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 2024.04.22 22:43:24
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
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 = 0.77 1.25
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ru 04Feb2005
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 Ru 04Feb2005
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 13.98
optimisation between [QCUT,QGAM] = [ 10.21, 20.42] = [ 29.18,116.73] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 8 10.208 61.733 0.32E-03 0.51E-03 0.21E-06
2 8 10.208 59.886 0.33E-03 0.53E-03 0.22E-06
0 9 10.208 23.358 0.41E-03 0.22E-03 0.14E-06
0 9 10.208 11.320 0.34E-03 0.18E-03 0.11E-06
1 9 10.208 14.765 0.25E-03 0.44E-03 0.23E-06
1 9 10.208 8.283 0.19E-03 0.33E-03 0.18E-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 Ru 04Feb2005 :
energy of atom 2 EATOM= -454.8837
kinetic energy error for atom= 0.0033 (will be added to EATOM!!)
POSCAR: No title
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 0.226 0.331 0.262- 4 1.42 57 1.42 63 1.42
2 0.102 0.337 0.719- 3 1.42 6 1.42 12 1.43
3 0.018 0.337 0.719- 2 1.42 163 1.42 165 1.43
4 0.142 0.331 0.262- 8 1.42 1 1.42 10 1.42
5 0.017 0.372 0.268- 10 1.42 157 1.42 169 1.43
6 0.143 0.296 0.713- 9 1.42 14 1.42 2 1.42
7 0.227 0.378 0.710- 67 1.42 12 1.42 55 1.43
8 0.101 0.290 0.268- 11 1.42 4 1.42 16 1.43
9 0.227 0.296 0.713- 6 1.42 69 1.42 55 1.42
10 0.101 0.372 0.268- 5 1.42 18 1.42 4 1.42
11 0.017 0.290 0.269- 8 1.42 175 1.42 157 1.42
12 0.143 0.378 0.711- 20 1.42 7 1.42 2 1.43
13 0.226 0.411 0.287- 73 1.42 18 1.42 57 1.43
14 0.102 0.257 0.696- 17 1.42 6 1.42 22 1.42
15 0.018 0.416 0.692- 20 1.42 179 1.42 163 1.42
16 0.143 0.252 0.288- 19 1.42 24 1.42 8 1.43
17 0.018 0.257 0.696- 14 1.42 165 1.42 181 1.43
18 0.142 0.411 0.287- 13 1.42 10 1.42 26 1.42
19 0.226 0.252 0.288- 16 1.42 79 1.42 63 1.43
20 0.102 0.416 0.691- 12 1.42 15 1.42 28 1.43
21 0.017 0.446 0.317- 26 1.42 169 1.42 185 1.42
22 0.143 0.222 0.666- 25 1.42 30 1.42 14 1.42
23 0.226 0.452 0.661- 28 1.42 67 1.43 83 1.43
24 0.101 0.217 0.320- 27 1.42 16 1.42 32 1.42
25 0.227 0.222 0.666- 22 1.42 85 1.42 69 1.43
26 0.101 0.445 0.317- 21 1.42 34 1.42 18 1.42
27 0.018 0.217 0.320- 24 1.42 191 1.42 175 1.42
28 0.143 0.451 0.660- 23 1.42 36 1.42 20 1.43
