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 2024.12.01 20:43:15
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT from job 806 (LKU-21) 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
NPAR = 3
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 806 (LKU-21) 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 0.047 0.042 0.996- 70 1.64 72 1.65 79 1.66 78 1.68
2 0.256 0.088 0.424- 225 1.49 100 1.67 71 1.70 158 1.96
3 0.027 0.141 0.134- 217 1.49 129 1.65 72 1.67 207 1.86
4 0.334 0.222 0.305- 73 1.67 71 1.72 185 1.85 157 1.92
5 0.056 0.131 0.457- 76 1.66 74 1.70 186 1.89 158 1.94
6 0.222 0.078 0.920- 226 1.48 75 1.66 78 1.72 170 1.96
7 0.006 0.299 0.499- 239 1.48 76 1.66 161 1.88 187 1.90
8 0.237 0.224 0.805- 219 1.48 75 1.66 77 1.67 159 1.91
9 0.159 0.425 0.027- 220 1.51 87 1.66 188 1.85 160 1.88
10 0.216 0.319 0.376- 82 1.65 73 1.65 113 1.67 189 1.84
11 0.094 0.584 0.068- 88 1.64 81 1.72 160 1.86 12 2.21
12 0.146 0.579 0.183- 221 1.48 80 1.64 81 1.72 11 2.21
13 0.096 0.442 0.401- 84 1.64 82 1.66 83 1.66 161 1.87
14 0.284 0.376 0.923- 87 1.67 159 1.90 172 1.90 162 1.92
15 0.263 0.549 0.840- 86 1.66 85 1.68 163 1.86 162 1.91
16 0.046 0.732 0.982- 94 1.63 95 1.64 88 1.65 164 1.89
17 0.175 0.818 0.445- 224 1.49 89 1.64 122 1.66 190 1.85
18 0.039 0.893 0.110- 70 1.69 166 1.89 164 1.93 181 1.99
19 0.225 0.858 0.111- 191 1.87 208 1.88 166 1.90 165 1.91
20 0.018 0.739 0.493- 90 1.63 89 1.63 92 1.64 91 1.66
21 0.205 0.719 0.885- 127 1.63 85 1.65 94 1.65 167 1.87
22 0.021 0.843 0.647- 218 1.49 92 1.66 153 1.68 168 1.95
23 0.220 0.803 0.700- 93 1.72 192 1.87 167 1.91 168 1.97
24 0.415 0.060 0.015- 96 1.62 98 1.64 106 1.68 170 1.99
25 0.559 0.062 0.440- 233 1.50 97 1.69 177 1.90 169 1.95
26 0.436 0.187 0.147- 98 1.64 99 1.67 107 1.69 157 1.92
27 0.529 0.096 0.271- 227 1.48 99 1.68 97 1.69 209 1.85
28 0.382 0.043 0.560- 103 1.67 100 1.67 101 1.69 169 1.91
29 0.586 0.058 0.929- 234 1.48 102 1.65 106 1.67 137 1.67
30 0.343 0.199 0.658- 77 1.65 103 1.67 114 1.67 193 1.85
31 0.597 0.195 0.821- 229 1.47 104 1.63 105 1.63 102 1.65
32 0.447 0.334 0.027- 108 1.65 118 1.68 107 1.71 172 1.87
33 0.456 0.420 0.481- 241 1.49 121 1.65 112 1.68 194 1.85
34 0.565 0.577 0.232- 230 1.48 110 1.63 111 1.65 109 1.66
35 0.338 0.295 0.514- 113 1.65 114 1.66 112 1.69 195 1.86
36 0.574 0.365 0.889- 104 1.64 118 1.69 115 1.69 180 1.85
37 0.406 0.506 0.738- 231 1.49 123 1.64 117 1.66 163 1.86
38 0.581 0.516 0.773- 117 1.64 116 1.69 115 1.70 171 1.87
39 0.350 0.810 0.921- 235 1.48 127 1.64 119 1.66 173 1.87
40 0.444 0.478 0.306- 232 1.50 121 1.64 109 1.66 196 1.86
41 0.404 0.891 0.087- 96 1.65 120 1.66 173 1.88 165 1.89
42 0.568 0.838 0.107- 120 1.69 197 1.86 210 1.88 174 1.90
43 0.598 0.682 0.877- 155 1.69 216 1.88 171 1.90 175 1.98
44 0.387 0.872 0.643- 124 1.65 93 1.69 101 1.69 126 1.71
45 0.551 0.795 0.706- 125 1.71 126 1.75 198 1.86 175 1.97
46 0.753 0.017 0.005- 237 1.48 136 1.67 137 1.68 176 1.89
47 0.891 0.067 0.467- 245 1.49 131 1.67 74 1.68 199 1.86
48 0.891 0.356 0.034- 228 1.49 138 1.63 130 1.66 200 1.86
49 0.924 0.280 0.189- 236 1.48 130 1.62 128 1.64 129 1.64
50 0.732 0.141 0.529- 133 1.67 131 1.67 201 1.85 177 1.91
51 0.897 0.012 0.887- 132 1.65 136 1.65 79 1.68 183 1.91
52 0.706 0.121 0.705- 135 1.63 133 1.64 105 1.65 202 1.85
53 0.867 0.137 0.770- 134 1.63 132 1.64 135 1.64 211 1.85
54 0.733 0.327 0.967- 138 1.65 145 1.66 203 1.86 180 1.86
55 0.944 0.421 0.299- 83 1.63 142 1.64 139 1.64 128 1.64
56 0.721 0.571 0.140- 240 1.48 110 1.64 141 1.65 146 1.66
57 0.868 0.581 0.242- 140 1.63 141 1.65 139 1.67 178 1.92
58 0.793 0.416 0.384- 242 1.49 243 1.50 142 1.66 212 1.86
59 0.817 0.307 0.813- 223 1.48 134 1.64 145 1.64 179 1.87
60 0.714 0.568 0.655- 144 1.66 116 1.71 204 1.87 182 1.95
61 0.825 0.446 0.708- 144 1.65 143 1.67 179 1.86 205 1.89
62 0.736 0.701 0.005- 148 1.64 155 1.65 146 1.68 184 1.87
63 0.870 0.729 0.382- 90 1.67 147 1.68 150 1.68 178 1.91
64 0.750 0.847 0.116- 148 1.66 149 1.68 174 1.89 176 1.90
65 0.900 0.816 0.225- 149 1.66 147 1.73 206 1.87 181 1.96
66 0.733 0.712 0.514- 246 1.48 152 1.66 150 1.68 182 1.96
67 0.894 0.707 0.883- 244 1.50 95 1.64 151 1.65 184 1.89
68 0.729 0.836 0.649- 238 1.48 152 1.65 125 1.66 154 1.67
69 0.879 0.845 0.766- 151 1.65 154 1.68 153 1.68 183 1.90
70 0.052 0.974 0.061- 1 1.64 18 1.69
71 0.296 0.156 0.367- 2 1.70 4 1.72
72 0.017 0.118 0.042- 1 1.65 3 1.67
73 0.279 0.300 0.308- 10 1.65 4 1.67
74 0.978 0.093 0.498- 47 1.68 5 1.70
75 0.224 0.158 0.870- 8 1.66 6 1.66
76 0.057 0.220 0.489- 5 1.66 7 1.66
77 0.282 0.187 0.729- 30 1.65 8 1.67
78 0.133 0.063 0.959- 1 1.68 6 1.72
79 0.980 0.013 0.935- 1 1.66 51 1.68
80 0.202 0.513 0.219- 396 0.97 12 1.64
81 0.057 0.551 0.153- 12 1.72 11 1.72
82 0.179 0.405 0.373- 10 1.65 13 1.66
83 0.027 0.441 0.336- 55 1.63 13 1.66
84 0.119 0.531 0.419- 391 0.98 13 1.64
85 0.219 0.626 0.874- 21 1.65 15 1.68
86 0.201 0.503 0.786- 392 0.97 15 1.66
87 0.194 0.376 0.953- 9 1.66 14 1.67
88 0.046 0.659 0.041- 11 1.64 16 1.65
89 0.094 0.770 0.450- 20 1.63 17 1.64
90 0.945 0.750 0.437- 20 1.63 63 1.67
91 0.033 0.647 0.508- 214 1.43 20 1.66
92 0.008 0.781 0.576- 20 1.64 22 1.66
93 0.305 0.851 0.690- 44 1.69 23 1.72
94 0.129 0.733 0.940- 16 1.63 21 1.65
95 0.981 0.717 0.916- 67 1.64 16 1.64
96 0.405 0.971 0.038- 24 1.62 41 1.65
97 0.539 0.118 0.364- 25 1.69 27 1.69
98 0.430 0.113 0.090- 24 1.64 26 1.64
99 0.502 0.166 0.212- 26 1.67 27 1.68
100 0.316 0.057 0.492- 2 1.67 28 1.67
101 0.377 0.963 0.613- 44 1.69 28 1.69
102 0.611 0.142 0.898- 29 1.65 31 1.65
103 0.366 0.115 0.621- 30 1.67 28 1.67
104 0.588 0.285 0.844- 31 1.63 36 1.64
105 0.666 0.187 0.759- 31 1.63 52 1.65
106 0.498 0.065 0.967- 29 1.67 24 1.68
107 0.459 0.261 0.090- 26 1.69 32 1.71
108 0.469 0.412 0.075- 397 0.97 32 1.65
109 0.532 0.505 0.285- 34 1.66 40 1.66
110 0.636 0.556 0.177- 34 1.63 56 1.64
111 0.595 0.646 0.288- 215 1.42 34 1.65
112 0.380 0.380 0.523- 33 1.68 35 1.69
113 0.264 0.306 0.457- 35 1.65 10 1.67
114 0.304 0.258 0.594- 35 1.66 30 1.67
115 0.568 0.431 0.819- 36 1.69 38 1.70
116 0.639 0.523 0.696- 38 1.69 60 1.71
117 0.496 0.536 0.741- 38 1.64 37 1.66
118 0.500 0.344 0.947- 32 1.68 36 1.69
