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 20:43:21
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 1.68 71 1.70 158 1.97
3 0.027 0.141 0.134- 217 1.49 129 1.66 72 1.67 207 1.86
4 0.334 0.222 0.305- 73 1.68 71 1.72 185 1.86 157 1.92
5 0.056 0.131 0.457- 76 1.66 74 1.70 186 1.89 158 1.95
6 0.222 0.078 0.920- 226 1.48 75 1.66 78 1.72 170 1.97
7 0.006 0.299 0.499- 239 1.49 76 1.67 161 1.88 187 1.90
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 1.66 188 1.85 160 1.89
10 0.216 0.319 0.376- 82 1.65 73 1.66 113 1.67 189 1.84
11 0.094 0.584 0.068- 88 1.65 81 1.72 160 1.87 12 2.21
12 0.146 0.579 0.183- 221 1.48 80 1.65 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 1.91 162 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 1.64 95 1.64 88 1.65 164 1.89
17 0.175 0.818 0.445- 224 1.49 89 1.64 122 1.67 190 1.85
18 0.039 0.893 0.110- 70 1.69 166 1.90 164 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- 89 1.63 90 1.63 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 1.50 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 1.98
24 0.415 0.060 0.015- 96 1.62 98 1.64 106 1.69 170 2.00
25 0.559 0.062 0.440- 233 1.50 97 1.69 177 1.91 169 1.95
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 1.85
28 0.382 0.043 0.560- 103 1.67 100 1.68 101 1.69 169 1.92
29 0.586 0.058 0.929- 234 1.48 102 1.65 106 1.68 137 1.68
30 0.343 0.199 0.658- 77 1.65 103 1.67 114 1.68 193 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 1.68 194 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 1.86
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 1.65 116 1.69 115 1.70 171 1.87
39 0.350 0.810 0.921- 235 1.49 127 1.64 119 1.66 173 1.87
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 1.89
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 1.70 216 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 1.72
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 1.65 200 1.87
49 0.924 0.280 0.189- 236 1.48 130 1.63 128 1.64 129 1.65
50 0.732 0.141 0.529- 133 1.67 131 1.68 201 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- 133 1.64 135 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 1.85
54 0.733 0.327 0.967- 138 1.65 145 1.66 203 1.85 180 1.87
55 0.944 0.421 0.299- 83 1.64 142 1.64 139 1.64 128 1.65
56 0.721 0.571 0.140- 240 1.48 110 1.65 141 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 1.66 143 1.67 179 1.86 205 1.90
62 0.736 0.701 0.005- 148 1.64 155 1.66 146 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 1.88 181 1.95
66 0.733 0.712 0.514- 246 1.49 152 1.66 150 1.68 182 1.96
67 0.894 0.707 0.883- 244 1.50 95 1.65 151 1.65 184 1.89
68 0.729 0.836 0.649- 238 1.48 152 1.65 125 1.67 154 1.68
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 1.70 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 1.68
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 1.67
77 0.282 0.187 0.729- 30 1.65 8 1.67
78 0.133 0.063 0.959- 1 1.69 6 1.72
79 0.980 0.013 0.935- 1 1.67 51 1.68
80 0.202 0.513 0.219- 396 0.98 12 1.65
81 0.057 0.551 0.153- 11 1.72 12 1.73
82 0.179 0.405 0.373- 10 1.65 13 1.67
83 0.027 0.441 0.336- 55 1.64 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 1.68
88 0.046 0.659 0.041- 11 1.65 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 1.64 21 1.66
95 0.981 0.717 0.916- 16 1.64 67 1.65
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 1.68 28 1.68