29 0.225 0.474 0.357- 34 1.42 89 1.42 73 1.42
30 0.102 0.193 0.625- 33 1.42 38 1.42 22 1.42
31 0.018 0.478 0.619- 36 1.42 195 1.42 179 1.43
32 0.143 0.190 0.362- 35 1.42 24 1.42 40 1.43
33 0.018 0.194 0.625- 30 1.42 197 1.42 181 1.42
34 0.142 0.474 0.358- 29 1.42 26 1.42 42 1.42
35 0.226 0.190 0.362- 32 1.42 79 1.42 95 1.43
36 0.101 0.479 0.619- 31 1.42 28 1.42 44 1.43
37 0.017 0.496 0.405- 42 1.41 185 1.42 201 1.42
38 0.143 0.173 0.577- 41 1.42 30 1.42 46 1.43
39 0.226 0.502 0.572- 44 1.42 83 1.42 99 1.48
40 0.101 0.171 0.411- 43 1.42 48 1.42 32 1.43
41 0.227 0.173 0.576- 38 1.42 85 1.42 101 1.43
42 0.100 0.496 0.405- 37 1.41 34 1.42 50 1.44
43 0.018 0.171 0.411- 40 1.42 207 1.42 191 1.43
44 0.143 0.500 0.570- 39 1.42 36 1.43 52 1.43
45 0.225 0.512 0.458- 50 1.43 89 1.45 99 1.50
46 0.101 0.162 0.522- 49 1.42 48 1.42 38 1.43
47 0.018 0.509 0.515- 52 1.41 195 1.43 201 1.43
48 0.143 0.161 0.466- 51 1.42 46 1.42 40 1.42
49 0.018 0.162 0.522- 46 1.42 207 1.42 197 1.43
50 0.141 0.511 0.459- 45 1.43 42 1.44 52 1.44
51 0.226 0.161 0.466- 48 1.42 95 1.42 101 1.42
52 0.100 0.510 0.516- 47 1.41 44 1.43 50 1.44
53 0.476 0.331 0.263- 56 1.42 115 1.42 109 1.42
54 0.351 0.337 0.719- 55 1.42 64 1.42 58 1.43
55 0.268 0.337 0.718- 54 1.42 9 1.42 7 1.43
56 0.393 0.331 0.262- 53 1.42 62 1.42 60 1.42
57 0.268 0.372 0.268- 62 1.42 1 1.42 13 1.43
58 0.393 0.296 0.714- 61 1.42 66 1.42 54 1.43
59 0.476 0.377 0.713- 119 1.42 64 1.42 107 1.43
60 0.351 0.290 0.269- 63 1.42 56 1.42 68 1.43
61 0.476 0.296 0.715- 58 1.42 107 1.42 121 1.42
62 0.351 0.372 0.268- 57 1.42 56 1.42 70 1.43
63 0.268 0.290 0.269- 60 1.42 1 1.42 19 1.43
64 0.393 0.378 0.712- 59 1.42 54 1.42 72 1.43
65 0.476 0.412 0.287- 70 1.42 125 1.42 109 1.43
66 0.351 0.257 0.696- 69 1.42 58 1.42 74 1.43
67 0.268 0.417 0.692- 7 1.42 72 1.43 23 1.43
68 0.393 0.252 0.289- 71 1.42 76 1.42 60 1.43
69 0.268 0.257 0.695- 66 1.42 9 1.42 25 1.43
70 0.393 0.411 0.287- 65 1.42 78 1.42 62 1.43
71 0.476 0.252 0.289- 68 1.42 131 1.42 115 1.43
72 0.352 0.417 0.692- 80 1.42 67 1.43 64 1.43
73 0.267 0.445 0.317- 13 1.42 29 1.42 78 1.42
74 0.393 0.222 0.666- 77 1.42 82 1.42 66 1.43
75 0.476 0.450 0.663- 80 1.41 119 1.41 135 1.44
76 0.351 0.217 0.320- 79 1.42 68 1.42 84 1.42
77 0.476 0.222 0.666- 74 1.42 137 1.42 121 1.43
