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 2024.05.29 23:48:20
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = LK53 VMC-1 Si69C59O88H142 strcuture position only
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 = 4
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: LK53 VMC-1 Si69C59O88H142 strcuture posi
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 0.058 0.078 0.008- 70 2.03 164 2.05 159 2.07 163 2.07
2 0.254 0.079 0.372- 160 1.96 90 2.01 158 2.01 105 2.03
3 0.068 0.262 0.140- 132 1.93 79 1.98 73 1.99 159 2.07
4 0.206 0.268 0.279- 72 1.89 73 1.97 71 2.00 158 2.00
5 0.077 0.078 0.493- 75 1.91 74 1.95 76 1.97 160 1.97
6 0.233 0.092 0.869- 182 1.93 96 2.03 161 2.04 163 2.06
7 0.074 0.228 0.613- 169 1.94 76 1.95 162 2.04 199 2.06
8 0.238 0.263 0.733- 161 2.01 78 2.03 77 2.04 162 2.05
9 0.088 0.406 0.999- 79 1.98 166 1.98 172 2.00 86 2.01
10 0.238 0.436 0.392- 168 1.97 71 2.02 184 2.03 165 2.05
11 0.095 0.592 0.108- 87 1.99 142 2.02 166 2.03 81 2.06
12 0.274 0.577 0.224- 167 2.01 165 2.05 81 2.05 80 2.06
13 0.058 0.504 0.474- 335 1.47 168 1.93 82 1.95 84 1.97
14 0.232 0.425 0.861- 86 1.98 83 2.00 188 2.02 77 2.05
15 0.053 0.631 0.627- 94 1.89 145 1.96 84 2.01 171 2.05
16 0.238 0.587 0.746- 83 1.98 170 2.02 171 2.03 85 2.04
17 0.083 0.765 0.012- 87 1.98 99 1.98 89 2.00 175 2.02
18 0.266 0.756 0.355- 92 1.89 125 1.89 88 1.96 167 2.02
19 0.081 0.919 0.139- 151 1.97 91 1.98 89 2.00 70 2.03
20 0.236 0.917 0.254- 173 1.94 88 1.96 91 1.99 90 2.05
21 0.251 0.755 0.873- 175 2.02 174 2.04 85 2.04 192 2.07
22 0.129 0.931 0.595- 95 1.89 98 1.91 75 1.94 211 1.94
23 0.240 0.936 0.740- 98 1.92 96 1.96 97 1.99 174 2.03
24 0.401 0.064 0.984- 101 1.89 176 1.91 182 1.95 181 1.96
25 0.597 0.087 0.366- 197 1.92 100 1.97 177 2.01 122 2.02
26 0.605 0.249 0.245- 104 1.89 103 1.96 102 1.99 100 2.01
27 0.417 0.095 0.487- 105 1.97 178 1.98 106 2.00 177 2.03
28 0.573 0.092 0.868- 181 1.95 138 2.01 128 2.02 179 2.03
29 0.405 0.245 0.614- 115 1.93 106 1.96 78 2.01 108 2.02
30 0.567 0.272 0.741- 179 1.98 180 2.00 107 2.01 108 2.05
31 0.412 0.434 0.985- 109 1.89 118 1.97 111 1.99 188 2.01
32 0.593 0.413 0.363- 203 1.96 183 2.01 110 2.03 102 2.04
33 0.441 0.587 0.111- 119 1.93 80 2.00 111 2.00 114 2.08
34 0.608 0.579 0.240- 113 2.01 110 2.02 112 2.03 114 2.05
35 0.421 0.396 0.497- 115 1.94 184 1.99 183 2.01 117 2.02
36 0.572 0.413 0.886- 118 1.94 107 1.99 116 1.99 207 2.03
37 0.420 0.544 0.633- 126 1.89 117 1.97 170 2.02 187 2.06
38 0.593 0.582 0.776- 116 1.99 186 2.03 187 2.06 185 2.06
39 0.422 0.753 0.017- 119 1.93 121 1.94 191 2.00 192 2.05
40 0.588 0.741 0.358- 124 1.89 112 1.99 153 2.01 120 2.01
41 0.393 0.913 0.118- 176 1.90 173 1.90 121 1.91 189 1.93
42 0.628 0.914 0.267- 336 1.47 123 1.92 120 1.99 122 2.00
43 0.594 0.771 0.890- 191 2.01 190 2.02 157 2.03 185 2.05
44 0.413 0.929 0.631- 127 1.89 130 1.93 97 2.00 178 2.02
45 0.562 0.936 0.749- 130 2.00 190 2.01 129 2.02 128 2.02
46 0.733 0.081 0.999- 138 2.00 194 2.00 137 2.01 193 2.05
47 0.931 0.084 0.364- 196 1.94 74 1.99 131 2.00 150 2.02
48 0.754 0.256 0.127- 139 1.93 133 1.97 103 1.98 194 2.03
49 0.912 0.242 0.238- 132 1.95 133 1.97 131 2.01 195 2.04
50 0.760 0.168 0.456- 337 1.47 197 1.92 135 1.92 196 1.96
51 0.884 0.099 0.865- 156 1.98 134 2.01 137 2.01 164 2.06
52 0.741 0.253 0.612- 135 1.91 144 1.91 180 2.01 200 2.04
53 0.898 0.263 0.744- 136 1.98 134 2.02 199 2.05 200 2.06
54 0.756 0.405 0.997- 147 1.97 139 1.97 207 2.00 201 2.00
55 0.927 0.437 0.350- 338 1.45 140 1.93 82 1.94 195 2.05
56 0.764 0.589 0.109- 208 1.95 113 2.01 201 2.03 143 2.05
57 0.929 0.581 0.231- 140 1.96 143 1.98 141 2.05 142 2.08
58 0.719 0.420 0.527- 339 1.47 144 1.89 202 1.94 203 1.97
59 0.907 0.406 0.879- 147 1.91 136 1.96 172 2.02 204 2.09
60 0.745 0.590 0.647- 205 1.91 146 1.97 186 2.03 154 2.04
61 0.915 0.604 0.761- 145 2.00 206 2.01 146 2.06 204 2.08
62 0.757 0.769 0.013- 213 1.96 208 1.96 157 1.98 149 1.99
63 0.886 0.743 0.363- 93 1.89 148 1.98 209 2.04 141 2.05
64 0.780 0.922 0.145- 152 1.94 149 1.96 123 1.97 193 2.03
65 0.923 0.909 0.260- 152 1.95 151 1.98 148 2.02 150 2.04
66 0.721 0.740 0.508- 155 1.99 153 1.99 154 2.02 209 2.04
67 0.922 0.775 0.887- 213 1.97 210 2.00 99 2.00 206 2.01
68 0.712 0.906 0.619- 198 1.94 129 1.96 212 1.98 155 2.01
69 0.879 0.937 0.747- 340 1.47 210 1.97 212 1.98 156 2.01
70 0.012 0.987 0.069- 19 2.03 1 2.03
71 0.222 0.319 0.384- 4 2.00 10 2.02
72 0.260 0.326 0.202- 350 1.07 4 1.89
73 0.094 0.257 0.253- 4 1.97 3 1.99
74 0.988 0.136 0.452- 5 1.95 47 1.99
75 0.043 0.981 0.540- 5 1.91 22 1.94
76 0.131 0.137 0.576- 7 1.95 5 1.97
77 0.292 0.358 0.782- 8 2.04 14 2.05
78 0.315 0.197 0.672- 29 2.01 8 2.03
79 0.121 0.357 0.099- 3 1.98 9 1.98
80 0.374 0.523 0.183- 33 2.00 12 2.06
81 0.208 0.625 0.136- 12 2.05 11 2.06
82 0.024 0.494 0.365- 55 1.94 13 1.95
83 0.176 0.516 0.812- 16 1.98 14 2.00
84 0.051 0.613 0.511- 13 1.97 15 2.01
85 0.300 0.669 0.807- 21 2.04 16 2.04
86 0.152 0.359 0.914- 14 1.98 9 2.01
87 0.032 0.686 0.080- 17 1.98 11 1.99
