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 20:43:19
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 1.66 79 1.67 78 1.69
2 0.256 0.088 0.424- 225 1.49 100 1.67 71 1.71 158 1.97
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 1.86 157 1.92
5 0.056 0.131 0.457- 76 1.66 74 1.70 186 1.88 158 1.95
6 0.222 0.078 0.920- 226 1.48 75 1.66 78 1.73 170 1.96
7 0.006 0.299 0.499- 239 1.48 76 1.66 161 1.89 187 1.91
8 0.237 0.224 0.805- 219 1.49 75 1.66 77 1.67 159 1.91
9 0.159 0.425 0.027- 220 1.51 87 1.67 188 1.86 160 1.88
10 0.216 0.319 0.376- 82 1.65 73 1.66 113 1.66 189 1.84
11 0.094 0.584 0.068- 88 1.64 81 1.73 160 1.87 12 2.21
12 0.146 0.579 0.183- 221 1.48 80 1.64 81 1.73 11 2.21
13 0.096 0.442 0.401- 84 1.64 83 1.66 82 1.67 161 1.87
14 0.284 0.376 0.923- 87 1.68 159 1.90 172 1.90 162 1.92
15 0.263 0.549 0.840- 86 1.66 85 1.68 163 1.87 162 1.90
16 0.046 0.732 0.982- 94 1.64 95 1.64 88 1.65 164 1.89
17 0.175 0.818 0.445- 224 1.49 89 1.65 122 1.66 190 1.85
18 0.039 0.893 0.110- 70 1.69 166 1.89 164 1.92 181 2.00
19 0.225 0.858 0.111- 191 1.87 208 1.88 166 1.91 165 1.91
20 0.018 0.739 0.493- 90 1.63 89 1.64 92 1.64 91 1.66
21 0.205 0.719 0.885- 127 1.64 85 1.65 94 1.66 167 1.87
22 0.021 0.843 0.647- 218 1.49 92 1.66 153 1.69 168 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 1.69 170 1.99
25 0.559 0.062 0.440- 233 1.50 97 1.69 177 1.90 169 1.96
26 0.436 0.187 0.147- 98 1.64 99 1.67 107 1.69 157 1.93
27 0.529 0.096 0.271- 227 1.49 99 1.68 97 1.69 209 1.86
28 0.382 0.043 0.560- 103 1.67 100 1.67 101 1.69 169 1.93
29 0.586 0.058 0.929- 234 1.48 102 1.65 137 1.67 106 1.68
30 0.343 0.199 0.658- 77 1.66 103 1.67 114 1.67 193 1.86
31 0.597 0.195 0.821- 229 1.47 104 1.63 105 1.64 102 1.65
32 0.447 0.334 0.027- 108 1.65 118 1.68 107 1.71 172 1.88
33 0.456 0.420 0.481- 241 1.49 121 1.65 112 1.69 194 1.85
34 0.565 0.577 0.232- 230 1.48 110 1.63 111 1.64 109 1.66
35 0.338 0.295 0.514- 113 1.65 114 1.66 112 1.69 195 1.87
36 0.574 0.365 0.889- 104 1.64 115 1.69 118 1.70 180 1.85
37 0.406 0.506 0.738- 231 1.49 123 1.64 117 1.66 163 1.87
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 1.65 119 1.66 173 1.86
40 0.444 0.478 0.306- 232 1.49 121 1.64 109 1.67 196 1.86
41 0.404 0.891 0.087- 96 1.65 120 1.67 173 1.88 165 1.90
42 0.568 0.838 0.107- 120 1.70 197 1.86 210 1.88 174 1.90
43 0.598 0.682 0.877- 155 1.69 216 1.89 171 1.90 175 1.98
44 0.387 0.872 0.643- 124 1.65 101 1.69 93 1.70 126 1.71
45 0.551 0.795 0.706- 125 1.72 126 1.76 198 1.86 175 1.97
46 0.753 0.017 0.005- 237 1.48 136 1.68 137 1.69 176 1.89
47 0.891 0.067 0.467- 245 1.49 131 1.67 74 1.69 199 1.86
48 0.891 0.356 0.034- 228 1.49 138 1.64 130 1.66 200 1.87
49 0.924 0.280 0.189- 236 1.48 130 1.62 128 1.64 129 1.65
50 0.732 0.141 0.529- 133 1.67 131 1.67 201 1.85 177 1.92
51 0.897 0.012 0.887- 132 1.65 136 1.66 79 1.68 183 1.91
52 0.706 0.121 0.705- 135 1.64 133 1.64 105 1.66 202 1.85
53 0.867 0.137 0.770- 134 1.63 132 1.64 135 1.65 211 1.86
54 0.733 0.327 0.967- 138 1.65 145 1.66 203 1.86 180 1.87
55 0.944 0.421 0.299- 83 1.63 139 1.64 142 1.64 128 1.65
56 0.721 0.571 0.140- 240 1.48 141 1.65 110 1.65 146 1.66
57 0.868 0.581 0.242- 140 1.64 141 1.65 139 1.67 178 1.92
58 0.793 0.416 0.384- 242 1.49 243 1.50 142 1.67 212 1.86
59 0.817 0.307 0.813- 223 1.48 134 1.64 145 1.65 179 1.87
60 0.714 0.568 0.655- 144 1.66 116 1.71 204 1.86 182 1.95
61 0.825 0.446 0.708- 144 1.65 143 1.67 179 1.86 205 1.90
