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 2023.05.26 23:25:20
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = KC4P quasi-particle(low scaling) GW0, Meta-GGA MBJLDA
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 3894
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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 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
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 = 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
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: KC4P quasi-particle(low scaling) GW0, Me
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 0.067 0.059 0.110- 187 1.12 179 1.16
2 0.285 0.157 0.144- 20 1.64 135 1.70 70 1.78
3 0.080 0.232 0.321- 141 1.32 113 1.71
4 0.228 0.208 0.473- 8 1.56 53 1.71 149 1.79
5 0.116 0.426 0.347- 61 1.62 195 1.69 120 1.73 121 1.80
6 0.714 0.197 0.658- 23 1.30 96 1.72 188 1.74
7 0.106 0.176 0.739- 26 1.59 128 1.71 56 1.73
8 0.286 0.170 0.552- 4 1.56 114 1.62 125 1.78 80 1.81
9 0.347 0.043 0.987- 115 1.36 135 1.67
10 0.585 0.351 0.343- 101 1.70 160 1.71 182 1.77 145 1.78
11 0.224 0.425 0.954- 110 1.70 64 1.77 130 1.78 76 1.80
12 0.053 0.311 0.659- 128 1.13 198 1.71 63 2.13
13 0.100 0.102 0.938- 58 1.65 187 1.66 142 1.66
14 0.201 0.533 0.790- 64 1.69 172 1.69 130 1.72 204 1.77
15 0.011 0.590 0.838- 19 1.50 204 1.78 65 1.78 102 2.24
16 0.972 0.886 0.854- 106 1.63 140 1.67 175 1.72 69 2.01
17 0.213 0.081 0.328- 124 1.33 20 1.66 134 1.71
18 0.763 0.987 0.354- 55 1.67 92 1.74 181 1.77
19 0.987 0.657 0.766- 15 1.50 212 1.68 215 1.70 81 1.83
20 0.227 0.154 0.243- 2 1.64 17 1.66 113 1.70
21 0.223 0.596 0.996- 167 1.34 130 1.78 60 1.82
22 0.405 0.299 0.330- 170 1.74 145 1.75 99 1.77
23 0.669 0.196 0.579- 6 1.30 151 1.74 93 1.82
24 0.729 0.139 0.071- 90 1.60 117 1.70 178 1.72
25 0.572 0.221 0.037- 71 1.71 178 1.75 146 1.75
26 0.201 0.145 0.733- 75 1.59 7 1.59 114 1.71
27 0.573 0.569 0.181- 78 1.68 157 1.70 163 1.75 82 1.76
28 0.571 0.531 0.977- 33 1.46 157 1.70 105 2.19
29 0.360 0.454 0.169- 118 1.28 158 1.70 123 1.73
30 0.680 0.422 0.173- 160 1.73 155 1.75 101 2.14
31 0.140 0.938 0.377- 134 1.36 41 1.36
32 0.222 0.379 0.580- 85 1.72 129 1.77 149 1.79 63 1.85
33 0.554 0.446 0.945- 34 1.32 28 1.46
34 0.536 0.371 0.910- 33 1.32 143 1.72 116 1.76 71 2.25
35 0.459 0.656 0.040- 211 1.70 86 1.74 157 1.74
36 0.299 0.829 0.144- 39 1.36 84 1.61 131 1.77
37 0.291 0.767 0.350- 83 1.70 165 1.77 131 1.78
38 0.358 0.687 0.862- 176 1.11 164 1.67
39 0.346 0.829 0.061- 36 1.36 171 1.69 88 1.80
40 0.262 0.803 0.825- 176 1.68 132 1.68 74 1.68 139 1.78
41 0.130 0.870 0.436- 31 1.36 66 1.84 57 2.07
42 0.987 0.979 0.661- 186 1.64 216 1.76 175 1.77 138 1.79
43 0.757 0.312 0.803- 201 1.75 103 1.91 96 2.14
44 0.809 0.314 0.198- 183 1.35 155 1.68 194 1.73 100 2.24
45 0.824 0.778 0.218- 46 1.59 150 1.71 209 1.72 169 1.74 107 1.74
46 0.901 0.836 0.189- 54 1.59 45 1.59 207 1.72 213 1.78
47 0.573 0.797 0.994- 91 1.54 203 1.70
48 0.513 0.598 0.666- 162 1.62 166 1.63 79 1.66
49 0.966 0.825 0.522- 52 1.65 216 1.70 108 1.82 57 2.17
50 0.904 0.408 0.699- 189 1.31 198 1.67 201 1.68
51 0.848 0.709 0.891- 205 1.31 214 1.67 215 1.72
52 0.953 0.735 0.578- 49 1.65 212 1.68 95 1.73 68 2.18
53 0.139 0.154 0.446- 210 1.56 4 1.71
54 0.897 0.935 0.193- 46 1.59 144 1.80 213 2.10 207 2.13
55 0.732 0.971 0.469- 199 1.45 18 1.67 153 1.71 181 2.17
56 0.047 0.148 0.638- 186 1.51 210 1.63 7 1.73
57 0.082 0.877 0.577- 136 1.61 138 1.65 41 2.07 49 2.17
58 0.054 0.192 0.916- 109 1.62 13 1.65 111 1.66
59 0.979 0.322 0.061- 111 1.56 194 1.61 202 1.62 191 1.62