88 0.189 0.823 0.302- 20 1.96 18 1.96
89 0.143 0.842 0.077- 17 2.00 19 2.00
90 0.302 0.980 0.332- 2 2.01 20 2.05
91 0.154 0.982 0.204- 19 1.98 20 1.99
92 0.217 0.711 0.444- 353 1.08 18 1.89
93 0.948 0.801 0.434- 216 1.54 63 1.89
94 0.007 0.730 0.645- 354 1.08 15 1.89
95 0.221 0.939 0.533- 355 1.08 22 1.89
96 0.294 0.019 0.798- 23 1.96 6 2.03
97 0.304 0.892 0.653- 23 1.99 44 2.00
98 0.148 0.980 0.694- 22 1.91 23 1.92
99 0.003 0.826 0.955- 17 1.98 67 2.00
100 0.633 0.137 0.268- 25 1.97 26 2.01
101 0.452 0.122 0.063- 351 1.08 24 1.89
102 0.659 0.329 0.310- 26 1.99 32 2.04
103 0.639 0.265 0.137- 26 1.96 48 1.98
104 0.495 0.262 0.255- 215 1.53 26 1.89
105 0.309 0.128 0.465- 27 1.97 2 2.03
106 0.469 0.161 0.568- 29 1.96 27 2.00
107 0.621 0.363 0.792- 36 1.99 30 2.01
108 0.473 0.316 0.681- 29 2.02 30 2.05
109 0.392 0.370 0.074- 352 1.08 31 1.89
110 0.543 0.492 0.289- 34 2.02 32 2.03
111 0.477 0.525 0.018- 31 1.99 33 2.00
112 0.654 0.653 0.320- 40 1.99 34 2.03
113 0.701 0.529 0.188- 56 2.01 34 2.01
114 0.538 0.639 0.163- 34 2.05 33 2.08
115 0.362 0.304 0.528- 29 1.93 35 1.94
116 0.561 0.528 0.874- 36 1.99 38 1.99
117 0.468 0.447 0.593- 37 1.97 35 2.02
118 0.469 0.371 0.907- 36 1.94 31 1.97
119 0.372 0.668 0.073- 33 1.93 39 1.93
120 0.562 0.819 0.274- 42 1.99 40 2.01
121 0.461 0.828 0.093- 41 1.91 39 1.94
122 0.628 0.973 0.368- 42 2.00 25 2.02
123 0.731 0.878 0.240- 42 1.92 64 1.97
124 0.493 0.696 0.393- 341 1.08 40 1.89
125 0.349 0.819 0.389- 214 1.54 18 1.89
126 0.400 0.612 0.547- 342 1.08 37 1.89
127 0.474 0.838 0.615- 343 1.08 44 1.89
128 0.631 0.021 0.794- 28 2.02 45 2.02
129 0.609 0.874 0.660- 68 1.96 45 2.02
130 0.462 0.986 0.715- 44 1.93 45 2.00
131 0.957 0.136 0.263- 47 2.00 49 2.01
132 0.955 0.273 0.136- 3 1.93 49 1.95
133 0.797 0.235 0.232- 49 1.97 48 1.97
134 0.837 0.198 0.822- 51 2.01 53 2.02
135 0.791 0.165 0.564- 52 1.91 50 1.92
136 0.959 0.347 0.796- 59 1.96 53 1.98
137 0.798 0.035 0.912- 51 2.01 46 2.01
138 0.631 0.126 0.964- 46 2.00 28 2.01
139 0.797 0.355 0.093- 48 1.93 54 1.97
140 0.868 0.494 0.273- 55 1.93 57 1.96
141 0.959 0.659 0.318- 57 2.05 63 2.05
142 0.035 0.535 0.194- 11 2.02 57 2.08
143 0.870 0.632 0.145- 57 1.98 56 2.05
144 0.697 0.311 0.526- 58 1.89 52 1.91
145 0.988 0.555 0.683- 15 1.96 61 2.00
146 0.817 0.654 0.712- 60 1.97 61 2.06
147 0.807 0.361 0.903- 59 1.91 54 1.97
148 0.848 0.821 0.285- 63 1.98 65 2.02
149 0.823 0.837 0.082- 64 1.96 62 1.99
150 0.956 0.969 0.358- 47 2.02 65 2.04
151 0.015 0.858 0.212- 19 1.97 65 1.98
152 0.871 0.977 0.185- 64 1.94 65 1.95
153 0.637 0.796 0.450- 66 1.99 40 2.01
154 0.675 0.655 0.575- 66 2.02 60 2.04
155 0.775 0.815 0.579- 66 1.99 68 2.01
156 0.933 0.037 0.779- 51 1.98 69 2.01
157 0.679 0.828 0.951- 62 1.98 43 2.03
158 0.250 0.160 0.286- 217 1.12 273 1.12 4 2.00 2 2.01
159 0.104 0.161 0.083- 274 1.12 218 1.12 1 2.07 3 2.07
160 0.146 0.053 0.404- 219 1.12 275 1.12 2 1.96 5 1.97
161 0.194 0.191 0.815- 220 1.12 276 1.12 8 2.01 6 2.04
162 0.148 0.306 0.666- 277 1.12 221 1.12 7 2.04 8 2.05
163 0.144 0.040 0.931- 222 1.12 278 1.12 6 2.06 1 2.07
164 0.968 0.129 0.946- 223 1.12 279 1.12 1 2.05 51 2.06
165 0.216 0.496 0.291- 280 1.12 224 1.12 12 2.05 10 2.05
166 0.104 0.520 0.013- 281 1.12 225 1.12 9 1.98 11 2.03
167 0.311 0.668 0.289- 282 1.12 226 1.12 12 2.01 18 2.02
168 0.166 0.471 0.475- 283 1.12 227 1.12 13 1.93 10 1.97
169 0.032 0.280 0.521- 329 1.12 228 1.12 284 1.12 7 1.94
170 0.318 0.522 0.687- 229 1.12 285 1.12 37 2.02 16 2.02
171 0.166 0.639 0.667- 230 1.12 286 1.12 16 2.03 15 2.05
172 0.974 0.394 0.976- 231 1.12 287 1.12 9 2.00 59 2.02
173 0.303 0.875 0.172- 288 1.12 232 1.12 41 1.90 20 1.94
174 0.206 0.845 0.809- 233 1.12 289 1.12 23 2.03 21 2.04
175 0.161 0.714 0.939- 290 1.12 234 1.12 17 2.02 21 2.02
176 0.363 0.968 0.027- 291 1.12 235 1.12 41 1.90 24 1.91
177 0.482 0.098 0.387- 292 1.12 236 1.12 25 2.01 27 2.03
178 0.414 0.986 0.527- 293 1.12 237 1.12 27 1.98 44 2.02
179 0.532 0.192 0.818- 294 1.12 238 1.12 30 1.98 28 2.03
180 0.648 0.219 0.675- 239 1.12 295 1.12 30 2.00 52 2.01
181 0.478 0.039 0.902- 296 1.12 240 1.12 28 1.95 24 1.96
182 0.312 0.124 0.943- 241 1.12 297 1.12 6 1.93 24 1.95
183 0.508 0.361 0.425- 298 1.12 242 1.12 32 2.01 35 2.01
184 0.347 0.460 0.434- 243 1.12 299 1.12 35 1.99 10 2.03
185 0.636 0.689 0.812- 244 1.12 300 1.12 43 2.05 38 2.06
186 0.676 0.523 0.717- 245 1.12 301 1.12 38 2.03 60 2.03
187 0.495 0.602 0.709- 302 1.12 246 1.12 38 2.06 37 2.06
188 0.309 0.468 0.940- 247 1.12 303 1.12 31 2.01 14 2.02
189 0.448 0.985 0.186- 304 1.12 330 1.12 248 1.12 41 1.93
190 0.536 0.857 0.832- 249 1.12 305 1.12 45 2.01 43 2.02
191 0.516 0.717 0.959- 250 1.11 306 1.12 39 2.00 43 2.01
192 0.338 0.799 0.944- 251 1.12 307 1.12 39 2.05 21 2.07
193 0.712 0.996 0.081- 308 1.12 252 1.12 64 2.03 46 2.05
194 0.788 0.170 0.052- 309 1.12 253 1.12 46 2.00 48 2.03
195 0.948 0.322 0.320- 254 1.12 310 1.12 49 2.04 55 2.05
196 0.820 0.096 0.389- 255 1.12 311 1.12 47 1.94 50 1.96
197 0.652 0.139 0.449- 256 1.12 312 1.12 50 1.92 25 1.92
