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 20:43:17
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 1.70 158 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 1.89 158 1.95
6 0.222 0.078 0.920- 226 1.49 75 1.66 78 1.72 170 1.97
7 0.006 0.299 0.499- 239 1.49 76 1.66 161 1.89 187 1.90
8 0.237 0.224 0.805- 219 1.49 75 1.65 77 1.67 159 1.91
9 0.159 0.425 0.027- 220 1.51 87 1.67 188 1.85 160 1.88
10 0.216 0.319 0.376- 82 1.65 73 1.66 113 1.67 189 1.85
11 0.094 0.584 0.068- 88 1.64 81 1.72 160 1.87 12 2.21
12 0.146 0.579 0.183- 221 1.49 80 1.64 81 1.73 11 2.21
13 0.096 0.442 0.401- 84 1.65 83 1.66 82 1.66 161 1.87
14 0.284 0.376 0.923- 87 1.68 172 1.90 159 1.91 162 1.92
15 0.263 0.549 0.840- 86 1.67 85 1.68 163 1.86 162 1.90
16 0.046 0.732 0.982- 94 1.64 95 1.65 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 1.68 166 1.90 164 1.93 181 2.00
19 0.225 0.858 0.111- 191 1.87 208 1.88 166 1.91 165 1.92
20 0.018 0.739 0.493- 90 1.63 89 1.63 92 1.64 91 1.66
21 0.205 0.719 0.885- 127 1.64 85 1.65 94 1.66 167 1.87
22 0.021 0.843 0.647- 218 1.49 92 1.67 153 1.68 168 1.95
23 0.220 0.803 0.700- 93 1.72 192 1.87 167 1.90 168 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 1.91 169 1.95
26 0.436 0.187 0.147- 98 1.65 99 1.67 107 1.68 157 1.92
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 1.68 101 1.69 169 1.92
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 1.65 103 1.67 114 1.67 193 1.86
31 0.597 0.195 0.821- 229 1.48 104 1.63 105 1.64 102 1.65
32 0.447 0.334 0.027- 108 1.66 118 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 1.86
34 0.565 0.577 0.232- 230 1.48 110 1.63 111 1.65 109 1.65
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 1.65 115 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 1.88
39 0.350 0.810 0.921- 235 1.48 127 1.65 119 1.66 173 1.87
40 0.444 0.478 0.306- 232 1.50 121 1.64 109 1.67 196 1.86
41 0.404 0.891 0.087- 96 1.64 120 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 1.91
43 0.598 0.682 0.877- 155 1.70 216 1.88 171 1.90 175 1.97
44 0.387 0.872 0.643- 124 1.65 101 1.69 93 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 1.49 136 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 1.62 128 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 1.64 136 1.66 79 1.68 183 1.92
52 0.706 0.121 0.705- 133 1.64 135 1.64 105 1.66 202 1.86
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 1.66 145 1.66 203 1.85 180 1.87
55 0.944 0.421 0.299- 139 1.64 142 1.64 83 1.64 128 1.65
56 0.721 0.571 0.140- 240 1.48 110 1.65 141 1.65 146 1.65
57 0.868 0.581 0.242- 140 1.63 141 1.65 139 1.66 178 1.92
58 0.793 0.416 0.384- 242 1.48 243 1.50 142 1.67 212 1.87
59 0.817 0.307 0.813- 223 1.48 134 1.64 145 1.64 179 1.87
60 0.714 0.568 0.655- 144 1.66 116 1.71 204 1.87 182 1.95
61 0.825 0.446 0.708- 144 1.65 143 1.67 179 1.86 205 1.90
62 0.736 0.701 0.005- 148 1.65 155 1.66 146 1.67 184 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 1.89 174 1.90
65 0.900 0.816 0.225- 149 1.67 147 1.72 206 1.87 181 1.96
66 0.733 0.712 0.514- 246 1.49 152 1.67 150 1.68 182 1.96
67 0.894 0.707 0.883- 244 1.50 151 1.64 95 1.65 184 1.89
68 0.729 0.836 0.649- 238 1.48 152 1.66 125 1.67 154 1.68
