974260
0.660093750 0.027819930 0.964890780
0.765305770 0.327207340 0.048402910
0.937692120 0.501655220 0.252578590
0.979311100 0.639354290 0.223534820
0.833685060 0.593369260 0.187622370
0.922226390 0.383458540 0.338815410
0.885956090 0.471864650 0.769084240
0.778707630 0.496905700 0.665441240
0.737373350 0.289173860 0.904737730
0.739953540 0.646319750 0.067749540
0.877518030 0.784834520 0.302678810
0.730792800 0.794472510 0.060820010
0.801592490 0.850831130 0.188033940
0.810050190 0.723434150 0.450716260
0.903257190 0.786138510 0.824161880
0.759991050 0.770959240 0.592718470
0.966713490 0.836456990 0.700723930
0.808247470 0.838691120 0.717704520
0.645439450 0.714119200 0.955880530
0.935287310 0.330055090 0.642298610
0.319235120 0.182909820 0.192176490
0.139141580 0.090664080 0.491448240
0.284441240 0.307869960 0.817723340
0.080043340 0.505664480 0.954659290
0.096836400 0.386714270 0.475540560
0.297284240 0.473222840 0.897728440
0.351146170 0.577406970 0.772090910
0.038958170 0.822095900 0.018159870
0.318919690 0.884157200 0.145174600
0.137856240 0.886632820 0.157611250
0.231569750 0.791522710 0.811512190
0.142973770 0.858065860 0.672634070
0.468507530 0.028742180 0.485273760
0.311294640 0.088330660 0.988739670
0.591050280 0.599137290 0.864273000
0.324216570 0.319531140 0.982410330
0.398386660 0.831905670 0.987963390
0.641785690 0.875438360 0.169257350
0.570176350 0.787578920 0.818153140
0.764851200 0.959946600 0.078889520
0.621961800 0.106081170 0.512000810
0.876089870 0.626607720 0.344522800
0.767521550 0.359468390 0.755988350
0.639013580 0.398395500 0.968898320
0.964865370 0.891052100 0.182491750
0.720271020 0.611389680 0.569303990
0.901842610 0.952109620 0.794357930
0.807150540 0.737294800 0.934237630
0.383176320 0.084044380 0.310393020
0.022746290 0.114194610 0.359782400
0.010975600 0.328375040 0.612039940
0.020369760 0.344237090 0.927666930
0.148639050 0.244798840 0.350869890
0.200744880 0.831089600 0.340406090
0.219338430 0.891820880 0.004885540
0.235214680 0.710067400 0.652002520
0.455180300 0.223678230 0.669544240
0.538569080 0.446253610 0.551880980
0.408599610 0.216148480 0.458805500
0.428946490 0.482030400 0.260046590
0.560893610 0.732941280 0.125224950
0.539358010 0.711581100 0.653879230
0.871552340 0.971336430 0.502684870
0.772376360 0.200942320 0.156986750
0.717664220 0.250854530 0.489794000
0.651397330 0.042619370 0.710842860
0.635966910 0.238034890 0.029196060
0.761899580 0.642057530 0.740838560
0.892492930 0.396642980 0.624971090
0.902082270 0.745988700 0.132456690
0.159111170 0.212230950 0.065097660
0.224219040 0.747937460 0.112366560
0.595439170 0.081221900 0.223546320
0.579696550 0.871368390 0.008637600
0.928164720 0.154826150 0.708589720
0.763290660 0.354449910 0.304529940
0.280818800 0.689187910 0.443445730
0.980329800 0.620720020 0.572240880
0.574161750 0.668943720 0.348017700
0.075394120 0.125653640 0.166466300
0.025600500 0.930677070 0.612875160
0.169662750 0.219210620 0.756921950
0.107224520 0.386116590 0.050676380
0.259733200 0.611659180 0.261279160
0.267216230 0.721903060 0.076140960
0.852827160 0.370803120 0.885746380
0.178660240 0.874402500 0.491145630
0.210702390 0.990209870 0.393983330
0.241172950 0.004544180 0.866126070
0.603342260 0.230844860 0.277359550
0.861898130 0.221309110 0.029922800
0.501134620 0.188065600 0.805836280
0.545915160 0.584532900 0.188511500
0.405244850 0.428026550 0.757895460
0.533085330 0.364294700 0.283992680
0.587680190 0.011313380 0.393679400