198 0.695 0.979 0.534- 313 1.12 331 1.12 257 1.12 68 1.94
199 0.979 0.199 0.682- 258 1.12 314 1.12 53 2.05 7 2.06
200 0.820 0.320 0.671- 259 1.12 315 1.12 52 2.04 53 2.06
201 0.780 0.519 0.014- 260 1.12 316 1.12 54 2.00 56 2.03
202 0.831 0.435 0.515- 332 1.12 261 1.12 317 1.12 58 1.94
203 0.662 0.466 0.438- 318 1.12 262 1.12 32 1.96 58 1.97
204 0.890 0.523 0.849- 263 1.12 319 1.12 61 2.08 59 2.09
205 0.809 0.524 0.583- 333 1.11 264 1.11 320 1.11 60 1.91
206 0.967 0.696 0.812- 321 1.12 265 1.12 61 2.01 67 2.01
207 0.641 0.392 0.980- 322 1.12 266 1.12 54 2.00 36 2.03
208 0.709 0.683 0.073- 267 1.12 323 1.12 56 1.95 62 1.96
209 0.797 0.697 0.427- 268 1.12 324 1.12 63 2.04 66 2.04
210 0.866 0.863 0.835- 325 1.12 269 1.12 69 1.97 67 2.00
211 0.104 0.822 0.611- 326 1.12 270 1.12 334 1.12 22 1.94
212 0.774 0.959 0.702- 271 1.12 327 1.12 68 1.98 69 1.98
213 0.838 0.723 0.946- 272 1.12 328 1.12 62 1.96 67 1.97
214 0.358 0.811 0.479- 344 1.12 346 1.12 345 1.12 125 1.54
215 0.458 0.265 0.174- 348 1.12 349 1.12 347 1.12 104 1.53
216 0.982 0.744 0.496- 358 1.12 356 1.12 357 1.12 93 1.54
217 0.289 0.190 0.329- 158 1.12
218 0.092 0.199 0.030- 159 1.12
219 0.139 0.118 0.394- 160 1.12
220 0.193 0.150 0.764- 161 1.12
221 0.174 0.343 0.619- 162 1.12
222 0.107 0.073 0.888- 163 1.12
223 0.934 0.085 0.981- 164 1.12
224 0.266 0.459 0.270- 165 1.12
225 0.040 0.516 0.026- 166 1.12
226 0.285 0.632 0.337- 167 1.12
227 0.138 0.414 0.459- 168 1.12
228 0.970 0.262 0.512- 169 1.12
229 0.354 0.540 0.739- 170 1.12
230 0.172 0.582 0.637- 171 1.12
231 0.981 0.458 0.965- 172 1.12
232 0.346 0.874 0.222- 173 1.12
233 0.234 0.811 0.761- 174 1.12
234 0.127 0.750 0.895- 175 1.12
235 0.342 0.010 0.073- 176 1.12
236 0.504 0.153 0.416- 177 1.12
237 0.356 0.006 0.549- 178 1.12
238 0.581 0.219 0.853- 179 1.12
239 0.686 0.241 0.723- 180 1.12
240 0.451 0.093 0.876- 181 1.12
241 0.281 0.079 0.979- 182 1.12
242 0.471 0.393 0.381- 183 1.12
243 0.362 0.414 0.390- 184 1.12
244 0.582 0.709 0.780- 185 1.12
245 0.715 0.491 0.760- 186 1.12
246 0.470 0.557 0.750- 187 1.12
247 0.288 0.417 0.974- 188 1.12
248 0.405 0.025 0.215- 189 1.12
249 0.546 0.816 0.782- 190 1.12
250 0.478 0.730 0.909- 191 1.11
251 0.299 0.775 0.991- 192 1.12
252 0.743 0.040 0.119- 193 1.12
253 0.747 0.204 0.014- 194 1.12
254 0.972 0.351 0.266- 195 1.12
255 0.832 0.154 0.359- 196 1.12
256 0.679 0.079 0.453- 197 1.12
257 0.644 0.959 0.497- 198 1.12
258 0.018 0.226 0.727- 199 1.12
259 0.855 0.353 0.627- 200 1.12
260 0.714 0.522 0.014- 201 1.12
261 0.857 0.448 0.574- 202 1.12
262 0.612 0.453 0.477- 203 1.12
263 0.852 0.497 0.802- 204 1.12
264 0.862 0.536 0.547- 205 1.11
265 0.959 0.658 0.864- 206 1.12
266 0.662 0.344 0.941- 207 1.12
267 0.749 0.709 0.119- 208 1.12
268 0.763 0.737 0.388- 209 1.12
269 0.861 0.820 0.786- 210 1.12
270 0.144 0.784 0.575- 211 1.12
271 0.811 0.973 0.650- 212 1.12
272 0.875 0.745 0.995- 213 1.12
273 0.186 0.145 0.289- 158 1.12
274 0.060 0.135 0.123- 159 1.12
275 0.179 0.022 0.451- 160 1.12
276 0.245 0.216 0.848- 161 1.12
277 0.111 0.345 0.704- 162 1.12
278 0.181 0.063 0.980- 163 1.12
279 0.008 0.116 0.895- 164 1.12
280 0.216 0.546 0.333- 165 1.12
281 0.156 0.499 0.047- 166 1.12
282 0.278 0.701 0.243- 167 1.12
283 0.172 0.527 0.441- 168 1.12
284 0.035 0.345 0.529- 169 1.12
285 0.295 0.558 0.637- 170 1.12
286 0.134 0.652 0.722- 171 1.12
287 0.997 0.343 0.942- 172 1.12
288 0.276 0.926 0.140- 173 1.12
289 0.237 0.881 0.855- 174 1.12
290 0.201 0.733 0.986- 175 1.12
291 0.422 0.948 0.008- 176 1.12
292 0.490 0.035 0.402- 177 1.12
293 0.473 0.003 0.549- 178 1.12
294 0.537 0.155 0.765- 179 1.12
295 0.616 0.253 0.628- 180 1.12
296 0.515 0.029 0.955- 181 1.12
297 0.349 0.119 0.889- 182 1.12
298 0.544 0.386 0.474- 183 1.12
299 0.314 0.457 0.491- 184 1.12
300 0.643 0.656 0.868- 185 1.12
301 0.646 0.478 0.679- 186 1.12
302 0.538 0.590 0.660- 187 1.12
303 0.346 0.470 0.885- 188 1.12
304 0.482 0.952 0.232- 189 1.12
305 0.580 0.893 0.865- 190 1.12
306 0.545 0.757 0.003- 191 1.12
307 0.375 0.768 0.900- 192 1.12
308 0.735 0.959 0.033- 193 1.12
309 0.776 0.133 0.105- 194 1.12
310 0.884 0.318 0.336- 195 1.12
311 0.840 0.074 0.447- 196 1.12
312 0.654 0.186 0.403- 197 1.12
313 0.683 0.039 0.558- 198 1.12
314 0.947 0.227 0.632- 199 1.12
315 0.787 0.363 0.708- 200 1.12
316 0.822 0.492 0.056- 201 1.12
317 0.841 0.486 0.475- 202 1.12
318 0.706 0.428 0.406- 203 1.12
319 0.955 0.522 0.851- 204 1.12
320 0.851 0.535 0.631- 205 1.11
321 0.925 0.727 0.772- 206 1.12
322 0.646 0.457 0.975- 207 1.12
323 0.718 0.653 0.015- 208 1.12
324 0.840 0.710 0.475- 209 1.12
325 0.920 0.895 0.855- 210 1.12
326 0.042 0.811 0.594- 211 1.12
327 0.761 0.901 0.732- 212 1.12
328 0.802 0.755 0.900- 213 1.12
329 0.068 0.263 0.469- 169 1.12
330 0.490 0.021 0.150- 189 1.12
331 0.749 0.982 0.496- 198 1.12
332 0.858 0.381 0.490- 202 1.12
333 0.782 0.562 0.537- 205 1.11
334 0.112 0.807 0.675- 211 1.12
335 0.011 0.453 0.524- 13 1.47
336 0.598 0.965 0.204- 42 1.47
337 0.770 0.248 0.427- 50 1.47
338 0.884 0.437 0.423- 55 1.45