101 0.377 0.963 0.613- 28 1.69 44 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 1.64 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 1.68 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 1.68
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 1.65 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 1.67
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 1.72 45 1.76
127 0.278 0.751 0.934- 21 1.64 39 1.64
128 0.959 0.351 0.240- 49 1.64 55 1.65
129 0.993 0.226 0.155- 49 1.65 3 1.66
130 0.877 0.316 0.118- 49 1.63 48 1.65
131 0.814 0.093 0.517- 47 1.67 50 1.68
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 1.68 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 1.66 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 1.68 63 1.69
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 1.69
154 0.798 0.838 0.715- 68 1.68 69 1.68
155 0.667 0.703 0.940- 62 1.66 43 1.70
156 0.919 0.374 0.602- 205 1.44 187 1.45
157 0.340 0.192 0.200- 275 1.10 247 1.11 4 1.92 26 1.93
158 0.160 0.099 0.481- 248 1.11 276 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- 250 1.10 278 1.10 11 1.87 9 1.89
161 0.063 0.390 0.488- 279 1.11 251 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 1.87
164 0.011 0.821 0.032- 282 1.11 254 1.11 16 1.89 18 1.92
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 1.90 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 1.98
169 0.476 0.028 0.506- 287 1.11 259 1.11 28 1.92 25 1.95
170 0.309 0.092 0.989- 260 1.11 288 1.11 6 1.97 24 2.00
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 1.10 262 1.11 32 1.88 14 1.91
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 1.90 42 1.90
175 0.578 0.772 0.812- 265 1.10 293 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 1.91 50 1.92
178 0.882 0.631 0.337- 296 1.10 268 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 1.86 54 1.87
181 0.958 0.904 0.189- 299 1.11 271 1.11 65 1.95 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- 301 1.10 273 1.11 69 1.90 51 1.91
184 0.829 0.671 0.962- 302 1.11 274 1.11 62 1.88 67 1.89
185 0.429 0.263 0.328- 303 1.09 304 1.09 305 1.10 4 1.86
186 0.037 0.110 0.353- 307 1.10 308 1.10 306 1.10 5 1.89
187 0.967 0.307 0.600- 309 1.10 310 1.11 156 1.45 7 1.90
188 0.110 0.359 0.094- 313 1.09 312 1.10 311 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- 318 1.10 319 1.10 317 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- 325 1.10 324 1.10 323 1.10 23 1.87
193 0.429 0.247 0.696- 328 1.10 326 1.10 327 1.10 30 1.86
194 0.487 0.510 0.526- 329 1.10 330 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 1.87
196 0.375 0.559 0.304- 337 1.10 335 1.10 336 1.10 40 1.86
197 0.548 0.735 0.123- 339 1.09 338 1.10 340 1.10 42 1.86
198 0.529 0.711 0.645- 341 1.10 342 1.10 343 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- 347 1.10 349 1.10 348 1.10 48 1.87
201 0.740 0.232 0.477- 351 1.10 352 1.10 350 1.10 50 1.85
202 0.642 0.037 0.701- 355 1.10 353 1.10 354 1.10 52 1.85
203 0.705 0.252 0.036- 358 1.10 356 1.10 357 1.10 54 1.85
204 0.749 0.645 0.719- 359 1.10 360 1.10 361 1.10 60 1.86
205 0.923 0.417 0.671- 363 1.11 362 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 1.88
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 1.10 371 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 1.85
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- 381 1.10 380 1.10 379 1.10 53 1.85
