vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.12.05 22:59:26
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 1.67 78 1.71
2 0.228 0.063 0.432- 225 1.49 71 1.68 100 1.69 159 1.95
3 0.067 0.173 0.097- 217 1.49 130 1.65 72 1.65 208 1.85
4 0.314 0.164 0.300- 73 1.69 71 1.72 186 1.88 158 1.94
5 0.042 0.135 0.462- 76 1.66 74 1.69 187 1.87 159 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 1.48 76 1.66 162 1.91 188 1.93
8 0.246 0.211 0.791- 219 1.49 75 1.67 77 1.67 160 1.90
9 0.100 0.401 0.968- 220 1.49 87 1.65 189 1.86 161 1.91
10 0.236 0.297 0.374- 113 1.65 73 1.67 82 1.67 190 1.85
11 0.086 0.563 0.042- 401 1.49 88 1.65 81 1.66 161 1.85
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 1.88
14 0.269 0.369 0.904- 87 1.65 160 1.89 173 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 1.68 165 1.90
17 0.182 0.807 0.441- 224 1.49 89 1.65 122 1.67 191 1.84
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 1.88 167 1.89 166 1.89
20 0.024 0.743 0.490- 89 1.63 91 1.64 92 1.64 90 1.64
21 0.230 0.710 0.881- 85 1.65 128 1.69 94 1.70 168 1.90
22 0.037 0.852 0.640- 218 1.49 92 1.65 154 1.66 169 1.97
23 0.234 0.802 0.704- 93 1.72 193 1.87 168 1.91 169 1.98
24 0.417 0.062 0.020- 96 1.62 98 1.65 106 1.68 171 2.00
25 0.553 0.078 0.433- 233 1.50 97 1.68 178 1.92 170 1.97
26 0.419 0.195 0.146- 98 1.65 99 1.66 107 1.68 158 1.95
27 0.552 0.164 0.272- 227 1.49 97 1.68 99 1.68 210 1.86
28 0.378 0.035 0.546- 103 1.65 100 1.68 101 1.69 170 1.93
29 0.581 0.060 0.925- 234 1.47 102 1.64 106 1.67 138 1.68
30 0.359 0.189 0.648- 77 1.65 103 1.65 114 1.67 194 1.86
31 0.579 0.207 0.828- 229 1.47 104 1.64 105 1.64 102 1.64
32 0.420 0.339 0.022- 108 1.65 118 1.68 107 1.71 173 1.88
33 0.489 0.389 0.480- 240 1.49 121 1.65 112 1.69 195 1.85
34 0.611 0.570 0.239- 230 1.48 110 1.64 111 1.64 109 1.66
35 0.349 0.288 0.506- 113 1.65 114 1.65 112 1.68 196 1.84
36 0.562 0.375 0.901- 104 1.65 115 1.69 118 1.69 181 1.86
37 0.411 0.506 0.725- 231 1.49 123 1.65 117 1.65 164 1.85
38 0.576 0.527 0.787- 117 1.63 116 1.68 115 1.71 172 1.90
39 0.399 0.728 0.968- 119 1.64 127 1.69 128 1.70 174 1.87
40 0.513 0.442 0.309- 232 1.49 121 1.65 109 1.67 197 1.85
41 0.403 0.887 0.080- 120 1.64 96 1.66 166 1.88 174 1.90
42 0.565 0.837 0.108- 120 1.68 198 1.86 211 1.87 175 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 1.77 199 1.85 176 1.95
46 0.751 0.020 0.993- 236 1.49 137 1.69 138 1.69 177 1.87
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 1.63 129 1.64
50 0.716 0.156 0.535- 134 1.66 132 1.67 202 1.85 178 1.93
51 0.898 0.013 0.884- 133 1.64 137 1.67 79 1.69 184 1.91
52 0.695 0.138 0.713- 136 1.63 134 1.63 105 1.66 203 1.86
53 0.860 0.158 0.787- 133 1.64 135 1.64 136 1.64 212 1.84
54 0.697 0.312 0.986- 146 1.65 139 1.65 181 1.86 204 1.86
55 0.981 0.426 0.281- 143 1.63 140 1.63 83 1.63 129 1.64
56 0.760 0.579 0.131- 239 1.47 110 1.64 142 1.66 147 1.67
57 0.905 0.590 0.249- 141 1.65 140 1.66 142 1.67 179 1.87
58 0.834 0.399 0.368- 241 1.48 242 1.49 143 1.66 213 1.86
59 0.804 0.315 0.845- 223 1.50 135 1.63 146 1.65 180 1.87
60 0.722 0.570 0.675- 145 1.65 116 1.72 205 1.85 183 2.00
61 0.830 0.430 0.706- 145 1.66 144 1.66 180 1.89 206 1.90
62 0.728 0.718 0.007- 149 1.65 147 1.68 156 1.72 185 1.92
63 0.878 0.728 0.380- 90 1.66 148 1.70 151 1.73 179 1.90
64 0.736 0.866 0.122- 150 1.66 149 1.67 175 1.87 177 1.90
65 0.886 0.815 0.210- 150 1.67 148 1.73 207 1.85 182 1.99
66 0.746 0.711 0.522- 245 1.49 153 1.66 151 1.71 183 2.01
67 0.903 0.716 0.886- 243 1.48 152 1.65 95 1.67 185 1.94
68 0.737 0.837 0.655- 237 1.48 153 1.65 155 1.68 125 1.68
69 0.894 0.851 0.759- 152 1.63 154 1.67 155 1.69 184 1.91
70 0.052 0.974 0.055- 1 1.65 18 1.71
71 0.251 0.123 0.362- 2 1.68 4 1.72
72 0.029 0.120 0.030- 1 1.65 3 1.65
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- 8 1.67 6 1.67
76 0.051 0.224 0.487- 5 1.66 7 1.66
77 0.303 0.180 0.722- 30 1.65 8 1.67
78 0.139 0.055 0.951- 1 1.71 6 1.73
79 0.982 0.015 0.930- 1 1.67 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 1.65
88 0.069 0.654 0.034- 16 1.65 11 1.65
89 0.102 0.760 0.445- 20 1.63 17 1.65
90 0.953 0.754 0.430- 20 1.64 63 1.66
91 0.028 0.654 0.517- 215 1.42 20 1.64
92 0.020 0.797 0.566- 20 1.64 22 1.65
93 0.317 0.849 0.684- 44 1.68 23 1.72
94 0.150 0.726 0.932- 16 1.68 21 1.70
95 0.990 0.712 0.922- 67 1.67 16 1.67
96 0.409 0.975 0.049- 24 1.62 41 1.66
97 0.535 0.140 0.362- 27 1.68 25 1.68
98 0.430 0.119 0.092- 24 1.65 26 1.65
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- 31 1.64 29 1.64
103 0.368 0.107 0.605- 28 1.65 30 1.65
104 0.579 0.295 0.856- 31 1.64 36 1.65
105 0.638 0.198 0.757- 31 1.64 52 1.66
106 0.499 0.066 0.972- 29 1.67 24 1.68
107 0.433 0.268 0.087- 26 1.68 32 1.71
108 0.423 0.419 0.070- 396 0.98 32 1.65
109 0.589 0.495 0.291- 34 1.66 40 1.67
110 0.687 0.561 0.187- 34 1.64 56 1.64
111 0.629 0.642 0.295- 216 1.43 34 1.64