339 0.692 0.455 0.601- 58 1.47
340 0.926 0.899 0.687- 69 1.47
341 0.481 0.644 0.359- 124 1.08
342 0.453 0.642 0.532- 126 1.08
343 0.527 0.854 0.583- 127 1.08
344 0.369 0.870 0.505- 214 1.12
345 0.303 0.785 0.504- 214 1.12
346 0.409 0.772 0.492- 214 1.12
347 0.402 0.299 0.177- 215 1.12
348 0.499 0.293 0.132- 215 1.12
349 0.444 0.204 0.153- 215 1.12
350 0.235 0.315 0.145- 72 1.07
351 0.511 0.103 0.068- 101 1.08
352 0.439 0.378 0.116- 109 1.08
353 0.172 0.750 0.465- 92 1.08
354 0.946 0.723 0.658- 94 1.08
355 0.245 0.881 0.525- 95 1.08
356 0.947 0.748 0.551- 216 1.12
357 0.979 0.683 0.473- 216 1.12
358 0.045 0.760 0.508- 216 1.12
LATTYP: Found a simple cubic cell.
ALAT = 17.0700000000
Lattice vectors:
A1 = ( 17.0700000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.0700000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.0700000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 4973.9402
direct lattice vectors reciprocal lattice vectors
17.070000000 0.000000000 0.000000000 0.058582308 0.000000000 0.000000000
0.000000000 17.070000000 0.000000000 0.000000000 0.058582308 0.000000000
0.000000000 0.000000000 17.070000000 0.000000000 0.000000000 0.058582308
length of vectors
17.070000000 17.070000000 17.070000000 0.058582308 0.058582308 0.058582308
position of ions in fractional coordinates (direct lattice)
0.058039350 0.077957310 0.007804970
0.253634070 0.079354600 0.371867540
0.067547470 0.262197630 0.139594060
0.206341720 0.268227310 0.279194960
0.076841310 0.077503720 0.493181990
0.233167630 0.091968950 0.869156620
0.073597270 0.227925840 0.612923900
0.237617260 0.263402560 0.733084170
0.087980540 0.406136730 0.999462820
0.238459050 0.435898370 0.392182660
0.095274290 0.591592370 0.108087530
0.274156960 0.576947670 0.224104370
0.058013630 0.504020060 0.474002930
0.231871560 0.424883570 0.861005390
0.053199020 0.631302930 0.627043990
0.238119230 0.586972750 0.745894590
0.083123330 0.764873670 0.012025700
0.265515920 0.755531560 0.354888640
0.080542550 0.919183850 0.138965720
0.236041680 0.916549590 0.253927380
0.250704970 0.755135530 0.873458670
0.128949060 0.931300380 0.594639510
0.240337200 0.935837110 0.740225550
0.401123670 0.063984810 0.983554760
0.597359690 0.087046010 0.365753950
0.604871150 0.248706270 0.245321990
0.417454630 0.094519460 0.486806850
0.572704790 0.092284970 0.867941930
0.405216870 0.245303820 0.613777820
0.566774150 0.272020650 0.741422500
0.411649240 0.434233220 0.985182460
0.593193970 0.413475440 0.362689000
0.440739040 0.586925700 0.111067570
0.607989870 0.578514610 0.239509350
0.421366510 0.395644130 0.496582430
0.572074620 0.412737260 0.885606830
0.420159190 0.544146050 0.633035780
0.592812420 0.582448210 0.776466410
0.421511670 0.753190830 0.017413260
0.588404880 0.740890680 0.358198140
0.393056650 0.913025760 0.118483040
0.627825330 0.914115830 0.266932350
0.594142230 0.771146090 0.889702310
0.412731380 0.928544610 0.630593430
0.561829110 0.935968760 0.749452520
0.733174110 0.081053430 0.999088520
0.930739820 0.084479340 0.364233150
0.754025120 0.256009540 0.126959060
0.912116710 0.242018990 0.237946750
0.760224780 0.167673320 0.456056590
0.884179820 0.099004330 0.864639850
0.740689540 0.253321150 0.611800160
0.897839330 0.262607540 0.743625100
0.756008020 0.404951230 0.997215450
0.927494950 0.436819600 0.350007120
0.763826970 0.589276110 0.108527320
0.928973720 0.581245030 0.231257800
0.718999730 0.419518950 0.526927840
0.906973290 0.406137340 0.879491620
0.745357760 0.590095870 0.647177740
0.915133780 0.603561700 0.760723850
0.756642260 0.768926160 0.013432260
0.886462290 0.743438590 0.362506070
0.779704840 0.922120920 0.145183070
0.923354300 0.909279610 0.259867330
0.721108010 0.740113890 0.508053710
0.922161060 0.775029940 0.886699930
0.711887070 0.906099290 0.619420990
0.878639770 0.937253340 0.747265160
0.011978230 0.986824690 0.069314570
0.221647490 0.318809440 0.383505780
0.260230160 0.326355850 0.201517440
0.094368790 0.257067970 0.252719180
0.987766460 0.135725380 0.452134870
0.043065490 0.981438860 0.540061640
0.131468770 0.136757640 0.575769760
0.291974720 0.357946040 0.781638020
0.314818900 0.196753830 0.671869550
0.120741060 0.356909500 0.099339080
0.374131900 0.523452630 0.183248480
0.207931020 0.624745890 0.135801090
0.024430190 0.494258680 0.365071280
0.175859720 0.515556340 0.812492400
0.051228230 0.613406720 0.510800160
0.300487080 0.668607140 0.807389340
0.152477380 0.358558350 0.913519460
0.032302960 0.685553170 0.079503530
0.189182570 0.823050730 0.301541390
0.142806100 0.842100850 0.076609010
0.301913840 0.979761470 0.332334790
0.153665370 0.981812860 0.203520700
0.216771430 0.710682840 0.443613970
0.948227400 0.800614200 0.434317160
0.006821880 0.730234020 0.644700310
0.220946440 0.938546220 0.533445840
0.294487920 0.019235480 0.797502920
0.304063190 0.891513280 0.653252850
0.147784480 0.979897720 0.693844080
0.002840630 0.826269180 0.954592150
0.633347120 0.136758510 0.267835950
0.451595710 0.122450860 0.063006610
0.659185560 0.328997780 0.310371970