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- 385 1.10 387 1.10 386 1.10 122 1.44
214 0.994 0.604 0.565- 390 1.10 389 1.10 388 1.10 91 1.43
215 0.550 0.681 0.347- 400 1.10 401 1.10 399 1.11 111 1.43
216 0.510 0.657 0.934- 402 1.10 404 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 1.50
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 1.49
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 1.49
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 1.11
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 1.10
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 1.10
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 1.11
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 1.10
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 1.10
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 1.11
300 0.646 0.608 0.534- 182 1.11
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 1.10
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 1.11
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 1.10
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 1.10
327 0.418 0.309 0.699- 193 1.10
328 0.443 0.227 0.753- 193 1.10
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 1.10
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 1.10
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 1.11
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 1.10
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 = ( 17.5600000000, -0.0439000000, 0.0000000000)
A2 = ( -0.0439000000, 17.5600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.5600000000)
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 -0.043900000 0.000000000 0.056947964 0.000142370 0.000000000
-0.043900000 17.560000000 0.000000000 0.000142370 0.056947964 0.000000000
0.000000000 0.000000000 17.560000000 0.000000000 0.000000000 0.056947608
length of vectors
17.560054875 17.560054875 17.560000000 0.056948142 0.056948142 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)
0.056947964 0.000142370 0.000000000 1.000000000 0.000000000 0.000000000
0.000142370 0.056947964 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.056947608 0.000000000 0.000000000 1.000000000
Length of vectors
0.056948142 0.056948142 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 = 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 -0.043900000 0.000000000 0.056947964 0.000142370 0.000000000
-0.043900000 17.560000000 0.000000000 0.000142370 0.056947964 0.000000000
0.000000000 0.000000000 17.560000000 0.000000000 0.000000000 0.056947608
length of vectors
17.560054875 17.560054875 17.560000000 0.056948142 0.056948142 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
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position of ions in cartesian coordinates (Angst):
0.81605686 0.73065295 17.49475020
4.49527780 1.53593652 7.45239306
0.46934574 2.46797654 2.35746740
5.84849881 3.87841625 5.35921788
0.98344926 2.30306436 8.02386833
3.88954777 1.35262703 16.16281946
0.09546412 5.25653802 8.75795061
4.15214095 3.92629453 14.12872156
2.77203603 7.44772077 0.47702987
3.78697490 5.59577087 6.59887749
1.62352372 10.24324026 1.20032908
2.54182834 10.16044154 3.20940222
1.66527472 7.74970786 7.04405791
4.97925136 6.58946971 16.20346893
4.60232600 9.63176956 14.74300689
0.77786878 12.85915601 17.23758646
3.02971450 14.36368960 7.81214706
0.65101701 15.67098576 1.93006789
3.91890725 15.06175469 1.95676067
0.28613873 12.97262745 8.66278542