69 0.879 0.845 0.766- 151 1.64 154 1.68 153 1.69 183 1.90
70 0.052 0.974 0.061- 1 1.64 18 1.68
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 1.67
74 0.978 0.093 0.498- 47 1.69 5 1.70
75 0.224 0.158 0.870- 8 1.65 6 1.66
76 0.057 0.220 0.489- 5 1.66 7 1.66
77 0.282 0.187 0.729- 30 1.65 8 1.67
78 0.133 0.063 0.959- 1 1.69 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 1.64
81 0.057 0.551 0.153- 11 1.72 12 1.73
82 0.179 0.405 0.373- 10 1.65 13 1.66
83 0.027 0.441 0.336- 55 1.64 13 1.66
84 0.119 0.531 0.419- 391 0.98 13 1.65
85 0.219 0.626 0.874- 21 1.65 15 1.68
86 0.201 0.503 0.786- 392 0.97 15 1.67
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 1.63 17 1.65
90 0.945 0.750 0.437- 20 1.63 63 1.67
91 0.033 0.647 0.508- 214 1.43 20 1.66
92 0.008 0.781 0.576- 20 1.64 22 1.67
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 1.65 67 1.65
96 0.405 0.971 0.038- 24 1.62 41 1.64
97 0.539 0.118 0.364- 25 1.69 27 1.69
98 0.430 0.113 0.090- 24 1.64 26 1.65
99 0.502 0.166 0.212- 26 1.67 27 1.68
100 0.316 0.057 0.492- 2 1.67 28 1.68
101 0.377 0.963 0.613- 28 1.69 44 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 1.65
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 1.68 32 1.71
108 0.469 0.412 0.075- 397 0.97 32 1.66
109 0.532 0.505 0.285- 34 1.65 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 1.65
112 0.380 0.380 0.523- 33 1.68 35 1.69
113 0.264 0.306 0.457- 35 1.65 10 1.67
114 0.304 0.258 0.594- 35 1.66 30 1.67
115 0.568 0.431 0.819- 36 1.69 38 1.70
116 0.639 0.523 0.696- 38 1.69 60 1.71
117 0.496 0.536 0.741- 38 1.65 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 1.66
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 1.72 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 1.65
131 0.814 0.093 0.517- 47 1.67 50 1.67
132 0.892 0.099 0.852- 53 1.64 51 1.64
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 1.66
139 0.902 0.494 0.257- 55 1.64 57 1.66
140 0.913 0.609 0.165- 370 0.99 57 1.63
141 0.778 0.584 0.214- 57 1.65 56 1.65
142 0.884 0.395 0.366- 55 1.64 58 1.67
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 1.64 54 1.66
146 0.717 0.641 0.076- 56 1.65 62 1.67
147 0.867 0.799 0.316- 63 1.68 65 1.72
148 0.744 0.786 0.044- 62 1.65 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 1.64 67 1.64
152 0.751 0.768 0.588- 68 1.66 66 1.67
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 1.44
157 0.340 0.192 0.200- 247 1.10 275 1.10 4 1.92 26 1.92
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- 249 1.11 277 1.11 14 1.91 8 1.91
160 0.098 0.507 0.995- 250 1.10 278 1.10 11 1.87 9 1.88
161 0.063 0.390 0.488- 279 1.11 251 1.11 13 1.87 7 1.89
162 0.307 0.483 0.914- 252 1.10 280 1.11 15 1.90 14 1.92
163 0.342 0.582 0.777- 281 1.10 253 1.10 15 1.86 37 1.87
164 0.011 0.821 0.032- 254 1.11 282 1.11 16 1.89 18 1.93
165 0.319 0.895 0.154- 255 1.10 283 1.11 41 1.89 19 1.92
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 1.90
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 1.92 25 1.95
170 0.309 0.092 0.989- 260 1.11 288 1.11 6 1.97 24 1.99
171 0.625 0.583 0.844- 261 1.10 289 1.10 38 1.88 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- 263 1.10 291 1.10 39 1.87 41 1.88