0.564855110 0.007141490 0.862318240
0.945794050 0.240188060 0.244026890
0.771864470 0.099418170 0.011989150
0.738456710 0.911029240 0.616836280
0.950705340 0.325971370 0.466757410
0.775687860 0.510471260 0.086740890
0.529488110 0.316502160 0.465892030
0.829747210 0.367156520 0.445929990
0.819900190 0.481515230 0.373566400
0.896445460 0.642251700 0.846012760
0.866111050 0.088531950 0.397224400
0.673995110 0.733628100 0.484097590
0.284045780 0.232423690 0.179058130
0.158984060 0.126833250 0.538346450
0.267776350 0.341228880 0.767462290
0.118892420 0.529796750 0.912349330
0.072651630 0.437493340 0.503247680
0.359590840 0.476328620 0.899021440
0.386084850 0.608170910 0.813518320
0.057961510 0.860004290 0.972210250
0.333028540 0.846969300 0.193062480
0.145401980 0.943741000 0.181536880
0.280332090 0.825589860 0.830397590
0.162481010 0.888033460 0.620997080
0.504466820 0.993363760 0.522497560
0.311083870 0.150624780 0.992370120
0.652629810 0.594688320 0.873840550
0.287962230 0.321748670 0.033238350
0.443471630 0.858049480 0.954018180
0.642790930 0.844604970 0.223337760
0.623180470 0.818924950 0.828067300
0.827326700 0.959573350 0.081552500
0.586126740 0.138405290 0.552004630
0.908735020 0.593845490 0.386463370
0.715506710 0.390884150 0.770171550
0.674384280 0.444125020 0.946080060
0.998324910 0.906015580 0.233039480
0.750628640 0.566165360 0.538719310
0.857083080 0.981154550 0.761567230
0.776299140 0.731665550 0.879906520
0.295084270 0.135364860 0.159930380
0.127357410 0.035295340 0.518330130
0.346678650 0.302879690 0.813795610
0.022878460 0.511563620 0.930433880
0.148365440 0.374510230 0.508837230
0.280191330 0.495329330 0.953812530
0.333973950 0.618648790 0.728879620
0.977276130 0.819707860 0.009305480
0.315121680 0.941915960 0.168402490
0.129734280 0.848323580 0.205875580
0.181640480 0.824764300 0.828456370
0.137620170 0.904710290 0.714230130
0.449662500 0.987231180 0.442311070
0.287875010 0.070121500 0.043969280
0.566494500 0.571921060 0.914982960
0.323402560 0.259495410 0.965602040
0.346085500 0.852413170 0.961395710
0.632790560 0.935476500 0.182554340
0.525844600 0.823101400 0.843970850
0.748508510 0.998507570 0.125529390
0.626519100 0.049928220 0.539527980
0.816924750 0.609135180 0.353265930
0.749678690 0.314935780 0.716275520
0.614334130 0.418504040 0.022331310
0.931661910 0.942710530 0.170640060
0.661665360 0.606960340 0.547816260
0.954813290 0.971980170 0.767741070
0.810652930 0.799414960 0.941015430
0.402410670 0.072735230 0.367798020
0.346122730 0.036438560 0.294062530
0.430667480 0.083492590 0.271240470
0.073273100 0.115925250 0.324115100
0.998980880 0.056823850 0.355868160
0.980648270 0.152916640 0.335619300
0.039462710 0.281846280 0.642159290
0.040753810 0.380887250 0.628848880
0.966974010 0.358423480 0.956084010
0.013602730 0.355639450 0.866918010
0.029523420 0.283253900 0.934703220
0.151399000 0.233663740 0.289621370
0.144254890 0.190629340 0.379004740
0.097326080 0.277701100 0.361090930
0.159041990 0.872308720 0.320220290
0.257144990 0.856014310 0.333052090
0.196502190 0.780375250 0.304764780
0.165414980 0.919772280 0.993831370
0.263762970 0.934121140 0.995590930
0.226167070 0.847720680 0.962072200
0.195253900 0.671165480 0.679548590
0.217452920 0.717603460 0.593143750
0.291391970 0.683794920 0.651164430
0.491427480 0.178861010 0.691776190
0.481106180 0.244261660 0.616912660
0.455266720 0.270880520 0.709813860
0.542229330 0.417052700 0.606563720
0.512107220 0.501577230 0.561292810