112 0.401 0.367 0.510- 35 1.68 33 1.69
113 0.269 0.305 0.461- 10 1.65 35 1.65
114 0.323 0.255 0.589- 35 1.65 30 1.67
115 0.563 0.444 0.835- 36 1.69 38 1.71
116 0.645 0.535 0.723- 38 1.68 60 1.72
117 0.499 0.534 0.735- 38 1.63 37 1.65
118 0.485 0.354 0.954- 32 1.68 36 1.69
119 0.400 0.674 0.043- 397 0.98 39 1.64
120 0.478 0.869 0.131- 41 1.64 42 1.68
121 0.491 0.438 0.400- 33 1.65 40 1.65
122 0.255 0.759 0.476- 214 1.44 17 1.67
123 0.384 0.503 0.636- 393 0.97 37 1.65
124 0.403 0.810 0.565- 394 0.98 44 1.65
125 0.648 0.827 0.685- 68 1.68 45 1.73
126 0.479 0.856 0.685- 44 1.71 45 1.77
127 0.482 0.707 0.924- 39 1.69 43 1.70
128 0.316 0.711 0.923- 21 1.69 39 1.70
129 0.001 0.369 0.210- 55 1.64 49 1.64
130 0.014 0.246 0.118- 49 1.63 3 1.65
131 0.883 0.316 0.137- 49 1.63 48 1.65
132 0.798 0.113 0.519- 47 1.67 50 1.67
133 0.887 0.100 0.854- 53 1.64 51 1.64
134 0.711 0.169 0.628- 52 1.63 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 1.67 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 1.65
140 0.938 0.502 0.253- 55 1.63 57 1.66
141 0.979 0.639 0.224- 369 0.97 57 1.65
142 0.834 0.593 0.188- 56 1.66 57 1.67
143 0.922 0.383 0.339- 55 1.63 58 1.66
144 0.886 0.472 0.769- 392 0.97 61 1.66
145 0.779 0.497 0.665- 60 1.65 61 1.66
146 0.737 0.289 0.905- 59 1.65 54 1.65
147 0.740 0.646 0.068- 56 1.67 62 1.68
148 0.878 0.785 0.303- 63 1.70 65 1.73
149 0.731 0.794 0.061- 62 1.65 64 1.67
150 0.802 0.851 0.188- 64 1.66 65 1.67
151 0.810 0.723 0.451- 66 1.71 63 1.73
152 0.903 0.786 0.824- 69 1.63 67 1.65
153 0.760 0.771 0.593- 68 1.65 66 1.66
154 0.967 0.836 0.701- 22 1.66 69 1.67
155 0.808 0.839 0.718- 68 1.68 69 1.69
156 0.645 0.714 0.956- 62 1.72 43 1.75
157 0.935 0.330 0.642- 206 1.43 188 1.44
158 0.319 0.183 0.192- 246 1.10 274 1.10 4 1.94 26 1.95
159 0.139 0.091 0.491- 247 1.10 275 1.11 2 1.95 5 1.97
160 0.284 0.308 0.818- 248 1.10 276 1.11 14 1.89 8 1.90
161 0.080 0.506 0.955- 249 1.10 277 1.10 11 1.85 9 1.91
162 0.097 0.387 0.476- 278 1.11 250 1.11 13 1.88 7 1.91
163 0.297 0.473 0.898- 251 1.11 279 1.11 15 1.89 14 1.91
164 0.351 0.577 0.772- 280 1.10 252 1.10 37 1.85 15 1.86
165 0.039 0.822 0.018- 281 1.10 253 1.10 16 1.90 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 1.89
168 0.232 0.792 0.812- 284 1.10 256 1.10 21 1.90 23 1.91
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 1.93 25 1.97
171 0.311 0.088 0.989- 259 1.11 287 1.11 6 1.98 24 2.00
172 0.591 0.599 0.864- 288 1.10 260 1.11 38 1.90 43 1.92
173 0.324 0.320 0.982- 261 1.10 289 1.10 32 1.88 14 1.90
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- 263 1.10 291 1.10 64 1.87 42 1.88
176 0.570 0.788 0.818- 292 1.10 264 1.10 45 1.95 43 1.97
177 0.765 0.960 0.079- 293 1.11 265 1.11 46 1.87 64 1.90
178 0.622 0.106 0.512- 266 1.11 294 1.11 25 1.92 50 1.93
179 0.876 0.627 0.345- 267 1.10 295 1.10 57 1.87 63 1.90
180 0.768 0.359 0.756- 296 1.10 268 1.10 59 1.87 61 1.89
181 0.639 0.398 0.969- 297 1.10 269 1.10 54 1.86 36 1.86
182 0.965 0.891 0.182- 270 1.10 298 1.11 65 1.99 18 2.02
183 0.720 0.611 0.569- 271 1.10 299 1.11 60 2.00 66 2.01
184 0.902 0.952 0.794- 300 1.11 272 1.11 51 1.91 69 1.91
185 0.807 0.737 0.934- 273 1.11 301 1.11 62 1.92 67 1.94
186 0.383 0.084 0.310- 302 1.09 304 1.09 303 1.11 4 1.88
187 0.023 0.114 0.360- 305 1.09 307 1.10 306 1.10 5 1.87
188 0.011 0.328 0.612- 308 1.10 309 1.11 157 1.44 7 1.93
189 0.020 0.344 0.928- 311 1.10 312 1.10 310 1.10 9 1.86
190 0.149 0.245 0.351- 314 1.08 315 1.09 313 1.10 10 1.85
191 0.201 0.831 0.340- 316 1.10 318 1.10 317 1.10 17 1.84
192 0.219 0.892 0.005- 321 1.09 319 1.09 320 1.10 19 1.88
193 0.235 0.710 0.652- 323 1.09 324 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 1.86
195 0.539 0.446 0.552- 328 1.10 329 1.10 330 1.10 33 1.85
196 0.409 0.216 0.459- 331 1.09 333 1.09 332 1.10 35 1.84
197 0.429 0.482 0.260- 335 1.09 336 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- 341 1.09 342 1.10 340 1.10 45 1.85
200 0.872 0.971 0.503- 345 1.09 344 1.10 343 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- 351 1.09 350 1.10 349 1.10 50 1.85
203 0.651 0.043 0.711- 352 1.09 354 1.10 353 1.10 52 1.86
204 0.636 0.238 0.029- 357 1.09 356 1.10 355 1.10 54 1.86
205 0.762 0.642 0.741- 358 1.09 359 1.10 360 1.10 60 1.85
206 0.892 0.397 0.625- 362 1.10 361 1.11 157 1.43 61 1.90
207 0.902 0.746 0.132- 363 1.09 365 1.09 364 1.10 65 1.85
208 0.159 0.212 0.065- 367 1.09 366 1.10 368 1.10 3 1.85
209 0.224 0.748 0.112- 222 1.10 370 1.10 371 1.10 19 1.88
210 0.595 0.081 0.224- 372 1.09 373 1.10 374 1.10 27 1.86
211 0.580 0.871 0.009- 377 1.09 376 1.09 375 1.10 42 1.87
212 0.928 0.155 0.709- 379 1.10 378 1.10 380 1.10 53 1.84
213 0.763 0.354 0.305- 381 1.10 382 1.10 383 1.10 58 1.86
214 0.281 0.689 0.443- 386 1.10 385 1.10 384 1.10 122 1.44
215 0.980 0.621 0.572- 387 1.10 389 1.10 388 1.10 91 1.42
216 0.574 0.669 0.348- 399 1.10 400 1.10 398 1.10 111 1.43