174 0.656 0.857 0.168- 264 1.10 292 1.11 64 1.90 42 1.91
175 0.578 0.772 0.812- 293 1.11 265 1.11 45 1.97 43 1.97
176 0.776 0.947 0.083- 266 1.11 294 1.11 46 1.89 64 1.89
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- 269 1.10 297 1.10 61 1.86 59 1.87
180 0.655 0.397 0.950- 270 1.10 298 1.10 36 1.86 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- 301 1.11 273 1.11 69 1.90 51 1.92
184 0.829 0.671 0.962- 274 1.11 302 1.11 62 1.88 67 1.89
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- 307 1.10 306 1.10 308 1.10 5 1.89
187 0.967 0.307 0.600- 309 1.10 310 1.11 156 1.44 7 1.90
188 0.110 0.359 0.094- 313 1.10 311 1.10 312 1.10 9 1.85
189 0.137 0.257 0.346- 316 1.09 315 1.09 314 1.10 10 1.85
190 0.188 0.851 0.346- 317 1.10 318 1.10 319 1.10 17 1.85
191 0.215 0.904 0.016- 321 1.09 320 1.10 322 1.10 19 1.87
192 0.227 0.711 0.647- 325 1.10 323 1.10 324 1.10 23 1.87
193 0.429 0.247 0.696- 328 1.09 326 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 1.86
195 0.418 0.228 0.491- 332 1.09 334 1.10 333 1.10 35 1.87
196 0.375 0.559 0.304- 336 1.10 337 1.10 335 1.10 40 1.86
197 0.548 0.735 0.123- 339 1.10 340 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- 346 1.10 344 1.10 345 1.10 47 1.86
200 0.946 0.290 0.972- 348 1.10 347 1.10 349 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- 353 1.10 355 1.10 354 1.10 52 1.86
203 0.705 0.252 0.036- 356 1.10 358 1.10 357 1.10 54 1.85
204 0.749 0.645 0.719- 359 1.09 360 1.10 361 1.10 60 1.87
205 0.923 0.417 0.671- 362 1.11 363 1.11 156 1.44 61 1.90
206 0.981 0.746 0.219- 366 1.09 364 1.10 365 1.11 65 1.87
207 0.131 0.140 0.156- 368 1.10 369 1.10 367 1.10 3 1.86
208 0.232 0.752 0.115- 371 1.10 372 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 1.09 376 1.10 378 1.10 42 1.88
211 0.942 0.121 0.697- 380 1.10 379 1.10 381 1.10 53 1.85
212 0.727 0.371 0.313- 382 1.10 383 1.10 384 1.10 58 1.87
213 0.273 0.698 0.437- 387 1.10 385 1.10 386 1.10 122 1.44
214 0.994 0.604 0.565- 388 1.10 390 1.10 389 1.10 91 1.43
215 0.550 0.681 0.347- 400 1.10 401 1.10 399 1.10 111 1.43
216 0.510 0.657 0.934- 402 1.10 404 1.10 403 1.11 43 1.88
217 0.983 0.084 0.180- 3 1.49
218 0.997 0.919 0.617- 22 1.49
219 0.160 0.247 0.779- 8 1.49
220 0.226 0.458 0.069- 9 1.51
221 0.142 0.638 0.243- 12 1.49
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 1.49
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 1.48
230 0.500 0.600 0.184- 34 1.48
231 0.404 0.433 0.781- 37 1.49
232 0.423 0.419 0.248- 40 1.50
233 0.585 0.988 0.406- 25 1.50
234 0.576 0.003 0.866- 29 1.48
235 0.325 0.884 0.889- 39 1.48
236 0.873 0.234 0.237- 49 1.48
237 0.774 0.094 0.035- 46 1.49
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 1.48
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 1.11
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 1.11
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 1.11
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 1.11
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 1.10
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 1.11
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 1.10
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 1.11