0.596663390 0.455907620 0.531851350
0.431281120 0.236023660 0.404847980
0.456932190 0.201788280 0.494918990
0.376580870 0.164175120 0.448987900
0.413989340 0.537314850 0.284241940
0.439863360 0.489749550 0.199477670
0.379854130 0.444582420 0.266834690
0.538468200 0.726048200 0.182831370
0.523136400 0.701886480 0.087233720
0.616860130 0.706462730 0.124009660
0.484302130 0.687112890 0.668707190
0.538149140 0.724702090 0.593192650
0.582750090 0.668603340 0.664487600
0.817162900 0.946502800 0.485858340
0.916800400 0.940598060 0.473212010
0.879003770 0.961813920 0.563622360
0.741120070 0.156194910 0.127692410
0.814610970 0.173567820 0.193586610
0.732723120 0.231924450 0.193309140
0.664812530 0.281324260 0.501572360
0.765039410 0.284665190 0.511228940
0.723464230 0.246194430 0.428152230
0.650399490 0.016814000 0.767250600
0.592952400 0.044440600 0.689879690
0.683697020 0.004877840 0.673637280
0.662676500 0.182144460 0.028282620
0.627164220 0.254636480 0.088494610
0.580373590 0.233000970 0.002718350
0.775896390 0.615705340 0.795245590
0.813546140 0.667348390 0.717599670
0.721162600 0.687882770 0.750881080
0.930738040 0.445275490 0.614766710
0.859607030 0.389080190 0.572339510
0.865920850 0.696341410 0.131287990
0.888305310 0.780578210 0.082533530
0.961096590 0.728566550 0.128110640
0.203177980 0.168742440 0.064428140
0.154652260 0.236289470 0.008058660
0.177082830 0.257463230 0.103625050
0.009470660 0.617585690 0.183038410
0.169369310 0.722415520 0.099148780
0.238025280 0.732973840 0.171194960
0.610125180 0.095558580 0.164940090
0.646706120 0.062493610 0.253242220
0.555577790 0.033560220 0.222073150
0.554162640 0.927739790 0.004388390
0.639057450 0.875893850 0.992270040
0.551990180 0.834984640 0.967191280
0.929802640 0.098935650 0.681625070
0.913707330 0.197030270 0.665490420
0.985229880 0.167768110 0.729541790
0.768252840 0.376742680 0.246779510
0.770302100 0.292836170 0.302417800
0.705925360 0.366959940 0.324952810
0.232942880 0.652808010 0.427473110
0.315778910 0.700170130 0.393128010
0.315376280 0.659844190 0.485870380
0.974888300 0.656456960 0.622942660
0.923423650 0.609637010 0.549383340
0.005677280 0.566533250 0.588898870
0.211491200 0.519369430 0.419889530
0.183988970 0.523246740 0.726460700
0.887104900 0.448423560 0.818831140
0.389555520 0.457014630 0.606826600
0.356171880 0.801269110 0.537208630
0.231472250 0.432947290 0.149391140
0.379871470 0.426636920 0.104096040
0.360577560 0.636269560 0.051649450
0.520989980 0.684875230 0.319529560
0.597692160 0.719318220 0.375459560
0.561516490 0.626436390 0.391780030
0.031492290 0.536582430 0.101453150
0.227740430 0.593882750 0.282981270
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.056465627 0.000000000 0.000141164 1.000000000 0.000000000 0.000000000
0.000000000 0.056465274 0.000000000 0.000000000 1.000000000 0.000000000
0.000141164 0.000000000 0.056465627 0.000000000 0.000000000 1.000000000
Length of vectors
0.056465803 0.056465274 0.056465803
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 815
number of dos NEDOS = 301 number of ions NIONS = 402
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 729000
max r-space proj IRMAX = 1496 max aug-charges IRDMAX= 4587
dimension x,y,z NGX = 90 NGY = 90 NGZ = 90
dimension x,y,z NGXF= 180 NGYF= 180 NGZF= 180
support grid NGXF= 180 NGYF= 180 NGZF= 180
ions per type = 69 88 59 186
NGX,Y,Z is equivalent to a cutoff of 8.45, 8.45, 8.45 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.90, 16.90, 16.90 a.u.