60 0.159 0.534 0.079- 119 1.55 110 1.58 21 1.82
61 0.055 0.375 0.274- 112 1.57 5 1.62 191 1.83
62 0.263 0.495 0.349- 127 1.55 123 1.60 156 1.64 121 2.15 120 2.18
63 0.110 0.387 0.550- 195 1.50 32 1.85 149 2.13 12 2.13
64 0.190 0.434 0.832- 14 1.69 11 1.77 130 1.98
65 0.927 0.585 0.924- 193 1.72 206 1.75 15 1.78
66 0.154 0.763 0.397- 133 1.50 126 1.79 41 1.84
67 0.064 0.602 0.300- 120 1.67 122 1.71 133 1.84 197 1.85 119 2.02
68 0.029 0.633 0.522- 200 1.50 122 1.60 126 1.63 52 2.18
69 0.061 0.966 0.809- 142 1.67 16 2.01 175 2.07 138 2.11
70 0.241 0.135 0.027- 2 1.78 109 2.10 147 2.12 135 2.19
71 0.493 0.244 0.956- 143 1.61 25 1.71 154 2.15 146 2.21 34 2.25
72 0.431 0.165 0.167- 168 1.55 154 1.57 170 1.68 135 2.05
73 0.468 0.201 0.436- 148 1.62 125 1.92 151 2.10 170 2.15 184 2.19 145 2.20
74 0.228 0.853 0.723- 136 1.66 40 1.68 174 2.07 139 2.18
75 0.243 0.062 0.772- 174 1.56 26 1.59 114 1.98 142 2.15
76 0.262 0.351 0.042- 158 1.60 147 1.64 11 1.80 110 2.03
77 0.258 0.293 0.339- 121 1.54 113 1.84 149 2.08
78 0.657 0.560 0.108- 163 1.62 27 1.68
79 0.591 0.531 0.657- 161 1.53 48 1.66 152 2.10
80 0.303 0.245 0.649- 129 1.51 8 1.81 125 2.17
81 0.067 0.734 0.799- 140 1.53 139 1.59 19 1.83 212 2.06
82 0.500 0.645 0.216- 159 1.67 27 1.76 211 1.86
83 0.332 0.673 0.319- 159 1.56 156 1.65 37 1.70
84 0.334 0.869 0.244- 131 1.47 36 1.61
85 0.295 0.458 0.571- 32 1.72 137 1.83 127 1.84 172 2.18
86 0.355 0.686 0.038- 35 1.74 211 2.03
87 0.348 0.585 0.724- 162 1.53 172 1.63 137 2.01
88 0.297 0.907 0.985- 132 1.53 39 1.80 171 2.20
89 0.582 0.040 0.101- 177 1.58 180 1.58 178 1.65 168 1.74
90 0.815 0.098 0.104- 117 1.60 24 1.60 144 1.61 185 2.16
91 0.522 0.873 0.030- 47 1.54 180 1.58 171 1.58
92 0.716 0.956 0.245- 177 1.62 185 1.62 18 1.74 150 2.17
93 0.665 0.198 0.445- 184 1.56 182 1.62 23 1.82 151 1.95
94 0.853 0.926 0.657- 153 1.69 216 1.74 173 1.74 175 2.14
95 0.874 0.738 0.665- 173 1.58 215 1.65 52 1.73
96 0.806 0.210 0.720- 188 1.69 6 1.72 201 2.02 43 2.14
97 0.705 0.275 0.033- 155 1.60 146 1.76 190 1.97
98 0.896 0.608 0.153- 197 1.56 206 1.62 192 1.64 169 1.71
99 0.457 0.382 0.270- 22 1.77 145 2.03 160 2.20
100 0.873 0.432 0.241- 192 1.56 196 1.63 112 1.64 194 2.20 44 2.24
101 0.670 0.414 0.329- 10 1.70 196 1.91 160 2.01 30 2.14
102 0.017 0.519 0.696- 200 1.63 204 1.73 198 2.09 15 2.24
103 0.662 0.379 0.772- 116 1.48 152 1.67 43 1.91 161 2.02
104 0.864 0.384 0.890- 202 1.59 190 1.74 193 1.88 201 2.18
105 0.536 0.635 0.882- 164 1.63 203 1.65 166 1.66 28 2.19
106 0.930 0.853 0.956- 214 1.59 207 1.61 16 1.63
107 0.729 0.734 0.252- 150 1.61 45 1.74 169 2.03 209 2.06 163 2.13
108 0.907 0.841 0.409- 181 1.61 213 1.65 49 1.82 209 2.05
109 0.151 0.202 0.946- 58 1.62 70 2.10
110 0.171 0.438 0.062- 60 1.58 11 1.70 76 2.03
111 0.992 0.248 0.988- 59 1.56 58 1.66
112 0.964 0.411 0.290- 61 1.57 100 1.64
113 0.175 0.244 0.266- 20 1.70 3 1.71 77 1.84
114 0.256 0.105 0.637- 8 1.62 26 1.71 75 1.98
115 0.379 0.086 0.910- 9 1.36
116 0.573 0.357 0.790- 103 1.48 34 1.76
117 0.786 0.080 0.994- 90 1.60 24 1.70
118 0.371 0.513 0.106- 29 1.28
119 0.123 0.553 0.183- 60 1.55 67 2.02
120 0.132 0.532 0.341- 67 1.67 5 1.73 62 2.18
121 0.212 0.375 0.316- 77 1.54 5 1.80 62 2.15
122 0.013 0.609 0.410- 68 1.60 67 1.71
123 0.346 0.463 0.294- 62 1.60 29 1.73
124 0.275 0.069 0.391- 17 1.33
125 0.394 0.196 0.546- 8 1.78 73 1.92 80 2.17
126 0.096 0.702 0.483- 68 1.63 66 1.79
127 0.312 0.500 0.447- 62 1.55 85 1.84
128 0.079 0.279 0.726- 12 1.13 7 1.71
129 0.305 0.339 0.652- 80 1.51 32 1.77
130 0.250 0.523 0.902- 14 1.72 21 1.78 11 1.78 64 1.98
131 0.250 0.837 0.260- 84 1.47 36 1.77 37 1.78