119 0.404 0.777 0.851- 398 0.97 39 1.66
120 0.486 0.883 0.134- 41 1.66 42 1.69
121 0.439 0.438 0.390- 40 1.64 33 1.65
122 0.250 0.768 0.473- 213 1.44 17 1.66
123 0.373 0.493 0.651- 394 0.98 37 1.64
124 0.391 0.816 0.568- 395 0.98 44 1.65
125 0.638 0.829 0.678- 68 1.66 45 1.71
126 0.472 0.854 0.689- 44 1.71 45 1.75
127 0.278 0.751 0.934- 21 1.63 39 1.64
128 0.959 0.351 0.240- 49 1.64 55 1.64
129 0.993 0.226 0.155- 49 1.64 3 1.65
130 0.877 0.316 0.118- 49 1.62 48 1.66
131 0.814 0.093 0.517- 47 1.67 50 1.67
132 0.892 0.099 0.852- 53 1.64 51 1.65
133 0.726 0.158 0.622- 52 1.64 50 1.67
134 0.854 0.228 0.781- 53 1.63 59 1.64
135 0.787 0.096 0.745- 52 1.63 53 1.64
136 0.818 0.997 0.937- 51 1.65 46 1.67
137 0.661 0.026 0.978- 29 1.67 46 1.68
138 0.807 0.377 0.999- 48 1.63 54 1.65
139 0.902 0.494 0.257- 55 1.64 57 1.67
140 0.913 0.609 0.165- 370 0.99 57 1.63
141 0.778 0.584 0.214- 57 1.65 56 1.65
142 0.884 0.395 0.366- 55 1.64 58 1.66
143 0.839 0.493 0.789- 393 0.97 61 1.67
144 0.781 0.502 0.646- 61 1.65 60 1.66
145 0.760 0.289 0.885- 59 1.64 54 1.66
146 0.717 0.641 0.076- 56 1.66 62 1.68
147 0.867 0.799 0.316- 63 1.68 65 1.73
148 0.744 0.786 0.044- 62 1.64 64 1.66
149 0.822 0.816 0.171- 65 1.66 64 1.68
150 0.799 0.722 0.445- 66 1.68 63 1.68
151 0.870 0.784 0.837- 69 1.65 67 1.65
152 0.751 0.768 0.588- 68 1.65 66 1.66
153 0.957 0.822 0.714- 22 1.68 69 1.68
154 0.798 0.838 0.715- 68 1.67 69 1.68
155 0.667 0.703 0.940- 62 1.65 43 1.69
156 0.919 0.374 0.602- 205 1.44 187 1.44
157 0.340 0.192 0.200- 247 1.10 275 1.10 26 1.92 4 1.92
158 0.160 0.099 0.481- 248 1.11 276 1.11 5 1.94 2 1.96
159 0.292 0.313 0.835- 277 1.10 249 1.11 14 1.90 8 1.91
160 0.098 0.507 0.995- 278 1.10 250 1.10 11 1.86 9 1.88
161 0.063 0.390 0.488- 279 1.10 251 1.11 13 1.87 7 1.88
162 0.307 0.483 0.914- 252 1.10 280 1.11 15 1.91 14 1.92
163 0.342 0.582 0.777- 253 1.10 281 1.10 15 1.86 37 1.86
164 0.011 0.821 0.032- 282 1.10 254 1.11 16 1.89 18 1.93
165 0.319 0.895 0.154- 255 1.10 283 1.10 41 1.89 19 1.91
166 0.133 0.882 0.163- 284 1.10 256 1.11 18 1.89 19 1.90
167 0.188 0.783 0.802- 285 1.10 257 1.11 21 1.87 23 1.91
168 0.129 0.860 0.669- 258 1.11 286 1.11 22 1.95 23 1.97
169 0.476 0.028 0.506- 259 1.11 287 1.11 28 1.91 25 1.95
170 0.309 0.092 0.989- 260 1.11 288 1.11 6 1.96 24 1.99
171 0.625 0.583 0.844- 261 1.09 289 1.11 38 1.87 43 1.90
172 0.344 0.329 0.001- 290 1.11 262 1.11 32 1.87 14 1.90
173 0.401 0.813 0.014- 291 1.10 263 1.10 39 1.87 41 1.88
174 0.656 0.857 0.168- 264 1.10 292 1.10 64 1.89 42 1.90
175 0.578 0.772 0.812- 265 1.10 293 1.10 45 1.97 43 1.98
176 0.776 0.947 0.083- 266 1.10 294 1.11 46 1.89 64 1.90
177 0.636 0.092 0.511- 267 1.11 295 1.11 25 1.90 50 1.91
178 0.882 0.631 0.337- 268 1.10 296 1.11 63 1.91 57 1.92
179 0.770 0.360 0.734- 269 1.10 297 1.10 61 1.86 59 1.87
180 0.655 0.397 0.950- 270 1.10 298 1.10 36 1.85 54 1.86
181 0.958 0.904 0.189- 299 1.10 271 1.11 65 1.96 18 1.99
182 0.706 0.610 0.552- 300 1.10 272 1.10 60 1.95 66 1.96
183 0.896 0.947 0.800- 301 1.10 273 1.11 69 1.90 51 1.91
184 0.829 0.671 0.962- 274 1.11 302 1.11 62 1.87 67 1.89
185 0.429 0.263 0.328- 304 1.09 303 1.09 305 1.10 4 1.85
186 0.037 0.110 0.353- 307 1.09 306 1.10 308 1.10 5 1.89
187 0.967 0.307 0.600- 309 1.10 310 1.10 156 1.44 7 1.90
188 0.110 0.359 0.094- 313 1.09 311 1.10 312 1.10 9 1.85
189 0.137 0.257 0.346- 316 1.09 315 1.09 314 1.10 10 1.84
190 0.188 0.851 0.346- 317 1.10 318 1.10 319 1.10 17 1.85
191 0.215 0.904 0.016- 321 1.09 322 1.10 320 1.10 19 1.87
192 0.227 0.711 0.647- 323 1.09 325 1.10 324 1.10 23 1.87
193 0.429 0.247 0.696- 328 1.09 326 1.09 327 1.10 30 1.85
194 0.487 0.510 0.526- 330 1.10 329 1.10 331 1.10 33 1.85
195 0.418 0.228 0.491- 332 1.09 334 1.09 333 1.10 35 1.86
196 0.375 0.559 0.304- 337 1.10 336 1.10 335 1.10 40 1.86
197 0.548 0.735 0.123- 339 1.09 340 1.09 338 1.10 42 1.86
198 0.529 0.711 0.645- 341 1.10 343 1.10 342 1.10 45 1.86
199 0.889 0.961 0.463- 344 1.10 345 1.10 346 1.10 47 1.86
200 0.946 0.290 0.972- 348 1.09 347 1.10 349 1.10 48 1.86
201 0.740 0.232 0.477- 351 1.10 350 1.10 352 1.10 50 1.85
202 0.642 0.037 0.701- 354 1.10 355 1.10 353 1.10 52 1.85
203 0.705 0.252 0.036- 356 1.10 358 1.10 357 1.10 54 1.86
204 0.749 0.645 0.719- 359 1.09 360 1.10 361 1.10 60 1.87
205 0.923 0.417 0.671- 362 1.11 363 1.11 156 1.44 61 1.89
206 0.981 0.746 0.219- 366 1.09 364 1.10 365 1.10 65 1.87
207 0.131 0.140 0.156- 369 1.10 368 1.10 367 1.10 3 1.86
208 0.232 0.752 0.115- 372 1.09 371 1.09 222 1.10 19 1.88
209 0.458 0.018 0.267- 374 1.10 373 1.10 375 1.10 27 1.85
210 0.585 0.865 0.005- 377 1.09 376 1.10 378 1.10 42 1.88
211 0.942 0.121 0.697- 381 1.10 380 1.10 379 1.10 53 1.85
212 0.727 0.371 0.313- 384 1.10 383 1.10 382 1.10 58 1.86
213 0.273 0.698 0.437- 387 1.10 385 1.10 386 1.10 122 1.44
214 0.994 0.604 0.565- 388 1.10 390 1.10 389 1.10 91 1.43
215 0.550 0.681 0.347- 400 1.10 399 1.10 401 1.10 111 1.42
216 0.510 0.657 0.934- 402 1.09 404 1.10 403 1.10 43 1.88
217 0.983 0.084 0.180- 3 1.49
218 0.997 0.919 0.617- 22 1.49
219 0.160 0.247 0.779- 8 1.48
220 0.226 0.458 0.069- 9 1.51
221 0.142 0.638 0.243- 12 1.48
222 0.246 0.734 0.174- 208 1.10
223 0.883 0.353 0.842- 59 1.48
224 0.173 0.883 0.499- 17 1.49
225 0.245 0.023 0.371- 2 1.49
226 0.231 0.012 0.867- 6 1.48
227 0.607 0.074 0.244- 27 1.48
228 0.931 0.430 0.045- 48 1.49
229 0.526 0.167 0.787- 31 1.47
230 0.500 0.600 0.184- 34 1.48
231 0.404 0.433 0.781- 37 1.49
232 0.423 0.419 0.248- 40 1.50
233 0.585 0.988 0.406- 25 1.50
234 0.576 0.003 0.866- 29 1.48
235 0.325 0.884 0.889- 39 1.48
236 0.873 0.234 0.237- 49 1.48
237 0.774 0.094 0.035- 46 1.48
238 0.734 0.910 0.610- 68 1.48
239 0.942 0.295 0.444- 7 1.48
240 0.743 0.501 0.099- 56 1.48
241 0.519 0.363 0.483- 33 1.49
242 0.777 0.391 0.463- 58 1.49
243 0.781 0.500 0.382- 58 1.50
244 0.900 0.645 0.825- 67 1.50
245 0.880 0.103 0.391- 47 1.49
246 0.662 0.742 0.478- 66 1.48
247 0.301 0.230 0.170- 157 1.10
248 0.175 0.131 0.533- 158 1.11
249 0.282 0.350 0.785- 159 1.11
250 0.122 0.532 0.943- 160 1.10
251 0.023 0.430 0.517- 161 1.11
252 0.369 0.489 0.908- 162 1.10
253 0.375 0.624 0.809- 163 1.10
254 0.999 0.860 0.983- 164 1.11
255 0.333 0.862 0.205- 165 1.10
256 0.138 0.937 0.193- 166 1.11