0.638800170 0.264941940 0.136544810
0.495287400 0.261510200 0.255199080
0.309233740 0.128101550 0.464678650
0.469283550 0.161289360 0.568139090
0.620816190 0.363235800 0.792272020
0.472503230 0.315586210 0.681185310
0.392076270 0.370493400 0.073647870
0.543212580 0.492297770 0.288741990
0.476893610 0.524756920 0.018270100
0.654495810 0.653240080 0.319593840
0.701350220 0.528571590 0.187740230
0.537658470 0.639033160 0.163367780
0.361643190 0.304471020 0.528068930
0.560864070 0.528013370 0.874496540
0.468094750 0.446943460 0.592685410
0.468559080 0.371414600 0.906523570
0.371932170 0.668026920 0.073168800
0.561604230 0.818589750 0.273953200
0.461307680 0.828410850 0.092973850
0.628161510 0.972606630 0.368378740
0.730768130 0.877833420 0.239585480
0.492792640 0.696461910 0.392524950
0.349435680 0.818999280 0.389392540
0.400221780 0.611562200 0.547453310
0.474391350 0.838075940 0.614941120
0.631150990 0.021067220 0.793845470
0.609170630 0.874215550 0.660383240
0.462118030 0.986224970 0.714662660
0.957438750 0.135979200 0.262568240
0.954855830 0.272642790 0.136429600
0.797213820 0.234661670 0.231895550
0.837114860 0.197717450 0.821524960
0.790615550 0.165012840 0.564208940
0.958597550 0.346835770 0.795642850
0.797607730 0.034869880 0.911972250
0.631325380 0.126425550 0.963837710
0.797240210 0.354785300 0.092857930
0.867949800 0.493629130 0.272691540
0.958532990 0.658961700 0.317506470
0.035340700 0.535361850 0.193595620
0.870035570 0.631859960 0.145262320
0.697367590 0.310857370 0.525837190
0.988336490 0.554885000 0.682835380
0.816833580 0.653801520 0.712001680
0.807035090 0.361178990 0.903308320
0.848433490 0.820980490 0.284835870
0.822529610 0.836735060 0.081509500
0.955853100 0.968747870 0.358233140
0.015266230 0.858041930 0.211538300
0.870515110 0.977302120 0.185006750
0.637139140 0.796319800 0.449841980
0.674566770 0.654834960 0.575479730
0.774714370 0.814882290 0.579219100
0.932762130 0.036883610 0.779251350
0.678780430 0.828323410 0.951165270
0.250422570 0.159593960 0.286043100
0.104015620 0.161358320 0.082686680
0.146232620 0.053484250 0.403889590
0.193847710 0.190980160 0.815287390
0.147532510 0.305865310 0.665842340
0.143878880 0.039975110 0.931043300
0.968157850 0.128774410 0.946057550
0.215786410 0.496118200 0.290642790
0.104207840 0.520380770 0.013397650
0.310759660 0.668174860 0.289206760
0.166474610 0.471177340 0.475023780
0.032228710 0.279752440 0.520952380
0.317515880 0.521980890 0.687067920
0.166361900 0.639448190 0.667022340
0.973957250 0.393768020 0.976194630
0.302740450 0.875082950 0.171937920
0.205739800 0.845127940 0.809212120
0.160634460 0.713907710 0.938505560
0.362525520 0.968175070 0.026680590
0.482306070 0.098424140 0.387013980
0.414099590 0.985605290 0.526973920
0.531813220 0.192211950 0.818043390
0.647537490 0.219278820 0.674790590
0.477648050 0.038914820 0.902086340
0.312443730 0.123999520 0.943208480
0.508016400 0.361089040 0.424651810
0.346809340 0.460147540 0.434019060
0.635647380 0.689337730 0.812244660
0.676293220 0.522624140 0.716971500
0.495033820 0.601584670 0.708706860
0.308856350 0.468488900 0.939554050
0.448283920 0.985386630 0.185989990
0.536100660 0.856570020 0.832444070
0.516420150 0.717104360 0.959453140
0.338464500 0.799251930 0.944299530
0.711871270 0.996208180 0.081322870
0.787946200 0.170113390 0.052078200
0.947556320 0.322152590 0.319519630
0.820129580 0.096257090 0.388537190
0.651960850 0.138962070 0.449177690
0.695128290 0.979135160 0.533618100
0.979173950 0.199254220 0.682275910
0.820158240 0.319514460 0.671231000
0.779590670 0.518721870 0.013976510
0.830629350 0.435286370 0.515086920
0.662492170 0.465980760 0.437930690
0.889564890 0.523267080 0.848894330
0.808744820 0.524494410 0.582735290
0.967015100 0.696108760 0.811613180
0.640676150 0.392264420 0.980335330
0.709009900 0.682932910 0.073181460
0.797429080 0.696751430 0.426646470
0.865735800 0.863476020 0.834806730
0.103818350 0.821687360 0.611316100
0.773675830 0.958858640 0.702320070
0.837724620 0.723383210 0.945799170
0.358291470 0.811056220 0.478601630
0.457666070 0.264819690 0.173709410
0.982059060 0.744127200 0.495815770
0.288839440 0.190355930 0.329168100
0.092372660 0.199421340 0.030358660
0.138989280 0.117983180 0.394457410
0.193213140 0.150103510 0.763992850
0.174143190 0.343207510 0.618758420
0.106998390 0.072606970 0.887917200
0.934166700 0.085051320 0.980932350
0.265808220 0.458606830 0.270014350
0.039799300 0.515625770 0.025565130
0.284917780 0.631673630 0.337387970
0.137924210 0.414033260 0.459262690
0.969848580 0.261610990 0.511903990
0.353689640 0.539993160 0.738674350
0.172048250 0.581846640 0.636614220
0.981026770 0.457981710 0.965378680
0.345682760 0.874233860 0.221703980
0.233742410 0.810974410 0.760725830
0.126575320 0.749853340 0.895084570
0.341663920 0.010292510 0.072515870
0.504491190 0.152770260 0.416498970
0.355586870 0.006261610 0.548716730
0.580765100 0.218564030 0.853206170
0.685789460 0.241471350 0.723195200
0.451040800 0.092955280 0.876106670
0.280522130 0.079373280 0.979275180