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 1.10
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 1.09
329 0.511 0.502 0.583- 194 1.10
330 0.442 0.553 0.529- 194 1.10
331 0.534 0.533 0.489- 194 1.10
332 0.465 0.256 0.461- 195 1.09
333 0.441 0.209 0.545- 195 1.10
334 0.401 0.178 0.459- 195 1.10
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 1.10
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 1.11
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 1.10
403 0.468 0.629 0.897- 216 1.11
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 = ( 0.0000000000, -0.0439000000, -17.5600000000)
A2 = ( 0.0000000000, 17.5600000000, 0.0439000000)
A3 = ( 17.5600000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
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 0.000000000 0.056947608 0.000000000 0.000000000
0.000000000 17.560000000 0.043900000 0.000000000 0.056947964 -0.000142370
0.000000000 0.043900000 17.560000000 0.000000000 -0.000142370 0.056947964
length of vectors
17.560000000 17.560054875 17.560054875 0.056947608 0.056948142 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)
0.056947608 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.056947964 -0.000142370 0.000000000 1.000000000 0.000000000
0.000000000 -0.000142370 0.056947964 0.000000000 0.000000000 1.000000000
Length of vectors
0.056947608 0.056948142 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 0.000000000 0.056947608 0.000000000 0.000000000
0.000000000 17.560000000 0.043900000 0.000000000 0.056947964 -0.000142370
0.000000000 0.043900000 17.560000000 0.000000000 -0.000142370 0.056947964
length of vectors
17.560000000 17.560054875 17.560054875 0.056947608 0.056948142 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):
0.81788861 0.77643455 17.49658194
4.49914576 1.56581536 7.45626102
0.47551865 2.47505900 2.36364032
5.85823146 3.90645988 5.36895053
0.98921310 2.32559706 8.02963218
3.89295366 1.40276646 16.16622536
0.10860614 5.27870442 8.77109263
4.16198270 3.97202129 14.13856331
2.79067278 7.45589003 0.49566661
3.80098808 5.62177053 6.61289068
1.64914213 10.25036394 1.22594748
2.56724548 10.17488316 3.23481937
1.68465951 7.77152965 7.06344271
4.99575626 6.64246777 16.21997383
4.62643434 9.68019316 14.76711523
0.81002173 12.90427503 17.26973941
3.06564289 14.39088407 7.84807544
0.69019879 15.67753642 1.96924967
3.95658636 15.07653805 1.99443979
0.31857229 12.99508084 8.69521898
3.60610492 12.65989690 15.57972777
0.37341621 14.82406669 11.39129644
3.86783707 14.13283056 12.33496387
7.28906838 1.05616789 0.25757491
9.81039885 1.11623766 7.73430474
7.65576051 3.29187461 2.58402273
9.29321207 1.70072681 4.75907816
6.70649430 0.78651896 9.83264995
10.28461666 1.05177668 16.32108058
6.01817286 3.51573545 11.56723607
10.47935460 3.46792240 14.43247850
7.85753984 5.87196528 0.48358570
8.00912039 7.40115500 8.45760984
9.91458532 10.13975739 4.10697643
5.93234801 5.19494563 9.03988249
10.08039807 6.45679088 15.62876244
7.12550031 8.91941575 12.97632370
10.20770755 9.08742809 13.59422761
6.14334879 14.26307597 16.20650355
7.78871236 8.41506811 5.39184811
7.08831297 15.65276952 1.56274003
9.96654729 14.72565017 1.91681988