257 0.186 0.839 0.831- 167 1.11
258 0.142 0.889 0.614- 168 1.11
259 0.511 0.999 0.549- 169 1.11
260 0.311 0.155 0.992- 170 1.11
261 0.686 0.581 0.832- 171 1.09
262 0.316 0.345 0.055- 172 1.11
263 0.389 0.759 0.043- 173 1.10
264 0.653 0.818 0.216- 174 1.10
265 0.631 0.805 0.818- 175 1.10
266 0.839 0.947 0.076- 176 1.10
267 0.603 0.127 0.552- 177 1.11
268 0.942 0.616 0.350- 178 1.10
269 0.711 0.377 0.751- 179 1.10
270 0.681 0.447 0.924- 180 1.10
271 0.990 0.928 0.237- 181 1.11
272 0.734 0.567 0.516- 182 1.10
273 0.853 0.978 0.766- 183 1.11
274 0.867 0.665 0.012- 184 1.11
275 0.317 0.134 0.192- 157 1.10
276 0.158 0.039 0.500- 158 1.11
277 0.353 0.299 0.832- 159 1.10
278 0.039 0.488 0.983- 160 1.10
279 0.112 0.386 0.527- 161 1.10
280 0.294 0.504 0.972- 162 1.11
281 0.318 0.612 0.727- 163 1.10
282 0.954 0.801 0.049- 164 1.10
283 0.314 0.955 0.172- 165 1.10
284 0.124 0.839 0.208- 166 1.10
285 0.127 0.772 0.789- 167 1.10
286 0.125 0.908 0.709- 168 1.11
287 0.454 0.979 0.471- 169 1.11
288 0.288 0.075 0.047- 170 1.11
289 0.619 0.554 0.899- 171 1.11
290 0.330 0.268 0.994- 172 1.11
291 0.462 0.809 0.997- 173 1.10
292 0.655 0.915 0.191- 174 1.10
293 0.536 0.803 0.848- 175 1.10
294 0.766 0.980 0.135- 176 1.11
295 0.641 0.037 0.541- 177 1.11
296 0.850 0.593 0.376- 178 1.11
297 0.764 0.323 0.684- 179 1.10
298 0.632 0.415 0.006- 180 1.10
299 0.920 0.950 0.170- 181 1.10
300 0.646 0.608 0.534- 182 1.10
301 0.951 0.961 0.772- 183 1.10
302 0.819 0.611 0.944- 184 1.11
303 0.422 0.310 0.368- 185 1.09
304 0.474 0.225 0.346- 185 1.09
305 0.446 0.289 0.274- 185 1.10
306 0.999 0.152 0.327- 186 1.10
307 0.089 0.107 0.319- 186 1.09
308 0.009 0.055 0.350- 186 1.10
309 0.934 0.256 0.617- 187 1.10
310 0.015 0.312 0.640- 187 1.10
311 0.152 0.320 0.120- 188 1.10
312 0.082 0.391 0.141- 188 1.10
313 0.067 0.324 0.065- 188 1.09
314 0.133 0.269 0.284- 189 1.10
315 0.151 0.197 0.352- 189 1.09
316 0.081 0.269 0.370- 189 1.09
317 0.140 0.886 0.328- 190 1.10
318 0.240 0.884 0.340- 190 1.10
319 0.191 0.802 0.306- 190 1.10
320 0.192 0.962 0.027- 191 1.10
321 0.268 0.911 0.984- 191 1.09
322 0.173 0.875 0.979- 191 1.10
323 0.285 0.689 0.648- 192 1.09
324 0.188 0.669 0.673- 192 1.10
325 0.211 0.718 0.587- 192 1.10
326 0.480 0.239 0.660- 193 1.09
327 0.418 0.309 0.699- 193 1.10
328 0.443 0.227 0.753- 193 1.09
329 0.511 0.502 0.583- 194 1.10
330 0.442 0.553 0.529- 194 1.10
331 0.534 0.533 0.489- 194 1.10
332 0.465 0.256 0.461- 195 1.09
333 0.441 0.209 0.545- 195 1.10
334 0.401 0.178 0.459- 195 1.09
335 0.390 0.602 0.347- 196 1.10
336 0.375 0.587 0.248- 196 1.10
337 0.317 0.538 0.315- 196 1.10
338 0.537 0.728 0.184- 197 1.10
339 0.498 0.714 0.092- 197 1.09
340 0.596 0.699 0.108- 197 1.09
341 0.475 0.685 0.663- 198 1.10
342 0.524 0.728 0.585- 198 1.10
343 0.573 0.667 0.650- 198 1.10
344 0.835 0.940 0.438- 199 1.10
345 0.936 0.939 0.427- 199 1.10
346 0.895 0.936 0.520- 199 1.10
347 0.972 0.319 0.923- 200 1.10
348 0.992 0.261 0.004- 200 1.09
349 0.910 0.244 0.950- 200 1.10
350 0.688 0.266 0.483- 201 1.10
351 0.788 0.266 0.499- 201 1.10
352 0.749 0.222 0.416- 201 1.10
353 0.637 0.011 0.758- 202 1.10
354 0.584 0.054 0.683- 202 1.10
355 0.663 0.993 0.662- 202 1.10
356 0.753 0.213 0.049- 203 1.10
357 0.688 0.279 0.090- 203 1.10
358 0.657 0.218 0.015- 203 1.10
359 0.769 0.623 0.774- 204 1.09
360 0.797 0.674 0.691- 204 1.10
361 0.706 0.689 0.730- 204 1.10
362 0.949 0.383 0.717- 205 1.11
363 0.961 0.467 0.663- 205 1.11
364 1.000 0.734 0.161- 206 1.10
365 0.027 0.778 0.248- 206 1.10
366 0.974 0.692 0.249- 206 1.09
367 0.154 0.082 0.151- 207 1.10
368 0.162 0.176 0.115- 207 1.10
369 0.144 0.161 0.213- 207 1.10
370 0.965 0.589 0.161- 140 0.99
371 0.275 0.728 0.076- 208 1.09
372 0.178 0.725 0.100- 208 1.09
373 0.402 0.037 0.289- 209 1.10
374 0.451 0.997 0.209- 209 1.10
375 0.477 0.970 0.302- 209 1.10
376 0.543 0.907 0.984- 210 1.10
377 0.642 0.891 0.996- 210 1.09
378 0.583 0.815 0.968- 210 1.10
379 0.957 0.060 0.692- 211 1.10
380 0.923 0.139 0.641- 211 1.10
381 0.994 0.152 0.712- 211 1.10
382 0.739 0.392 0.255- 212 1.10
383 0.733 0.308 0.312- 212 1.10
384 0.668 0.385 0.327- 212 1.10
385 0.228 0.655 0.440- 213 1.10
386 0.289 0.708 0.377- 213 1.10
387 0.324 0.677 0.468- 213 1.10
388 0.032 0.558 0.585- 214 1.10
389 0.979 0.640 0.614- 214 1.10
390 0.942 0.578 0.542- 214 1.10
391 0.084 0.566 0.443- 84 0.98
392 0.167 0.467 0.812- 86 0.97
393 0.870 0.539 0.789- 143 0.97
394 0.378 0.446 0.622- 123 0.98
395 0.344 0.808 0.539- 124 0.98
396 0.218 0.473 0.185- 80 0.97
397 0.462 0.409 0.130- 108 0.97
398 0.433 0.731 0.862- 119 0.97
399 0.498 0.707 0.323- 215 1.10
400 0.585 0.726 0.373- 215 1.10
401 0.534 0.639 0.391- 215 1.10
402 0.483 0.704 0.965- 216 1.09
403 0.468 0.629 0.897- 216 1.10
404 0.527 0.615 0.977- 216 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 17.5600000000
C/A-ratio = 0.9950000000
Lattice vectors:
A1 = ( 0.0000000000, 17.5600000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 17.5600000000)
A3 = ( 17.4722000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
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 : 5387.6158
direct lattice vectors reciprocal lattice vectors
17.472200000 0.000000000 0.000000000 0.057233777 0.000000000 0.000000000
0.000000000 17.560000000 0.000000000 0.000000000 0.056947608 0.000000000
0.000000000 0.000000000 17.560000000 0.000000000 0.000000000 0.056947608
length of vectors
17.472200000 17.560000000 17.560000000 0.057233777 0.056947608 0.056947608
position of ions in fractional coordinates (direct lattice)
0.046576800 0.041725380 0.996284180
0.256215590 0.088108450 0.424395960
0.027079650 0.140613060 0.134252130
0.333612270 0.221700560 0.305194640
0.056333320 0.131294840 0.456940110
0.221694400 0.077583110 0.920433910
0.006184860 0.299362730 0.498744340
0.237014960 0.224185620 0.804596900
0.158922140 0.424527190 0.027165710
0.216457180 0.319206910 0.375790290
0.093914700 0.583562820 0.068355870
0.146198490 0.578978340 0.182767780
0.095937330 0.441567170 0.401142250
0.284496370 0.375965780 0.922748800
0.263464370 0.549164900 0.839578980
0.046128800 0.732413500 0.981639320
0.174581030 0.818414220 0.444883090
0.039305170 0.892523420 0.109912750