0.470554030 0.392835130 0.380737740
0.361905000 0.414333880 0.389583430
0.582048010 0.708889200 0.780207670
0.714501810 0.491093210 0.760142310
0.470429800 0.557115650 0.750357110
0.287888900 0.416628700 0.973702010
0.405091070 0.025213920 0.215351640
0.546123370 0.815752090 0.782160270
0.477520600 0.730036790 0.908599830
0.299188230 0.774564410 0.990644000
0.743121990 0.040114320 0.119069580
0.746816430 0.203618390 0.013503540
0.972307630 0.350915360 0.266006890
0.831806510 0.153513700 0.358874440
0.679255440 0.079441360 0.453339420
0.643985210 0.959137190 0.497416450
0.018194840 0.226387220 0.727381330
0.855186980 0.352807330 0.626946300
0.714125650 0.521743290 0.013806220
0.857481780 0.447969820 0.573610510
0.611710180 0.453357520 0.477444190
0.851623370 0.496809040 0.802400800
0.862218480 0.535866780 0.547171970
0.958884460 0.657859210 0.864295900
0.661930360 0.343950050 0.941267570
0.748664850 0.708771320 0.118542590
0.762994900 0.737441720 0.388420510
0.861283880 0.820036170 0.785786310
0.143585680 0.784140600 0.574935400
0.810880380 0.972839970 0.650065080
0.874973050 0.744798950 0.995253510
0.186324650 0.144847340 0.288827250
0.059749350 0.134635900 0.123198580
0.179170940 0.022485060 0.451478080
0.244945290 0.215813970 0.848287580
0.111198630 0.344952420 0.704073390
0.180806660 0.062955110 0.980237970
0.008352710 0.116451400 0.895451030
0.216271790 0.546078200 0.332933980
0.156022500 0.498533230 0.046919550
0.278460270 0.700714600 0.242621230
0.172458530 0.526850540 0.441243780
0.035060270 0.344799980 0.529417870
0.295053410 0.558355000 0.637039070
0.133734480 0.652219650 0.722467170
0.996691150 0.342611450 0.941751420
0.276196950 0.925602050 0.139845810
0.236996520 0.880507980 0.854855180
0.201109200 0.732774710 0.986445180
0.421979510 0.948473260 0.008025850
0.489951210 0.035163360 0.402181360
0.473194310 0.003403190 0.549376270
0.536846190 0.154660420 0.764620260
0.616239820 0.253377050 0.628105130
0.514725580 0.029454140 0.955084280
0.348713270 0.119062500 0.888658470
0.543541450 0.386324190 0.473683800
0.313645980 0.456995140 0.490604640
0.642536890 0.655588490 0.868312360
0.646482100 0.477720430 0.679234600
0.537841440 0.589882570 0.660498120
0.346137470 0.470047550 0.885334120
0.481536950 0.951912220 0.231546690
0.579708040 0.893118320 0.865301620
0.544565580 0.757494990 0.003094630
0.375355460 0.767573790 0.900115690
0.735034990 0.958700090 0.032983740
0.775658950 0.133377120 0.104953020
0.883865230 0.317776940 0.335800180
0.840356510 0.073836510 0.446901580
0.654486340 0.185718870 0.403106360
0.682658120 0.038876050 0.557744170
0.947183500 0.226717810 0.631894970
0.786998180 0.362937120 0.707595260
0.821891550 0.491572870 0.056246880
0.841097870 0.485820750 0.474526610
0.705557490 0.427900650 0.406418690
0.955245620 0.521565320 0.850749580
0.851063320 0.535462220 0.631143140
0.924539970 0.726890880 0.772219870
0.645931260 0.457414270 0.975453250
0.718066430 0.652928100 0.015402280
0.839784490 0.710263380 0.475060700
0.919803320 0.894919270 0.854618480
0.041570450 0.810638230 0.594015130
0.761345450 0.901414140 0.732017010
0.802030970 0.754862360 0.900428190
0.067826350 0.262909940 0.468527480
0.490104570 0.021154540 0.150226060
0.748852720 0.981533770 0.495938690
0.857642720 0.380899750 0.490356660
0.782282100 0.561861270 0.536510530
0.111770760 0.806561170 0.674873620
0.010692830 0.452883090 0.524351620
0.598391650 0.965274700 0.204411620
0.769578430 0.248153650 0.426958780
0.884275030 0.437163670 0.423458600
0.691957670 0.454643680 0.600639350
0.926309270 0.898725370 0.686613700
0.480841460 0.643877700 0.359138630
0.453373690 0.642125480 0.532015140
0.526660770 0.853832750 0.582622210
0.368724000 0.870119950 0.504992440
0.303330780 0.785294170 0.503771780
0.408986430 0.771686980 0.492265930
0.402050720 0.299492110 0.176993640
0.498995210 0.293480730 0.131790770
0.444316400 0.203916220 0.153380760
0.234992020 0.314764600 0.145022160
0.511479670 0.102861570 0.068409510
0.438542180 0.378297570 0.115855830
0.171826110 0.749685030 0.464793700
0.945507140 0.722579110 0.657715370
0.245231690 0.880771500 0.525154160
0.947086780 0.748406280 0.551197590
0.979133720 0.682683010 0.472904810
0.044513630 0.759881740 0.508079500
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
----------------------------------------------------------------------------------------
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)
0.058582308 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058582308 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058582308 0.000000000 0.000000000 1.000000000
Length of vectors
0.058582308 0.058582308 0.058582308
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= 772
number of dos NEDOS = 301 number of ions NIONS = 358
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1363 max aug-charges IRDMAX= 4183
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 69 88 59 142
NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.36, 16.36, 16.36 a.u.