10.49680994 12.01295312 15.42329610
6.79355152 15.34010190 11.33078362
9.66977749 13.99253411 12.42587363
13.22810815 0.30587990 0.08068872
15.63898552 1.18911450 8.20299709
15.64615439 6.25887321 0.60867506
16.23201499 4.93187381 3.32965530
12.86154069 2.49139558 9.28859175
15.74677020 0.24626472 15.57488269
12.39678070 2.16113385 12.38950683
15.23236089 2.43650260 13.53012310
12.87635097 5.78809577 16.99404211
16.57142363 7.41370031 5.27618120
12.66104149 10.03422938 2.48356275
15.23733283 10.20692726 4.26703330
13.92003519 7.31633688 6.75711664
14.35397650 5.43045492 14.29538151
12.54193780 10.00714229 11.52083285
14.49362258 7.86822293 12.45036393
12.92515899 12.31519507 0.11664725
15.28550202 12.82403009 6.73671345
13.17477790 14.88051978 2.07049962
15.80574704 14.33347707 3.98558753
12.86895891 12.52677205 9.06452150
15.69768684 12.44512859 15.53823171
12.80156785 14.71386674 11.43988520
15.43675543 14.87481237 13.48747892
0.91885176 17.11054485 1.11346714
5.19061624 2.75760692 6.45915979
0.29911195 2.08154724 0.74894828
4.89649994 5.27387613 5.41911368
17.16633553 1.65302485 8.75479675
3.93537371 2.80902194 15.29143813
0.99725856 3.88330371 8.60196151
4.94634663 3.32119300 12.81099332
2.33149687 1.15118879 16.84680321
17.20008778 0.26760661 16.42644638
3.54480454 9.01689662 3.86953367
0.99498490 9.68127139 2.71184974
3.13523721 7.12916654 6.55946625
0.47935306 7.75823915 5.91638182
2.08855830 9.33619284 7.37525914
3.83733061 11.03441684 15.37722485
3.52259377 8.86078048 13.82707320
3.40400670 6.65288476 16.75840577
0.81225554 11.57592532 0.74088625
1.65740007 13.54295087 7.94198890
16.59754975 13.18758548 7.70636900
0.58238039 11.37947586 8.94601471
0.14561490 13.73207664 10.15311247
5.35783380 14.97394909 12.14509053
2.27378803 12.90530911 16.53811883
17.22735161 12.62595551 16.11914456
7.11816919 17.05632384 0.70547241
9.46919189 2.08798427 6.39955109
7.54990549 1.98803240 1.58529225
8.81832751 2.93110825 3.72506647
5.55591657 1.01764107 8.63396680
6.62747940 16.93465283 10.79829357
10.72674690 2.53740905 15.76723390
6.43217356 2.04220811 10.90148943
10.32383780 5.03877363 14.82967798
11.68878309 3.32426986 13.33554795
8.75329862 1.19199650 16.98711568
8.06407529 4.58846290 1.59050776
8.24137246 7.23690302 1.34145967
9.34607645 8.88664575 5.02629454
11.16870735 9.76606439 3.13243654
10.44232495 11.35203526 5.09325895
6.67516849 6.70294014 9.20787679
4.62989489 5.39559227 8.04190487
5.33519369 4.55342292 10.44831066
9.97677247 7.60966828 14.39922393
11.21273062 9.21302069 12.24332806
8.70150803 9.44599296 13.03546521
8.77839361 6.08934508 16.65123563
7.09509728 13.68765471 14.97373406
8.53500007 15.51037676 2.38336336
7.70985391 7.71012630 6.86785588
4.38470408 13.51028266 8.34243919
6.54272869 8.68379155 11.45894942
6.87227106 14.35759327 10.00131801
11.21061341 14.57910301 11.93563486
8.28170989 15.03068858 12.12801227
4.88359896 13.22689096 16.43859786
16.83880887 6.16652903 4.23139952
17.43229630 3.97230820 2.72884043
15.39859527 5.55654856 2.08364104
14.29860403 1.65748623 9.08623485
15.67038754 1.77135712 14.96511422
12.74004779 2.80479421 10.92176108
15.00449619 4.03717159 13.72096797
13.81251970 1.71893984 13.08769570