217 0.075 0.126 0.166- 3 1.49
218 0.026 0.931 0.613- 22 1.49
219 0.170 0.219 0.757- 8 1.49
220 0.107 0.386 0.051- 9 1.49
221 0.260 0.612 0.261- 402 0.75
222 0.267 0.722 0.076- 209 1.10
223 0.853 0.371 0.886- 59 1.50
224 0.179 0.874 0.491- 17 1.49
225 0.211 0.990 0.394- 2 1.49
226 0.241 0.005 0.866- 6 1.48
227 0.603 0.231 0.277- 27 1.49
228 0.862 0.221 0.030- 48 1.49
229 0.501 0.188 0.806- 31 1.47
230 0.546 0.585 0.189- 34 1.48
231 0.405 0.428 0.758- 37 1.49
232 0.533 0.364 0.284- 40 1.49
233 0.588 0.011 0.394- 25 1.50
234 0.565 0.007 0.862- 29 1.47
235 0.946 0.240 0.244- 49 1.48
236 0.772 0.099 0.012- 46 1.49
237 0.738 0.911 0.617- 68 1.48
238 0.951 0.326 0.467- 7 1.48
239 0.776 0.510 0.087- 56 1.47
240 0.529 0.317 0.466- 33 1.49
241 0.830 0.367 0.446- 58 1.48
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 1.10
249 0.119 0.530 0.912- 161 1.10
250 0.073 0.437 0.503- 162 1.11
251 0.360 0.476 0.899- 163 1.11
252 0.386 0.608 0.814- 164 1.10
253 0.058 0.860 0.972- 165 1.10
254 0.333 0.847 0.193- 166 1.10
255 0.145 0.944 0.182- 167 1.10
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 1.10
262 0.443 0.858 0.954- 174 1.10
263 0.643 0.845 0.223- 175 1.10
264 0.623 0.819 0.828- 176 1.10
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 1.10
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 1.10
272 0.857 0.981 0.762- 184 1.11
273 0.776 0.732 0.880- 185 1.11
274 0.295 0.135 0.160- 158 1.10
275 0.127 0.035 0.518- 159 1.11
276 0.347 0.303 0.814- 160 1.11
277 0.023 0.512 0.930- 161 1.10
278 0.148 0.375 0.509- 162 1.11
279 0.280 0.495 0.954- 163 1.11
280 0.334 0.619 0.729- 164 1.10
281 0.977 0.820 0.009- 165 1.10
282 0.315 0.942 0.168- 166 1.10
283 0.130 0.848 0.206- 167 1.10
284 0.182 0.825 0.828- 168 1.10
285 0.138 0.905 0.714- 169 1.11
286 0.450 0.987 0.442- 170 1.11
287 0.288 0.070 0.044- 171 1.11
288 0.566 0.572 0.915- 172 1.10
289 0.323 0.259 0.966- 173 1.10
290 0.346 0.852 0.961- 174 1.10
291 0.633 0.935 0.183- 175 1.10
292 0.526 0.823 0.844- 176 1.10
293 0.749 0.999 0.126- 177 1.11
294 0.627 0.050 0.540- 178 1.11
295 0.817 0.609 0.353- 179 1.10
296 0.750 0.315 0.716- 180 1.10
297 0.614 0.419 0.022- 181 1.10
298 0.932 0.943 0.171- 182 1.11
299 0.662 0.607 0.548- 183 1.11
300 0.955 0.972 0.768- 184 1.11
301 0.811 0.799 0.941- 185 1.11
302 0.402 0.073 0.368- 186 1.09
303 0.346 0.036 0.294- 186 1.11
304 0.431 0.083 0.271- 186 1.09
305 0.073 0.116 0.324- 187 1.09
306 0.999 0.057 0.356- 187 1.10
307 0.981 0.153 0.336- 187 1.10
308 0.039 0.282 0.642- 188 1.10
309 0.041 0.381 0.629- 188 1.11
310 0.967 0.358 0.956- 189 1.10
311 0.014 0.356 0.867- 189 1.10
312 0.030 0.283 0.935- 189 1.10
313 0.151 0.234 0.290- 190 1.10
314 0.144 0.191 0.379- 190 1.08
315 0.097 0.278 0.361- 190 1.09
316 0.159 0.872 0.320- 191 1.10
317 0.257 0.856 0.333- 191 1.10
318 0.197 0.780 0.305- 191 1.10
319 0.165 0.920 0.994- 192 1.09
320 0.264 0.934 0.996- 192 1.10
321 0.226 0.848 0.962- 192 1.09
322 0.195 0.671 0.680- 193 1.10
323 0.217 0.718 0.593- 193 1.09
324 0.291 0.684 0.651- 193 1.10
325 0.491 0.179 0.692- 194 1.09
326 0.481 0.244 0.617- 194 1.10
327 0.455 0.271 0.710- 194 1.10
328 0.542 0.417 0.607- 195 1.10
329 0.512 0.502 0.561- 195 1.10
330 0.597 0.456 0.532- 195 1.10
331 0.431 0.236 0.405- 196 1.09
332 0.457 0.202 0.495- 196 1.10
333 0.377 0.164 0.449- 196 1.09
334 0.414 0.537 0.284- 197 1.10
335 0.440 0.490 0.199- 197 1.09
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 1.09
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 1.09
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 1.09
352 0.650 0.017 0.767- 203 1.09
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 1.09
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 1.09
368 0.177 0.257 0.104- 208 1.10
369 0.009 0.618 0.183- 141 0.97
370 0.169 0.722 0.099- 209 1.10
371 0.238 0.733 0.171- 209 1.10
372 0.610 0.096 0.165- 210 1.09
373 0.647 0.062 0.253- 210 1.10
374 0.556 0.034 0.222- 210 1.10
375 0.554 0.928 0.004- 211 1.10
376 0.639 0.876 0.992- 211 1.09
377 0.552 0.835 0.967- 211 1.09
378 0.930 0.099 0.682- 212 1.10
379 0.914 0.197 0.665- 212 1.10
380 0.985 0.168 0.730- 212 1.10
381 0.768 0.377 0.247- 213 1.10
382 0.770 0.293 0.302- 213 1.10
383 0.706 0.367 0.325- 213 1.10
384 0.233 0.653 0.427- 214 1.10
385 0.316 0.700 0.393- 214 1.10
386 0.315 0.660 0.486- 214 1.10
387 0.975 0.656 0.623- 215 1.10
388 0.923 0.610 0.549- 215 1.10
389 0.006 0.567 0.589- 215 1.10
390 0.211 0.519 0.420- 84 0.97
391 0.184 0.523 0.726- 86 0.97
392 0.887 0.448 0.819- 144 0.97
393 0.390 0.457 0.607- 123 0.97
394 0.356 0.801 0.537- 124 0.98
395 0.231 0.433 0.149- 80 0.98
396 0.380 0.427 0.104- 108 0.98
397 0.361 0.636 0.052- 119 0.98
398 0.521 0.685 0.320- 216 1.10
399 0.598 0.719 0.375- 216 1.10
400 0.562 0.626 0.392- 216 1.10
401 0.031 0.537 0.101- 11 1.49
402 0.228 0.594 0.283- 221 0.75
LATTYP: Found a simple tetragonal cell.