SYSTEM = LK53 VMC-1 Si69C59O88H142 strcuture posi
POSCAR = LK53 VMC-1 Si69C59O88H142 strcuture posi
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. 27.84 27.84 27.84*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= -0.666E-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 = 1182.0000 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 = 0.32E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.89 93.76
Fermi-wavevector in a.u.,A,eV,Ry = 1.014021 1.916223 13.990047 1.028239
Thomas-Fermi vector in A = 2.147225
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 181
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 : 4973.94
direct lattice vectors reciprocal lattice vectors
17.070000000 0.000000000 0.000000000 0.058582308 0.000000000 0.000000000
0.000000000 17.070000000 0.000000000 0.000000000 0.058582308 0.000000000
0.000000000 0.000000000 17.070000000 0.000000000 0.000000000 0.058582308
length of vectors
17.070000000 17.070000000 17.070000000 0.058582308 0.058582308 0.058582308
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)
0.05803935 0.07795731 0.00780497
0.25363407 0.07935460 0.37186754
0.06754747 0.26219763 0.13959406
0.20634172 0.26822731 0.27919496
0.07684131 0.07750372 0.49318199
0.23316763 0.09196895 0.86915662
0.07359727 0.22792584 0.61292390
0.23761726 0.26340256 0.73308417
0.08798054 0.40613673 0.99946282
0.23845905 0.43589837 0.39218266
0.09527429 0.59159237 0.10808753
0.27415696 0.57694767 0.22410437
0.05801363 0.50402006 0.47400293
0.23187156 0.42488357 0.86100539
0.05319902 0.63130293 0.62704399
0.23811923 0.58697275 0.74589459
0.08312333 0.76487367 0.01202570
0.26551592 0.75553156 0.35488864
0.08054255 0.91918385 0.13896572
0.23604168 0.91654959 0.25392738
0.25070497 0.75513553 0.87345867
0.12894906 0.93130038 0.59463951
0.24033720 0.93583711 0.74022555
0.40112367 0.06398481 0.98355476
0.59735969 0.08704601 0.36575395
0.60487115 0.24870627 0.24532199
0.41745463 0.09451946 0.48680685
0.57270479 0.09228497 0.86794193
0.40521687 0.24530382 0.61377782
0.56677415 0.27202065 0.74142250
0.41164924 0.43423322 0.98518246
0.59319397 0.41347544 0.36268900
0.44073904 0.58692570 0.11106757
0.60798987 0.57851461 0.23950935
0.42136651 0.39564413 0.49658243
0.57207462 0.41273726 0.88560683
0.42015919 0.54414605 0.63303578
0.59281242 0.58244821 0.77646641
0.42151167 0.75319083 0.01741326
0.58840488 0.74089068 0.35819814
0.39305665 0.91302576 0.11848304
0.62782533 0.91411583 0.26693235
0.59414223 0.77114609 0.88970231
0.41273138 0.92854461 0.63059343
0.56182911 0.93596876 0.74945252
0.73317411 0.08105343 0.99908852
0.93073982 0.08447934 0.36423315
0.75402512 0.25600954 0.12695906
0.91211671 0.24201899 0.23794675
0.76022478 0.16767332 0.45605659
0.88417982 0.09900433 0.86463985
0.74068954 0.25332115 0.61180016
0.89783933 0.26260754 0.74362510
0.75600802 0.40495123 0.99721545
0.92749495 0.43681960 0.35000712
0.76382697 0.58927611 0.10852732
0.92897372 0.58124503 0.23125780
0.71899973 0.41951895 0.52692784
0.90697329 0.40613734 0.87949162
0.74535776 0.59009587 0.64717774
0.91513378 0.60356170 0.76072385
0.75664226 0.76892616 0.01343226
0.88646229 0.74343859 0.36250607
0.77970484 0.92212092 0.14518307
0.92335430 0.90927961 0.25986733
0.72110801 0.74011389 0.50805371
0.92216106 0.77502994 0.88669993
0.71188707 0.90609929 0.61942099
0.87863977 0.93725334 0.74726516
0.01197823 0.98682469 0.06931457
0.22164749 0.31880944 0.38350578
0.26023016 0.32635585 0.20151744
0.09436879 0.25706797 0.25271918
0.98776646 0.13572538 0.45213487
0.04306549 0.98143886 0.54006164
0.13146877 0.13675764 0.57576976
0.29197472 0.35794604 0.78163802
0.31481890 0.19675383 0.67186955
0.12074106 0.35690950 0.09933908
0.37413190 0.52345263 0.18324848
0.20793102 0.62474589 0.13580109
0.02443019 0.49425868 0.36507128
0.17585972 0.51555634 0.81249240
0.05122823 0.61340672 0.51080016
0.30048708 0.66860714 0.80738934
0.15247738 0.35855835 0.91351946
0.03230296 0.68555317 0.07950353
0.18918257 0.82305073 0.30154139
0.14280610 0.84210085 0.07660901
0.30191384 0.97976147 0.33233479
0.15366537 0.98181286 0.20352070
0.21677143 0.71068284 0.44361397
0.94822740 0.80061420 0.43431716
0.00682188 0.73023402 0.64470031
0.22094644 0.93854622 0.53344584
0.29448792 0.01923548 0.79750292
0.30406319 0.89151328 0.65325285
0.14778448 0.97989772 0.69384408
0.00284063 0.82626918 0.95459215
0.63334712 0.13675851 0.26783595
0.45159571 0.12245086 0.06300661
0.65918556 0.32899778 0.31037197
0.63880017 0.26494194 0.13654481
0.49528740 0.26151020 0.25519908
0.30923374 0.12810155 0.46467865
0.46928355 0.16128936 0.56813909
0.62081619 0.36323580 0.79227202
0.47250323 0.31558621 0.68118531
0.39207627 0.37049340 0.07364787
0.54321258 0.49229777 0.28874199
0.47689361 0.52475692 0.01827010
0.65449581 0.65324008 0.31959384
0.70135022 0.52857159 0.18774023
0.53765847 0.63903316 0.16336778
0.36164319 0.30447102 0.52806893
0.56086407 0.52801337 0.87449654
0.46809475 0.44694346 0.59268541
0.46855908 0.37141460 0.90652357
0.37193217 0.66802692 0.07316880
0.56160423 0.81858975 0.27395320
0.46130768 0.82841085 0.09297385
0.62816151 0.97260663 0.36837874
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position of ions in cartesian coordinates (Angst):
0.99073170 1.33073128 0.13323084
4.32953357 1.35458302 6.34777891
1.15303531 4.47571354 2.38287060
3.52225316 4.57864018 4.76585797
1.31168116 1.32298850 8.41861657
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1.25630540 3.89069409 10.46261097
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1.50182782 6.93275398 17.06083034
4.07049598 7.44078518 6.69455801
1.62633213 10.09848176 1.84505414
4.67985931 9.84849673 3.82546160
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3.95804753 7.25276254 14.69736201
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4.06469526 10.01962484 12.73242065
1.41891524 13.05639355 0.20527870
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6.84718105 1.09222071 16.78927975
10.19692991 1.48587539 6.24341993
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13.80527408 8.95311958 9.94729140
16.50694776 11.88257653 13.85423698
10.93634188 6.69595365 16.73432408
12.10279899 11.65766477 1.24920752
13.61211440 11.89354691 7.28285524
14.77811011 14.73953566 14.25015088
1.77217923 14.02620324 10.43516583
13.20664642 16.36771698 11.98860359
14.29995926 12.34815139 16.14479183
6.11603539 13.84472968 8.16972982
7.81235981 4.52047211 2.96521963
16.76374815 12.70225130 8.46357519
4.93048924 3.24937573 5.61889947
1.57680131 3.40412227 0.51822233
2.37254701 2.01397288 6.73338799
3.29814830 2.56226692 13.04135795
2.97262425 5.85855220 10.56220623
1.82646252 1.23940098 15.15674660
15.94622557 1.45182603 16.74451521
4.53734632 7.82841859 4.60914495
0.67937405 8.80173189 0.43639677
4.86354650 10.78266886 5.75921265
2.35436626 7.06754775 7.83961412
16.55531526 4.46569960 8.73820111
6.03748215 9.21768324 12.60917115
2.93686363 9.93212214 10.86700474
16.74612696 7.81774779 16.47901407
5.90080471 14.92317199 3.78448694
3.98998294 13.84333318 12.98558992
2.16064071 12.79999651 15.27909361
5.83220311 0.17569315 1.23784590
8.61166461 2.60778834 7.10963742
6.06986787 0.10688568 9.36659458
9.91366026 3.73088799 14.56422932
11.70642608 4.12191594 12.34494206
7.69926646 1.58674663 14.95514086
4.78851276 1.35490189 16.71622732
8.03235729 6.70569567 6.49919322
6.17771835 7.07267933 6.65018915