0.225318130 0.858294200 0.111432840
0.018141930 0.738805460 0.493324910
0.205359050 0.718737270 0.885431390
0.021265160 0.842578640 0.646600640
0.220264070 0.803079800 0.700438990
0.415095010 0.060109940 0.014518000
0.558678750 0.062466330 0.440293990
0.435977250 0.187097670 0.146686170
0.529226200 0.096175380 0.270777680
0.381918810 0.043390780 0.559837420
0.585684320 0.057572910 0.929302570
0.342720550 0.198567150 0.658230010
0.596774180 0.195436370 0.821406540
0.447468100 0.334327620 0.026703230
0.456100250 0.420276600 0.480589960
0.564611920 0.576853830 0.232440350
0.337833030 0.294554570 0.514063300
0.574054560 0.365476030 0.889106950
0.405780200 0.506095130 0.737705360
0.581304530 0.515575120 0.772869810
0.349849020 0.809945820 0.920896750
0.443548540 0.478453360 0.305856720
0.403662470 0.891170870 0.086766380
0.567571030 0.838322900 0.107062500
0.597768220 0.681917410 0.876615030
0.386876510 0.871974410 0.643081090
0.550670700 0.795077260 0.705636090
0.753309120 0.017407750 0.004551510
0.890602820 0.066549790 0.466974690
0.891011070 0.356343430 0.033771730
0.924374430 0.280386130 0.188914940
0.732433980 0.140557490 0.528611690
0.896740900 0.011806880 0.886922800
0.705967010 0.121308280 0.705249510
0.867446520 0.136827580 0.770166080
0.733277390 0.327200830 0.966952050
0.943702940 0.421443970 0.299412290
0.721016030 0.571075350 0.140005270
0.867729660 0.580656230 0.241545700
0.792712710 0.415688480 0.383762410
0.817424630 0.307218120 0.813319740
0.714233360 0.568246160 0.654663260
0.825377140 0.446306720 0.707902680
0.736056890 0.701308680 0.004889510
0.870472780 0.729343300 0.381816360
0.750272090 0.847120530 0.115792200
0.900099490 0.815694910 0.224930440
0.732856430 0.712083650 0.514422610
0.893945720 0.706512560 0.883098850
0.729018670 0.836296060 0.649383360
0.879086300 0.845170070 0.765966740
0.052326410 0.974252170 0.060973660
0.295593180 0.156120510 0.367443400
0.017033710 0.118433250 0.042354730
0.278843960 0.299564990 0.307856650
0.977581750 0.092889980 0.498332510
0.224110120 0.157791040 0.870416350
0.056791490 0.219921580 0.489311330
0.281682610 0.187311280 0.729087150
0.132773170 0.063159380 0.959227250
0.979503860 0.012901020 0.935414580
0.201868140 0.512943000 0.219078330
0.056662010 0.550942610 0.153056000
0.178544260 0.405057650 0.372533270
0.027298010 0.440973610 0.335821360
0.118938400 0.530627160 0.418676800
0.218526800 0.626198320 0.874130680
0.200603290 0.502634850 0.786162160
0.193850040 0.376482350 0.953409920
0.046256010 0.659119900 0.040543900
0.094384970 0.770112780 0.450351990
0.945190760 0.749908990 0.436984510
0.033165170 0.646764340 0.507837230
0.008292420 0.780568310 0.576244050
0.305115820 0.851006820 0.689506340
0.129486790 0.732576550 0.939974870
0.981056470 0.716727580 0.916154910
0.405362710 0.971222480 0.037746910
0.539247830 0.117995350 0.364144140
0.429949060 0.112988700 0.089996130
0.502182660 0.166390310 0.211717650
0.316396160 0.056723370 0.491541950
0.377419100 0.962856650 0.612529850
0.610862580 0.142255500 0.897550620
0.366296900 0.114747550 0.620526880
0.587917870 0.284836600 0.843802600
0.665648240 0.187411820 0.758959030
0.498479420 0.065463320 0.967211950
0.459229800 0.261077180 0.089922920
0.469326450 0.411935910 0.075363080
0.532236700 0.505360790 0.284972050
0.636031170 0.555711520 0.176995490
0.594665430 0.645750170 0.288434540
0.380134880 0.380407870 0.523415540
0.263661440 0.306123070 0.457201940
0.303826520 0.257820640 0.594361750
0.568153330 0.431305100 0.818923100
0.638538190 0.522919690 0.695920950
0.495530070 0.536074210 0.740998380
0.499908520 0.344405170 0.947387030
0.404048820 0.777352260 0.850774960
0.486047840 0.882945060 0.133519480
0.439057740 0.438098220 0.390012720
0.249698410 0.768195380 0.473161470
0.372592750 0.492892840 0.651327530
0.391359400 0.816211820 0.567510610
0.638417620 0.828550960 0.677634480
0.471623570 0.854240450 0.688525690
0.278109280 0.750904150 0.934261570
0.958929890 0.350568850 0.240091660
0.992727580 0.225826360 0.154836370
0.876913170 0.316137480 0.117868030
0.814271300 0.093096860 0.517206600
0.892391090 0.098744600 0.851980600
0.725515250 0.158172390 0.621572740
0.854470170 0.227955250 0.780806420
0.786589960 0.096026830 0.745072900
0.818078150 0.997488560 0.937253950
0.661277910 0.026493400 0.978424740
0.806553340 0.376832090 0.999492580
0.902108310 0.493659990 0.257458870
0.912792140 0.609413860 0.165187940
0.777839890 0.584229640 0.213835640
0.883587920 0.395251640 0.365838470
0.838822580 0.493334120 0.789420520
0.781457600 0.502303000 0.645968970
0.759605910 0.289014810 0.884827210
0.717136740 0.640555280 0.076171090
0.867355330 0.798868230 0.316082170
0.743639700 0.785935270 0.044169510
0.821527320 0.815807400 0.171425980
0.798825140 0.721753400 0.445432090
0.869734970 0.784406060 0.836778490
0.751316180 0.768354980 0.588229570
0.956892920 0.821917730 0.714472050
0.798035260 0.838378480 0.715361370
0.667387580 0.703294580 0.940093270
0.919026730 0.373653710 0.601960000
0.340398000 0.191723840 0.200143980
0.159982680 0.099221380 0.480974340
0.291846980 0.313035250 0.834881690
0.098001870 0.506772600 0.995105440
0.062537350 0.390273380 0.488318980
0.306551710 0.482707340 0.913840740
0.342255750 0.581817880 0.776510620
0.011101220 0.821045400 0.031624210
0.319129830 0.894950660 0.153595560
0.132600230 0.881769530 0.163212970
0.187985230 0.783125060 0.802140600
0.128914840 0.860207740 0.668628790
0.475775070 0.027645910 0.505774340
0.308994860 0.091838630 0.989325950
0.624697920 0.582521720 0.843712470
0.343597810 0.328942710 0.000785880
0.401468770 0.812827010 0.013901450
0.655763500 0.857086440 0.167514210
0.577650880 0.772101160 0.812186730
0.775946190 0.946707970 0.082685320
0.635823730 0.092408620 0.510706370
0.882354640 0.630863410 0.337360300
0.769529940 0.360213960 0.734179920
0.654595700 0.396678110 0.950169520
0.958114030 0.903845140 0.188821470
0.706178430 0.610419810 0.552095590
0.896027590 0.946711890 0.799560900
0.829207020 0.670753770 0.961709620
0.428529490 0.262868700 0.327726310
0.037107120 0.110350200 0.353392950
0.966998200 0.306938060 0.599553690
0.110461500 0.359144620 0.094421840
0.137124040 0.257130070 0.345530990