SYSTEM = MT from job 862 (LKU-24) GPU test-2
POSCAR = MT from job 862 (LKU-24) GPU test-2
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 28.88 28.88 28.88*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.717E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1226.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.82 93.24
Fermi-wavevector in a.u.,A,eV,Ry = 0.989359 1.869618 13.317813 0.978832
Thomas-Fermi vector in A = 2.120952
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 202
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5554.60
direct lattice vectors reciprocal lattice vectors
17.710000000 0.000000000 -0.044275000 0.056465627 0.000000000 0.000141164
0.000000000 17.710000000 0.000000000 0.000000000 0.056465274 0.000000000
-0.044275000 0.000000000 17.710000000 0.000141164 0.000000000 0.056465627
length of vectors
17.710055344 17.710000000 17.710055344 0.056465803 0.056465274 0.056465803
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.05165339 0.03949210 0.98913637
0.22814200 0.06295825 0.43219178
0.06746187 0.17305052 0.09708136
0.31402101 0.16373769 0.30045773
0.04151779 0.13467144 0.46218003
0.22877543 0.07134460 0.91513737
0.02420447 0.31253601 0.50471214
0.24606668 0.21110891 0.79096216
0.09963155 0.40064837 0.96752803
0.23614123 0.29720441 0.37409533
0.08557876 0.56288767 0.04246332
0.26220914 0.54675575 0.09349352
0.13165682 0.42870032 0.38387477
0.26917525 0.36922535 0.90436457
0.26611042 0.54333682 0.82350436
0.06600139 0.72705562 0.97585983
0.18238546 0.80736826 0.44063913
0.04675715 0.89029992 0.10306820
0.22471597 0.85375370 0.10449115
0.02368452 0.74279125 0.48988710
0.23038063 0.70965736 0.88140673
0.03676836 0.85152461 0.63956011
0.23431050 0.80202248 0.70376279
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position of ions in cartesian coordinates (Angst):
0.87098752 0.69940509 17.51531816
4.02125953 1.11499061 7.64401544
1.19045144 3.06472471 1.71632401
5.54800932 2.89979449 5.30720312
0.71481704 2.38503120 8.18337013
4.01109516 1.26351287 16.19695379
0.40631503 5.53501274 8.93738035
4.32282105 3.73873880 13.99704525
1.72163745 7.09548263 17.13051022
4.16549811 5.26349010 6.61477314
1.51371978 9.96874064 0.74823640
4.63958444 9.68304433 1.64416093
2.31464623 7.59228267 6.79259307
4.72705294 6.53898095 16.00437880
4.67635488 9.62249508 14.57248018
1.12567842 12.87615503 17.27955538
3.21053720 14.29849188 7.79564388
0.82350578 15.76721158 1.82326765
3.97509348 15.11997803 1.84058897
0.39776310 13.15483304 8.67485191
4.04101667 12.56803185 15.59951309
0.62285113 15.08050084 11.32498163
4.11847986 14.20381812 12.45326491
7.37790695 1.09245888 0.33535154
9.77994140 1.38308016 7.63508276
7.40988316 3.45040477 2.56434346
9.77259812 2.90934886 4.78685487
6.67140184 0.62437933 9.66084322
10.24167413 1.06461912 16.35324792
6.32298401 3.35369701 11.45365843
10.21841827 3.66903702 14.63317055
7.44478553 6.00216818 0.37778034
8.63814630 6.89008294 8.47053511
10.81082941 10.09403517 4.20037008
6.16160059 5.09294351 8.94286387
9.90688637 6.64106227 15.93565263
7.24781507 8.95389902 12.82606553
10.15841423 9.32583098 13.90540390
7.03197443 12.89459220 17.11771556
9.06853946 7.82928302 5.44207504