9.93555953 12.10073864 13.31814493
12.19654590 8.38296109 12.97562923
8.03023669 9.50996415 12.80859587
4.91426352 7.11185191 16.62109331
6.91490456 0.43040161 3.67605249
9.32232593 13.92488818 13.35147581
8.15127664 12.46172801 15.50979910
5.10714309 13.22181448 16.91029308
12.68509237 0.68475144 2.03251773
12.74815646 3.47576592 0.23050543
16.59729124 5.99012520 4.54073761
14.19893713 2.62047886 6.12598669
11.59489036 1.35606402 7.73850390
10.99282753 16.37247183 8.49089880
0.31058592 3.86442985 12.41639930
14.59804175 6.02242112 10.70197334
12.19012485 8.90615796 0.23567218
14.63721398 7.64684483 9.79153141
10.44189277 7.73881287 8.14997232
14.53721093 8.48053031 13.69698166
14.71806945 9.14724593 9.34022553
16.36815773 11.22965671 14.75353101
11.29915125 5.87122735 16.06743742
12.77970899 12.09872643 2.02352201
13.02432294 12.58813016 6.63033811
14.70211583 13.99801742 13.41337231
2.45100756 13.38528004 9.81414728
13.84172809 16.60637829 11.09661092
14.93578996 12.71371808 16.98897742
3.18056178 2.47254409 4.93028116
1.01992140 2.29823481 2.10299976
3.05844795 0.38381997 7.70673083
4.18121610 3.68394447 14.48026899
1.89816061 5.88833781 12.01853277
3.08636969 1.07464373 16.73266215
0.14258076 1.98782540 15.28534908
3.69175946 9.32155487 5.68318304
2.66330407 8.50996224 0.80091672
4.75331681 11.96119822 4.14154440
2.94386711 8.99333872 7.53203132
0.59847881 5.88573566 9.03716304
5.03656171 9.53111985 10.87425692
2.28284757 11.13338943 12.33251459
17.01351793 5.84837745 16.07569674
4.71468194 15.80002699 2.38716798
4.04553060 15.03027122 14.59237792
3.43293404 12.50846430 16.83861922
7.20319024 16.19043855 0.13700126
8.36346715 0.60023856 6.86523582
8.07742687 0.05809245 9.37785293
9.16396446 2.64005337 13.05206784
10.51921373 4.32514624 10.72175457
8.78636565 0.50278217 16.30328866
5.95253552 2.03239687 15.16940008
9.27825255 6.59455392 8.08578247
5.35393688 7.80090704 8.37462120
10.96810471 11.19089552 14.82209199
11.03544945 8.15468774 11.59453462
9.18095338 10.06929547 11.27470291
5.90856661 8.02371168 15.11265343
8.21983574 16.24914160 3.95250200
9.89561624 15.24552972 14.77069865
9.29573445 12.93043948 0.05282533
6.40731770 13.10248460 15.36497483
12.54704728 16.36501054 0.56303244
13.24049828 2.27674744 1.79154805
15.08757948 5.42445237 5.73210907
14.34488563 1.26038923 7.62860997
11.17208182 3.17022111 6.88102557
11.65297411 0.66361417 9.52069298
16.16842235 3.87007302 10.78644714
13.43405893 6.19533664 12.07865109
14.02968876 8.39114889 0.96013424
14.35754064 8.29296020 8.10016923
12.04386635 7.30426410 6.93756704
16.30604273 8.90312001 14.52229533
14.52765087 9.14034010 10.77361340
15.78189729 12.40802732 13.18179318
11.02604661 7.80806159 16.65098698
12.25739396 11.14548267 0.26291692
14.33512124 12.12419590 8.10928615
15.70104267 15.27627194 14.58833745
0.70960758 13.83759459 10.13983827
12.99616683 15.38713937 12.49553036
13.69066866 12.88550049 15.37030920
1.15779579 4.48787268 7.99776408
8.36608501 0.36110800 2.56435884
12.78291593 16.75478145 8.46567344
14.63996123 6.50195873 8.37038819
13.35355545 9.59097188 9.15823475
1.90792687 13.76799917 11.52009269
0.18252661 7.73071435 8.95068215
10.21454547 16.47723913 3.48930635
13.13670380 4.23598281 7.28818637
15.09457476 7.46238385 7.22843830
11.81171743 7.76076762 10.25291370
15.81209924 15.34124207 11.72049586
8.20796372 10.99099234 6.13049641
7.73908889 10.96108194 9.08149844
8.99009934 14.57492504 9.94536112
6.29411868 14.85294755 8.62022095
5.17785641 13.40497148 8.59938428
6.98139836 13.17269675 8.40297943
6.86300579 5.11233032 3.02128143
8.51784823 5.00971606 2.24966844
7.58448095 3.48084988 2.61820957
4.01131378 5.37303172 2.47552827
8.73095797 1.75584700 1.16775034
7.48591501 6.45753952 1.97765902
2.93307170 12.79712346 7.93402846
16.13980688 12.33442541 11.22720137
4.18610495 15.03476951 8.96438151
16.16677133 12.77529520 9.40894286
16.71381260 11.65339898 8.07248511
0.75984766 12.97118130 8.67291707
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 90447
maximum and minimum number of plane-waves per node : 90447 90447
maximum number of plane-waves: 90447
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
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 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 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 501419. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30893. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 1099. kBytes
wavefun : 286838. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1182.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1290
Maximum index for augmentation-charges 1002 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.5872012E+04 (-0.4584366E+05)
number of electron 1182.0000000 magnetization
augmentation part 1182.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 992.44695985
Ewald energy TEWEN = -29946.77880133
-Hartree energ DENC = -22202.46607953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2836.37355579
PAW double counting = 43282.72877212 -42261.93093285
entropy T*S EENTRO = -0.06149727
eigenvalues EBANDS = -2431.47019056
atomic energy EATOM = 55603.16978773
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5872.01157396 eV
energy without entropy = 5872.07307123 energy(sigma->0) = 5872.03207305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.7157578E+04 (-0.6885493E+04)
number of electron 1182.0000000 magnetization
augmentation part 1182.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 992.44695985
Ewald energy TEWEN = -29946.77880133
-Hartree energ DENC = -22202.46607953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2836.37355579
PAW double counting = 43282.72877212 -42261.93093285
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -9589.12108305
atomic energy EATOM = 55603.16978773
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1285.56622485 eV
energy without entropy = -1285.57782126 energy(sigma->0) = -1285.57009032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.8384037E+03 (-0.8263676E+03)
number of electron 1182.0000000 magnetization
augmentation part 1182.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 992.44695985
Ewald energy TEWEN = -29946.77880133
-Hartree energ DENC = -22202.46607953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2836.37355579
PAW double counting = 43282.72877212 -42261.93093285
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -10427.52477504
atomic energy EATOM = 55603.16978773
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2123.96991593 eV
energy without entropy = -2123.98151325 energy(sigma->0) = -2123.97378170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2954920E+02 (-0.2941006E+02)
number of electron 1182.0000000 magnetization
augmentation part 1182.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 992.44695985
Ewald energy TEWEN = -29946.77880133
-Hartree energ DENC = -22202.46607953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2836.37355579
PAW double counting = 43282.72877212 -42261.93093285
entropy T*S EENTRO = 0.01160510
eigenvalues EBANDS = -10457.07398522
atomic energy EATOM = 55603.16978773
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2153.51911833 eV
energy without entropy = -2153.53072343 energy(sigma->0) = -2153.52298669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------