132 0.251 0.893 0.888- 88 1.53 40 1.68
133 0.109 0.705 0.329- 66 1.50 67 1.84
134 0.153 0.995 0.305- 31 1.36 17 1.71
135 0.351 0.083 0.100- 9 1.67 2 1.70 72 2.05 70 2.19
136 0.163 0.839 0.629- 57 1.61 74 1.66
137 0.378 0.476 0.660- 85 1.83 87 2.01
138 0.094 0.949 0.661- 57 1.65 42 1.79 69 2.11
139 0.165 0.752 0.800- 81 1.59 40 1.78 74 2.18
140 0.052 0.826 0.822- 81 1.53 16 1.67
141 0.019 0.186 0.284- 3 1.32
142 0.122 0.048 0.837- 13 1.66 69 1.67 75 2.15
143 0.441 0.325 0.927- 71 1.61 34 1.72
144 0.849 0.003 0.104- 90 1.61 54 1.80
145 0.488 0.334 0.403- 22 1.75 10 1.78 99 2.03 73 2.20
146 0.611 0.312 0.982- 25 1.75 97 1.76 71 2.21
147 0.282 0.254 0.075- 76 1.64 70 2.12
148 0.514 0.112 0.457- 73 1.62
149 0.202 0.317 0.473- 32 1.79 4 1.79 77 2.08 63 2.13
150 0.730 0.826 0.204- 107 1.61 45 1.71 92 2.17
151 0.569 0.214 0.532- 23 1.74 93 1.95 73 2.10
152 0.627 0.404 0.661- 103 1.67 79 2.10
153 0.778 0.965 0.582- 94 1.69 55 1.71
154 0.480 0.236 0.112- 72 1.57 71 2.15
155 0.729 0.335 0.123- 97 1.60 44 1.68 30 1.75
156 0.279 0.586 0.296- 62 1.64 83 1.65
157 0.517 0.568 0.075- 27 1.70 28 1.70 35 1.74
158 0.335 0.359 0.123- 76 1.60 29 1.70
159 0.424 0.645 0.300- 83 1.56 82 1.67
160 0.589 0.383 0.223- 10 1.71 30 1.73 101 2.01 99 2.20
161 0.651 0.502 0.738- 79 1.53 103 2.02
162 0.414 0.586 0.643- 87 1.53 48 1.62
163 0.663 0.629 0.195- 78 1.62 27 1.75 107 2.13
164 0.441 0.627 0.839- 105 1.63 38 1.67
165 0.346 0.814 0.448- 208 1.17 37 1.77
166 0.558 0.639 0.762- 48 1.63 105 1.66
167 0.166 0.656 0.990- 21 1.34
168 0.500 0.099 0.148- 72 1.55 89 1.74
169 0.818 0.679 0.168- 98 1.71 45 1.74 107 2.03
170 0.435 0.202 0.283- 72 1.68 22 1.74 73 2.15
171 0.426 0.895 0.039- 91 1.58 39 1.69 88 2.20
172 0.261 0.542 0.689- 87 1.63 14 1.69 85 2.18
173 0.823 0.822 0.671- 95 1.58 94 1.74
174 0.259 0.978 0.716- 75 1.56 74 2.07
175 0.935 0.961 0.774- 16 1.72 42 1.77 69 2.07 94 2.14
176 0.350 0.747 0.821- 38 1.11 40 1.68
177 0.647 1.000 0.174- 89 1.58 92 1.62
178 0.623 0.126 0.053- 89 1.65 24 1.72 25 1.75
179 0.036 0.079 0.184- 1 1.16
180 0.555 0.966 0.032- 91 1.58 89 1.58
181 0.835 0.910 0.394- 108 1.61 18 1.77 55 2.17
182 0.666 0.282 0.379- 93 1.62 10 1.77
183 0.806 0.237 0.239- 44 1.35
184 0.592 0.165 0.381- 93 1.56 73 2.19
185 0.769 0.042 0.239- 92 1.62 90 2.16
186 0.984 0.078 0.632- 56 1.51 42 1.64
187 0.098 0.043 0.039- 1 1.12 13 1.66
188 0.717 0.207 0.786- 96 1.69 6 1.74
189 0.854 0.469 0.671- 50 1.31
190 0.778 0.328 0.934- 104 1.74 97 1.97
191 0.044 0.357 0.142- 59 1.62 61 1.83
192 0.858 0.521 0.197- 100 1.56 98 1.64
193 0.862 0.500 0.913- 65 1.72 104 1.88
194 0.904 0.330 0.140- 59 1.61 44 1.73 100 2.20
195 0.067 0.412 0.456- 63 1.50 5 1.69
196 0.783 0.403 0.287- 100 1.63 101 1.91
197 0.964 0.618 0.235- 98 1.56 67 1.85
198 0.995 0.399 0.642- 50 1.67 12 1.71 102 2.09
199 0.663 0.919 0.501- 55 1.45
200 0.034 0.557 0.587- 68 1.50 102 1.63
201 0.855 0.324 0.747- 50 1.68 43 1.75 96 2.02 104 2.18
202 0.932 0.373 0.974- 104 1.59 59 1.62
203 0.513 0.717 0.949- 105 1.65 47 1.70
204 0.091 0.526 0.788- 102 1.73 14 1.77 15 1.78
205 0.768 0.697 0.906- 51 1.31
206 0.937 0.576 0.051- 98 1.62 65 1.75
207 0.938 0.860 0.073- 106 1.61 46 1.72 54 2.13
208 0.334 0.776 0.521- 165 1.17
209 0.832 0.756 0.341- 45 1.72 108 2.05 107 2.06
210 0.087 0.119 0.533- 53 1.56 56 1.63
211 0.443 0.721 0.137- 35 1.70 82 1.86 86 2.03
212 0.022 0.702 0.663- 19 1.68 52 1.68 81 2.06
213 0.951 0.859 0.302- 108 1.65 46 1.78 54 2.10
214 0.898 0.762 0.980- 106 1.59 51 1.67
215 0.893 0.705 0.777- 95 1.65 19 1.70 51 1.72
216 0.935 0.916 0.575- 49 1.70 94 1.74 42 1.76
LATTYP: Found a simple tetragonal cell.