7.12884843 15.71130519 1.39862085
9.99288541 14.81691105 1.88300050
10.08914404 12.44734829 15.73982999
6.99125884 15.40038825 11.25681325
9.83910343 14.15012813 12.53129103
13.26072896 0.36066964 17.54637570
15.46807611 1.30696010 8.45829827
14.54366147 4.69769527 1.54337909
17.01321620 5.15579329 3.13382965
12.65984060 2.76742180 9.43714585
15.86847646 0.22445123 15.61283301
12.27479720 2.44184045 12.60244649
15.19464810 2.79042479 13.90843752
12.30022181 5.53127982 17.43337703
17.36213089 7.53612443 4.94054431
13.44882165 10.25411231 2.29205850
16.01968575 10.44209086 4.37542945
14.75769681 7.06072676 6.48493614
14.20139496 5.57615200 14.92902924
12.75947872 10.10242723 11.92638210
14.66745589 7.61602522 12.46974562
12.89366052 12.72201445 0.08413806
15.53677437 12.88558029 6.69771873
13.02965745 15.33292555 2.13266526
15.68517975 14.43732164 3.67561432
13.18355889 12.59491102 9.20825049
15.95653043 12.67648859 15.64256649
13.02737589 14.81743101 11.56161987
15.79040974 15.06275525 13.40105096
0.92111824 17.24970789 0.97894143
4.42309383 2.17365509 6.40052982
0.51537653 2.12489238 0.53300511
5.40939003 4.51575725 5.77987985
16.99429269 1.86523314 8.88973921
4.13141230 2.62206113 15.22848753
0.87378366 3.97148149 8.63107666
5.33858568 3.18637789 12.77728620
2.41920271 0.98036857 16.83262969
17.34636373 0.26147292 16.43066853
4.87378655 8.19537582 2.37211777
3.02522469 9.75970703 1.39462947
3.67318094 6.80195196 6.19007401
1.08894978 7.79244268 5.71680911
2.82964663 9.14387649 7.06369288
3.88095077 10.99199699 15.12596084
3.60964631 8.79338797 13.61160022
3.12422212 6.57992576 16.42067741
1.21336312 11.58380993 0.59753905
1.79178966 13.46814826 7.87519167
16.86382703 13.36115666 7.57733117
0.47424022 11.58875686 9.15331280
0.33331035 14.10746439 10.01502898
5.58373790 15.04352272 12.10569856
2.62229498 12.85968756 16.49988284
17.49033436 12.61512415 16.28628151
7.23361579 17.27548072 0.85489538
9.46748593 2.48129090 6.39130816
7.61471578 2.10692257 1.61890146
8.51598535 3.44631358 3.80741189
5.32711568 0.75265587 8.65577291
6.77611475 16.94901210 10.62312508
10.61112872 2.56819156 15.79336972
6.49855952 1.89317013 10.70161427
10.20799672 5.22948300 15.12734342
11.26651742 3.51360148 13.37403046
8.78727260 1.17165765 17.18712867
7.66049956 4.75012608 1.52156910
7.48221656 7.41788521 1.21980210
10.41442544 8.76990540 5.12099226
12.15987552 9.93707905 3.27453821
11.12338704 11.36182092 5.20308787
7.08751554 6.49438008 9.01683213
4.74896839 5.40626546 8.15500319
5.69832962 4.50838511 10.42458207
9.93184127 7.85685413 14.76124837
11.39558480 9.47535314 12.76862924
8.81035505 9.45317632 12.99587229
8.53950761 6.26643361 16.86917020
7.08955132 11.93307238 0.73822629
8.46458675 15.38325931 2.29451937
8.67882951 7.74879692 7.05839595
4.49446025 13.43961745 8.41952744
6.76654581 8.91319559 11.24754905
7.11210206 14.34404572 9.99368818
11.44234346 14.64672308 12.10722242
8.46049502 15.16416873 12.10418552
8.49749806 12.52876275 16.33975272
5.55624271 12.59735376 16.34015756
0.00188771 6.53523422 3.72509393
0.23542226 4.35418060 2.09560920
15.63277187 5.59623674 2.39365526
14.11800862 2.00774763 9.15108773
15.66583260 1.76313995 15.09373749