3.57455235 12.61201120 15.54817521
0.33642701 14.79474738 11.35430724
3.83258187 14.09241170 12.29970866
7.28642955 1.03730788 0.25493608
9.80765658 1.07238276 7.73156246
7.64754692 3.26629568 2.57580915
9.28898997 1.66560664 4.75485606
6.70458945 0.74517586 9.83074510
10.28208921 0.98526876 16.31855313
6.00945576 3.47179372 11.55851898
10.47077494 3.40566427 14.42389884
7.84286285 5.85114916 0.46890872
7.99067025 7.36003430 8.43915970
9.88926143 10.10476679 4.08165255
5.91941706 5.15754738 9.02695155
10.06435368 6.39255809 15.61271804
7.10328274 8.86921673 12.95410612
10.18507380 9.02797984 13.57159386
6.10779217 14.20729023 16.17094693
7.76770826 8.38216922 5.37084400
7.04919057 15.63123969 1.52361763
9.92974491 14.69603376 1.88001750
10.46687377 11.94822769 15.39335993
6.75527184 15.29488676 11.29250394
9.63487360 13.93738224 12.39096974
13.22734395 0.27260982 0.07992452
15.63606398 1.12951685 8.20007556
15.63051091 6.21827524 0.59303158
16.21970604 4.88300041 3.31734635
12.85537021 2.43603567 9.28242128
15.74625188 0.16796189 15.57436437
12.39145526 2.09918145 12.38418140
15.22635416 2.36461140 13.52411636
12.86198685 5.71345570 16.97967800
16.55292224 7.35912755 5.25767981
12.63597128 9.99643054 2.45849254
15.21184202 10.15823007 4.24154249
13.90178646 7.26468962 6.73886792
14.34048963 5.35886525 14.28189463
12.51699180 9.94704773 11.49588685
14.47402971 7.80091195 12.43077106
12.89437154 12.28266752 0.08585980
15.25348385 12.76905459 6.70469528
13.13758931 14.84249956 2.03331103
15.76993804 14.28408825 3.94977853
12.83769844 12.47201650 9.03326103
15.66667094 12.36711634 15.50721581
12.76485445 14.65335489 11.40317180
15.39965246 14.80259454 13.45037595
0.87608209 17.10557098 1.07069747
5.18376255 2.72849961 6.45230610
0.29391273 2.07894009 0.74374906
4.88334903 5.24811997 5.40596277
17.16225766 1.58823221 8.75071888
3.92844668 2.76097223 15.28451111
0.98760401 3.85932980 8.59230695
4.93812367 3.27682021 12.80277035
2.32872417 1.10324997 16.84403051
17.19952143 0.18354169 16.42588002
3.52228634 8.99841707 3.84701547
0.97079852 9.67206477 2.68766336
3.11745517 7.10497424 6.54168422
0.45999431 7.74229821 5.89702308
2.06526377 9.31259153 7.35196461
3.80984050 10.98644917 15.34973474
3.50052810 8.81746148 13.80500753
3.38747913 6.60252005 16.74187820
0.78332017 11.57211481 0.71195088
1.62359212 13.51903692 7.90818094
16.56462874 13.12690799 7.67344800
0.55398743 11.35572586 8.91762176
0.11134795 13.70641549 10.11884552
5.32047460 14.93028517 12.10773133
2.24162792 12.85835975 16.50595872
17.19588727 12.54266793 16.08768022
7.07553252 17.03687133 0.66283574
9.46401190 2.04832537 6.39437110
7.54494529 1.96520681 1.58033204
8.81102297 2.89976802 3.71776193
5.55342641 0.98217259 8.63147664
6.58520999 16.89119408 10.75602417
10.72050189 2.47118971 15.76098889
6.42713615 1.99888654 10.89645201
10.31133347 4.97592110 14.81717366
11.68055572 3.26172960 13.32732057
8.75042478 1.12765265 16.98424184
8.05261400 4.56435509 1.57904648
8.22328848 7.21299115 1.32337568
9.32389111 8.85077028 5.00410920
11.14431161 9.73037252 3.10804080
10.41397652 11.31326717 5.06491052
6.65846859 6.66327428 9.19117688
4.61645608 5.36394637 8.02846607
5.32387537 4.51399245 10.43699233
9.95783818 7.54877562 14.38028964
11.18977444 9.15443793 12.22037188
8.67797437 9.39170936 13.01193155
8.76327422 6.02580880 16.63611625
7.06097151 13.63256794 14.93960830