ALAT = 17.7100000000
C/A-ratio = 0.9950000000
Lattice vectors:
A1 = ( 17.7100000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.7100000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.6214500000)
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
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 5526.8638
direct lattice vectors reciprocal lattice vectors
17.710000000 0.000000000 0.000000000 0.056465274 0.000000000 0.000000000
0.000000000 17.710000000 0.000000000 0.000000000 0.056465274 0.000000000
0.000000000 0.000000000 17.621450000 0.000000000 0.000000000 0.056749019
length of vectors
17.710000000 17.710000000 17.621450000 0.056465274 0.056465274 0.056749019
position of ions in fractional coordinates (direct lattice)
0.051653390 0.039492100 0.989136370
0.228142000 0.062958250 0.432191780
0.067461870 0.173050520 0.097081360
0.314021010 0.163737690 0.300457730
0.041517790 0.134671440 0.462180030
0.228775430 0.071344600 0.915137370
0.024204470 0.312536010 0.504712140
0.246066680 0.211108910 0.790962160
0.099631550 0.400648370 0.967528030
0.236141230 0.297204410 0.374095330
0.085578760 0.562887670 0.042463320
0.262209140 0.546755750 0.093493520
0.131656820 0.428700320 0.383874770
0.269175250 0.369225350 0.904364570
0.266110420 0.543336820 0.823504360
0.066001390 0.727055620 0.975859830
0.182385460 0.807368260 0.440639130
0.046757150 0.890299920 0.103068200
0.224715970 0.853753700 0.104491150
0.023684520 0.742791250 0.489887100
0.230380630 0.709657360 0.881406730
0.036768360 0.851524610 0.639560110
0.234310500 0.802022480 0.703762790
0.416645480 0.061685990 0.019977330
0.553308320 0.078096000 0.432500310
0.418765690 0.194828050 0.145843270
0.552491610 0.164277180 0.271672300
0.378068650 0.035255750 0.546447330
0.580611040 0.060114010 0.924842150
0.358648100 0.189367420 0.647630580
0.579055070 0.207173180 0.827713620
0.420427810 0.338914070 0.022382540
0.488954080 0.389050420 0.479513470
0.611033200 0.569962460 0.238702630
0.349181050 0.287574450 0.505834210
0.561648090 0.374989400 0.901215110
0.411063000 0.505584360 0.725254960
0.575564170 0.526585600 0.786611350
0.399481250 0.728096680 0.967555200
0.512828990 0.442082610 0.308570330
0.402732330 0.887143150 0.079980340
0.564520350 0.836640940 0.107735440
0.571911740 0.702842930 0.890183590
0.396354870 0.869587140 0.636609930
0.557340110 0.798990860 0.708976130
0.751252290 0.020365310 0.992639040
0.874608620 0.073797860 0.479786650
0.821434830 0.265256650 0.089200910
0.961104300 0.291123280 0.179355310
0.716178020 0.156263230 0.534661470
0.898227440 0.012673700 0.883828460
0.694883130 0.137879190 0.713337800
0.859938700 0.157562100 0.787493580
0.697000700 0.312325230 0.986122910
0.981061030 0.425529330 0.281421840
0.759719700 0.579001260 0.131321010
0.905179250 0.589615520 0.249322770
0.834218040 0.398685870 0.368259240
0.803998110 0.314858950 0.844981720
0.722155540 0.570436320 0.675231820
0.829967370 0.430040950 0.706182520
0.728060500 0.718352030 0.006571030
0.878239180 0.727587820 0.380384120
0.736028830 0.865777840 0.122261600
0.886192370 0.815207320 0.209760050
0.745717790 0.711175100 0.521810680
0.903203660 0.715781400 0.885519810
0.737231030 0.836670300 0.654673110
0.893507130 0.850522600 0.758927780
0.052149710 0.974009480 0.055406570
0.250656290 0.122736030 0.362034310
0.029176300 0.119982630 0.030169220
0.306260510 0.254983470 0.327128150
0.960848300 0.105320900 0.504363680
0.235432500 0.148055400 0.860469300
0.050557140 0.224250790 0.487482500
0.303250280 0.179919700 0.722231090
0.138977960 0.055356780 0.950806490
0.981792720 0.014764140 0.930216680
0.275536270 0.462754140 0.134631120
0.171018080 0.551084530 0.079175680
0.208282280 0.384074080 0.350044930
0.062295240 0.440002410 0.322956930
0.160774910 0.516311490 0.399255290
0.221275560 0.620666120 0.854644710
0.205742410 0.496521060 0.769097090
0.178729170 0.371537310 0.927644870
0.068597660 0.654083000 0.033911700
0.102286220 0.760482680 0.444930570
0.953296210 0.754441370 0.430239320
0.028070390 0.654362330 0.516914490
0.020234340 0.796581840 0.565551940
0.316998150 0.849436630 0.684344080
0.150398720 0.726125780 0.932046400
0.989901730 0.712316440 0.922084100
0.408571330 0.975464750 0.049293330
0.535489750 0.140106770 0.362225690
0.430198230 0.118967960 0.092487210
0.481397920 0.194597040 0.216190050
0.302020810 0.042498920 0.489505640
0.384117170 0.957030610 0.600797960
0.601393490 0.145013640 0.893280430
0.368455920 0.106898370 0.605190720
0.578536370 0.295284190 0.855615930
0.638058900 0.198396470 0.756763440
0.498605060 0.066157970 0.971722440
0.432769700 0.268217170 0.086997740
0.422660240 0.418852920 0.069933110
0.588779960 0.495195110 0.290630180
0.687077240 0.561099890 0.186615390
0.628823510 0.641548330 0.295365840
0.401473860 0.366706950 0.510141580
0.269304670 0.305266260 0.461147750
0.323231330 0.254567200 0.589434960
0.562891400 0.443639420 0.834905160
0.645261310 0.535028410 0.722597300
0.499316770 0.533776190 0.735063780
0.484569970 0.353835890 0.953733740
0.400420170 0.673804200 0.042685200
0.478282100 0.868619950 0.130756370
0.491051940 0.437537940 0.399781890
0.254971050 0.758871680 0.476048350
0.383665000 0.503286030 0.636055100
0.403000050 0.809940470 0.565303840
0.647808200 0.827031230 0.685257150
0.479435830 0.856248940 0.684664740
0.482123140 0.707440020 0.923833920
0.316043370 0.711313030 0.923441580
0.000632440 0.369013790 0.210340030
0.013589090 0.245860000 0.118363120
0.883052160 0.315993040 0.137366030
0.798474010 0.113368020 0.518714860
0.886711750 0.099556180 0.854488800
0.710611240 0.169140340 0.627578960
0.857149630 0.242161120 0.824956280
0.774644350 0.133393610 0.759644850
0.820067160 0.991739720 0.932974260
0.660093750 0.027819930 0.964890780
0.765305770 0.327207340 0.048402910
0.937692120 0.501655220 0.252578590
0.979311100 0.639354290 0.223534820
0.833685060 0.593369260 0.187622370
0.922226390 0.383458540 0.338815410
0.885956090 0.471864650 0.769084240
0.778707630 0.496905700 0.665441240
0.737373350 0.289173860 0.904737730
0.739953540 0.646319750 0.067749540
0.877518030 0.784834520 0.302678810
0.730792800 0.794472510 0.060820010
0.801592490 0.850831130 0.188033940
0.810050190 0.723434150 0.450716260