0.187672370 0.850520220 0.345511520
0.214684420 0.904167710 0.015876280
0.226627400 0.711313570 0.646781260
0.428839270 0.247403940 0.695675400
0.487498020 0.510498350 0.525635700
0.418014990 0.228489080 0.490612580
0.375305290 0.559389650 0.303644580
0.547686350 0.735284790 0.122514060
0.529195580 0.710739520 0.645360550
0.888875920 0.960803600 0.462527420
0.946024610 0.289729490 0.972039660
0.740093720 0.232116170 0.477011410
0.641803400 0.037491860 0.700967910
0.705261220 0.252355590 0.036169190
0.749250710 0.645112690 0.719176880
0.922774740 0.417194840 0.671125870
0.980689150 0.746182250 0.218938760
0.131038860 0.139916190 0.155711460
0.232364310 0.751687920 0.114913090
0.457941000 0.018002850 0.266929690
0.585254640 0.865452140 0.004835500
0.942114430 0.120532700 0.697451440
0.727483660 0.370594140 0.312925920
0.273377140 0.698440200 0.437111750
0.993909640 0.603771980 0.565224880
0.550219840 0.680786580 0.346639390
0.510359820 0.657275330 0.933815650
0.982934410 0.084410400 0.179860430
0.997382060 0.918657490 0.617051270
0.159610350 0.246987010 0.778760360
0.225916360 0.458466110 0.069275210
0.142093830 0.638031720 0.243110440
0.246353640 0.734253440 0.173599470
0.882523160 0.352751510 0.842074060
0.172784030 0.883178370 0.499425020
0.245399650 0.023390060 0.370604970
0.230791000 0.012444650 0.867399840
0.606540960 0.073875300 0.243836890
0.930932360 0.430378170 0.045095990
0.525916640 0.166652090 0.786702610
0.499519260 0.599891790 0.184084490
0.403645560 0.433021800 0.780901890
0.422727040 0.419326240 0.248197520
0.584582550 0.988465010 0.406358520
0.575895500 0.002525020 0.866403510
0.325277920 0.884336340 0.889264230
0.872907980 0.233557900 0.236514180
0.773923890 0.093738910 0.034600820
0.733719210 0.910364750 0.609611540
0.941921690 0.295295880 0.443800780
0.743430000 0.501032740 0.099204860
0.519060110 0.363365330 0.483260840
0.777440320 0.390801340 0.463194860
0.781004350 0.500045590 0.381549500
0.899875830 0.644578860 0.824708470
0.879940750 0.103032620 0.390882590
0.662236800 0.741624320 0.477897270
0.300732730 0.229940990 0.169790410
0.174910450 0.131268130 0.533097130
0.282028260 0.350073070 0.784700840
0.121505280 0.532058040 0.942640390
0.022796920 0.430286100 0.516755290
0.368846730 0.489444400 0.908070370
0.375379870 0.624130550 0.808834760
0.999162690 0.859735640 0.983241610
0.332508100 0.861997020 0.205407740
0.138121920 0.936867260 0.193247850
0.186196730 0.839185800 0.831217930
0.142448490 0.888852960 0.613981020
0.511381810 0.998540950 0.549081350
0.311420790 0.154673670 0.992354410
0.686106670 0.580727420 0.831737990
0.315572980 0.344712020 0.055056760
0.388589620 0.758839910 0.043217100
0.653432340 0.817654830 0.216389950
0.631126920 0.804807690 0.818133240
0.838630040 0.946554100 0.076227590
0.603031390 0.127477720 0.551791620
0.942499550 0.616442720 0.350115030
0.711456750 0.376632500 0.751258850
0.681439680 0.446892020 0.923830430
0.990493550 0.927988630 0.237241310
0.734350100 0.567280530 0.515880390
0.853074200 0.978243320 0.765644550
0.867090550 0.665045680 0.011866460
0.316838840 0.134066990 0.191535810
0.157776060 0.038850200 0.499776840
0.353084990 0.298546580 0.831826220
0.039306390 0.487876070 0.982752980
0.112114600 0.386160030 0.526962330
0.294061280 0.504153790 0.971746500
0.317681800 0.611806200 0.727256400
0.953707510 0.800837400 0.048561410
0.313710790 0.954842860 0.171964220
0.124315620 0.838915260 0.208062260
0.127151880 0.772290010 0.789081070
0.125149610 0.908325730 0.709496910
0.454425740 0.978903400 0.471442600
0.288491360 0.075264350 0.046764590
0.618820760 0.553818940 0.899438140
0.330468230 0.267757400 0.993706200
0.461714730 0.809179310 0.997025840
0.655495150 0.915188110 0.191493140
0.536383780 0.803301910 0.847931280
0.766010000 0.980474330 0.135142390
0.640658300 0.036918240 0.540565500
0.849792710 0.593443850 0.376235170
0.763719600 0.322979100 0.683994090
0.632349080 0.414980540 0.005963360
0.919833310 0.950113600 0.170449010
0.645740970 0.608464990 0.534268710
0.950713110 0.961293300 0.771926080
0.819064880 0.610926890 0.944190850
0.422023310 0.309733180 0.367982250
0.474024880 0.224935300 0.346283900
0.446386430 0.289231550 0.273725170
0.998676620 0.151927920 0.326732770
0.089173270 0.106865810 0.319174080
0.008743350 0.054533300 0.349772500
0.933989170 0.256498250 0.617167420
0.015187980 0.312489790 0.639829480
0.151969630 0.319975230 0.120289220
0.082049760 0.390615870 0.140519370
0.067485880 0.324439850 0.065381500
0.133012420 0.269174490 0.284092620
0.150671870 0.196854970 0.352161830
0.081398460 0.268947180 0.370128110
0.139729670 0.886461280 0.327550860
0.240158520 0.884184040 0.339716610
0.190972240 0.801739110 0.306401020
0.192407300 0.961519510 0.026707790
0.267850600 0.910969580 0.984076050
0.173185400 0.874853740 0.979420390
0.284906360 0.688524560 0.647834940
0.188410130 0.668845580 0.672616640
0.210727100 0.718081010 0.586820890
0.479800100 0.239024410 0.660361390
0.417890450 0.308974160 0.699326540
0.442612040 0.227275510 0.753069650
0.511073330 0.502438490 0.582966470
0.442154930 0.553406060 0.529198960
0.533501390 0.532558280 0.489006340
0.464922760 0.256053250 0.460664630
0.441412790 0.209330380 0.545317890
0.401325670 0.177775360 0.458607660
0.390078370 0.602189080 0.346976360
0.374635750 0.587443190 0.247645150
0.317395220 0.538445350 0.315344130
0.536938750 0.728463890 0.183790570
0.497585070 0.713972520 0.092045810
0.596430270 0.698983280 0.107942930
0.474824220 0.684950820 0.662587400
0.523726110 0.727959720 0.585408200
0.573459830 0.666882660 0.650412570
0.835009400 0.940346200 0.437945520
0.935655070 0.938515480 0.427315470
0.894752470 0.936005660 0.519764440
0.971598710 0.319376550 0.923231160
0.991663840 0.261467570 0.004029050
0.909519020 0.244015580 0.949531830
0.687883140 0.266184520 0.483024110
0.788090320 0.265992740 0.498568230
0.749471230 0.221765550 0.415924370
0.637020450 0.011312760 0.757667550
0.584061380 0.053688910 0.682872820
0.662849850 0.993466410 0.661955070
0.752663550 0.213440510 0.048553630
0.687835920 0.279135520 0.090106810
0.657462910 0.218220700 0.014586890
0.769458520 0.623049530 0.773920030