8.49623878 15.48317775 2.34460207
7.69062140 7.67373011 6.84862336
4.35098030 13.47854911 8.30871541
6.52109069 8.63884145 11.43731143
6.83643937 14.31549888 9.96548631
11.17424002 14.52132832 11.89926147
8.24420873 14.97975803 12.09051112
4.85063426 13.17366788 16.40563317
16.82341890 6.11389198 4.21600955
17.42238253 3.92193014 2.71892666
15.38471683 5.51287766 2.06976261
14.29451708 1.59903435 9.08214790
15.66605265 1.69477921 14.96077934
12.73310402 2.74565705 10.91481731
14.99448895 3.96538295 13.71096074
13.80830412 1.65169984 13.08348012
14.32166257 17.47998548 16.45817936
11.61087704 0.43619400 17.18113843
14.14653372 6.58176381 17.55108970
15.81935025 8.62906687 4.52097776
16.00187671 10.66123581 2.90070023
13.63322079 10.22492531 3.75495384
15.49845233 6.90182929 6.42412353
14.70806714 8.62612284 13.86222433
13.70034435 8.78613469 11.34321511
13.32599203 5.04175336 15.53756581
12.56480078 11.21666841 1.33756434
15.19568928 13.99004922 5.55040291
13.02381057 13.76837756 0.77561660
14.39020579 14.28951289 3.01024021
13.99568448 12.63892128 7.82178750
15.23811065 13.73598905 14.69383028
13.15938134 13.45933067 10.32931125
16.76695749 14.39086774 12.54612920
13.97669435 14.68689236 12.56174566
11.68845127 12.32055451 16.50803782
16.12170598 6.52101387 10.57041760
5.96897220 3.35172716 3.51452829
2.80494004 1.73530419 8.44590941
5.11109072 5.48408691 14.66052248
1.69866552 8.89462457 17.47405153
1.08102286 6.85045516 8.57488129
5.36185718 8.46288327 16.04704339
5.98446917 10.20169695 13.63552649
0.15889353 14.41706988 0.55532113
5.56463148 15.70132379 2.69713803
2.28975036 15.47805180 2.86601975
3.26664145 13.74342350 14.08558894
2.22598147 15.09958855 11.74112155
8.35339657 0.46457565 8.88139741
5.42191803 1.59912147 17.37256368
10.94412277 10.20165716 14.81559097
6.01913696 5.76115004 0.01380005
7.01410850 14.25561782 0.24410946
11.47758097 15.02164987 2.94154953
10.10965421 13.53273750 14.26199898
13.58405462 16.59012792 1.45195422
11.16100796 1.59478271 8.96800386
15.46645257 11.03922611 5.92404687
13.49713235 6.29157477 12.89219940
11.47728632 6.93693086 16.68497677
16.78480357 15.82945945 3.31570501
12.37369580 10.68797063 9.69479856
15.69268383 16.58492518 14.04028940
14.53142918 11.74203401 16.88762093
7.51343791 4.59716193 5.75487400
0.64675665 1.93612051 6.20558020
16.96701381 5.34738111 10.52816280
1.92393749 6.30173027 1.65804751
2.39661013 4.50918428 6.06752418
3.25818898 14.92689625 6.06718229
3.73016545 15.86776034 0.27878748
3.94835048 12.48071735 11.35747893
7.51955655 4.32558714 12.21606002
8.53805435 8.94294986 9.23016289
7.33031255 3.99391739 8.61515690
6.56580369 9.80640635 5.33199882
9.58509330 12.88755748 2.15134689
9.26147292 12.45735429 11.33253126
15.56648188 16.83268956 8.12198150
16.59947303 5.04611936 17.06901643
12.98585582 4.04346983 8.37632036
11.26842181 0.63018189 12.30899650
12.37330861 4.40040319 0.63513098
13.12852202 11.29528673 12.62874601
16.18560958 7.28543158 11.78497028
17.18814407 13.05990806 3.84456463
2.29490006 2.45117569 2.73429324
4.04731818 13.18943908 2.01787386
8.04065363 0.29602644 4.68728536
10.23907813 15.17164690 0.08491138
16.53823801 2.07519539 12.24724729
12.75834399 6.47569657 5.49497916
4.76984105 12.25260866 7.67568233
17.42654769 10.55860334 9.92534889
9.63197386 11.93045769 6.08698769
8.93306405 11.51935000 16.39780281
17.25662262 1.43909580 3.15834915
17.47369991 16.08784045 10.83542030