0.903257190 0.786138510 0.824161880
0.759991050 0.770959240 0.592718470
0.966713490 0.836456990 0.700723930
0.808247470 0.838691120 0.717704520
0.645439450 0.714119200 0.955880530
0.935287310 0.330055090 0.642298610
0.319235120 0.182909820 0.192176490
0.139141580 0.090664080 0.491448240
0.284441240 0.307869960 0.817723340
0.080043340 0.505664480 0.954659290
0.096836400 0.386714270 0.475540560
0.297284240 0.473222840 0.897728440
0.351146170 0.577406970 0.772090910
0.038958170 0.822095900 0.018159870
0.318919690 0.884157200 0.145174600
0.137856240 0.886632820 0.157611250
0.231569750 0.791522710 0.811512190
0.142973770 0.858065860 0.672634070
0.468507530 0.028742180 0.485273760
0.311294640 0.088330660 0.988739670
0.591050280 0.599137290 0.864273000
0.324216570 0.319531140 0.982410330
0.398386660 0.831905670 0.987963390
0.641785690 0.875438360 0.169257350
0.570176350 0.787578920 0.818153140
0.764851200 0.959946600 0.078889520
0.621961800 0.106081170 0.512000810
0.876089870 0.626607720 0.344522800
0.767521550 0.359468390 0.755988350
0.639013580 0.398395500 0.968898320
0.964865370 0.891052100 0.182491750
0.720271020 0.611389680 0.569303990
0.901842610 0.952109620 0.794357930
0.807150540 0.737294800 0.934237630
0.383176320 0.084044380 0.310393020
0.022746290 0.114194610 0.359782400
0.010975600 0.328375040 0.612039940
0.020369760 0.344237090 0.927666930
0.148639050 0.244798840 0.350869890
0.200744880 0.831089600 0.340406090
0.219338430 0.891820880 0.004885540
0.235214680 0.710067400 0.652002520
0.455180300 0.223678230 0.669544240
0.538569080 0.446253610 0.551880980
0.408599610 0.216148480 0.458805500
0.428946490 0.482030400 0.260046590
0.560893610 0.732941280 0.125224950
0.539358010 0.711581100 0.653879230
0.871552340 0.971336430 0.502684870
0.772376360 0.200942320 0.156986750
0.717664220 0.250854530 0.489794000
0.651397330 0.042619370 0.710842860
0.635966910 0.238034890 0.029196060
0.761899580 0.642057530 0.740838560
0.892492930 0.396642980 0.624971090
0.902082270 0.745988700 0.132456690
0.159111170 0.212230950 0.065097660
0.224219040 0.747937460 0.112366560
0.595439170 0.081221900 0.223546320
0.579696550 0.871368390 0.008637600
0.928164720 0.154826150 0.708589720
0.763290660 0.354449910 0.304529940
0.280818800 0.689187910 0.443445730
0.980329800 0.620720020 0.572240880
0.574161750 0.668943720 0.348017700
0.075394120 0.125653640 0.166466300
0.025600500 0.930677070 0.612875160
0.169662750 0.219210620 0.756921950
0.107224520 0.386116590 0.050676380
0.259733200 0.611659180 0.261279160
0.267216230 0.721903060 0.076140960
0.852827160 0.370803120 0.885746380
0.178660240 0.874402500 0.491145630
0.210702390 0.990209870 0.393983330
0.241172950 0.004544180 0.866126070
0.603342260 0.230844860 0.277359550
0.861898130 0.221309110 0.029922800
0.501134620 0.188065600 0.805836280
0.545915160 0.584532900 0.188511500
0.405244850 0.428026550 0.757895460
0.533085330 0.364294700 0.283992680
0.587680190 0.011313380 0.393679400
0.564855110 0.007141490 0.862318240
0.945794050 0.240188060 0.244026890
0.771864470 0.099418170 0.011989150
0.738456710 0.911029240 0.616836280
0.950705340 0.325971370 0.466757410
0.775687860 0.510471260 0.086740890
0.529488110 0.316502160 0.465892030
0.829747210 0.367156520 0.445929990
0.819900190 0.481515230 0.373566400
0.896445460 0.642251700 0.846012760
0.866111050 0.088531950 0.397224400
0.673995110 0.733628100 0.484097590
0.284045780 0.232423690 0.179058130
0.158984060 0.126833250 0.538346450
0.267776350 0.341228880 0.767462290
0.118892420 0.529796750 0.912349330
0.072651630 0.437493340 0.503247680
0.359590840 0.476328620 0.899021440
0.386084850 0.608170910 0.813518320
0.057961510 0.860004290 0.972210250
0.333028540 0.846969300 0.193062480
0.145401980 0.943741000 0.181536880
0.280332090 0.825589860 0.830397590
0.162481010 0.888033460 0.620997080
0.504466820 0.993363760 0.522497560
0.311083870 0.150624780 0.992370120
0.652629810 0.594688320 0.873840550
0.287962230 0.321748670 0.033238350
0.443471630 0.858049480 0.954018180
0.642790930 0.844604970 0.223337760
0.623180470 0.818924950 0.828067300
0.827326700 0.959573350 0.081552500
0.586126740 0.138405290 0.552004630
0.908735020 0.593845490 0.386463370
0.715506710 0.390884150 0.770171550
0.674384280 0.444125020 0.946080060
0.998324910 0.906015580 0.233039480
0.750628640 0.566165360 0.538719310
0.857083080 0.981154550 0.761567230
0.776299140 0.731665550 0.879906520
0.295084270 0.135364860 0.159930380
0.127357410 0.035295340 0.518330130
0.346678650 0.302879690 0.813795610
0.022878460 0.511563620 0.930433880
0.148365440 0.374510230 0.508837230
0.280191330 0.495329330 0.953812530
0.333973950 0.618648790 0.728879620
0.977276130 0.819707860 0.009305480
0.315121680 0.941915960 0.168402490
0.129734280 0.848323580 0.205875580
0.181640480 0.824764300 0.828456370
0.137620170 0.904710290 0.714230130
0.449662500 0.987231180 0.442311070
0.287875010 0.070121500 0.043969280
0.566494500 0.571921060 0.914982960
0.323402560 0.259495410 0.965602040
0.346085500 0.852413170 0.961395710
0.632790560 0.935476500 0.182554340
0.525844600 0.823101400 0.843970850
0.748508510 0.998507570 0.125529390
0.626519100 0.049928220 0.539527980
0.816924750 0.609135180 0.353265930
0.749678690 0.314935780 0.716275520
0.614334130 0.418504040 0.022331310
0.931661910 0.942710530 0.170640060
0.661665360 0.606960340 0.547816260
0.954813290 0.971980170 0.767741070
0.810652930 0.799414960 0.941015430
0.402410670 0.072735230 0.367798020
0.346122730 0.036438560 0.294062530
0.430667480 0.083492590 0.271240470
0.073273100 0.115925250 0.324115100
0.998980880 0.056823850 0.355868160
0.980648270 0.152916640 0.335619300
0.039462710 0.281846280 0.642159290
0.040753810 0.380887250 0.628848880
0.966974010 0.358423480 0.956084010
0.013602730 0.355639450 0.866918010
0.029523420 0.283253900 0.934703220
0.151399000 0.233663740 0.289621370
0.144254890 0.190629340 0.379004740
0.097326080 0.277701100 0.361090930
0.159041990 0.872308720 0.320220290
0.257144990 0.856014310 0.333052090
0.196502190 0.780375250 0.304764780
0.165414980 0.919772280 0.993831370
0.263762970 0.934121140 0.995590930
0.226167070 0.847720680 0.962072200
0.195253900 0.671165480 0.679548590
0.217452920 0.717603460 0.593143750