78 0.351 0.446 0.316- 86 1.42 70 1.42 73 1.42
79 0.268 0.217 0.320- 76 1.42 35 1.42 19 1.42
80 0.394 0.452 0.664- 75 1.41 72 1.42 88 1.48
81 0.475 0.478 0.353- 86 1.41 125 1.42 141 1.45
82 0.352 0.193 0.625- 85 1.42 90 1.42 74 1.42
83 0.267 0.483 0.622- 39 1.42 23 1.43 88 1.46
84 0.393 0.190 0.362- 87 1.42 76 1.42 92 1.42
85 0.268 0.193 0.625- 82 1.42 25 1.42 41 1.42
86 0.392 0.477 0.353- 81 1.41 78 1.42 94 1.45
87 0.476 0.190 0.362- 84 1.42 131 1.42 147 1.43
88 0.353 0.486 0.627- 83 1.46 96 1.46 80 1.48
89 0.266 0.497 0.404- 29 1.42 94 1.44 45 1.45
90 0.393 0.173 0.577- 93 1.42 82 1.42 98 1.43
91 0.478 0.498 0.571- 135 1.44 96 1.45 151 1.46
92 0.351 0.171 0.411- 95 1.42 100 1.42 84 1.42
93 0.477 0.173 0.577- 90 1.42 137 1.42 153 1.42
94 0.350 0.500 0.401- 89 1.44 102 1.45 86 1.45
95 0.268 0.171 0.411- 92 1.42 51 1.42 35 1.43
96 0.392 0.499 0.570- 104 1.43 91 1.45 88 1.46
97 0.476 0.509 0.457- 141 1.45 102 1.45 151 1.46
98 0.351 0.162 0.522- 101 1.42 100 1.42 90 1.43
99 0.267 0.519 0.518- 104 1.46 39 1.48 45 1.50
100 0.393 0.161 0.466- 103 1.42 98 1.42 92 1.42
101 0.268 0.162 0.522- 98 1.42 51 1.42 41 1.43
102 0.391 0.509 0.457- 94 1.45 104 1.45 97 1.45
103 0.476 0.161 0.466- 100 1.42 147 1.42 153 1.42
104 0.352 0.510 0.516- 96 1.43 102 1.45 99 1.46
105 0.726 0.332 0.263- 108 1.42 161 1.42 167 1.42
106 0.602 0.337 0.721- 107 1.42 110 1.42 116 1.43
107 0.518 0.337 0.721- 106 1.42 61 1.42 59 1.43
108 0.642 0.332 0.264- 105 1.42 112 1.42 114 1.42
109 0.518 0.373 0.269- 114 1.42 53 1.42 65 1.43
110 0.643 0.296 0.715- 113 1.42 106 1.42 118 1.42
111 0.727 0.377 0.713- 116 1.42 159 1.42 171 1.42
112 0.601 0.291 0.270- 115 1.42 108 1.42 120 1.43
113 0.727 0.296 0.715- 173 1.42 110 1.42 159 1.43
114 0.601 0.373 0.270- 109 1.42 108 1.42 122 1.43
115 0.518 0.291 0.270- 112 1.42 53 1.42 71 1.43
116 0.643 0.377 0.713- 124 1.42 111 1.42 106 1.43
117 0.726 0.412 0.288- 122 1.42 177 1.42 161 1.43
118 0.602 0.257 0.697- 121 1.42 110 1.42 126 1.43
119 0.518 0.416 0.693- 75 1.41 59 1.42 124 1.43
120 0.643 0.252 0.289- 123 1.42 128 1.42 112 1.43
121 0.518 0.257 0.697- 118 1.42 61 1.42 77 1.43
122 0.643 0.412 0.288- 117 1.42 130 1.43 114 1.43
123 0.726 0.252 0.289- 120 1.42 183 1.42 167 1.42
124 0.602 0.416 0.693- 116 1.42 132 1.43 119 1.43
125 0.517 0.447 0.315- 81 1.42 65 1.42 130 1.43