2.79191502 4.33008500 13.67503192
3.94696462 8.04074716 1.21647269
2.46715806 11.19759908 4.26901933
4.29373619 12.88267548 3.04840669
15.48162090 6.15557375 14.78682049
2.99531604 15.50102696 8.76990335
4.30819103 0.39995641 6.50782327
4.05214364 0.20839633 15.23154119
10.64761613 1.27062312 4.28177579
16.32827864 7.51657273 0.79188558
9.22778017 2.90332296 13.81449783
8.74522296 10.51217094 3.23252364
7.06900638 7.58614277 13.71263719
7.40467840 7.34481106 4.35834845
10.22187596 17.33178240 7.13565561
10.11261413 0.01905754 15.21404564
5.67305791 15.51466643 15.61547988
15.31801094 4.06295606 4.15318900
13.58598837 1.61208000 0.60759040
12.84414432 15.95379474 10.70477864
16.52718139 5.14404529 7.79314170
13.03263546 8.76549834 1.74203734
9.09874379 6.35790846 8.48606035
13.63469584 6.82834190 8.13370174
13.69248438 8.74651447 6.70000922
15.77352256 11.27930023 14.48188073
15.44723644 1.77062341 6.86389828
11.59632090 12.99385086 8.39187606
5.27077233 4.02456162 2.98151960
3.06566483 2.29738979 9.36118560
4.93704804 6.13490207 13.77934675
2.11027537 9.33760510 16.55276525
0.38142436 7.55482313 9.07422289
6.45546197 8.57845129 15.94571570
6.56427119 10.94325328 14.20313839
17.50755444 15.05309460 17.26572267
5.80100057 15.12207057 3.60695991
2.38429244 16.44532553 3.39343225
3.23277432 14.72792861 14.59618685
2.46237484 15.60200449 10.78150671
8.93602864 17.51192942 9.64186851
5.46175890 2.70239827 17.42574344
12.02253919 10.16745341 14.60531910
5.52632867 6.03928942 0.96679671
6.79032066 13.30816974 0.75889228
11.43837684 14.32933314 3.79980752
11.04725766 14.10471656 14.36641969
14.68478978 16.58467414 1.33855648
10.58363494 2.21203569 9.68946085
16.52323026 10.78335843 6.14801993
12.47664636 6.58243375 13.19210541
11.94646222 7.81750867 16.22246235
17.35232804 16.25199768 4.16595740
12.87028414 9.92920814 9.05885965
14.93703807 17.14050274 13.44471830
15.19691455 11.64013687 0.20837504
5.55780449 2.34030712 3.36336882
2.76884209 0.67528314 8.77608131
6.18706623 5.22697751 14.60686842
0.66880245 8.56537824 17.25714233
1.95177995 6.77604830 9.25345851
5.14158373 8.84003126 17.06386854
5.55163412 10.72937064 12.77062238
16.71194711 14.02083698 0.85273836
5.46684387 16.75326872 3.01969170
2.14615391 14.72589451 3.65357329
2.19888348 13.55583061 13.85626359
2.15775165 15.94470575 12.45876574
7.93674214 17.16959441 8.27853206
5.06260418 1.30897722 0.82118620
10.84217989 9.69789436 15.79413374
5.79126757 4.68731239 17.44948087
8.07218769 14.18891941 17.50777375
11.47031808 16.04192697 3.36261954
9.38363422 14.08243429 14.88967328
13.40809278 17.18350140 2.37310037
11.24833904 0.62015940 9.49233018
14.89630780 10.38356811 6.60668959
13.39673739 5.63798571 12.01093622
11.08583220 7.25929816 0.10471660
16.11056294 16.64361413 2.99308462
11.31249982 10.65629720 9.38175855
16.65232144 16.83857404 13.55502196
14.35595960 10.69191924 16.57999133
7.39713204 5.42038782 6.46176831
8.31400223 3.92905418 6.08074528
7.82584845 5.05930965 4.80661399
17.53009181 2.62401237 5.73742744
1.56119121 1.87264892 5.60469684
0.15113921 0.95722091 6.14200510
16.38958955 4.46310715 10.83745990
0.25298263 5.48665396 11.23540567
2.65453979 5.61209357 2.11227870
1.42364575 6.85561269 2.46752014
1.17080914 5.69420114 1.14809914
2.32388134 4.72086480 4.98866641
2.63715610 3.45015878 6.18396173
1.41755018 4.71913909 6.49944961
2.41473736 15.56012594 5.75179310
4.17836793 15.51572878 5.96542367