0.291391970 0.683794920 0.651164430
0.491427480 0.178861010 0.691776190
0.481106180 0.244261660 0.616912660
0.455266720 0.270880520 0.709813860
0.542229330 0.417052700 0.606563720
0.512107220 0.501577230 0.561292810
0.596663390 0.455907620 0.531851350
0.431281120 0.236023660 0.404847980
0.456932190 0.201788280 0.494918990
0.376580870 0.164175120 0.448987900
0.413989340 0.537314850 0.284241940
0.439863360 0.489749550 0.199477670
0.379854130 0.444582420 0.266834690
0.538468200 0.726048200 0.182831370
0.523136400 0.701886480 0.087233720
0.616860130 0.706462730 0.124009660
0.484302130 0.687112890 0.668707190
0.538149140 0.724702090 0.593192650
0.582750090 0.668603340 0.664487600
0.817162900 0.946502800 0.485858340
0.916800400 0.940598060 0.473212010
0.879003770 0.961813920 0.563622360
0.741120070 0.156194910 0.127692410
0.814610970 0.173567820 0.193586610
0.732723120 0.231924450 0.193309140
0.664812530 0.281324260 0.501572360
0.765039410 0.284665190 0.511228940
0.723464230 0.246194430 0.428152230
0.650399490 0.016814000 0.767250600
0.592952400 0.044440600 0.689879690
0.683697020 0.004877840 0.673637280
0.662676500 0.182144460 0.028282620
0.627164220 0.254636480 0.088494610
0.580373590 0.233000970 0.002718350
0.775896390 0.615705340 0.795245590
0.813546140 0.667348390 0.717599670
0.721162600 0.687882770 0.750881080
0.930738040 0.445275490 0.614766710
0.859607030 0.389080190 0.572339510
0.865920850 0.696341410 0.131287990
0.888305310 0.780578210 0.082533530
0.961096590 0.728566550 0.128110640
0.203177980 0.168742440 0.064428140
0.154652260 0.236289470 0.008058660
0.177082830 0.257463230 0.103625050
0.009470660 0.617585690 0.183038410
0.169369310 0.722415520 0.099148780
0.238025280 0.732973840 0.171194960
0.610125180 0.095558580 0.164940090
0.646706120 0.062493610 0.253242220
0.555577790 0.033560220 0.222073150
0.554162640 0.927739790 0.004388390
0.639057450 0.875893850 0.992270040
0.551990180 0.834984640 0.967191280
0.929802640 0.098935650 0.681625070
0.913707330 0.197030270 0.665490420
0.985229880 0.167768110 0.729541790
0.768252840 0.376742680 0.246779510
0.770302100 0.292836170 0.302417800
0.705925360 0.366959940 0.324952810
0.232942880 0.652808010 0.427473110
0.315778910 0.700170130 0.393128010
0.315376280 0.659844190 0.485870380
0.974888300 0.656456960 0.622942660
0.923423650 0.609637010 0.549383340
0.005677280 0.566533250 0.588898870
0.211491200 0.519369430 0.419889530
0.183988970 0.523246740 0.726460700
0.887104900 0.448423560 0.818831140
0.389555520 0.457014630 0.606826600
0.356171880 0.801269110 0.537208630
0.231472250 0.432947290 0.149391140
0.379871470 0.426636920 0.104096040
0.360577560 0.636269560 0.051649450
0.520989980 0.684875230 0.319529560
0.597692160 0.719318220 0.375459560
0.561516490 0.626436390 0.391780030
0.031492290 0.536582430 0.101453150
0.227740430 0.593882750 0.282981270
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.056465274 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.056465274 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.056749019 0.000000000 0.000000000 1.000000000
Length of vectors
0.056465274 0.056465274 0.056749019
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 = 1503 max aug-charges IRDMAX= 4609
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, 8.49 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.90, 16.90, 16.98 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 28.74*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. = 13.75 92.78
Fermi-wavevector in a.u.,A,eV,Ry = 0.991012 1.872740 13.362336 0.982104
Thomas-Fermi vector in A = 2.122723
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 : 5526.86
direct lattice vectors reciprocal lattice vectors
17.710000000 0.000000000 0.000000000 0.056465274 0.000000000 0.000000000
0.000000000 17.710000000 0.000000000 0.000000000 0.056465274 0.000000000
0.000000000 0.000000000 17.621450000 0.000000000 0.000000000 0.056749019
length of vectors
17.710000000 17.710000000 17.621450000 0.056465274 0.056465274 0.056749019
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
0.41664548 0.06168599 0.01997733
0.55330832 0.07809600 0.43250031
0.41876569 0.19482805 0.14584327
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position of ions in cartesian coordinates (Angst):
0.91478154 0.69940509 17.43001709
4.04039482 1.11499061 7.61584584
1.19474972 3.06472471 1.71071433
5.56131209 2.89979449 5.29450087
0.73528006 2.38503120 8.14428229
4.05161287 1.26351287 16.12604741
0.42866116 5.53501274 8.89375974
4.35784090 3.73873880 13.93790015
1.76447475 7.09548263 17.04924680
4.18206118 5.26349010 6.59210215
1.51559984 9.96874064 0.74826527
4.64372387 9.68304433 1.64749139
2.33164228 7.59228267 6.76443007
4.76709368 6.53898095 15.93621505
4.71281554 9.62249508 14.51134090
1.16888462 12.87615503 17.19606520
3.23004650 14.29849188 7.76470040
0.82806913 15.76721158 1.81621113
3.97971983 15.11997803 1.84128558
0.41945285 13.15483304 8.63252104
4.08004096 12.56803185 15.53166462
0.65116766 15.08050084 11.26997650
4.14963895 14.20381812 12.40132082
7.37879145 1.09245888 0.35202952
9.79909035 1.38308016 7.62128259
7.41634037 3.45040477 2.56996989
9.78462641 2.90934886 4.78725985
6.69559579 0.62437933 9.62919430
10.28262152 1.06461912 16.29705970
6.35165785 3.35369701 11.41218988
10.25506529 3.66903702 14.58551417
7.44577652 6.00216818 0.39441281
8.65937676 6.89008294 8.44972264
10.82139797 10.09403517 4.20628646
6.18399640 5.09294351 8.91353224
9.94678767 6.64106227 15.88071700
7.27992573 8.95389902 12.78004401
10.19324145 9.32583098 13.86123257
7.07481294 12.89459220 17.04972558
9.08220141 7.82928302 5.43745664
7.13238956 15.71130519 1.40936956
9.99765540 14.81691105 1.89845467
10.12855692 12.44734829 15.68632562
7.01944475 15.40038825 11.21799005
9.87049335 14.15012813 12.49318743
13.30467806 0.36066964 17.49173921
15.48931866 1.30696010 8.45453646
14.54761084 4.69769527 1.57184938
17.02115715 5.15579329 3.16050063
12.68351273 2.76742180 9.42151036
15.90760796 0.22445123 15.57433902
12.30638023 2.44184045 12.57004638
15.22951438 2.79042479 13.87677875
12.34388240 5.53127982 17.37691555
17.37459084 7.53612443 4.95906088
13.45463589 10.25411231 2.31406661