126 0.643 0.222 0.666- 129 1.42 134 1.42 118 1.43
127 0.727 0.450 0.661- 132 1.41 171 1.42 187 1.43
128 0.601 0.218 0.320- 131 1.42 120 1.42 136 1.42
129 0.727 0.222 0.666- 126 1.42 189 1.42 173 1.43
130 0.601 0.448 0.316- 138 1.42 122 1.43 125 1.43
131 0.518 0.218 0.320- 128 1.42 87 1.42 71 1.42
132 0.644 0.450 0.661- 127 1.41 140 1.42 124 1.43
133 0.726 0.477 0.355- 138 1.41 177 1.43 193 1.44
134 0.602 0.193 0.625- 137 1.42 142 1.42 126 1.42
135 0.519 0.478 0.621- 140 1.43 75 1.44 91 1.44
136 0.643 0.190 0.362- 139 1.42 128 1.42 144 1.42
137 0.518 0.193 0.625- 134 1.42 77 1.42 93 1.42
138 0.643 0.478 0.354- 133 1.41 130 1.42 146 1.45
139 0.726 0.190 0.362- 136 1.42 183 1.42 199 1.43
140 0.603 0.478 0.620- 132 1.42 148 1.43 135 1.43
141 0.517 0.502 0.400- 97 1.45 81 1.45 146 1.46
142 0.643 0.173 0.577- 145 1.42 134 1.42 150 1.43
143 0.727 0.498 0.570- 148 1.41 187 1.42 203 1.43
144 0.601 0.171 0.411- 147 1.42 152 1.42 136 1.42
145 0.727 0.173 0.577- 142 1.42 189 1.42 205 1.43
146 0.602 0.504 0.400- 138 1.45 141 1.46 154 1.47
147 0.518 0.171 0.411- 144 1.42 103 1.42 87 1.43
148 0.644 0.498 0.570- 143 1.41 140 1.43 156 1.45
149 0.727 0.510 0.458- 193 1.43 203 1.43 154 1.44
150 0.601 0.162 0.522- 153 1.42 152 1.42 142 1.43
151 0.518 0.509 0.515- 156 1.43 91 1.46 97 1.46
152 0.643 0.161 0.466- 155 1.42 150 1.42 144 1.42
153 0.518 0.162 0.522- 150 1.42 103 1.42 93 1.42
154 0.643 0.513 0.457- 149 1.44 156 1.46 146 1.47
155 0.726 0.161 0.466- 152 1.42 199 1.42 205 1.42
156 0.602 0.511 0.516- 151 1.43 148 1.45 154 1.46
157 0.976 0.331 0.262- 160 1.42 5 1.42 11 1.42
158 0.852 0.337 0.720- 159 1.42 162 1.42 168 1.43
159 0.768 0.337 0.721- 158 1.42 111 1.42 113 1.43
160 0.892 0.331 0.262- 157 1.42 164 1.42 166 1.42
161 0.767 0.372 0.269- 166 1.42 105 1.42 117 1.43
162 0.893 0.296 0.715- 165 1.42 158 1.42 170 1.42
163 0.977 0.378 0.712- 168 1.42 3 1.42 15 1.42
164 0.851 0.290 0.269- 167 1.42 160 1.42 172 1.43
165 0.977 0.296 0.714- 162 1.42 17 1.42 3 1.43
166 0.851 0.372 0.268- 161 1.42 174 1.42 160 1.42
167 0.767 0.291 0.269- 164 1.42 105 1.42 123 1.42
168 0.893 0.378 0.712- 163 1.42 176 1.42 158 1.43
169 0.976 0.411 0.287- 174 1.42 21 1.42 5 1.43
170 0.852 0.257 0.696- 173 1.42 162 1.42 178 1.42
171 0.768 0.416 0.693- 176 1.42 127 1.42 111 1.42