62 0.736 0.701 0.005- 148 1.64 155 1.65 146 1.68 184 1.88
63 0.870 0.729 0.382- 90 1.67 147 1.68 150 1.69 178 1.91
64 0.750 0.847 0.116- 148 1.66 149 1.68 176 1.90 174 1.90
65 0.900 0.816 0.225- 149 1.67 147 1.73 206 1.87 181 1.96
66 0.733 0.712 0.514- 246 1.49 152 1.66 150 1.69 182 1.96
67 0.894 0.707 0.883- 244 1.50 95 1.64 151 1.65 184 1.90
68 0.729 0.836 0.649- 238 1.48 152 1.65 154 1.67 125 1.67
69 0.879 0.845 0.766- 151 1.65 154 1.68 153 1.69 183 1.90
70 0.052 0.974 0.061- 1 1.64 18 1.69
71 0.296 0.156 0.367- 2 1.71 4 1.72
72 0.017 0.118 0.042- 1 1.66 3 1.67
73 0.279 0.300 0.308- 10 1.66 4 1.67
74 0.978 0.093 0.498- 47 1.69 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 1.66 8 1.67
78 0.133 0.063 0.959- 1 1.69 6 1.73
79 0.980 0.013 0.935- 1 1.67 51 1.68
80 0.202 0.513 0.219- 396 0.98 12 1.64
81 0.057 0.551 0.153- 11 1.73 12 1.73
82 0.179 0.405 0.373- 10 1.65 13 1.67
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 1.67 14 1.68
88 0.046 0.659 0.041- 11 1.64 16 1.65
89 0.094 0.770 0.450- 20 1.64 17 1.65
90 0.945 0.750 0.437- 20 1.63 63 1.67
91 0.033 0.647 0.508- 214 1.44 20 1.66
92 0.008 0.781 0.576- 20 1.64 22 1.66
93 0.305 0.851 0.690- 44 1.70 23 1.72
94 0.129 0.733 0.940- 16 1.64 21 1.66
95 0.981 0.717 0.916- 16 1.64 67 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- 31 1.65 29 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 1.64 52 1.66
106 0.498 0.065 0.967- 29 1.68 24 1.69
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 1.67
110 0.636 0.556 0.177- 34 1.63 56 1.65
111 0.595 0.646 0.288- 215 1.43 34 1.64
112 0.380 0.380 0.523- 33 1.69 35 1.69
113 0.264 0.306 0.457- 35 1.65 10 1.66
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 1.70
119 0.404 0.777 0.851- 398 0.97 39 1.66
120 0.486 0.883 0.134- 41 1.67 42 1.70
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 1.67 45 1.72
126 0.472 0.854 0.689- 44 1.71 45 1.76
127 0.278 0.751 0.934- 21 1.64 39 1.65
128 0.959 0.351 0.240- 49 1.64 55 1.65
129 0.993 0.226 0.155- 49 1.65 3 1.65
130 0.877 0.316 0.118- 49 1.62 48 1.66
131 0.814 0.093 0.517- 50 1.67 47 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 1.64 53 1.65
136 0.818 0.997 0.937- 51 1.66 46 1.68
137 0.661 0.026 0.978- 29 1.67 46 1.69
138 0.807 0.377 0.999- 48 1.64 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 1.64
141 0.778 0.584 0.214- 56 1.65 57 1.65
142 0.884 0.395 0.366- 55 1.64 58 1.67
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 1.65 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 1.67 64 1.68
150 0.799 0.722 0.445- 66 1.69 63 1.69
151 0.870 0.784 0.837- 67 1.65 69 1.65
152 0.751 0.768 0.588- 68 1.65 66 1.66
153 0.957 0.822 0.714- 22 1.69 69 1.69
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 4 1.92 26 1.93
158 0.160 0.099 0.481- 248 1.10 276 1.11 5 1.95 2 1.97
159 0.292 0.313 0.835- 277 1.11 249 1.11 14 1.90 8 1.91
160 0.098 0.507 0.995- 278 1.10 250 1.10 11 1.87 9 1.88
161 0.063 0.390 0.488- 279 1.10 251 1.11 13 1.87 7 1.89
162 0.307 0.483 0.914- 252 1.11 280 1.11 15 1.90 14 1.92
163 0.342 0.582 0.777- 281 1.10 253 1.10 37 1.87 15 1.87
164 0.011 0.821 0.032- 254 1.11 282 1.11 16 1.89 18 1.92
165 0.319 0.895 0.154- 255 1.10 283 1.10 41 1.90 19 1.91
166 0.133 0.882 0.163- 284 1.10 256 1.11 18 1.89 19 1.91
167 0.188 0.783 0.802- 285 1.11 257 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 1.93 25 1.96
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 1.10 289 1.11 38 1.87 43 1.90