14.36545231 17.55704456 16.50196911
11.61204010 0.50817695 17.18230149
14.16307665 6.66104922 17.56763263
15.84102192 8.67997187 4.54264943
16.02862998 10.70855913 2.92745349
13.65886847 10.26845986 3.78060152
15.51580388 6.95667911 6.44147508
14.72972450 8.69760271 13.88388170
13.72239546 8.84879872 11.36526621
13.33867978 5.11394398 15.55025356
12.59292115 11.25149463 1.36568472
15.23075959 14.04200213 5.58547322
13.05831313 13.80296238 0.81011915
14.42601974 14.33310354 3.04605415
14.02736946 12.69354417 7.85347247
15.27254607 13.81090499 14.72826571
13.19311212 13.51813673 10.36304203
16.80303968 14.46424066 12.58221139
14.01349917 14.75333047 12.59855047
11.71932590 12.39112292 16.53891245
16.13810938 6.58778519 10.58682100
5.97738888 3.37545695 3.52294497
2.80929586 1.76344221 8.45026523
5.12483297 5.53355030 14.67426472
1.72091284 8.94261198 17.49629884
1.09815587 6.87463776 8.59201429
5.38304803 8.51645850 16.06823425
6.01001097 10.25081079 13.66106829
0.19493742 14.41894553 0.59136502
5.60391981 15.72207643 2.73642637
2.32846004 15.49103800 2.90472944
3.30102064 13.78689003 14.11996813
2.26374459 15.13460072 11.77888467
8.35461023 0.50766567 8.88261107
5.42594974 1.65611775 17.37659540
10.96969548 10.26612038 14.84116368
6.03357754 5.77626849 0.02824064
7.04979160 14.27385257 0.27979257
11.51520706 15.05779176 2.97917562
10.14354945 13.59375137 14.29589422
13.62561510 16.62782184 1.49351470
11.16506470 1.64511538 8.97206060
15.49414748 11.09277160 5.95174177
13.51294575 6.35758764 12.90801279
11.49470049 7.00738005 16.70239094
16.82448237 15.87980992 3.35538381
12.40049323 10.74320886 9.72159599
15.73424448 16.65936151 14.08185006
14.56087527 11.82065525 16.91706702
7.52497784 4.63036156 5.76641394
0.65160103 1.95326346 6.21042458
16.98048839 5.41615274 10.54163738
1.93970394 6.31072465 1.67381396
2.40789814 4.53037284 6.07881219
3.29552682 14.95030302 6.10452013
3.76985842 15.87788196 0.31848044
3.97957714 12.51905999 11.38870559
7.53041758 4.37495334 12.22692106
8.56046523 8.98742643 9.25257377
7.34034322 4.03380614 8.62518758
6.59036089 9.83621225 5.35655603
9.61737231 12.91697928 2.18362590
9.29267438 12.50891730 11.36373272
15.60866116 16.89201617 8.16416077
16.61219215 5.13032239 17.08173555
12.99604572 4.09690075 8.38651026
11.27006770 0.68912955 12.31064239
12.38438702 4.43295199 0.64620939
13.15684247 11.35975070 12.65706646
16.20392443 7.35540382 11.80328513
17.22090147 13.11257172 3.87732203
2.30104238 2.46376403 2.74043556
4.08031728 13.20468456 2.05087296
8.04144396 0.32784826 4.68807568
10.27707148 15.19755186 0.12290473
16.54352939 2.14717233 12.25253867
12.77461307 6.52137055 5.51124824
4.80050258 12.28379912 7.70634385
17.45305328 10.62704934 9.95185448
9.66186039 11.96982981 6.11687422
8.96191844 11.58274930 16.42665720
17.26032824 1.49014250 3.16205477
17.51402897 16.15871408 10.87574937
2.80275775 4.37127948 13.68587465
3.96709128 8.05370607 1.23659935
2.49516765 11.21450955 4.29702892
4.32596992 12.90111142 3.08064042
15.49710669 6.23128357 14.80230628
3.03408757 15.53053694 8.80867488
4.30921785 0.42699901 6.50885010
4.05268996 0.25660691 15.23208751
10.65085926 1.30795471 4.28501891