172 0.893 0.252 0.288- 175 1.42 180 1.42 164 1.43
173 0.768 0.257 0.697- 170 1.42 113 1.42 129 1.43
174 0.892 0.411 0.287- 169 1.42 182 1.42 166 1.42
175 0.976 0.252 0.288- 172 1.42 11 1.42 27 1.42
176 0.852 0.416 0.692- 171 1.42 168 1.42 184 1.43
177 0.768 0.447 0.317- 182 1.42 117 1.42 133 1.43
178 0.893 0.222 0.666- 181 1.42 170 1.42 186 1.42
179 0.976 0.450 0.660- 184 1.42 15 1.42 31 1.43
180 0.851 0.218 0.320- 183 1.42 172 1.42 188 1.42
181 0.977 0.222 0.666- 178 1.42 33 1.42 17 1.43
182 0.851 0.446 0.317- 177 1.42 190 1.42 174 1.42
183 0.768 0.218 0.320- 180 1.42 139 1.42 123 1.42
184 0.893 0.450 0.660- 179 1.42 192 1.42 176 1.43
185 0.976 0.475 0.357- 190 1.41 21 1.42 37 1.42
186 0.852 0.194 0.625- 189 1.42 194 1.42 178 1.42
187 0.768 0.478 0.619- 192 1.41 143 1.42 127 1.43
188 0.893 0.190 0.362- 191 1.42 180 1.42 196 1.42
189 0.768 0.194 0.625- 186 1.42 129 1.42 145 1.42
190 0.893 0.475 0.357- 185 1.41 182 1.42 198 1.43
191 0.976 0.190 0.362- 188 1.42 27 1.42 43 1.43
192 0.851 0.478 0.619- 187 1.41 184 1.42 200 1.42
193 0.768 0.498 0.404- 198 1.41 149 1.43 133 1.44
194 0.893 0.173 0.577- 197 1.42 186 1.42 202 1.43
195 0.976 0.498 0.570- 200 1.41 31 1.42 47 1.43
196 0.851 0.171 0.411- 199 1.42 204 1.42 188 1.42
197 0.977 0.173 0.577- 194 1.42 33 1.42 49 1.43
198 0.851 0.497 0.405- 193 1.41 190 1.43 206 1.43
199 0.768 0.171 0.411- 196 1.42 155 1.42 139 1.43
200 0.893 0.498 0.570- 195 1.41 192 1.42 208 1.43
201 0.976 0.508 0.459- 206 1.41 37 1.42 47 1.43
202 0.851 0.162 0.522- 205 1.42 204 1.42 194 1.43
203 0.768 0.509 0.515- 208 1.41 149 1.43 143 1.43
204 0.893 0.161 0.466- 207 1.42 202 1.42 196 1.42
205 0.768 0.162 0.522- 202 1.42 155 1.42 145 1.43
206 0.893 0.508 0.459- 201 1.41 208 1.43 198 1.43
207 0.976 0.161 0.466- 204 1.42 43 1.42 49 1.42
208 0.851 0.508 0.515- 203 1.41 206 1.43 200 1.43
209 0.482 0.600 0.422- 216 2.09 210 2.29 211 2.47
210 0.616 0.607 0.418- 209 2.29 211 2.65
211 0.540 0.610 0.524- 213 2.37 209 2.47 214 2.55 210 2.65
212 0.388 0.585 0.656- 213 2.29 214 2.39
213 0.514 0.577 0.619- 212 2.29 211 2.37 214 2.61
214 0.395 0.600 0.550- 217 2.19 212 2.39 211 2.55 213 2.61
215 0.220 0.604 0.422- 217 2.25 216 2.42
216 0.361 0.607 0.406- 209 2.09 215 2.42 217 2.55
217 0.289 0.625 0.505- 214 2.19 215 2.25 216 2.55
LATTYP: Found a simple orthorhombic cell.