16.03072452 10.44209086 4.39342873
14.77400149 7.06072676 6.48926178
14.23880653 5.57615200 14.88980313
12.78937461 10.10242723 11.89856375
14.69872212 7.61602522 12.44395997
12.89395145 12.72201445 0.11579108
15.55361588 12.88558029 6.70291975
13.03507058 15.33292555 2.15442667
15.69446687 14.43732164 3.69627623
13.20666206 12.59491102 9.19506081
15.99573682 12.67648859 15.60414306
13.05636154 14.81743101 11.53628947
15.82401127 15.06275525 13.37340793
0.92357136 17.24970789 0.97634410
4.43912290 2.17365509 6.37956949
0.51671227 2.12489238 0.53162540
5.42387363 4.51575725 5.76447234
17.01662339 1.86523314 8.88761937
4.16950958 2.62206113 15.16271675
0.89536695 3.97148149 8.59014850
5.37056246 3.18637789 12.72675904
2.46129967 0.98036857 16.75458902
17.38754907 0.26147292 16.39176672
4.87974734 8.19537582 2.37239555
3.02873020 9.75970703 1.39519029
3.68867918 6.80195196 6.16829923
1.10324870 7.79244268 5.69096939
2.84732366 9.14387649 7.03545713
3.91879017 10.99199699 15.06007903
3.64369808 8.79338797 13.55260592
3.16529360 6.57992576 16.34644769
1.21486456 11.58380993 0.59757333
1.81148896 13.46814826 7.84032179
16.88287588 13.36115666 7.58144067
0.49712661 11.58875686 9.10878284
0.35835016 14.10746439 9.96584523
5.61403724 15.04352272 12.05913499
2.66356133 12.85968756 16.42400904
17.53115964 12.61512415 16.24845886
7.23579825 17.27548072 0.86861995
9.48352347 2.48129090 6.38294189
7.61881065 2.10692257 1.62975875
8.52555716 3.44631358 3.80958216
5.34878855 0.75265587 8.62579916
6.80271508 16.94901210 10.58693121
10.65067871 2.56819156 15.74089643
6.52535434 1.89317013 10.66433801
10.24587911 5.22948300 15.07719333
11.30002312 3.51360148 13.33526912
8.83029561 1.17165765 17.12315839
7.66435139 4.75012608 1.53302633
7.48531285 7.41788521 1.23232280
10.42729309 8.76990540 5.12132519
12.16813792 9.93707905 3.28843376
11.13646436 11.36182092 5.20477438
7.11010206 6.49438008 8.98943434
4.76938571 5.40626546 8.12609202
5.72442685 4.50838511 10.38669868
9.96880669 7.85685413 14.71223953
11.42757780 9.47535314 12.73321219
8.84290000 9.45317632 12.95288965
8.58173417 6.26643361 16.80617141
7.09144121 11.93307238 0.75217512
8.47037599 15.38325931 2.30411684
8.69652986 7.74879692 7.04473659
4.51553730 13.43961745 8.38866220
6.79470715 8.91319559 11.20821314
7.13713089 14.34404572 9.96147335
11.47268322 14.64672308 12.07522461
8.49080855 15.16416873 12.06478548
8.53840081 12.52876275 16.27929323
5.59712808 12.59735376 16.27237963
0.01120051 6.53523422 3.70649632
0.24066278 4.35418060 2.08572980
15.63885375 5.59623674 2.42058863
14.14097472 2.00774763 9.14050797
15.70366509 1.76313995 15.05733166
12.58492506 2.99547542 11.05885126
15.18011995 4.28867344 14.53692584
13.71895144 2.36240083 13.38604374
14.52338940 17.56371044 16.44035927
11.69026031 0.49269096 17.00277464
13.55356519 5.79484199 0.85292946
16.60652745 8.88431395 4.45080099
17.34359958 11.32296448 3.93900765
14.76456241 10.50856959 3.30617821
16.33262937 6.79105074 5.97041881
15.69028235 8.35672295 13.55237948
13.79091213 8.80019995 11.72603954
13.05888203 5.12126906 15.94279067
13.10457719 11.44632277 1.19384513
15.54084431 13.89941935 5.33363952
12.94234049 14.07010815 1.07173677
14.19620300 15.06821931 3.31343067
14.34598886 12.81201880 7.94227404
15.99668483 13.92251301 14.52292736
13.45944150 13.65368814 10.44455888
17.12049591 14.81365329 12.34777170
14.31406269 14.85321974 12.64699431
11.43073266 12.64705103 16.84400097
16.56393826 5.84527564 11.31823284
5.65365398 3.23933291 3.38642841
2.46419738 1.60566086 8.66003059
5.03745436 5.45237699 14.40947095
1.41756755 8.95531794 16.82248095
1.71497264 6.84870972 8.37971420
5.26490389 8.38077650 15.81927682
6.21879867 10.22587744 13.60536137
0.68994919 14.55931839 0.32000324
5.64806771 15.65842401 2.55818696
2.44143401 15.70226724 2.77733876
4.10110027 14.01786719 14.30002148
2.53206547 15.19634638 11.85278763
8.29726836 0.50902401 8.55122730
5.51302807 1.56433599 17.42302666
10.46750046 10.61072141 15.22974346
5.74187545 5.65889649 17.31149451
7.05542775 14.73304942 17.40934748
11.36602457 15.50401336 2.98255993
10.09782316 13.94802267 14.41704465
13.54551475 17.00065429 1.39014773
11.01494348 1.87869752 9.02219667
15.51555160 11.09722272 6.07099129
13.59280665 6.36618519 13.32161091
11.31693050 7.05558430 17.07339330
17.08776570 15.78053269 3.21576925
12.75599976 10.82771123 10.03196179
15.97163262 16.86186137 13.99773855
14.29463606 13.05749091 16.46262169
6.78605263 1.48842597 5.46957508
0.40283680 2.02238654 6.33988757
0.19437788 5.81552196 10.78503120
0.36074845 6.09643886 16.34683642
2.63239758 4.33538746 6.18283622
3.55519182 14.71859682 5.99844889
3.88448360 15.79414778 0.08609030
4.16565198 12.57529365 11.48922981
8.06124311 3.96134145 11.79834035
9.53805841 7.90315143 9.72494310
7.23629909 3.82798958 8.08481818
7.59664234 8.53675838 4.58239798
9.93342583 12.98039007 2.20664520
9.55203036 12.60210128 11.52230016
15.43519194 17.20236818 8.85803630
13.67878534 3.55868849 2.76633417
12.70983334 4.44263373 8.63088048
11.53624671 0.75478904 12.52608192
11.26297398 4.21559790 0.51447691
13.49324156 11.37083886 13.05464964
15.80604979 7.02454718 11.01289681
15.97587700 13.21145988 2.33407894
2.81785882 3.75861012 1.14711516
3.97091920 13.24597242 1.98006172
10.54522770 1.43843985 3.93921030
10.26642590 15.43193419 0.15220704
16.43779719 2.74197112 12.48637832
13.51787759 6.27730791 5.36625911
4.97330095 12.20551789 7.81415676
17.36164076 10.99295155 10.08371405
10.16840459 11.84699328 6.13257650
1.33522987 2.22532596 2.93337758
0.45338486 16.48229091 10.79974899
3.00472730 3.88222008 13.33806230
1.89894625 6.83812481 0.89299130
4.59987497 10.83248408 4.60411765
4.73239943 12.78490319 1.34171412
15.10356900 6.56692326 15.60813555
3.16407285 15.48566828 8.65469816
3.73153933 17.53661680 6.94255755
4.27117294 0.08047743 15.26239724
10.68519142 4.08826247 4.88747744
15.26421588 3.91938434 0.52728312
8.87509412 3.33064178 14.20000372
9.66815748 10.35207766 3.32184597
7.17688629 7.58035020 13.35521695
9.44094119 6.45165914 5.00436281
10.40781616 0.20035996 6.93720186
10.00358400 0.12647579 15.19529775
16.75001263 4.25373054 4.30010764
13.66971976 1.76069579 0.21126621