0.797159670 0.673824160 0.690961100
0.705597680 0.688513000 0.730459840
0.948511890 0.382952150 0.717415270
0.960813100 0.467070920 0.663316560
0.999510040 0.734068170 0.160663410
0.026597290 0.777731340 0.248124330
0.973849730 0.692249890 0.248597630
0.153628030 0.081676880 0.150599160
0.161552150 0.175954970 0.114520470
0.143509620 0.161055770 0.213171200
0.965057700 0.588574160 0.161065460
0.275201990 0.727613700 0.076454280
0.177745650 0.725126160 0.100212580
0.402405910 0.037109270 0.288936770
0.450688250 0.997000330 0.208603370
0.476929590 0.969634810 0.302003410
0.542907200 0.906633580 0.984258940
0.641588490 0.890560640 0.996229960
0.583041520 0.815051810 0.968092810
0.956688580 0.059904530 0.692455010
0.923056480 0.139107880 0.640877140
0.994426000 0.151832200 0.711890620
0.739148220 0.392422960 0.255343560
0.733303810 0.308279700 0.311816480
0.667880100 0.384501570 0.326703400
0.228363270 0.654856530 0.439656110
0.289075570 0.708410430 0.377168830
0.323617990 0.677424930 0.467907300
0.032341380 0.558358820 0.584756040
0.978669720 0.639744220 0.614273950
0.941796260 0.577879460 0.541694790
0.083976960 0.566419820 0.443275660
0.167377730 0.466627350 0.811767320
0.869600190 0.539447510 0.789382710
0.377555450 0.446215850 0.621590790
0.343756660 0.808413220 0.539452100
0.218112540 0.472642210 0.184543190
0.462333420 0.409317700 0.130289620
0.432973030 0.731486430 0.861787670
0.498056120 0.707097030 0.323325290
0.584997800 0.725513710 0.373123510
0.533815820 0.639459720 0.391028980
0.483411400 0.704195310 0.964630960
0.467543440 0.629276050 0.897281220
0.526925210 0.614568020 0.976645020
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
403 403
404 404
----------------------------------------------------------------------------------------
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)
0.057233777 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.056947608 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.056947608 0.000000000 0.000000000 1.000000000
Length of vectors
0.057233777 0.056947608 0.056947608
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= 816
number of dos NEDOS = 301 number of ions NIONS = 404
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 729000
max r-space proj IRMAX = 1541 max aug-charges IRDMAX= 4723
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 87 60 188
NGX,Y,Z is equivalent to a cutoff of 8.56, 8.52, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.13, 17.04, 17.04 a.u.
SYSTEM = MT from job 806 (LKU-21) GPU test-2
POSCAR = MT from job 806 (LKU-21) 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. 28.49 28.64 28.64*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= -0.698E-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. = 13.34 89.99
Fermi-wavevector in a.u.,A,eV,Ry = 0.999477 1.888738 13.591597 0.998954
Thomas-Fermi vector in A = 2.131770
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 203
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 : 5387.62
direct lattice vectors reciprocal lattice vectors
17.472200000 0.000000000 0.000000000 0.057233777 0.000000000 0.000000000
0.000000000 17.560000000 0.000000000 0.000000000 0.056947608 0.000000000
0.000000000 0.000000000 17.560000000 0.000000000 0.000000000 0.056947608
length of vectors
17.472200000 17.560000000 17.560000000 0.057233777 0.056947608 0.056947608
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)
0.04657680 0.04172538 0.99628418
0.25621559 0.08810845 0.42439596
0.02707965 0.14061306 0.13425213
0.33361227 0.22170056 0.30519464
0.05633332 0.13129484 0.45694011
0.22169440 0.07758311 0.92043391
0.00618486 0.29936273 0.49874434
0.23701496 0.22418562 0.80459690
0.15892214 0.42452719 0.02716571
0.21645718 0.31920691 0.37579029
0.09391470 0.58356282 0.06835587
0.14619849 0.57897834 0.18276778
0.09593733 0.44156717 0.40114225
0.28449637 0.37596578 0.92274880
0.26346437 0.54916490 0.83957898
0.04612880 0.73241350 0.98163932
0.17458103 0.81841422 0.44488309
0.03930517 0.89252342 0.10991275
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position of ions in cartesian coordinates (Angst):
0.81379916 0.73269767 17.49475020
4.47665003 1.54718438 7.45239306
0.47314106 2.46916533 2.35746740
5.82894030 3.89306183 5.35921788
0.98426703 2.30553739 8.02386833
3.87348890 1.36235941 16.16281946
0.10806311 5.25680954 8.75795061
4.14117278 3.93669949 14.12872156
2.77671941 7.45469746 0.47702987
3.78198314 5.60527334 6.59887749
1.64089642 10.24736312 1.20032908
2.55440926 10.16685965 3.20940222
1.67623622 7.75391951 7.04405791
4.97077748 6.60195910 16.20346893
4.60330217 9.64333564 14.74300689
0.80597162 12.86118106 17.23758646
3.05031467 14.37135370 7.81214706
0.68674779 15.67271126 1.93006789
3.93680343 15.07164615 1.95676067
0.31697943 12.97342388 8.66278542
3.58807439 12.62102646 15.54817521
0.37154913 14.79568092 11.35430724
3.84849788 14.10208129 12.29970866
7.25262303 1.05553055 0.25493608
9.76134686 1.09690875 7.73156246
7.61748171 3.28543509 2.57580915
9.24674601 1.68883967 4.75485606
6.67296183 0.76194210 9.83074510
10.23319358 1.01098030 16.31855313
5.98808199 3.48683915 11.55851898
10.42695783 3.43186266 14.42389884
7.81825214 5.87079301 0.46890872
7.96907479 7.38005710 8.43915970
9.86501239 10.12955325 4.08165255
5.90268627 5.17237825 9.02695155
10.02999608 6.41775909 15.61271804
7.08987281 8.88703048 12.95410612
10.15666901 9.05349911 13.57159386
6.11263205 14.22264860 16.17094693
7.74976880 8.40164100 5.37084400
7.05287141 15.64896048 1.52361763
9.91671455 14.72095012 1.88001750
10.44432589 11.97446972 15.39335993
6.75958376 15.31187064 11.29250394
9.62142860 13.96155669 12.39096974
13.16196761 0.30568009 0.07992452
15.56079059 1.16861431 8.20007556
15.56792362 6.25739063 0.59303158
16.15085492 4.92358044 3.31734635
12.79723299 2.46818952 9.28242128
15.66803635 0.20732881 15.57436437
12.33479679 2.13017340 12.38418140
15.15619909 2.40269230 13.52411636
12.81196921 5.74564657 16.97967800
16.48856651 7.40055611 5.25767981
12.59773628 10.02808315 2.45849254
15.16114617 10.19632340 4.24154249
13.85043501 7.29948971 6.73886792
14.28220662 5.39475019 14.28189463
12.47922811 9.97840257 11.49588685