ALAT = 17.0000000000
B/A-ratio = 1.2941176471
C/A-ratio = 1.7647058824
Lattice vectors:
A1 = ( -17.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 22.0000000000)
A3 = ( 0.0000000000, 30.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 11220.0000
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
position of ions in fractional coordinates (direct lattice)
0.226159220 0.331113600 0.261762960
0.101793490 0.337112390 0.718679630
0.018389650 0.336943800 0.719307580
0.142496440 0.331068210 0.261629860
0.017321310 0.372114250 0.267876380
0.143177750 0.296092570 0.713319340
0.226698180 0.378361280 0.710332310
0.101060050 0.290217350 0.268414400
0.226686480 0.296230990 0.713048880
0.100841840 0.372020340 0.267906170
0.017472910 0.290269780 0.268523820
0.143117890 0.378041200 0.710676940
0.225784810 0.410797060 0.287141430
0.101730470 0.257002080 0.695715610
0.018095520 0.416287800 0.691605630
0.142695050 0.251532680 0.288096650
0.018218960 0.256894030 0.696001500
0.142219530 0.410710830 0.287100290
0.226201500 0.251536920 0.288157940
0.101569640 0.416496300 0.691189130
0.017174540 0.445646240 0.316964540
0.143155600 0.222067950 0.665711550
0.226275210 0.452292520 0.661192520
0.101251060 0.217456730 0.319707420
0.226553410 0.222083970 0.665649510
0.100593200 0.445297350 0.317479310
0.017652740 0.217481180 0.319736660
0.142851760 0.451153160 0.660199320
0.224979350 0.474085510 0.357427440
0.101601090 0.193483420 0.625246890
0.017658720 0.478445920 0.618879830
0.142800600 0.189909650 0.361557000
0.018044130 0.193502610 0.625317050
0.141655070 0.474024950 0.357685170
0.226286040 0.189873570 0.361553600
0.101056680 0.478927560 0.618841380
0.017216940 0.496114560 0.405059310
0.143027310 0.172976650 0.576504370
0.225907230 0.502099280 0.572306360
0.101327110 0.170696490 0.411378330
0.226505260 0.172950560 0.576495960
0.100219180 0.496296720 0.405084030
0.017859250 0.170714960 0.411410180
0.142696590 0.499869290 0.570322950
0.225451730 0.511837990 0.458344550
0.101434860 0.161933050 0.522268590
0.017549530 0.509015490 0.515457280
0.142870020 0.161152060 0.466068120
0.017981810 0.161988030 0.522306440
0.141163770 0.510948200 0.458583460
0.226425410 0.161111460 0.466063470
0.100321840 0.510277280 0.515733770
0.476270100 0.331497970 0.262988760
0.351390090 0.337067490 0.718751340
0.268089380 0.337286810 0.718085400
0.392681410 0.331284480 0.262465440
0.267623340 0.372045990 0.268080560
0.392881640 0.295935470 0.714006830
0.476367210 0.377379690 0.713020850
0.351265370 0.290355650 0.268962150
0.476471870 0.295584880 0.714804530
0.351108800 0.372194400 0.268244600
0.267745410 0.290239710 0.268658470
0.392890850 0.378012830 0.711834020
0.476059290 0.411724670 0.286727050
0.351493940 0.256964540 0.695753250
0.267789200 0.417236830 0.691600000
0.392795150 0.251643140 0.288557190
0.268077100 0.257088690 0.695471440
0.392500410 0.411314240 0.286559920
0.476224900 0.251742050 0.288771530
0.351682900 0.417034890 0.692437950
0.266881480 0.445472620 0.317252620
0.393052650 0.221987180 0.665888130
0.476287810 0.449768780 0.662915580
0.351318690 0.217443890 0.319857830
0.476489940 0.221892840 0.666075770
0.350673610 0.446166500 0.316069150
0.267733150 0.217424050 0.319770690
0.393587260 0.452098510 0.663873980
0.475063510 0.477537990 0.352631480
0.351573490 0.193474090 0.625259360
0.266959300 0.482621990 0.621891090
0.392830080 0.189824990 0.361639270
0.268018970 0.193472260 0.625224260
0.392148450 0.476577310 0.353407490
0.476292180 0.189813920 0.361673580
0.352637900 0.486006010 0.626682280
0.265725950 0.497099570 0.404072340
0.393044790 0.172987860 0.576532900
0.477587470 0.497564320 0.570759420
0.351330640 0.170573430 0.411402370
0.476517640 0.173024310 0.576569030
0.350009500 0.499796300 0.401205660
0.267857750 0.170613990 0.411379120
0.392490140 0.499230960 0.570480360