13.07806833 16.13432784 10.86954967
16.83699157 5.77295296 8.22494236
13.73743200 9.04044601 1.52850026
9.37723443 5.60525325 8.20969311
14.69482309 6.50234197 7.85793302
14.52043236 8.52763472 6.58278164
15.87604910 11.37427761 14.90797155
15.33882670 1.56790083 6.99966990
11.93645340 12.99255365 8.53050148
5.03045076 4.11622355 3.15526388
2.81560770 2.24621686 9.48644505
4.74231916 6.04316346 13.52379837
2.10558476 9.38270044 16.07691810
1.28666037 7.74800705 8.86795383
6.36835378 8.43577986 15.84206135
6.83756269 10.77070682 14.33537240
1.02649834 15.23067598 17.13175431
5.89793544 14.99982630 3.40204084
2.57506907 16.71365311 3.19894305
4.96468131 14.62119642 14.63280961
2.87753869 15.72707258 10.94286900
8.93410738 17.59247219 9.20716463
5.50929534 2.66756485 17.48700045
11.55807394 10.53193015 15.39833756
5.09981109 5.69816895 0.58570792
7.85388257 15.19605629 16.81118366
11.38382737 14.95795402 3.93553517
11.03652612 14.50316086 14.59174652
14.65195586 16.99404403 1.43707330
10.38030457 2.45115769 9.72712199
16.09369720 10.51700363 6.81004495
12.67162383 6.92255830 13.57153946
11.94334560 7.86545410 16.67130247
17.68033416 16.04553592 4.10649354
13.29363321 10.02678853 9.49301539
15.17894135 17.37624708 13.41991887
13.74825777 12.95779689 15.50522875
5.22594242 2.39731167 2.81820519
2.25549973 0.62508047 9.13372847
6.13967889 5.36399931 14.34025865
0.40517753 9.05979171 16.39559409
2.62755194 6.63257617 8.96644981
4.96218845 8.77228243 16.80755981
5.91467865 10.95627007 12.84391578
17.30756026 14.51702620 0.16397605
5.58080495 16.68133165 2.96749606
2.29759410 15.02381060 3.62782624
3.21685290 14.60657575 14.59860250
2.43725321 16.02241924 12.58577052
7.96352288 17.48386420 7.79416240
5.09826643 1.24185176 0.77480247
10.03261759 10.12872197 16.12332648
5.72745934 4.59566371 17.01530807
6.12917421 15.09623724 16.94118643
11.20672082 16.56728882 3.21687217
9.31270787 14.57712579 14.87199013
13.25608571 17.68356906 2.21200987
11.09565326 0.88422878 9.50726532
14.46773732 10.78778404 6.22505792
13.27680960 5.57751266 12.62181326
10.87985744 7.41170655 0.39351006
16.49973243 16.69540349 3.00692529
11.71809353 10.74926762 9.65331683
16.90974337 17.21376881 13.52871088
14.35666339 14.15763894 16.58205635
7.12669297 1.28814092 6.48113442
6.12983355 0.64532690 5.18180817
7.62712107 1.47865377 4.77965038
1.29766660 2.05303618 5.71137803
17.69195138 1.00635038 6.27091299
17.36728086 2.70815369 5.91409871
0.69888459 4.99149762 11.31577782
0.72174998 6.74551320 11.08122910
17.12510972 6.34767983 16.84758658
0.24090435 6.29837466 15.27635237
0.52285977 5.01642657 16.47082606
2.68127629 4.13818484 5.10354849
2.55475410 3.37604561 6.67861308
1.72364488 4.91808648 6.36294577
2.81663364 15.44858743 5.64274583
4.55403777 15.16001343 5.86886075
3.48005378 13.82044568 5.37039733
2.92949930 16.28916708 17.51274979
4.67124220 16.54328539 17.54375579
4.00541881 15.01313324 16.95310717
3.45794657 11.88634065 11.97463150
3.85109121 12.70875728 10.45205293
5.16055179 12.11000803 11.47446145
8.70318067 3.16762849 12.19009954
8.52039045 4.32587400 10.87089559
8.06277361 4.79729401 12.50794944
9.60288143 7.38600332 10.68853226
9.06941887 8.88293274 9.89079319
10.56690864 8.07412395 9.37199197
7.63798864 4.17997902 7.13400844
8.09226908 3.57367044 8.72119024
6.66924721 2.90754138 7.91181783
7.33175121 9.51584599 5.00875513
7.78998011 8.67346453 3.51508579
6.72721664 7.87355466 4.70201415
9.53627182 12.85831362 3.22175384
9.26474564 12.43040956 1.53718464
10.92459290 12.51145495 2.18523002
8.57699072 12.16876928 11.78359031
9.53062127 12.83447401 10.45291462
10.32050409 11.84096515 11.70923502
14.47195496 16.76256459 8.56152845
16.23653508 16.65799164 8.33868177
15.56715677 17.03372452 9.93184324
13.12523644 2.76621186 2.25012542
14.42676028 3.07388609 3.41127677
12.97652646 4.10738201 3.40638735
11.77382991 4.98225264 8.83843226
13.54884795 5.04142051 9.00859520
12.81255151 4.36010336 7.54466311
11.51857497 0.29777594 13.52006809
10.50118700 0.78704303 12.15668046
12.10827422 0.08638655 11.87046565
11.73600082 3.22577839 0.49838077
11.10707834 4.50961206 1.55940335
10.27841628 4.12644718 0.04790127
13.74112507 10.90414157 14.01338040
14.40790214 11.81873999 12.64514670
12.77178965 12.18240386 13.23161341
16.48337069 7.88582893 10.83308084
15.22364050 6.89061016 10.08545206
15.33545825 12.33220637 2.31348475
15.73188704 13.82404010 1.45436047
17.02102061 12.90291360 2.25749524
3.59828203 2.98842861 1.13531725
2.73889152 4.18468651 0.14200527
3.13613692 4.55967380 1.82602364
0.16772539 10.93744257 3.22540219
2.99953048 12.79397886 1.74714527
4.21542771 12.98096671 3.01670343
10.80531694 1.69234245 2.90648355
11.45316539 1.10676183 4.46249512
9.83928266 0.59435150 3.91325091
9.81422035 16.43027168 0.07732979
11.31770744 15.51208008 17.48523690
9.77574609 14.78757797 17.04331278
16.46680475 1.75215036 12.01122209
16.18175681 3.48940608 11.72690616
17.44842117 2.97117323 12.85558418
13.60575780 6.67211286 4.34861280
13.64205019 5.18612857 5.32904014
12.50193813 6.49886054 5.72613969
4.12541840 11.56122986 7.53269603
5.59244450 12.40001300 6.92748557
5.58531392 11.68584060 8.56174061
17.26527179 11.62585276 10.97715294
16.35383284 10.79667145 9.68093106
0.10054463 10.03330386 10.37725199
3.74550915 9.19803261 7.39906236
3.25844466 9.26669977 12.80129090
15.71062778 7.94158125 14.42899199
6.89902826 8.09372910 10.69316459
6.30780399 14.19047594 9.46639501
4.09937355 7.66749651 2.63248850
6.72752373 7.55573985 1.83432316
6.38582859 11.26833391 0.91013820
9.22673255 12.12914032 5.63057417
10.58512815 12.73912568 6.61614186
9.94445704 11.09418847 6.90373221
0.55772846 9.50287484 1.78775161
4.03328302 10.51766350 4.98654030
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 100369
maximum and minimum number of plane-waves per node : 100369 100369
maximum number of plane-waves: 100369
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 2065526. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37382. kBytes
fftplans : 200616. kBytes
grid : 452822. kBytes
one-center: 1234. kBytes
wavefun : 1343472. 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 1428
Maximum index for augmentation-charges 4296 (set IRDMAX)