12.55713900 2.99547542 11.08296107
15.14359501 4.28867344 14.57202542
13.68531816 2.36240083 13.41901291
14.48208197 17.56371044 16.48666567
11.64753977 0.49269096 17.05899006
13.55142215 5.79484199 0.82333162
16.59534453 8.88431395 4.43165051
17.33370258 11.32296448 3.91544266
14.75625543 10.50856959 3.28588077
16.31762831 6.79105074 5.95958934
15.65623115 8.35672295 13.58125618
13.76144972 8.80019995 11.75048708
13.01882477 5.12126906 15.99025799
13.10157758 11.44632277 1.16708291
15.52744321 13.89941935 5.32158961
12.93964768 14.07010815 1.04476653
14.18787780 15.06821931 3.29459057
14.32603340 12.81201880 7.94631999
15.96019507 13.92251301 14.55591518
13.43319889 13.65368814 10.46339550
17.08947136 14.81365329 12.36701956
14.28228633 14.85321974 12.67476189
11.38841105 12.64705103 16.90006735
16.53550049 5.84527564 11.33369854
5.64514536 3.23933291 3.38931150
2.44243851 1.60566086 8.69738784
5.00124966 5.45237699 14.46928672
1.37530001 8.95531794 16.90347211
1.69391809 6.84870972 8.41753589
5.22515696 8.38077650 15.88560841
6.18461435 10.22587744 13.65818302
0.68914516 14.55931839 0.31988642
5.64164010 15.65842401 2.55692200
2.43445577 15.70226724 2.78519165
4.06517057 14.01786719 14.36162813
2.50228459 15.19634638 11.90601922
8.27578286 0.50902401 8.57345512
5.46925163 1.56433599 17.49679699
10.42923477 10.61072141 15.28010608
5.69837924 5.65889649 17.38413226
7.01168567 14.73304942 17.47919307
11.35853070 15.50401336 2.96913261
10.06159943 13.94802267 14.46424755
13.54202192 17.00065429 1.36326961
10.99227464 1.87869752 9.03999699
15.50029785 11.09722272 6.06270991
13.55933527 6.36618519 13.35457166
11.27403253 7.05558430 17.13089692
17.07968588 15.78053269 3.18920948
12.73079383 10.82771123 10.05048366
15.93646243 16.86186137 14.02814986
14.25327269 13.05749091 16.50961184
6.77230998 1.48842597 5.48009525
0.38690743 2.02238654 6.37073921
0.16727981 5.81552196 10.83874139
0.31967600 6.09643886 16.42807946
2.61686281 4.33538746 6.20732476
3.54012035 14.71859682 6.01970387
3.88426729 15.79414778 0.07681170
4.13678457 12.57529365 11.53655050
8.03159904 3.96134145 11.83747538
9.51362388 7.90315143 9.74996701
7.21598548 3.82798958 8.10735466
7.58512878 8.53675838 4.58643350
9.92788150 12.98039007 2.19290030
9.52307985 12.60210128 11.55632109
15.41293557 17.20236818 8.86396107
13.67183475 3.55868849 2.74603838
12.68814771 4.44263373 8.64247716
11.50477415 0.75478904 12.56018643
11.26168132 4.21559790 0.48890479
13.46044093 11.37083886 13.08651779
15.77837920 7.02454718 11.02872288
15.97001248 13.21145988 2.30586829
2.81497662 3.75861012 1.14583491
3.96594417 13.24597242 1.98008448
10.53533019 1.43843985 3.93264226
10.26604347 15.43193419 0.12730583
16.40642438 2.74197112 12.50802945
13.50439453 6.27730791 5.35943054
4.95366739 12.20551789 7.84099063
17.33630479 10.99295155 10.09098188
10.15299611 11.84699328 6.13797246
1.32785957 2.22532596 2.94478010
0.42624981 16.48229091 10.85288562
2.97121458 3.88222008 13.39757592
1.89670255 6.83812481 0.89273132
4.58830684 10.83248408 4.61575424
4.72902829 12.78490319 1.33662540
15.06435258 6.56692326 15.64880947
3.14232738 15.48566828 8.69027893
3.71409571 17.53661680 6.96811593
4.23282521 0.08047743 15.32841477