172 0.344 0.329 0.001- 290 1.11 262 1.11 32 1.88 14 1.90
173 0.401 0.813 0.014- 291 1.10 263 1.10 39 1.86 41 1.88
174 0.656 0.857 0.168- 264 1.10 292 1.10 42 1.90 64 1.90
175 0.578 0.772 0.812- 265 1.11 293 1.11 45 1.97 43 1.98
176 0.776 0.947 0.083- 266 1.11 294 1.11 46 1.89 64 1.90
177 0.636 0.092 0.511- 295 1.11 267 1.11 25 1.90 50 1.92
178 0.882 0.631 0.337- 268 1.11 296 1.11 63 1.91 57 1.92
179 0.770 0.360 0.734- 297 1.10 269 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 1.87
181 0.958 0.904 0.189- 299 1.10 271 1.11 65 1.96 18 2.00
182 0.706 0.610 0.552- 300 1.11 272 1.11 60 1.95 66 1.96
183 0.896 0.947 0.800- 273 1.11 301 1.11 69 1.90 51 1.91
184 0.829 0.671 0.962- 274 1.11 302 1.11 62 1.88 67 1.90
185 0.429 0.263 0.328- 304 1.09 303 1.09 305 1.10 4 1.86
186 0.037 0.110 0.353- 306 1.10 307 1.10 308 1.10 5 1.88
187 0.967 0.307 0.600- 309 1.10 310 1.10 156 1.44 7 1.91
188 0.110 0.359 0.094- 313 1.09 311 1.10 312 1.10 9 1.86
189 0.137 0.257 0.346- 315 1.09 316 1.09 314 1.10 10 1.84
190 0.188 0.851 0.346- 317 1.10 319 1.10 318 1.10 17 1.85
191 0.215 0.904 0.016- 322 1.10 321 1.10 320 1.10 19 1.87
192 0.227 0.711 0.647- 325 1.09 323 1.10 324 1.10 23 1.87
193 0.429 0.247 0.696- 328 1.09 327 1.10 326 1.10 30 1.86
194 0.487 0.510 0.526- 329 1.10 330 1.10 331 1.11 33 1.85
195 0.418 0.228 0.491- 334 1.09 332 1.09 333 1.10 35 1.87
196 0.375 0.559 0.304- 335 1.10 336 1.10 337 1.10 40 1.86
197 0.548 0.735 0.123- 339 1.09 340 1.10 338 1.10 42 1.86
198 0.529 0.711 0.645- 343 1.10 342 1.10 341 1.10 45 1.86
199 0.889 0.961 0.463- 344 1.10 346 1.10 345 1.10 47 1.86
200 0.946 0.290 0.972- 348 1.10 349 1.10 347 1.10 48 1.87
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- 355 1.10 354 1.10 353 1.10 52 1.85
203 0.705 0.252 0.036- 358 1.10 356 1.10 357 1.10 54 1.86
204 0.749 0.645 0.719- 359 1.09 361 1.10 360 1.10 60 1.86
205 0.923 0.417 0.671- 362 1.11 363 1.11 156 1.44 61 1.90
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 1.10 367 1.10 368 1.10 3 1.86
208 0.232 0.752 0.115- 372 1.10 371 1.10 222 1.10 19 1.88
209 0.458 0.018 0.267- 374 1.10 375 1.10 373 1.10 27 1.86
210 0.585 0.865 0.005- 377 1.09 378 1.10 376 1.10 42 1.88
211 0.942 0.121 0.697- 380 1.10 379 1.10 381 1.10 53 1.86
212 0.727 0.371 0.313- 383 1.10 382 1.10 384 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 1.44
215 0.550 0.681 0.347- 400 1.10 399 1.10 401 1.10 111 1.43
216 0.510 0.657 0.934- 402 1.09 404 1.10 403 1.10 43 1.89
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 1.49
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 1.49
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 1.49
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 1.49
247 0.301 0.230 0.170- 157 1.10
248 0.175 0.131 0.533- 158 1.10
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 1.11
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 1.10
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 1.11
266 0.839 0.947 0.076- 176 1.11
267 0.603 0.127 0.552- 177 1.11
268 0.942 0.616 0.350- 178 1.11
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 1.11
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 1.11
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 1.11
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 1.11
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 1.11
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 1.11
301 0.951 0.961 0.772- 183 1.11