0.476372910 0.508942680 0.456745600
0.351461180 0.161879980 0.522299090
0.267416600 0.518649280 0.517556030
0.392894600 0.161076490 0.466111140
0.267992830 0.161873630 0.522272680
0.391191580 0.509458720 0.457151890
0.476447160 0.161083090 0.466148590
0.352130720 0.509987340 0.515613580
0.725975890 0.331522050 0.263205720
0.601500700 0.336518090 0.720808950
0.517995650 0.336502110 0.720741790
0.642440600 0.331635350 0.263561170
0.517625120 0.372509970 0.269118150
0.643047980 0.295549720 0.715166010
0.726886810 0.377480930 0.712870260
0.601100570 0.290667170 0.269902890
0.726713990 0.295593780 0.715053560
0.601033930 0.372621350 0.269641760
0.517709960 0.290592430 0.269752680
0.643269570 0.377418440 0.712914840
0.725962270 0.411570790 0.287527670
0.601522090 0.256586800 0.696738060
0.518117230 0.415536560 0.692948820
0.642655470 0.251827960 0.288943930
0.517992570 0.256615000 0.696596070
0.642520500 0.411809450 0.287853770
0.726064510 0.251791460 0.288820410
0.602023560 0.415688990 0.692630080
0.517236860 0.447371060 0.315361530
0.643082200 0.221889610 0.666275210
0.727111620 0.449924750 0.660851510
0.601270750 0.217534750 0.320092180
0.726565810 0.221923460 0.666230430
0.601444110 0.447609540 0.316251930
0.517732420 0.217511970 0.320067630
0.644012810 0.449842950 0.661360460
0.726254250 0.476861770 0.355200510
0.601581750 0.193489210 0.625458490
0.518830880 0.477738300 0.621231430
0.642823900 0.189846210 0.361723140
0.518003290 0.193472710 0.625407250
0.643246210 0.478201090 0.353711270
0.726273550 0.189868890 0.361701220
0.603010940 0.477702670 0.619740090
0.516523020 0.502013150 0.399562010
0.643032330 0.173103130 0.576631690
0.726877430 0.497800760 0.569602830
0.601350310 0.170578140 0.411483110
0.726518940 0.173118240 0.576620880
0.602221870 0.503897380 0.399804400
0.517884100 0.170560310 0.411466860
0.643919510 0.497823480 0.570181540
0.727285320 0.510397750 0.458017390
0.601470760 0.161990930 0.522392260
0.518269260 0.509118510 0.514635910
0.642910570 0.161151150 0.466194930
0.518009810 0.161950530 0.522359540
0.642977090 0.513459650 0.457330220
0.726454720 0.161180280 0.466182880
0.602241740 0.511105490 0.515861080
0.975881160 0.331185610 0.261800210
0.851838600 0.336727210 0.720268140
0.768348260 0.336649000 0.720534580
0.892279920 0.331311110 0.262163780
0.767375660 0.372456700 0.268998750
0.893303150 0.295724850 0.714655260
0.976854410 0.377736310 0.711872390
0.850917240 0.290441530 0.269091070
0.976849840 0.295830370 0.714281420
0.850771020 0.372316130 0.268443940
0.767458160 0.290562130 0.269480910
0.893365060 0.377618350 0.712374340
0.975786710 0.411041590 0.286640920
0.851729250 0.256744980 0.696442220
0.768465320 0.415896760 0.692531930
0.892570380 0.251672190 0.288399450
0.768152760 0.256712820 0.696575740
0.892334970 0.411244810 0.286815280
0.976044180 0.251617280 0.288221930
0.851908030 0.416006030 0.692305140
0.767585520 0.446629900 0.316770970
0.893171490 0.221986270 0.666104820
0.976433710 0.450391340 0.660320840
0.851217180 0.217529300 0.319907250
0.976631720 0.221998920 0.665996090
0.851130170 0.446233570 0.316681110
0.767652570 0.217538820 0.320007200
0.893099520 0.450166530 0.660482190
0.975875150 0.474760930 0.356828800
0.851598520 0.193534230 0.625402900
0.768268650 0.477685860 0.618743560
0.892789850 0.189923990 0.361635120
0.768025470 0.193546190 0.625451010
0.892681010 0.475173110 0.356524750
0.976265270 0.189944130 0.361580350
0.851477000 0.477803380 0.618862020
0.768196580 0.498074040 0.404013670
0.893014960 0.173115680 0.576592880
0.975850870 0.498219580 0.569770480
0.851347850 0.170689100 0.411454330
0.976513840 0.173070950 0.576552080
0.851297830 0.496730380 0.404596140
0.767879220 0.170647210 0.411486960
0.892747920 0.497778190 0.569568620
0.975805610 0.507923320 0.459019780
0.851450460 0.162042740 0.522358000