16.34717224 7.55942038 0.81077919
9.23509620 2.96094694 13.82181386
8.77155821 10.54218114 3.25885889
7.08801603 7.63814440 13.73164685
7.42308682 7.37426465 4.37675687
10.26526958 17.37528471 7.17904923
10.11272498 0.08237447 15.21415648
5.71188028 15.56798483 15.65430224
15.32826413 4.11165970 4.16344219
13.59010351 1.64757424 0.61170554
12.88410933 16.01276696 10.74474365
16.54014488 5.20487851 7.80610519
13.05463080 8.80249001 1.76403268
9.11469553 6.40191035 8.50201209
13.65185202 6.88280578 8.15085792
13.71443639 8.79755058 6.72196122
15.80181957 11.35500948 14.51017775
15.45175957 1.82641255 6.86842141
11.62887821 13.04390275 8.42443337
5.28086674 4.04521758 2.99161401
3.07142750 2.32847133 9.36694827
4.95241625 6.18173148 13.79471496
2.13363272 9.38432110 16.57612260
0.40031392 7.57850947 9.09311245
6.47694858 8.63450795 15.96720231
6.59167052 10.99524030 14.23053772
17.54529684 15.14012215 17.30346507
5.83884224 15.14568507 3.64480158
2.42542092 16.45987267 3.43456072
3.26961458 14.77259312 14.63302711
2.50139548 15.63521174 10.82052736
8.97986458 17.55848375 9.68570445
5.46854907 2.75963400 17.43253361
12.04803313 10.23408679 14.63081304
5.54146153 6.05556006 0.98192956
6.82363373 13.32712605 0.79220535
11.47427189 14.36751833 3.83570257
11.08258872 14.16833909 14.40175075
14.72634350 16.62483639 1.38011021
10.58923121 2.26273242 9.69505712
16.55029210 10.84010421 6.17508176
12.49318053 6.64664696 13.20863957
11.96608078 7.88798003 16.24208091
17.39306674 16.30589524 4.20669610
12.89518776 9.98409326 9.08376326
14.97998295 17.21156449 13.48766318
15.22611006 11.67872308 0.23757054
5.56369003 2.36262477 3.36925436
2.77054761 0.70414972 8.77778683
6.20017242 5.27899512 14.61997462
0.69022021 8.61024665 17.27856009
1.96873238 6.80410377 9.27041094
5.16371608 8.89560022 17.08600089
5.57849241 10.77524343 12.79748068
16.74710388 14.06483659 0.88789512
5.50876147 16.77458985 3.06160930
2.18298229 14.74048590 3.69040167
2.23278701 13.59605323 13.89016712
2.19762715 15.98134673 12.49864124
7.97971599 17.21024003 8.32150592
5.06590828 1.32369495 0.82449031
10.86649255 9.76454592 15.81844639
5.80302212 4.74544365 17.46123542
8.10771066 14.25295812 17.54329672
11.51049483 16.07910976 3.40279630
9.41889918 14.14320572 14.92493823
13.45113560 17.22306199 2.41614319
11.24995975 0.67201512 9.49395089
14.92235999 10.43739073 6.63274177
13.41091618 5.70154034 12.02511500
11.10404984 7.28732007 0.12293425
16.15227292 16.69147753 3.03479460
11.33921143 10.70809962 9.40847016
16.69452221 16.91419790 13.59722274
14.38277929 10.76932617 16.60681102
7.41072932 5.45506906 6.47536560
8.32387689 3.96506573 6.09061994
7.83854571 5.09092255 4.81931125
17.53676145 2.68219784 5.74409708
1.56588262 1.89057537 5.60938825
0.15353323 0.97295976 6.14439911
16.40084983 4.53120292 10.84872017
0.26670093 5.51540923 11.24912397
2.66858670 5.62404574 2.12632562
1.44079379 6.86538348 2.48466817
1.18505205 5.70003401 1.16234205
2.33569810 4.73917571 5.00048317
2.64579804 3.47223318 6.19260367
1.42935696 4.73896110 6.51125639
2.45365301 15.58063956 5.79070875
4.21718361 15.54118530 6.00423935
3.35347253 14.09198978 5.41559826
3.37867219 16.88545507 0.51119950