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 1.10
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 1.10
322 0.173 0.875 0.979- 191 1.10
323 0.285 0.689 0.648- 192 1.10
324 0.188 0.669 0.673- 192 1.10
325 0.211 0.718 0.587- 192 1.09
326 0.480 0.239 0.660- 193 1.10
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 1.11
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 1.10
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 1.10
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 1.10
372 0.178 0.725 0.100- 208 1.10
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 0.98
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 base centered orthorhombic cell.
ALAT = 24.7715061799
B/A-ratio = 1.0050125313
C/A-ratio = 0.7088789786
Lattice vectors:
A1 = ( -0.0439000000, 0.0000000000, 17.5600000000)
A2 = ( 17.5600000000, 0.0000000000, -0.0439000000)
A3 = ( 0.0000000000, 17.5600000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5414.6554
direct lattice vectors reciprocal lattice vectors
17.560000000 0.000000000 -0.043900000 0.056947964 0.000000000 0.000142370
0.000000000 17.560000000 0.000000000 0.000000000 0.056947608 0.000000000
-0.043900000 0.000000000 17.560000000 0.000142370 0.000000000 0.056947964
length of vectors
17.560054875 17.560000000 17.560054875 0.056948142 0.056947608 0.056948142
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)
0.056947964 0.000000000 0.000142370 1.000000000 0.000000000 0.000000000
0.000000000 0.056947608 0.000000000 0.000000000 1.000000000 0.000000000
0.000142370 0.000000000 0.056947964 0.000000000 0.000000000 1.000000000
Length of vectors
0.056948142 0.056947608 0.056948142
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 = 1533 max aug-charges IRDMAX= 4700
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 8.52, 8.52, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.04, 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. 28.64 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= -0.705E-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. = 13.40 90.45
Fermi-wavevector in a.u.,A,eV,Ry = 0.997810 1.885588 13.546310 0.995626
Thomas-Fermi vector in A = 2.129992
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 : 5414.66
direct lattice vectors reciprocal lattice vectors
17.560000000 0.000000000 -0.043900000 0.056947964 0.000000000 0.000142370
0.000000000 17.560000000 0.000000000 0.000000000 0.056947608 0.000000000
-0.043900000 0.000000000 17.560000000 0.000142370 0.000000000 0.056947964
length of vectors
17.560054875 17.560000000 17.560054875 0.056948142 0.056947608 0.056948142
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
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position of ions in cartesian coordinates (Angst):
0.77415173 0.73269767 17.49270548
4.48051478 1.54718438 7.44114519
0.46962499 2.46916533 2.35627861
5.84483342 3.89306183 5.34457230
0.96915343 2.30553739 8.02139530
3.85254662 1.36235941 16.15308708
0.08671127 5.25680954 8.75767910
4.12666089 3.93669949 14.11831661
2.78948020 7.45469746 0.47005319
3.78449089 5.60527334 6.58937502
1.64614131 10.24736312 1.19620622
2.55922198 10.16685965 3.20298410
1.66704937 7.75391951 7.03984626
4.95524758 6.60195910 16.19097954
4.58957682 9.64333564 14.73144080
0.76692776 12.86118106 17.23556140
3.04611252 14.37135370 7.80448295
0.68537362 15.67271126 1.92834239
3.95169446 15.07164615 1.94686920
0.29691533 12.97342388 8.66198899