ALAT = 16.0096390400
C/A-ratio = 0.8517577908
Lattice vectors:
A1 = ( 16.0096390400, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 16.0096390400, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 13.6363347800)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3495.1091
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
position of ions in fractional coordinates (direct lattice)
0.067293500 0.059378600 0.110375000
0.285039000 0.156970000 0.143791000
0.079978100 0.231563000 0.320806000
0.227709000 0.208366000 0.472554000
0.115991000 0.425683000 0.347209000
0.713658000 0.197049000 0.658480000
0.106199000 0.176471000 0.738642000
0.285930000 0.169736000 0.551981000
0.346521000 0.042580200 0.987085000
0.585108000 0.351277000 0.342755000
0.223834000 0.424966000 0.954167000
0.052529700 0.310704000 0.658842000
0.099726500 0.101781000 0.938462000
0.200888000 0.532664000 0.790472000
0.010728000 0.590161000 0.837551000
0.971960000 0.886254000 0.853885000
0.212608000 0.081348400 0.327739000
0.763020000 0.986573000 0.353728000
0.987222000 0.657011000 0.766059000
0.227466000 0.154362000 0.243264000
0.222806000 0.595668000 0.995860000
0.404938000 0.298775000 0.330317000
0.669090000 0.196145000 0.579042000
0.728662000 0.139438000 0.071424700
0.571525000 0.221473000 0.037021400
0.200529000 0.144772000 0.733497000
0.572749000 0.568813000 0.180653000
0.571172000 0.531168000 0.977228000
0.360033000 0.454091000 0.168933000
0.679565000 0.422393000 0.172502000
0.140116000 0.937639000 0.377095000
0.222033000 0.378983000 0.580000000
0.554055000 0.446145000 0.944996000
0.536499000 0.371476000 0.910384000
0.458970000 0.655712000 0.040253200
0.299439000 0.828848000 0.144326000
0.291462000 0.767168000 0.349627000
0.357933000 0.687059000 0.861553000
0.345640000 0.829192000 0.060990000
0.261705000 0.803265000 0.824634000
0.129538000 0.869655000 0.435972000
0.986812000 0.979225000 0.661166000
0.756841000 0.311918000 0.802840000
0.809364000 0.313650000 0.198127000
0.824253000 0.778202000 0.217742000
0.901155000 0.836144000 0.188618000
0.572677000 0.796816000 0.994084000
0.512897000 0.598119000 0.666152000
0.965816000 0.824909000 0.521920000
0.903577000 0.407945000 0.699341000
0.848495000 0.708954000 0.891367000
0.952825000 0.734844000 0.578116000
0.138660000 0.154022000 0.445647000
0.897101000 0.935014000 0.192954000
0.731977000 0.971460000 0.469059000
0.046850200 0.148223000 0.637637000
0.081603900 0.877080000 0.576867000
0.053528200 0.191902000 0.916129000
0.978591000 0.322452000 0.060577400
0.158508000 0.534364000 0.079116100
0.054912300 0.375046000 0.273732000
0.263391000 0.495411000 0.348697000
0.109880000 0.387222000 0.550145000
0.189547000 0.433994000 0.831540000
0.926844000 0.584936000 0.923557000
0.153828000 0.762702000 0.396716000
0.063589800 0.601901000 0.299817000
0.028600100 0.632652000 0.522034000
0.060955600 0.966350000 0.809413000
0.240936000 0.135065000 0.026751700
0.493173000 0.243554000 0.955573000
0.430835000 0.164868000 0.167340000
0.468292000 0.200945000 0.435724000
0.228039000 0.852876000 0.723346000
0.242893000 0.061562100 0.772174000
0.262446000 0.351052000 0.042265000
0.258478000 0.292652000 0.339007000
0.656983000 0.560410000 0.108128000
0.591353000 0.530554000 0.656950000
0.302840000 0.245023000 0.649084000
0.067447300 0.733730000 0.798829000
0.499652000 0.645032000 0.215917000
0.331993000 0.672643000 0.318970000
0.334043000 0.869439000 0.244381000
0.294577000 0.458062000 0.570639000
0.354641000 0.685514000 0.038283600
0.348196000 0.585313000 0.723958000
0.297170000 0.907099000 0.984544000
0.582261000 0.040461500 0.101024000
0.815321000 0.097850700 0.104423000
0.521923000 0.872563000 0.030439500
0.715750000 0.956498000 0.244712000
0.665108000 0.198119000 0.445448000
0.852890000 0.926466000 0.657052000
0.873543000 0.738092000 0.664561000
0.806484000 0.209871000 0.720479000
0.704863000 0.275192000 0.032522100
0.896173000 0.607675000 0.152688000
0.457323000 0.381508000 0.269769000
0.872917000 0.432455000 0.241043000
0.670062000 0.414079000 0.328906000
0.017008500 0.519425000 0.695997000
0.661751000 0.379376000 0.772234000
0.863501000 0.383733000 0.890064000
0.535878000 0.634989000 0.881582000
0.930155000 0.853327000 0.956201000
0.729144000 0.734327000 0.252234000
0.907116000 0.841447000 0.409115000
0.151131000 0.201556000 0.946261000
0.171320000 0.437965000 0.061623700
0.992343000 0.248156000 0.988467000
0.964295000 0.410552000 0.289692000
0.174986000 0.244448000 0.265840000
0.256235000 0.105256000 0.637145000
0.378861000 0.085956500 0.909799000
0.573120000 0.356726000 0.790060000
0.786395000 0.079846900 0.994105000
0.371327000 0.512977000 0.106481000
0.122936000 0.552793000 0.182696000
0.132332000 0.532153000 0.341157000
0.212356000 0.374564000 0.315737000
0.012648900 0.609490000 0.409574000
0.345951000 0.462811000 0.294334000
0.274508000 0.069005800 0.391030000
0.393858000 0.196307000 0.545748000
0.095526400 0.702087000 0.483185000
0.312331000 0.500405000 0.446914000
0.079167700 0.279224000 0.726246000
0.304722000 0.339003000 0.652199000
0.249621000 0.523468000 0.902139000
0.249570000 0.836760000 0.260061000
0.250957000 0.892928000 0.887591000
0.108863000 0.704709000 0.328860000
0.152887000 0.995073000 0.305211000
0.351036000 0.082970600 0.099963800
0.163338000 0.838804000 0.629252000
0.378181000 0.476436000 0.660009000
0.094326300 0.949415000 0.661231000
0.165334000 0.751527000 0.799994000
0.052387900 0.825735000 0.822396000
0.019476200 0.185784000 0.283670000
0.121519000 0.048230200 0.837131000