10.67291133 4.08826247 4.88532465
15.26289105 3.91938434 0.49177225
8.83941572 3.33064178 14.24917278
9.65981114 10.35207766 3.31436827
7.14333047 7.58035020 13.40438638
9.42836742 6.45165914 5.00590801
10.39038601 0.20035996 6.94604263
9.96540486 0.12647579 15.24664707
16.73920833 4.25373054 4.27984119
13.66918894 1.76069579 0.17815355
13.05075791 16.13432784 10.89147535
16.81632589 5.77295296 8.22418125
13.73359155 9.04044601 1.50183758
9.35660706 5.60525325 8.22750477
14.67507954 6.50234197 7.86068307
14.50389271 8.52763472 6.57955986
15.83859188 11.37427761 14.94319586
15.32123959 1.56790083 6.99649706
11.91501998 12.99255365 8.54352719
5.02252297 4.11622355 3.15854336
2.79177241 2.24621686 9.52707661
4.70833977 6.04316346 13.57990136
2.06519049 9.38270044 16.15244267
1.26437908 7.74800705 8.90929976
6.32854960 8.43577986 15.90574882
6.80154417 10.77070682 14.39031554
0.98345373 15.23067598 17.21527728
5.88938760 14.99982630 3.40439168
2.56703152 16.71365311 3.20858047
4.92791546 14.62119642 14.69392962
2.85004404 15.72707258 10.99066444
8.91097380 17.59247219 9.23109652
5.46535815 2.66756485 17.56110159
11.51938464 10.53193015 15.44682096
5.09833947 5.69816895 0.57590165
7.81164341 15.19605629 16.87602726
11.37393909 14.95795402 3.92685216
10.99986344 14.50316086 14.63748057
14.64834512 16.99404403 1.40766489
10.35586456 2.45115769 9.75005124
16.07658654 10.51700363 6.80403204
12.63752449 6.92255830 13.60805909
11.90145790 7.86545410 16.72521950
17.67001633 16.04553592 4.08292836
13.26978142 10.02678853 9.50748490
15.14522296 17.37624708 13.44940829
13.70929991 12.95779689 15.54877382
5.21886150 2.39731167 2.81930217
2.23255066 0.62508047 9.17398785
6.10364809 5.36399931 14.39697106
0.36398257 9.05979171 16.47697107
2.60502317 6.63257617 9.00493846
4.91995840 8.77228243 16.87961444
5.88240751 10.95627007 12.89367137
17.30714826 14.51702620 0.12153115
5.57334893 16.68133165 2.96845609
2.28847896 15.02381060 3.64031254
3.18017300 14.60657575 14.66392018
2.40563067 16.02241924 12.64292247
7.94393955 17.48386420 7.81342024
5.09631969 1.24185176 0.76595028
9.99210672 10.12872197 16.17926668
5.68470731 4.59566371 17.08649348
6.08660841 15.09623724 17.01099509
11.19863822 16.56728882 3.20502056
9.27534106 14.57712579 14.92344198
13.25052790 17.68356906 2.18998528
11.07176566 0.88422878 9.52730139
14.45209647 10.78778404 6.22017028
13.24509650 5.57751266 12.65204744
10.87886872 7.41170655 0.36828786
16.49217734 16.69540349 2.98078613
11.69383896 10.74926762 9.67253073
16.87575163 17.21376881 13.55441999
14.31499993 14.15763894 16.62949161
7.11040871 1.28814092 6.49588620
6.11681393 0.64532690 5.19252282
7.61511190 1.47865377 4.78460092
1.28331640 2.05303618 5.73683425
17.67619532 1.00635038 6.25819524
17.35242132 2.70815369 5.90039960
0.67045299 4.99149762 11.37089381
0.69390769 6.74551320 11.13510929
17.08277910 6.34767983 16.88943504
0.20252155 6.29837466 15.35251570
0.48147578 5.01642657 16.55228688
2.66845330 4.13818484 5.12249127
2.53797367 3.37604561 6.70578706
1.70765758 4.91808648 6.39061126
2.80245589 15.44858743 5.66405975
4.53929189 15.16001343 5.88696742
3.46656032 13.82044568 5.38868412
2.88549741 16.28916708 17.59342981