14.42115447 7.83714600 12.43077106
12.86053319 12.31498042 0.08585980
15.20907451 12.80726835 6.70469528
13.10890401 14.87543651 2.03331103
15.72671831 14.32360262 3.94977853
12.80461412 12.50418889 9.03326103
15.61919841 12.40636055 15.50721581
12.73756001 14.68535881 11.40317180
15.35957165 14.84118643 13.45037595
0.91425750 17.10786811 1.07069747
5.16466316 2.74147616 6.45230610
0.29761639 2.07968787 0.74374906
4.87201744 5.26036122 5.40596277
17.08050385 1.63114805 8.75071888
3.91569684 2.77081066 15.28451111
0.99227227 3.86182294 8.59230695
4.92161490 3.28918608 12.80277035
2.31983938 1.10907871 16.84403051
17.11408734 0.22654191 16.42588002
3.52708052 9.00727908 3.84701547
0.99000997 9.67455223 2.68766336
3.11956102 7.11281233 6.54168422
0.47695629 7.74349659 5.89702308
2.07811551 9.31781293 7.35196461
3.81814395 10.99604250 15.34973474
3.50498080 8.82626797 13.80500753
3.38698667 6.61103007 16.74187820
0.80819426 11.57414544 0.71195088
1.64911307 13.52318042 7.90818094
16.51456200 13.16840186 7.67344800
0.57946848 11.35718181 8.91762176
0.14488682 13.70677952 10.11884552
5.33104463 14.94367976 12.10773133
2.26241909 12.86404422 16.50595872
17.14121486 12.58573630 16.08768022
7.08257834 17.05466675 0.66283574
9.42184594 2.07199835 6.39437110
7.51215597 1.98408157 1.58033204
8.77423587 2.92181384 3.71776193
5.52813699 0.99606238 8.63147664
6.59434200 16.90776277 10.75602417
10.67311317 2.49800658 15.76098889
6.40001270 2.01496698 10.89645201
10.27221861 5.00173070 14.81717366
11.63033918 3.29095156 13.32732057
8.70953212 1.14953590 16.98424184
8.02375491 4.58451528 1.57904648
8.20016560 7.23359458 1.32337568
9.29934607 8.87413547 5.00410920
11.11286381 9.75829429 3.10804080
10.39011333 11.33937299 5.06491052
6.64179265 6.67996220 9.19117688
4.60674541 5.37552111 8.02846607
5.30851772 4.52733044 10.43699233
9.92688861 7.57371756 14.38028964
11.15666696 9.18246976 12.22037188
8.65800049 9.41346313 13.01193155
8.73450164 6.04775479 16.63611625
7.05962179 13.65030569 14.93960830
8.49232507 15.50451525 2.34460207
7.67130464 7.69300474 6.84862336
4.36278056 13.48951087 8.30871541
6.51001505 8.65519827 11.43731143
6.83790971 14.33267956 9.96548631
11.15456034 14.54935486 11.89926147
8.24030134 15.00046230 12.09051112
4.85918096 13.18587687 16.40563317
16.75461482 6.15598901 4.21600955
17.34513482 3.96551088 2.71892666
15.32160229 5.55137415 2.06976261
14.22711101 1.63478086 9.08214790
15.59203560 1.73395518 14.96077934
12.67634755 2.77750717 10.91481731
14.92947370 4.00289419 13.71096074
13.74345710 1.68623113 13.08348012
14.29362505 17.51589911 16.45817936
11.55397990 0.46522410 17.18113843
14.09226127 6.61717150 17.55108970
15.76181681 8.66866942 4.52097776
15.94848683 10.70130738 2.90070023
13.59057413 10.25907248 3.75495384
15.43822486 6.94061880 6.42412353
14.65607588 8.66294715 13.86222433
13.65378348 8.82044068 11.34321511
13.27198638 5.07510006 15.53756581
12.52995655 11.24815072 1.33756434
15.15460580 14.02812612 5.55040291
12.99302157 13.80102334 0.77561660
14.35388964 14.32557794 3.01024021
13.95723261 12.67398970 7.82178750
15.19618334 13.77417041 14.69383028
13.12714656 13.49231345 10.32931125
16.71902448 14.43287534 12.54612920
13.94343167 14.72192611 12.56174566
11.66072928 12.34985282 16.50803782
16.05741883 6.56135915 10.57041760
5.94750194 3.36667063 3.51452829
2.79524938 1.74232743 8.44590941
5.09920880 5.49689899 14.66052248
1.71230827 8.89892686 17.47405153
1.09266509 6.85320055 8.57488129
5.35613279 8.47634089 16.04704339
5.97996092 10.21672197 13.63552649
0.19396274 14.41755722 0.55532113
5.57590022 15.71533359 2.69713803
2.31681774 15.48387295 2.86601975
3.28451554 13.75167605 14.08558894
2.25242587 15.10524791 11.74112155
8.31283718 0.48546218 8.88139741
5.39881999 1.61268634 17.37256368
10.91484700 10.22908140 14.81559097
6.00340966 5.77623399 0.01380005
7.01454264 14.27324230 0.24410946
11.45763102 15.05043789 2.94154953
10.09283171 13.55809637 14.26199898
13.55748702 16.62419195 1.45195422
11.10923938 1.62269537 8.96800386
15.41667674 11.07796148 5.92404687
13.44538102 6.32535714 12.89219940
11.43722699 6.96566761 16.68497677
16.74035995 15.87152066 3.31570501
12.33849076 10.71897186 9.69479856
15.65557326 16.62426079 14.04028940
14.48807089 11.77843620 16.88762093
7.48735296 4.61597437 5.75487400
0.64834302 1.93774951 6.20558020
16.89558595 5.38983233 10.52816280
1.93000542 6.30657953 1.65804751
2.39585865 4.51520403 6.06752418
3.27904918 14.93513506 6.06718229
3.75100912 15.87718499 0.27878748
3.95967926 12.49066629 11.35747893
7.49276549 4.34441319 12.21606002
8.51766291 8.96435103 9.23016289
7.30364151 4.01226824 8.61515690
6.55740909 9.82288225 5.33199882
9.56928544 12.91160091 2.15134689
9.24621101 12.48058597 11.33253126
15.53061785 16.87171122 8.12198150
16.52913119 5.08764984 17.06901643
12.93106549 4.07595995 8.37632036
11.21371737 0.65835706 12.30899650
12.32246509 4.43136416 0.63513098
13.09105826 11.32817884 12.62874601
16.12290481 7.32594139 11.78497028
17.13479697 13.10296031 3.84456463
2.28953717 2.45692830 2.73429324
4.05991570 13.19963988 2.01787386
8.00123674 0.31613005 4.68728536
10.22568612 15.19733958 0.08491138
16.46081174 2.11655421 12.24724729
12.71074000 6.50763310 5.49497916
4.77650007 12.26460991 7.67568233
17.36578801 10.60223597 9.92534889
9.61355109 11.95461234 6.08698769
8.91710885 11.54175479 16.39780281
17.17402660 1.48224662 3.15834915
17.42645883 16.13162552 10.83542030
2.78874396 4.33709190 13.67503192
3.94725583 8.05066489 1.21647269
2.48269182 11.20383700 4.26901933
4.30434007 12.89349041 3.04840669
15.41962116 6.19431652 14.78682049
3.01891713 15.50861218 8.76990335
4.28767176 0.41072945 6.50782327
4.03242651 0.21852805 15.23154119
10.59760496 1.29725027 4.28177579
16.26543638 7.55744067 0.79188558
9.18892072 2.92641070 13.81449783
8.72770041 10.53409983 3.23252364
7.05257595 7.60386281 13.71263719
7.38597139 7.36336877 4.35834845
10.21394323 17.35744558 7.13565561
10.06216136 0.04433935 15.21404564
5.68332087 15.52894613 15.61547988
15.25162281 4.10127672 4.15318900
13.52215299 1.64605526 0.60759040
12.81968878 15.98600501 10.70477864
16.45744415 5.18539565 7.79314170