0.440643000 0.325336000 0.926506000
0.848586000 0.003050790 0.104229000
0.487849000 0.333754000 0.402772000
0.610599000 0.312168000 0.981791000
0.281970000 0.254441000 0.074695300
0.514053000 0.112324000 0.457424000
0.202127000 0.317212000 0.473366000
0.729827000 0.826389000 0.204161000
0.569482000 0.213833000 0.532122000
0.627206000 0.404165000 0.660753000
0.778088000 0.965160000 0.582163000
0.480042000 0.235645000 0.111995000
0.729023000 0.334975000 0.122532000
0.279381000 0.586186000 0.295984000
0.516622000 0.568460000 0.074983500
0.334548000 0.358863000 0.122811000
0.424176000 0.644655000 0.300360000
0.588759000 0.382960000 0.222695000
0.650826000 0.501750000 0.738496000
0.414422000 0.586385000 0.643373000
0.663378000 0.629162000 0.195266000
0.440874000 0.627252000 0.839229000
0.345930000 0.813770000 0.448004000
0.557774000 0.639124000 0.762487000
0.165697000 0.656404000 0.990437000
0.500143000 0.098920200 0.148463000
0.817731000 0.678773000 0.167534000
0.435172000 0.202236000 0.282679000
0.425940000 0.895360000 0.039269900
0.260898000 0.542360000 0.689375000
0.823045000 0.822491000 0.670603000
0.259185000 0.978419000 0.715502000
0.935450000 0.960875000 0.773863000
0.349980000 0.746787000 0.821024000
0.646880000 0.999815000 0.174015000
0.622992000 0.126029000 0.052559900
0.035861800 0.078611900 0.183810000
0.555398000 0.965508000 0.032093600
0.834796000 0.909749000 0.394419000
0.665611000 0.281957000 0.378743000
0.806330000 0.236565000 0.238959000
0.591826000 0.164972000 0.381295000
0.769144000 0.042414300 0.238649000
0.983603000 0.078429100 0.631744000
0.097861200 0.043300600 0.038915600
0.716738000 0.206645000 0.785516000
0.854143000 0.468855000 0.671391000
0.778142000 0.327836000 0.933917000
0.043794500 0.357214000 0.142163000
0.857675000 0.520806000 0.196987000
0.862319000 0.499573000 0.912914000
0.903966000 0.330223000 0.139739000
0.067460600 0.411669000 0.456070000
0.783481000 0.402881000 0.286503000
0.963522000 0.618112000 0.234675000
0.995212000 0.399265000 0.641653000
0.663390000 0.919105000 0.500863000
0.034387300 0.557458000 0.586807000
0.854766000 0.324295000 0.746928000
0.931717000 0.373240000 0.974148000
0.513405000 0.717347000 0.949019000
0.090830100 0.525675000 0.787915000
0.768287000 0.697037000 0.905928000
0.936711000 0.575681000 0.050645900
0.938383000 0.859957000 0.073417100
0.333741000 0.776237000 0.520519000
0.831511000 0.755595000 0.340876000
0.087010500 0.119246000 0.533172000
0.442787000 0.720598000 0.137139000
0.022079200 0.701549000 0.662543000
0.951258000 0.859408000 0.301605000
0.897820000 0.761710000 0.979522000
0.893215000 0.705127000 0.776984000
0.935238000 0.916104000 0.574564000
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.020820790 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.020820790 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.024444496 0.000000000 0.000000000 0.333333333
Length of vectors
0.020820790 0.020820790 0.024444496
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
0.333333 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.020821 0.000000 0.000000 2.000000
0.000000 0.020821 0.000000 2.000000
0.020821 0.020821 0.000000 2.000000
-0.020821 0.020821 0.000000 2.000000
0.000000 0.000000 0.024444 2.000000
0.020821 0.000000 0.024444 2.000000
0.000000 0.020821 0.024444 2.000000
-0.020821 0.000000 0.024444 2.000000
0.000000 -0.020821 0.024444 2.000000
0.020821 0.020821 0.024444 2.000000
-0.020821 0.020821 0.024444 2.000000
-0.020821 -0.020821 0.024444 2.000000
0.020821 -0.020821 0.024444 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 3894
number of dos NEDOS = 301 number of ions NIONS = 216
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 448000
max r-space proj IRMAX = 1462 max aug-charges IRDMAX= 4485
dimension x,y,z NGX = 80 NGY = 80 NGZ = 70
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 140
support grid NGXF= 160 NGYF= 160 NGZF= 140
ions per type = 52 56 108
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.53 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.61, 16.61, 17.07 a.u.
SYSTEM = KC4P quasi-particle(low scaling) GW0, Me
POSCAR = KC4P quasi-particle(low scaling) GW0, Me
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. 26.11 26.11 22.24*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-07 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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= -0.586E-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 = 12.01 28.09 16.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1080.0000 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 = 0; SIGMA = 0.05 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.64E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 16.18 109.20
Fermi-wavevector in a.u.,A,eV,Ry = 1.106783 2.091517 16.666712 1.224969
Thomas-Fermi vector in A = 2.243289
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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
--------------------------------------------------------------------------------------------------------
Static calculation
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 3354
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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.02082079 0.00000000 0.00000000 0.074
0.00000000 0.02082079 0.00000000 0.074
0.02082079 0.02082079 0.00000000 0.074
-0.02082079 0.02082079 0.00000000 0.074
0.00000000 0.00000000 0.02444450 0.074
0.02082079 0.00000000 0.02444450 0.074