3.56723448 12.62102646 15.53915995
0.34503044 14.79568092 11.35337370
3.83708780 14.10208129 12.29003907
7.28843104 1.05553055 0.23671341
9.79106994 1.09690875 7.70703647
7.64932099 3.28543509 2.55666974
9.28132493 1.68883967 4.73162303
6.68191744 0.76194210 9.81397886
10.24382028 1.01098030 16.29284159
5.98927656 3.48683915 11.54347354
10.44329485 3.43186266 14.39770046
7.85636756 5.87079301 0.44926487
7.98802249 7.38005710 8.41913690
9.90438118 10.12955325 4.05686608
5.90978063 5.17237825 9.01212068
10.04136628 6.41775909 15.58751705
7.09311505 8.88703048 12.93629237
10.17377856 9.05349911 13.54607459
6.10292142 14.22264860 16.15558856
7.77528525 8.40164100 5.35137222
7.08450393 15.64896048 1.50589685
9.96184724 14.72095012 1.85510113
10.45832654 11.97446972 15.36711790
6.76532026 15.31187064 11.27552006
9.63880007 13.96155669 12.36679530
13.22790834 0.30568009 0.04685425
15.61848533 1.16861431 8.16097809
15.64467181 6.25739063 0.55391619
16.22372162 4.92358044 3.27676631
12.83833464 2.46818952 9.25026742
15.70783429 0.20732881 15.53499744
12.36582024 2.13017340 12.35318944
15.19855060 2.40269230 13.48603546
12.83390177 5.74564657 16.94748712
16.55827943 7.40055611 5.21625125
12.65489526 10.02808315 2.42683994
15.22672897 10.19632340 4.20344916
13.90318802 7.29948971 6.70406783
14.31827177 5.39475019 14.24600969
12.51319808 9.97840257 11.46453200
14.46254565 7.83714600 12.39453700
12.92494434 12.31498042 0.05354690
15.26874028 12.80726835 6.66648153
13.16969462 14.87543651 2.00037409
15.79587260 14.32360262 3.91026416
12.84637576 12.50418889 9.00108863
15.65891880 12.40636055 15.46797159
12.77305992 14.68535881 11.37116788
15.40312949 14.84118643 13.41178407
0.91617502 17.10786811 1.06840034
5.17448548 2.74147616 6.43932956
0.29725257 2.07968787 0.74300128
4.88298503 5.26036122 5.39372152
17.14445873 1.63114805 8.70780304
3.89716243 2.77081066 15.27467267
0.97577780 3.86182294 8.58981381
4.91433971 3.28918608 12.79040449
2.28938679 1.10907871 16.83820177
17.15902308 0.22654191 16.38287981
3.53518700 9.00727908 3.83815346
0.98826574 9.67455223 2.68517590
3.11888300 7.11281233 6.53384613
0.46461050 7.74349659 5.89582470
2.07017839 9.31781293 7.34674321
3.79895627 10.99604250 15.34014141
3.48808125 8.82626797 13.79620105
3.36215201 6.61103007 16.73336818
0.81047566 11.57414544 0.70992025
1.63762962 13.52318042 7.90403744
16.57836613 13.16840186 7.63195412
0.56008633 11.35718181 8.91616581
0.12031778 13.70677952 10.11848148
5.32756447 14.94367976 12.09433675
2.23252314 12.86404422 16.50027425
17.18713241 12.58573630 16.04461184
7.11651210 17.05466675 0.64504032
9.45320597 2.07199835 6.37069812
7.54595466 1.98408157 1.56145728
8.80903310 2.92181384 3.69571612
5.53433788 0.99606238 8.61758685
6.60058934 16.90776277 10.73945547
10.68734443 2.49800658 15.73417202
6.40493243 2.01496698 10.88037158
10.28679486 5.00173070 14.79136406
11.65546479 3.29095156 13.29809861
8.71083801 1.14953590 16.96235860
8.06012767 4.58451528 1.55888629
8.23806402 7.23359458 1.30277225
9.33356618 8.87413547 4.98074401
11.16093724 9.75829429 3.08011904
10.42966267 11.33937299 5.03880471
6.65219055 6.67996220 9.17448896
4.60982372 5.37552111 8.01689133
5.30910121 4.52733044 10.42365435
9.94082175 7.57371756 14.35534770
11.18217969 9.18246976 12.19234006
8.66897820 9.41346313 12.99017778
8.73680332 6.04775479 16.61417026
7.05774826 13.65030569 14.92187055
8.52913857 15.50451525 2.32326457