12.98935765 8.79813491 1.74203734
9.06912205 6.38069519 8.48606035
13.58359276 6.86247153 8.13370174
13.64586420 8.78080056 6.70000922
15.72281048 11.31880478 14.48188073
15.37450077 1.80925281 6.86389828
11.57073382 13.02292306 8.39187606
5.25446241 4.03776378 2.98151960
3.05607036 2.30506836 9.36118560
4.92765416 6.14728311 13.77934675
2.12296455 9.34293918 16.55276525
0.39831235 7.55582392 9.07422289
6.44456384 8.59464366 15.94571570
6.55871216 10.95973246 14.20313839
17.45757035 15.09695784 17.26572267
5.80964802 15.13666767 3.60695991
2.41329381 16.45138909 3.39343225
3.25326651 14.73610265 14.59618685
2.48888851 15.60825798 10.78150671
8.93496526 17.53437908 9.64186851
5.44120633 2.71606965 17.42574344
11.98779296 10.19757350 14.60531910
5.51375422 6.05314307 0.96679671
6.78951556 13.32522882 0.75889228
11.41690053 14.35801881 3.79980752
11.02717577 14.13242304 14.36641969
14.65271178 16.62149000 1.33855648
10.53628505 2.23850876 9.68946085
16.46754064 10.82473416 6.14801993
12.43071463 6.61366670 13.19210541
11.90625038 7.84742387 16.22246235
17.30610140 16.29548034 4.16595740
12.83071182 9.96144611 9.05885965
14.90508304 17.17795270 13.44471830
15.14997951 11.67820214 0.20837504
5.53587158 2.35421634 3.36336882
2.75669488 0.68220951 8.77608131
6.16917156 5.24247794 14.60686842
0.68676911 8.56710379 17.25714233
1.95888871 6.78097013 9.25345851
5.13789750 8.85294055 17.06386854
5.55059995 10.74331687 12.77062238
16.66336836 14.06270474 0.85273836
5.48121767 16.76704062 3.01969170
2.17206738 14.73135197 3.65357329
2.22162308 13.56141258 13.85626359
2.18663902 15.95019982 12.45876574
7.93981741 17.18954370 8.27853206
5.04057874 1.32164199 0.82118620
10.81216008 9.72506059 15.79413374
5.77400701 4.70181994 17.44948087
8.06717211 14.20918868 17.50777375
11.45294236 16.07070321 3.36261954
9.37180468 14.10598154 14.88967328
13.38387992 17.21712923 2.37310037
11.19370995 0.64828429 9.49233018
14.84774819 10.42087401 6.60668959
13.34386160 5.67151300 12.01093622
11.04852960 7.28705828 0.10471660
16.07151156 16.68399482 2.99308462
11.28251538 10.68464522 9.38175855
16.61104960 16.88031035 13.55502196
14.31086540 10.72787619 16.57999133
7.37367568 5.43891464 6.46176831
8.28225751 3.94986387 6.08074528
7.79935298 5.07890602 4.80661399
17.44907764 2.66785428 5.73742744
1.55805321 1.87656362 5.60469684
0.15276556 0.95760475 6.14200510
16.31884558 4.50410927 10.83745990
0.26536742 5.48732071 11.23540567
2.65524377 5.61876504 2.11227870
1.43358982 6.85921468 2.46752014
1.17912679 5.69716377 1.14809914
2.32401960 4.72670404 4.98866641
2.63256905 3.45677327 6.18396173
1.42221017 4.72271248 6.49944961
2.44138474 15.56626008 5.75179310
4.19609769 15.52627174 5.96542367
3.33670517 14.07853877 5.38040191
3.36177883 16.88428260 0.46898879
4.67993925 15.99662582 17.28037544
3.02592995 15.36243167 17.19862205
4.97794090 12.09049127 11.37598155
3.29193947 11.74492838 11.81114820
3.68186604 12.60950254 10.30457483
8.38316331 4.19726864 11.59594601
7.30146552 5.42558625 12.28017404
7.73340609 3.99095796 13.22390305
8.92957544 8.82281988 10.23689121
7.72541937 9.71781041 9.29273374
9.32144299 9.35172340 8.58695133
8.12322345 4.49629507 8.08927090
7.71245255 3.67584147 9.57578215
7.01204237 3.12173532 8.05315051
6.81552730 10.57444024 6.09290488
6.54571075 10.31550242 4.34864883
5.54559276 9.45510035 5.53744292
9.38150123 12.79182591 3.22736241
8.69390586 12.53735745 1.61632442
10.42094896 12.27414640 1.89547785
8.29622374 12.02773640 11.63503474
9.15064734 12.78297268 10.27976799
10.01960484 11.71045951 11.42124473
14.58945124 16.51247927 7.69032333
16.34795251 16.48033183 7.50365965
15.63329411 16.43625939 9.12706357
16.97596698 5.60825222 16.21193917
17.32654895 4.59137053 0.07075012
15.89129822 4.28491358 16.67377893
12.01883180 4.67420017 8.48190337
13.76967169 4.67083251 8.75485812
13.09491122 3.89420306 7.30363194
11.13014871 0.19865207 13.30464218
10.20483724 0.94277726 11.99124672
11.58144515 17.44527016 11.62393103
13.15068808 3.74801536 0.85260174
12.01800676 4.90161973 1.58227558
11.48732346 3.83195549 0.25614579
13.44413315 10.94074975 13.59003573
13.92813319 11.83235225 12.13327692
12.32834378 12.09028828 12.82687479
16.57258944 6.72463975 12.59781214
16.78751865 8.20176536 11.64783879
17.46363932 12.89023707 2.82124948
0.46471317 13.65696233 4.35706323
17.01529725 12.15590807 4.36537438
2.68421967 1.43424601 2.64452125
2.82267148 3.08976927 2.01097945
2.50742878 2.82813932 3.74328627
16.86168115 10.33536225 2.82830948
4.80838421 12.77689657 1.34253716
3.10560755 12.73321537 1.75973290
7.03091654 0.65163878 5.07372968
7.87451524 17.50732579 3.66307518
8.33300918 17.02678726 5.30317988
9.48578318 15.92048566 17.28358699
11.20996241 15.63824484 17.49379810
10.18701805 14.31230978 16.99970974
16.71545421 1.05192355 12.15950998
16.12782743 2.44273437 11.25380258
17.37480996 2.66617343 12.50079929
12.91454553 6.89094718 4.48383291
12.81243083 5.41339153 5.47549739
11.66933468 6.75184757 5.73691170
3.99000873 11.49928067 7.72036129
5.05078617 12.43968715 6.62308465
5.65431824 11.89558177 8.21645219
0.56507506 9.80478088 10.26831606
17.09951308 11.23390850 10.78665056
16.45525261 10.14756332 9.51216051
1.46726224 9.94633204 7.78392059
2.92445717 8.19397627 14.25463414
15.19382844 9.47269828 13.86156039
6.59672433 7.83555033 10.91513427
6.00618511 14.19573614 9.47277888
3.81090592 8.29959721 3.24057842
8.07798198 7.18761881 2.28788573
7.56499137 12.84490171 15.13299149
8.70213614 12.41662385 5.67759209
10.22119856 12.74002075 6.55204884
9.32693677 11.22891268 6.86646889
8.44626066 12.36566964 16.93891966
8.16901249 11.05008744 15.75625822
9.20654265 10.79181443 17.14988655
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 97817
maximum and minimum number of plane-waves per node : 97817 97817
maximum number of plane-waves: 97817
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 746360. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 38474. kBytes
fftplans : 68855. kBytes
grid : 170467. kBytes
one-center: 1241. kBytes
wavefun : 437323. 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 1462
Maximum index for augmentation-charges 1485 (set IRDMAX)