0.00000000 0.02082079 0.02444450 0.074
-0.02082079 0.00000000 0.02444450 0.074
0.00000000 -0.02082079 0.02444450 0.074
0.02082079 0.02082079 0.02444450 0.074
-0.02082079 0.02082079 0.02444450 0.074
-0.02082079 -0.02082079 0.02444450 0.074
0.02082079 -0.02082079 0.02444450 0.074
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
0.33333333 -0.33333333 0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.06729350 0.05937860 0.11037500
0.28503900 0.15697000 0.14379100
0.07997810 0.23156300 0.32080600
0.22770900 0.20836600 0.47255400
0.11599100 0.42568300 0.34720900
0.71365800 0.19704900 0.65848000
0.10619900 0.17647100 0.73864200
0.28593000 0.16973600 0.55198100
0.34652100 0.04258020 0.98708500
0.58510800 0.35127700 0.34275500
0.22383400 0.42496600 0.95416700
0.05252970 0.31070400 0.65884200
0.09972650 0.10178100 0.93846200
0.20088800 0.53266400 0.79047200
0.01072800 0.59016100 0.83755100
0.97196000 0.88625400 0.85388500
0.21260800 0.08134840 0.32773900
0.76302000 0.98657300 0.35372800
0.98722200 0.65701100 0.76605900
0.22746600 0.15436200 0.24326400
0.22280600 0.59566800 0.99586000
0.40493800 0.29877500 0.33031700
0.66909000 0.19614500 0.57904200
0.72866200 0.13943800 0.07142470
0.57152500 0.22147300 0.03702140
0.20052900 0.14477200 0.73349700
0.57274900 0.56881300 0.18065300
0.57117200 0.53116800 0.97722800
0.36003300 0.45409100 0.16893300
0.67956500 0.42239300 0.17250200
0.14011600 0.93763900 0.37709500
0.22203300 0.37898300 0.58000000
0.55405500 0.44614500 0.94499600
0.53649900 0.37147600 0.91038400
0.45897000 0.65571200 0.04025320
0.29943900 0.82884800 0.14432600
0.29146200 0.76716800 0.34962700
0.35793300 0.68705900 0.86155300
0.34564000 0.82919200 0.06099000
0.26170500 0.80326500 0.82463400
0.12953800 0.86965500 0.43597200
0.98681200 0.97922500 0.66116600
0.75684100 0.31191800 0.80284000
0.80936400 0.31365000 0.19812700
0.82425300 0.77820200 0.21774200
0.90115500 0.83614400 0.18861800
0.57267700 0.79681600 0.99408400
0.51289700 0.59811900 0.66615200
0.96581600 0.82490900 0.52192000
0.90357700 0.40794500 0.69934100
0.84849500 0.70895400 0.89136700
0.95282500 0.73484400 0.57811600
0.13866000 0.15402200 0.44564700
0.89710100 0.93501400 0.19295400
0.73197700 0.97146000 0.46905900
0.04685020 0.14822300 0.63763700
0.08160390 0.87708000 0.57686700
0.05352820 0.19190200 0.91612900
0.97859100 0.32245200 0.06057740
0.15850800 0.53436400 0.07911610
0.05491230 0.37504600 0.27373200
0.26339100 0.49541100 0.34869700
0.10988000 0.38722200 0.55014500
0.18954700 0.43399400 0.83154000
0.92684400 0.58493600 0.92355700
0.15382800 0.76270200 0.39671600
0.06358980 0.60190100 0.29981700
0.02860010 0.63265200 0.52203400
0.06095560 0.96635000 0.80941300
0.24093600 0.13506500 0.02675170
0.49317300 0.24355400 0.95557300
0.43083500 0.16486800 0.16734000
0.46829200 0.20094500 0.43572400
0.22803900 0.85287600 0.72334600
0.24289300 0.06156210 0.77217400
0.26244600 0.35105200 0.04226500
0.25847800 0.29265200 0.33900700
0.65698300 0.56041000 0.10812800
0.59135300 0.53055400 0.65695000
0.30284000 0.24502300 0.64908400
0.06744730 0.73373000 0.79882900
0.49965200 0.64503200 0.21591700
0.33199300 0.67264300 0.31897000
0.33404300 0.86943900 0.24438100
0.29457700 0.45806200 0.57063900
0.35464100 0.68551400 0.03828360
0.34819600 0.58531300 0.72395800
0.29717000 0.90709900 0.98454400
0.58226100 0.04046150 0.10102400
0.81532100 0.09785070 0.10442300
0.52192300 0.87256300 0.03043950
0.71575000 0.95649800 0.24471200
0.66510800 0.19811900 0.44544800
0.85289000 0.92646600 0.65705200
0.87354300 0.73809200 0.66456100
0.80648400 0.20987100 0.72047900
0.70486300 0.27519200 0.03252210
0.89617300 0.60767500 0.15268800
0.45732300 0.38150800 0.26976900
0.87291700 0.43245500 0.24104300
0.67006200 0.41407900 0.32890600
0.01700850 0.51942500 0.69599700
0.66175100 0.37937600 0.77223400
0.86350100 0.38373300 0.89006400
0.53587800 0.63498900 0.88158200
0.93015500 0.85332700 0.95620100
0.72914400 0.73432700 0.25223400
0.90711600 0.84144700 0.40911500
0.15113100 0.20155600 0.94626100
0.17132000 0.43796500 0.06162370
0.99234300 0.24815600 0.98846700
0.96429500 0.41055200 0.28969200
0.17498600 0.24444800 0.26584000
0.25623500 0.10525600 0.63714500
0.37886100 0.08595650 0.90979900
0.57312000 0.35672600 0.79006000
0.78639500 0.07984690 0.99410500
0.37132700 0.51297700 0.10648100
0.12293600 0.55279300 0.18269600
0.13233200 0.53215300 0.34115700
0.21235600 0.37456400 0.31573700
0.01264890 0.60949000 0.40957400
0.34595100 0.46281100 0.29433400
0.27450800 0.06900580 0.39103000
0.39385800 0.19630700 0.54574800
0.09552640 0.70208700 0.48318500
0.31233100 0.50040500 0.44691400
0.07916770 0.27922400 0.72624600
0.30472200 0.33900300 0.65219900
0.24962100 0.52346800 0.90213900
0.24957000 0.83676000 0.26006100
0.25095700 0.89292800 0.88759100
0.10886300 0.70470900 0.32886000
0.15288700 0.99507300 0.30521100
0.35103600 0.08297060 0.09996380
0.16333800 0.83880400 0.62925200
0.37818100 0.47643600 0.66000900
0.09432630 0.94941500 0.66123100
0.16533400 0.75152700 0.79999400
0.05238790 0.82573500 0.82239600
0.01947620 0.18578400 0.28367000
0.12151900 0.04823020 0.83713100
0.44064300 0.32533600 0.92650600
0.84858600 0.00305079 0.10422900
0.48784900 0.33375400 0.40277200
0.61059900 0.31216800 0.98179100
0.28197000 0.25444100 0.07469530
0.51405300 0.11232400 0.45742400
0.20212700 0.31721200 0.47336600
0.72982700 0.82638900 0.20416100
0.56948200 0.21383300 0.53212200
0.62720600 0.40416500 0.66075300
0.77808800 0.96516000 0.58216300
0.48004200 0.23564500 0.11199500
0.72902300 0.33497500 0.12253200