7.69273236 7.69300474 6.82934873
4.36393229 13.48951087 8.29775365
6.51413541 8.65519827 11.42095461
6.84735735 14.33267956 9.94830563
11.18086525 14.54935486 11.87123494
8.25148361 15.00046230 12.06980684
4.84258487 13.18587687 16.39342417
16.82826884 6.15598901 4.17391253
17.42549899 3.96551088 2.67534592
15.39342086 5.55137415 2.03126612
14.27589866 1.63478086 9.04640139
15.63298559 1.73395518 14.92160337
12.71276075 2.77750717 10.88296719
14.97021878 4.00289419 13.67344949
13.77981100 1.68623113 13.04894882
14.32430687 17.51589911 16.42226573
11.56908725 0.46522410 17.15210833
14.11919893 6.61717150 17.51568201
15.82971948 8.66866942 4.48137520
16.02137823 10.70130738 2.86062865
13.64948108 10.25907248 3.72080667
15.49974357 6.94061880 6.38533402
14.69506894 8.66294715 13.82540002
13.69403742 8.82044068 11.30890912
13.29983587 5.07510006 15.50421911
12.58957724 11.24815072 1.30608204
15.21688359 14.02812612 5.51232601
13.05637409 13.80102334 0.74297081
14.41849414 14.32557794 2.97417516
14.00781499 12.67398970 7.78671908
15.23581150 13.77417041 14.65564892
13.16728884 13.49231345 10.29632847
16.77167435 14.43287534 12.50412160
13.98209480 14.72192611 12.52671191
11.67805581 12.34985282 16.47873951
16.11168333 6.56135915 10.53007233
5.96860256 3.36667063 3.49958482
2.78818109 1.74232743 8.43888617
5.08818166 5.49689899 14.64771039
1.67722771 8.89892686 17.46974924
1.07671866 6.85320055 8.57213590
5.34293042 8.47634089 16.03358577
5.97592215 10.21672197 13.62050146
0.19354912 14.41755722 0.55483378
5.59717697 15.71533359 2.68312823
2.32129499 15.48387295 2.86019860
3.26580667 13.75167605 14.07733638
2.23439179 15.10524791 11.73546219
8.33240674 0.48546218 8.86051088
5.38251833 1.61268634 17.35899881
10.93265650 10.22908140 14.78816673
6.03354304 5.77623399 -0.00128389
7.04918133 14.27324230 0.22648498
11.50785319 15.05043789 2.91276151
10.10789446 13.55809637 14.23664011
13.62198521 16.62419195 1.41789018
11.14264469 1.62269537 8.94009120
15.47933736 11.07796148 5.88531150
13.48071525 6.32535714 12.85841703
11.45298805 6.96566761 16.65624002
16.81619310 15.87152066 3.27364381
12.37625623 10.71897186 9.66379733
15.69914376 16.62426079 14.00095379
14.51865622 11.77843620 16.85121874
7.51059066 4.61597437 5.73606156
0.63608708 1.93774951 6.20395120
16.95416799 5.38983233 10.48571158
1.93555882 6.30657953 1.65319825
2.39272933 4.51520403 6.06150444
3.28035886 14.93513506 6.05894347
3.76916145 15.87718499 0.26936283
3.95118345 12.49066629 11.34752998
7.49987743 4.34441319 12.19723398
8.53738982 8.96435103 9.20876173
7.31880533 4.01226824 8.59680605
6.57703090 9.82288225 5.31552292
9.61199394 12.91160091 2.12730346
9.26434306 12.48058597 11.30929957
15.58835620 16.87171122 8.08295984
16.56951961 5.08764984 17.02748595
12.97510492 4.07595995 8.34383025
11.23929521 0.65835706 12.28082133
12.38279920 4.43136416 0.60417001
13.12527060 11.32817884 12.59585391
16.17446201 7.32594139 11.74446047
17.21129006 13.10296031 3.80151237
2.29420665 2.45692830 2.72854063
4.07527260 13.19963988 2.00767307
8.02972575 0.31613005 4.66718175
10.27685920 15.19733958 0.05921870
16.51291127 2.11655421 12.20588846
12.76087562 6.50763310 5.46304262
4.78131337 12.26460991 7.66368107
17.42823991 10.60223597 9.88171626
9.64664292 11.95461234 6.06283304
8.92092393 11.54175479 16.37539802
17.25243237 1.48224662 3.11519833
17.48694042 16.13162552 10.79163523
2.76857017 4.33709190 13.66802503