4.70345654 16.03982676 17.32036700
3.04113562 15.40542823 17.23702813
5.00295568 12.11893123 11.40620777
3.30848188 11.77445626 11.84051052
3.70036788 12.63526397 10.33609858
8.42528976 4.22625850 11.60643918
7.33815630 5.45628668 12.29373801
7.77226742 4.02401771 13.23388045
8.97444767 8.84841211 10.25894826
7.76424057 9.74104225 9.31702826
9.36828441 9.37319078 8.61033064
8.16404367 4.51651825 8.10051164
7.75120859 3.69978093 9.58497175
7.04727877 3.14186820 8.06095485
6.84977618 10.58967251 6.11934098
6.57860377 10.32637404 4.37443759
5.57346006 9.46894395 5.56108067
9.42864445 12.79989431 3.25934197
8.73759383 12.54139826 1.64766782
10.47331554 12.27888509 1.92616322
8.33791330 12.05682399 11.66510408
9.19663049 12.80867210 10.31172542
10.06995461 11.73901262 11.45052088
14.66276506 16.53170508 7.73160453
16.43010303 16.49909098 7.54486048
15.71185337 16.45907705 9.16815421
17.06127335 5.64878207 16.22595980
17.41361703 4.59154740 0.08222854
15.97115399 4.32659803 16.68449122
12.07922794 4.69540493 8.49358887
13.83886602 4.69271966 8.76653520
13.16071480 3.91246214 7.31336744
11.18607910 0.23191367 13.30513881
10.25611783 0.97275538 11.99360366
11.63964337 17.47432999 11.66754420
13.21677194 3.75014686 0.86197178
12.07839876 4.90557542 1.59452963
11.54504870 3.83259586 0.26572568
13.51169161 10.97472484 13.61738760
13.99812381 11.86268544 12.16285780
12.39029526 12.12235547 12.85710051
16.65586879 6.75613428 12.61462374
16.87187804 8.23088495 11.66834321
17.55139630 12.89729019 2.85347507
0.46704841 13.66785499 4.39120564
17.10080126 12.16682150 4.39576415
2.69770821 1.44085732 2.64810686
2.83685575 3.09479672 2.01870388
2.52002893 2.83749754 3.75035662
16.94641321 10.34243302 2.85414788
4.83254694 12.78025291 1.37447940
3.12121361 12.73761470 1.79156594
7.06624778 0.66432311 5.07535878
7.91408567 17.51648348 3.70684349
8.37488360 17.04004521 5.34574685
9.53345043 15.96369463 17.32338820
11.26629388 15.68197933 17.53289371
10.23820909 14.35480906 17.03549052
16.79945146 1.08232232 12.16213978
16.20887179 2.47086888 11.25990941
17.46212056 2.69742543 12.50746472
12.97944274 6.90215676 4.50106028
12.87681490 5.42708028 5.48903087
11.72797456 6.76618985 5.75379132
4.01005902 11.51858157 7.74910949
5.07616701 12.45624486 6.65418387
5.68273190 11.91612290 8.24619114
0.56791463 9.83045167 10.29282801
17.18544028 11.26087513 10.81473533
16.53794233 10.17134372 9.53752942
1.47463542 9.96579184 7.80878642
2.93915294 8.22961285 14.27511908
15.27017934 9.50735218 13.88524213
6.62987370 7.86283816 10.93472315
6.03636695 14.21941809 9.50826822
3.83005620 8.30769865 3.26132741
8.11857486 7.19333853 2.30585477
7.60300641 12.88273419 15.16510374
8.74586547 12.43081783 5.70863365
10.27256137 12.75640087 6.58389889
9.37380580 11.24607886 6.89454117
8.48870418 12.40801694 16.96983383
8.21006281 11.08947808 15.78388344
9.25280669 10.83468915 17.17686609
--------------------------------------------------------------------------------------------------------
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 748490. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 38267. 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 1481 (set IRDMAX)