0.27938100 0.58618600 0.29598400
0.51662200 0.56846000 0.07498350
0.33454800 0.35886300 0.12281100
0.42417600 0.64465500 0.30036000
0.58875900 0.38296000 0.22269500
0.65082600 0.50175000 0.73849600
0.41442200 0.58638500 0.64337300
0.66337800 0.62916200 0.19526600
0.44087400 0.62725200 0.83922900
0.34593000 0.81377000 0.44800400
0.55777400 0.63912400 0.76248700
0.16569700 0.65640400 0.99043700
0.50014300 0.09892020 0.14846300
0.81773100 0.67877300 0.16753400
0.43517200 0.20223600 0.28267900
0.42594000 0.89536000 0.03926990
0.26089800 0.54236000 0.68937500
0.82304500 0.82249100 0.67060300
0.25918500 0.97841900 0.71550200
0.93545000 0.96087500 0.77386300
0.34998000 0.74678700 0.82102400
0.64688000 0.99981500 0.17401500
0.62299200 0.12602900 0.05255990
0.03586180 0.07861190 0.18381000
0.55539800 0.96550800 0.03209360
0.83479600 0.90974900 0.39441900
0.66561100 0.28195700 0.37874300
0.80633000 0.23656500 0.23895900
0.59182600 0.16497200 0.38129500
0.76914400 0.04241430 0.23864900
0.98360300 0.07842910 0.63174400
0.09786120 0.04330060 0.03891560
0.71673800 0.20664500 0.78551600
0.85414300 0.46885500 0.67139100
0.77814200 0.32783600 0.93391700
0.04379450 0.35721400 0.14216300
0.85767500 0.52080600 0.19698700
0.86231900 0.49957300 0.91291400
0.90396600 0.33022300 0.13973900
0.06746060 0.41166900 0.45607000
0.78348100 0.40288100 0.28650300
0.96352200 0.61811200 0.23467500
0.99521200 0.39926500 0.64165300
0.66339000 0.91910500 0.50086300
0.03438730 0.55745800 0.58680700
0.85476600 0.32429500 0.74692800
0.93171700 0.37324000 0.97414800
0.51340500 0.71734700 0.94901900
0.09083010 0.52567500 0.78791500
0.76828700 0.69703700 0.90592800
0.93671100 0.57568100 0.05064590
0.93838300 0.85995700 0.07341710
0.33374100 0.77623700 0.52051900
0.83151100 0.75559500 0.34087600
0.08701050 0.11924600 0.53317200
0.44278700 0.72059800 0.13713900
0.02207920 0.70154900 0.66254300
0.95125800 0.85940800 0.30160500
0.89782000 0.76171000 0.97952200
0.89321500 0.70512700 0.77698400
0.93523800 0.91610400 0.57456400
position of ions in cartesian coordinates (Angst):
1.07734464 0.95062995 1.50511045
4.56337150 2.51303304 1.96078221
1.28042051 3.70724005 4.37461802
3.64553890 3.33586445 6.44390455
1.85697404 6.81503118 4.73465816
11.42540698 3.15468336 8.97925373
1.70020766 2.82523701 10.07236959
4.57763609 2.71741209 7.52699771
5.54767613 0.68169363 13.46022152
9.36736788 5.62381797 4.67392193
3.58350154 6.80355226 13.01134065
0.84098154 4.97425889 8.98419008
1.59658527 1.62947707 12.79718201
3.21614437 8.52775837 10.77914083
0.17175141 9.44826459 11.42112583
15.56072876 14.18860664 11.64386172
3.40377734 1.30235852 4.46915872
12.21567478 15.79467762 4.82355343
15.80506787 10.51850896 10.44623699
3.64164855 2.47127990 3.31722934
3.56704364 9.53642967 13.57988035
6.48291121 4.78327990 4.50431320
10.71188939 3.14021065 7.89601056
11.66561560 2.23235205 0.97397112
9.14990895 3.54570279 0.50483620
3.21039691 2.31774746 10.00221065
9.16950475 9.10649081 2.46344479
9.14425755 8.50380795 13.32580816
5.76399837 7.26983300 2.30362694
10.87959035 6.76235946 2.35229502
2.24320658 15.01126194 5.14219366
3.55466818 6.06738103 7.90907417
8.87022056 7.14262041 12.88628182
8.58915534 5.94719667 12.41430100
7.34794403 10.49771243 0.54890611
4.79391030 13.26955730 1.96807765
4.66620141 12.28208276 4.76763082
5.73037813 10.99956659 11.74842514
5.53357164 13.27506461 0.83168006
4.18980258 12.85998270 11.24498529
2.07385662 13.92286264 5.94506015
15.79850392 15.67703879 9.01588092
12.11675122 4.99369459 10.94779501
12.95762549 5.02142328 2.70172610
13.19599301 12.45873312 2.96920281
14.42716627 13.38636363 2.57205819
9.16835206 12.75673654 13.55566222
8.21129583 9.57566929 9.08387169
15.46236554 13.20649533 7.11707585
14.46594161 6.53105220 9.53644800
13.58409868 11.35009764 12.15497882
15.25438432 11.76458719 7.88338332
2.21989655 2.46583662 6.07699169
14.36226319 14.96923664 2.63118534
11.71868756 15.55272394 6.39624556
0.75005479 2.37299673 8.69503160
1.30644898 14.04173421 7.86635154
0.85696716 3.07228175 12.49264175
15.66688868 5.16234013 0.82605371
2.53765586 8.55497476 1.07885363
0.87912610 6.00435108 3.73270119
4.21679484 7.93135129 4.75494903
1.75913914 6.19928445 7.50196140
3.03457905 6.94808729 11.33915782
14.83843789 9.36461422 12.59393244
2.46273075 12.21058372 5.40975219
1.01804974 9.63621775 4.08840498
0.45787728 10.12853016 7.11863039
0.97587715 15.47091469 11.03742664
3.85729839 2.16234190 0.36479514
7.89552171 3.89921163 13.03051333
6.89751284 2.63947717 2.28190426
7.49718589 3.21705692 5.94167834
3.65082208 13.65423691 9.86378822
3.88862926 0.98558700 10.52962317
4.20166573 5.62021580 0.57633969
4.13813948 4.68525288 4.62281294
10.51806069 8.97196181 1.47446961
9.46734808 8.49397803 8.95839013
4.84835909 3.92272979 8.85112672
1.07980693 11.74675245 10.89309968
7.99924817 10.32672949 2.94431650
5.31508809 10.76877163 4.34958170
5.34790785 13.91940456 3.33246113
4.71607144 7.33340728 7.78142444
5.67767440 10.97483170 0.52204799
5.57449228 9.37064986 9.87213365
4.75758443 14.52232756 13.42557159
9.32178844 0.64777401 1.37759708
13.05299491 1.56655439 1.42394699
8.35579884 13.96941867 0.41508321
11.45889914 15.31318772 3.33697476
10.64813900 3.17181368 6.07427806
13.65446104 14.83238624 8.95978104
13.98510812 11.81658650 9.06217628
12.91151773 3.35995895 9.82469285
11.28460220 4.40572459 0.44348224
14.34740625 9.72865740 2.08210468
7.32157615 6.10780537 3.67866040
13.97508608 6.92344845 3.28694304
10.72745075 6.62925532 4.48507233