3.31827619 14.07015509 5.38040191
3.33646148 16.87583592 0.46898879
4.66346497 15.98486718 17.28037544
3.00272954 15.35482884 17.19862205
4.97272945 12.07798388 11.37598155
3.27911956 11.73665718 11.81114820
3.66884412 12.60025162 10.30457483
8.41479658 4.17620542 11.59594601
7.32459234 5.40724086 12.28017404
7.76229003 3.97152729 13.22390305
8.95239063 8.80038377 10.23689121
7.73994604 9.69839981 9.29273374
9.34490510 9.32830269 8.58695133
8.15280293 4.47588496 8.08927090
7.74201899 3.65646345 9.57578215
7.03947443 3.10411712 8.05315051
6.82334008 10.55731580 6.09290488
6.55281501 10.29905591 4.34864883
5.54982231 9.44116670 5.53744292
9.39666489 12.76825430 3.22736241
8.70625044 12.51551347 1.61632442
10.44263018 12.24796311 1.89547785
8.30784396 12.00689162 11.63503474
9.16467306 12.75998111 10.27976799
10.04067847 11.68528462 11.42124473
14.62148387 16.47582236 7.69032333
16.38890220 16.43925657 7.50365965
15.67076272 16.39697976 9.12706357
17.04725272 5.56559903 16.21193917
17.40213860 4.54783649 0.07075012
15.96044171 4.24498570 16.67377893
12.06754244 4.64400210 8.48190337
13.82718894 4.63623535 8.75485812
13.15097929 3.86130127 7.30363194
11.18558247 0.17068687 13.30464218
10.25376089 0.91713697 11.99124672
11.59603019 17.41617105 11.62393103
13.20740190 3.71497343 0.85260174
12.06614471 4.87142373 1.58227558
11.53546881 3.80309287 0.25614579
13.48433974 10.90697052 13.59003573
13.96854292 11.79735694 12.13327692
12.36006954 12.05931254 12.82687479
16.63905719 6.68300008 12.59781214
16.85137362 8.15958566 11.64783879
17.51917071 12.84635857 2.82124948
0.43290601 13.65579471 4.35706323
17.07041149 12.11315607 4.36537438
2.69412259 1.42750174 2.64452125
2.82913133 3.08267713 2.01097945
2.51295858 2.82183925 3.74328627
16.92057481 10.29299622 2.82830948
4.80060470 12.76481520 1.34253716
3.08938058 12.72541234 1.75973290
7.06461868 0.63397316 5.07372968
7.87031736 17.48754058 3.66307518
8.33231663 17.00585005 5.30317988
9.49364922 15.89665204 17.28358699
11.22719827 15.61007910 17.49379810
10.20242832 14.28671426 16.99970974
16.79682166 1.00992492 12.15950998
16.20276495 2.40221219 11.25380258
17.45545513 2.62251813 12.50079929
12.96221538 6.85849857 4.48383291
12.86328142 5.38119949 5.47549739
11.71109494 6.72252763 5.73691170
3.98131082 11.48925552 7.72036129
5.04506779 12.42699673 6.62308465
5.65299295 11.88137494 8.21645219
0.54340268 9.80336109 10.26831606
17.15735551 11.19094490 10.78665056
16.51257342 10.10621846 9.51216051
1.44976959 9.94264545 7.78392059
2.91866800 8.18662838 14.25463414
15.24649759 9.43452283 13.86156039
6.61028483 7.81897564 10.91513427
6.00087761 14.18064523 9.47277888
3.80930721 8.29002207 3.24057842
8.10060581 7.16732237 2.28788573
7.57089415 12.82589419 15.13299149
8.71482391 12.39475918 5.67759209
10.24071132 12.71433934 6.55204884
9.34573352 11.20547817 6.86646889
8.45779001 12.34444788 16.93891966
8.18243759 11.02956228 15.75625822
9.22582715 10.76868241 17.14988655
--------------------------------------------------------------------------------------------------------
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 748492. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 38269. 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 1452
Maximum index for augmentation-charges 1477 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.101
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------