3.96405010 8.05066489 1.20655496
2.48449511 11.20383700 4.26278141
4.31834890 12.89349041 3.03759177
15.46013964 6.19431652 14.74807773
3.01216281 15.50861218 8.76231813
4.29294830 0.41072945 6.49705023
4.01461111 0.21852805 15.22140947
10.64015482 1.29725027 4.25514864
16.34519253 7.55744067 0.75101765
9.20055995 2.92641070 13.79141009
8.76347690 10.53409983 3.21059475
7.05373444 7.60386281 13.69491715
7.41219095 7.36336877 4.33979073
10.24743044 17.35744558 7.10999244
10.07468987 0.04433935 15.18876382
5.67284158 15.52894613 15.60120018
15.31788116 4.10127672 4.11486834
13.58858453 1.64605526 0.57361514
12.85734738 15.98600501 10.67256837
16.52066202 5.18539565 7.75179133
13.05027571 8.79813491 1.70940076
9.09348038 6.38069519 8.46327361
13.63151776 6.86247153 8.09957211
13.69768636 8.78080056 6.66572313
15.76561487 11.31880478 14.44237618
15.43459982 1.80925281 6.82526888
11.60789852 13.02292306 8.36280387
5.27341294 4.03776378 2.96831743
3.04802454 2.30506836 9.35350703
4.91796788 6.14728311 13.76696571
2.09225080 9.34293918 16.54743117
0.37762836 7.55582392 9.07322211
6.43708429 8.59464366 15.92952333
6.55616267 10.95973246 14.18665921
17.50213253 15.09695784 17.22185943
5.82982484 15.13666767 3.59236281
2.41693733 16.45138909 3.38736869
3.23312411 14.73610265 14.58801281
2.47444172 15.60825798 10.77525322
8.95575991 17.53437908 9.61941884
5.42498471 2.71606965 17.41207207
12.01151983 10.19757350 14.57519902
5.53904454 6.05314307 0.95294305
6.82173650 13.32522882 0.74183319
11.46477237 14.35801881 3.77112184
11.04667267 14.13242304 14.33871322
14.72299711 16.62149000 1.30174062
10.56500756 2.23850876 9.66298777
16.53492205 10.82473416 6.10664420
12.46020027 6.61366670 13.16087245
11.92552462 7.84742387 16.19254715
17.38265184 16.29548034 4.12247474
12.87254061 9.96144611 9.02662168
14.94637116 17.17795270 13.40726834
15.22558912 11.67820214 0.17030976
5.55528161 2.35421634 3.34945960
2.74860741 0.68220951 8.76915494
6.16365525 5.24247794 14.59136799
0.64707735 8.56710379 17.25541678
1.94559873 6.78097013 9.24853668
5.12105641 8.85294055 17.05095925
5.54656585 10.74331687 12.75667615
16.74497203 14.06270474 0.81087060
5.50121224 16.76704062 3.00591980
2.17384835 14.73135197 3.64811583
2.19814635 13.56141258 13.85068162
2.16648024 15.95019982 12.45327167
7.95901966 17.18954370 8.25858277
5.06385532 1.32164199 0.80852143
10.82700721 9.72506059 15.76696751
5.75939842 4.70181994 17.43497332
8.06394122 14.20918868 17.48750447
11.50208829 16.07070321 3.33384330
9.38167499 14.10598154 14.86612603
13.44520285 17.21712923 2.33947253
11.22622892 0.64828429 9.46420528
14.90584326 10.42087401 6.56938369
13.38088884 5.67151300 11.97740893
11.10378805 7.28705828 0.07695648
16.14479021 16.68399482 2.95270393
11.31575704 10.68464522 9.35341052
16.66063466 16.88031035 13.51328566
14.34132931 10.72787619 16.54403438
7.39457490 5.43891464 6.44324149
8.30867503 3.94986387 6.05993559
7.82652918 5.07890602 4.78701762
17.52241788 2.66785428 5.69358554
1.55187088 1.87656362 5.60078214
0.13817821 0.95760475 6.14162127
16.37375618 4.50410927 10.79645777
0.23861241 5.48732071 11.23473892
2.66330601 5.61876504 2.10560724
1.43462499 6.85921468 2.46391815
1.18218180 5.69716377 1.14513651
2.32322643 4.72670404 4.98282716
2.63033813 3.45677327 6.17734724
1.41310833 4.72271248 6.49587622
2.43927352 15.56626008 5.74565897
4.20227005 15.52627174 5.95488071
3.34002153 14.07853877 5.37201823