0.27229995 8.31580676 9.49084810
10.59439464 6.07367282 10.53044135
13.82433932 6.14342682 12.13721068
8.57921335 10.16594468 12.02154729
14.89144580 13.66145725 13.03907695
11.67333225 11.75631021 3.43954727
14.52259973 13.47126274 5.57882910
2.41955276 3.22683881 12.90353179
2.74277136 7.01166156 0.84032140
15.88705323 3.97288799 13.47906693
15.43801488 6.57278933 3.95033710
2.80146270 3.91352424 3.62508324
4.10222986 1.68511057 8.68832252
6.06542786 1.37613254 12.40632375
9.17544433 5.71105450 10.77352266
12.58990009 1.27832005 13.55594859
5.94481124 8.21257661 1.45201056
1.96816099 8.85001639 2.49130382
2.11858755 8.51957744 4.65213106
3.39974291 5.99663444 4.30549543
0.20250432 9.75771490 5.58508818
5.53855064 7.40943705 4.01363696
4.39477399 1.10475795 5.33221599
6.30552441 3.14280421 7.44200243
1.52934318 11.24015944 6.58887242
5.00030657 8.01130342 6.09426892
1.26744630 4.47027545 9.90333359
4.87848923 5.42731566 8.89360391
3.99634211 8.38053373 12.30186942
3.99552562 13.39622556 3.54627886
4.01773098 14.29545497 12.10348802
1.74285733 11.28213672 4.48444506
2.44766568 15.93075955 4.16195937
5.61995965 1.32832936 1.36313984
2.61498242 13.42894927 8.58069093
6.05454130 7.62756839 9.00010368
1.51013001 15.19979145 9.01676728
2.64693766 12.03167600 10.90898601
0.83871137 13.21971929 11.21446718
0.31180693 2.97433478 3.86821909
1.94547533 0.77214809 11.41539857
7.05453538 5.20851193 12.63414599
13.58555555 0.04884205 1.42130154
7.81028640 5.34328107 5.49233383
9.77546959 4.99769700 13.38803076
4.51423792 4.07350857 1.01857012
8.22980298 1.79826670 6.23758680
3.23598031 5.07844962 6.45497725
11.68426683 13.23018960 2.78400775
9.11720126 3.42338914 7.25619374
10.04134166 6.47053576 9.01024911
12.45690802 15.45186322 7.93856956
7.68529914 3.77259139 1.52720131
11.67139508 5.36282884 1.67088737
4.47278896 9.38462627 4.03613691
8.27093174 9.10083941 1.02250011
5.35599272 5.74526709 1.67469191
6.79090465 10.32069386 4.09580951
9.42581907 6.13105137 3.03674357
10.41948934 8.03283639 10.07037869
6.63474663 9.38781219 8.77324962
10.62044233 10.07265652 2.66271255
7.05823360 10.04207811 11.44400760
5.53821443 13.02816396 6.10913253
8.92976041 10.23214454 10.39752800
2.65274916 10.50879110 13.50593051
8.00710890 1.58367670 2.02449117
13.09157814 10.86691072 2.28454971
6.96694664 3.23772536 3.85470548
6.81914565 14.33439041 0.53549750
4.17688281 8.68298783 9.40054829
13.17665336 13.16778402 9.14456701
4.14945829 15.66413502 9.75682481
14.97621684 15.38326191 10.55265494
5.60305347 11.95579031 11.19575813
10.35631530 16.00667726 2.37292680
9.97387704 2.01767880 0.71672439
0.57413447 1.25854814 2.50649470
8.89172150 15.45743457 0.43763907
13.36478263 14.56475311 5.37842953
10.65619185 4.51402979 5.16466634
12.90905225 3.78732026 3.25852492
9.47492063 2.64114217 5.19946627
12.31371781 0.67903763 3.25429766
15.74712899 1.25562158 8.61467268
1.56672249 0.69322698 0.53066615
11.47471667 3.30831186 10.71155915
13.67452112 7.50619931 9.15531244
12.45777254 5.24853602 12.73520487
0.70113414 5.71886720 1.93858226
13.73106716 8.33791607 2.68618068
13.80541593 7.99798340 12.44880093
14.47216936 5.28675103 1.90552779
1.08001986 6.59067209 6.21912320
12.54324800 6.44997939 3.90685082
15.42563943 9.89575001 3.20010686
15.93298489 6.39208853 8.74979512
10.62063444 14.71453929 6.82993555
0.55052826 8.92470136 8.00189670
13.68449512 5.19184589 10.18536026
14.91645286 5.97543768 13.28380825
8.21942873 11.48446654 12.94114080
1.45415711 8.41586700 10.74427272
12.29999755 11.15931077 12.35353749
14.99640499 9.21644501 0.69062445
15.02317311 13.76760116 1.00114015
5.34307294 12.42727418 7.09797134
13.31219097 12.09680321 4.64829925
1.39300670 1.90908542 7.27051189
7.08886004 11.53651387 1.87007332
0.35348002 11.23154626 9.03465815
15.22929721 13.75881187 4.11278675
14.37377412 12.19470215 13.35708992
14.30004974 11.28882875 10.59521394
14.97282280 14.66649436 7.83494706
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 63589
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 63494
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 63494
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 63489
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 63489
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 63492
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 63479
k-point 8 : 0.0000 0.3333 0.3333 plane waves: 63479
k-point 9 : -0.3333 0.0000 0.3333 plane waves: 63479
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 63479
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 63519
k-point 12 : -0.3333 0.3333 0.3333 plane waves: 63519
k-point 13 : -0.3333-0.3333 0.3333 plane waves: 63519
k-point 14 : 0.3333-0.3333 0.3333 plane waves: 63519
maximum and minimum number of plane-waves per node : 63589 63479
maximum number of plane-waves: 63589
maximum index in each direction:
IXMAX= 26 IYMAX= 26 IZMAX= 22
IXMIN= -26 IYMIN= -26 IZMIN= -22
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 108 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 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 28738049. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23673. kBytes
fftplans : 62766. kBytes
grid : 133939. kBytes
one-center: 663. kBytes
wavefun : 28487008. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 53 NGY = 53 NGZ = 45
(NGX =160 NGY =160 NGZ =140)
gives a total of 126405 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1080.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1383