4.62716241 16.54328539 17.62023726
3.96282306 15.01313324 17.02828511
3.42785956 11.88634065 12.02616066
3.82482977 12.70875728 10.49494808
5.13172148 12.11000803 11.51922068
8.67255228 3.16762849 12.22959837
8.49307664 4.32587400 10.90422223
8.03134660 4.79729401 12.55064653
9.57602583 7.38600332 10.71823628
9.04456763 8.88293274 9.91782212
10.54336092 8.07412395 9.39267014
7.62006399 4.17997902 7.15076275
8.07035655 3.57367044 8.74478464
6.64936827 2.90754138 7.93490259
7.31916640 9.51584599 5.01559538
7.78114823 8.67346453 3.51327459
6.71540254 7.87355466 4.70882432
9.52817696 12.85831362 3.21410288
9.26088337 12.43040956 1.52174732
10.91910237 12.51145495 2.16889960
8.54738371 12.16876928 11.82136186
9.50435766 12.83447401 10.48161528
10.29108391 11.84096515 11.74227414
14.45044358 16.76256459 8.56837131
16.21558362 16.65799164 8.33999336
15.54220239 17.03372452 9.94283410
13.11958286 2.76621186 2.22861949
14.41818923 3.07388609 3.39235196
12.96796769 4.10738201 3.39106355
11.75162279 4.98225264 8.85341192
13.52621329 5.04142051 9.01999241
12.79359507 4.36010336 7.55054461
11.48460495 0.29777594 13.55921169
10.47064258 0.78704303 12.19151634
12.07844893 0.08638655 11.89984554
11.73474860 3.22577839 0.47154520
11.10316024 4.50961206 1.53947185
10.27829592 4.12644718 0.02244594
13.70591557 10.90414157 14.04944659
14.37613041 11.81873999 12.67267040
12.73854439 12.18240386 13.26617445
16.45615189 7.88582893 10.84631001
15.19830017 6.89061016 10.09807362
15.32964548 12.33220637 2.28677166
15.72823287 13.82404010 1.42233910
17.01534851 12.90291360 2.22628688
3.59542947 2.98842861 1.13202665
2.73853473 4.18468651 0.13587164
3.13154892 4.55967380 1.82735929
0.15962136 10.93744257 3.24119093
2.99514067 12.79397886 1.74842607
4.20784805 12.98096671 3.02132417
10.79801422 1.69234245 2.89407570
11.44195309 1.10676183 4.45628680
9.82945037 0.59435150 3.90831728
9.81402606 16.43027168 0.05318284
11.27377468 15.51208008 17.54480814
9.73292369 14.78757797 17.10451820
16.43662580 1.75215036 12.03041298
16.15229223 3.48940608 11.74538095
17.41612071 2.97117323 12.87656405
13.59483163 6.67211286 4.33645073
13.62866064 5.18612857 5.32171411
12.48755084 6.49886054 5.72365942
4.10649203 11.56122986 7.56023523
5.57503875 12.40001300 6.94831595
5.56380201 11.68584060 8.59080115
17.23769101 11.62585276 10.98915133
16.32950889 10.79667145 9.68869437
0.07447113 10.03330386 10.42914763
3.72691854 9.19803261 7.42687980
3.22628061 9.26669977 12.85747289
15.67437403 7.94158125 14.46222292
6.87216101 8.09372910 10.72965152
6.28401908 14.19047594 9.49819533
4.09275925 7.66749651 2.63546866
6.72291488 7.55573985 1.82672206
6.38354181 11.26833391 0.89874719
9.21258537 12.12914032 5.63580168
10.56850468 12.73912568 6.62292599
9.92711098 11.09418847 6.91356319
0.55323662 9.50287484 1.79534097
4.02075402 10.51766350 5.00151508
--------------------------------------------------------------------------------------------------------
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 2071864. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37200. 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 1420
Maximum index for augmentation-charges 4272 (set IRDMAX)