3.37749972 16.88428260 0.46054211
4.66025560 15.99662582 17.26861680
2.99813907 15.36243167 17.19101921
4.97451573 12.09049127 11.36347416
3.27895401 11.74492838 11.80287699
3.67460644 12.60950254 10.29532391
8.39629989 4.19726864 11.57488278
7.30745587 5.42558625 12.26182865
7.73920766 3.99095796 13.20447239
8.94885545 8.82281988 10.21445509
7.74100874 9.71781041 9.27332314
9.34681703 9.35172340 8.56353062
8.14382049 4.49629507 8.06886079
7.72726914 3.67584147 9.55640413
7.02714589 3.12173532 8.03553231
6.83454391 10.57444024 6.07578044
6.56773215 10.31550242 4.33220232
5.55961646 9.45510035 5.52350927
9.42057604 12.79182591 3.20379080
8.73355302 12.53735745 1.59448044
10.46857685 12.27414640 1.86929456
8.30882572 12.02773640 11.61418996
9.17093107 12.78297268 10.25677642
10.04140150 11.71045951 11.39606984
14.64353926 16.51247927 7.65366642
16.41134388 16.48033183 7.46258440
15.68903571 16.43625939 9.08778393
17.02074350 5.60825222 16.16928599
17.41344016 4.59137053 0.02721608
15.92946954 4.28491358 16.63385105
12.05802318 4.67420017 8.45170530
13.81697887 4.67083251 8.72026095
13.14245572 3.89420306 7.27073015
11.15281750 0.19865207 13.27667698
10.22613972 0.94277726 11.96560642
11.61058354 17.44527016 11.59483192
13.21464043 3.74801536 0.81955981
12.07444307 4.90161973 1.55207959
11.54440834 3.83195549 0.22728317
13.47771652 10.94074975 13.55625650
13.96779061 11.83235225 12.09828161
12.35822807 12.09028828 12.79589905
16.62437426 6.72463975 12.55617247
16.84275844 8.20176536 11.60565910
17.54434318 12.89023707 2.77737099
0.45615575 13.65696233 4.35589561
17.08988782 12.15590807 4.32262238
2.69109690 1.43424601 2.63777698
2.83182831 3.08976927 2.00388731
2.51067071 2.82813932 3.73698620
16.93934244 10.33536225 2.78594344
4.82919060 12.77689657 1.33045579
3.11681428 12.73321537 1.75192987
7.05356346 0.65163878 5.05606406
7.90492798 17.50732579 3.64328996
8.36162565 17.02678726 5.28224267
9.49024146 15.92048566 17.25975336
11.22255939 15.63824484 17.46563236
10.19570982 14.31230978 16.97411422
16.76905269 1.05192355 12.11751135
16.18073728 2.44273437 11.21328040
17.43086856 2.66617343 12.45714399
12.96823316 6.89094718 4.45138431
12.86312616 5.41339153 5.44330535
11.71363228 6.75184757 5.70759177
3.99075812 11.49928067 7.71033614
5.05960930 12.43968715 6.61039424
5.66219077 11.89558177 8.20224536
0.54224384 9.80478088 10.26689628
17.15847366 11.23390850 10.74368696
16.51416192 10.14756332 9.47081566
1.45517562 9.94633204 7.78023400
2.90351635 8.19397627 14.24728626
15.23552544 9.47269828 13.82338494
6.60258587 7.83555033 10.89855959
6.01268500 14.19573614 9.45768796
3.82195476 8.29959721 3.23100328
8.11285514 7.18761881 2.26758929
7.56517393 12.84490171 15.11398397
8.73167149 12.41662385 5.65572743
10.25618125 12.74002075 6.52636743
9.35663963 11.22891268 6.84303437
8.44635688 12.36566964 16.91769790
8.17067216 11.05008744 15.73573307
9.20993197 10.79181443 17.12675453
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 98353
maximum and minimum number of plane-waves per node : 98353 98353
maximum number of plane-waves: 98353
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 748485. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 38262. kBytes
fftplans : 68855. kBytes
grid : 170467. kBytes
one-center: 1241. kBytes
wavefun : 439660. 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 1451
Maximum index for augmentation-charges 1480 (set IRDMAX)