0.768102120 0.508761030 0.514799720
0.892888270 0.161228850 0.466149270
0.767996410 0.162044960 0.522392070
0.892870550 0.507794480 0.458856950
0.976430750 0.161225410 0.466108560
0.851110460 0.508178860 0.515059900
0.482209870 0.599844230 0.421617350
0.616363750 0.607448630 0.418355920
0.540156610 0.610345460 0.523615560
0.388179630 0.584930980 0.656169910
0.513655430 0.577498980 0.619181520
0.395332770 0.599886600 0.549652370
0.220484490 0.604361580 0.422201920
0.361343660 0.606689090 0.406305910
0.289383400 0.625220890 0.504758420
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
----------------------------------------------------------------------------------------
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)
0.058823529 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 1.000000000
Length of vectors
0.058823529 0.033333333 0.045454545
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= 561
number of dos NEDOS = 301 number of ions NIONS = 217
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1794 max aug-charges IRDMAX= 8402
dimension x,y,z NGX = 84 NGY = 150 NGZ = 108
dimension x,y,z NGXF= 168 NGYF= 300 NGZF= 216
support grid NGXF= 168 NGYF= 300 NGZF= 216
ions per type = 208 9
NGX,Y,Z is equivalent to a cutoff of 8.21, 8.31, 8.16 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.43, 16.62, 16.32 a.u.
SYSTEM = No title
POSCAR = No title
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. 27.72 48.92 35.88*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
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= -0.660E-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 = 12.01101.07
Ionic Valenz
ZVAL = 4.00 8.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.25
virtual crystal weights
VCA = 1.00 1.00
NELECT = 904.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.45E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 51.71 348.92
Fermi-wavevector in a.u.,A,eV,Ry = 0.707077 1.336182 6.802339 0.499958
Thomas-Fermi vector in A = 1.793029
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
--------------------------------------------------------------------------------------------------------
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 109
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 : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
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)
0.22615922 0.33111360 0.26176296
0.10179349 0.33711239 0.71867963
0.01838965 0.33694380 0.71930758
0.14249644 0.33106821 0.26162986
0.01732131 0.37211425 0.26787638
0.14317775 0.29609257 0.71331934
0.22669818 0.37836128 0.71033231
0.10106005 0.29021735 0.26841440
0.22668648 0.29623099 0.71304888
0.10084184 0.37202034 0.26790617
0.01747291 0.29026978 0.26852382
0.14311789 0.37804120 0.71067694
0.22578481 0.41079706 0.28714143
0.10173047 0.25700208 0.69571561
0.01809552 0.41628780 0.69160563
0.14269505 0.25153268 0.28809665
0.01821896 0.25689403 0.69600150
0.14221953 0.41071083 0.28710029
0.22620150 0.25153692 0.28815794
0.10156964 0.41649630 0.69118913
0.01717454 0.44564624 0.31696454
0.14315560 0.22206795 0.66571155
0.22627521 0.45229252 0.66119252
0.10125106 0.21745673 0.31970742
0.22655341 0.22208397 0.66564951
0.10059320 0.44529735 0.31747931
0.01765274 0.21748118 0.31973666
0.14285176 0.45115316 0.66019932
0.22497935 0.47408551 0.35742744
0.10160109 0.19348342 0.62524689
0.01765872 0.47844592 0.61887983
0.14280060 0.18990965 0.36155700
0.01804413 0.19350261 0.62531705
0.14165507 0.47402495 0.35768517
0.22628604 0.18987357 0.36155360
0.10105668 0.47892756 0.61884138
0.01721694 0.49611456 0.40505931
0.14302731 0.17297665 0.57650437
0.22590723 0.50209928 0.57230636
0.10132711 0.17069649 0.41137833
0.22650526 0.17295056 0.57649596
0.10021918 0.49629672 0.40508403
0.01785925 0.17071496 0.41141018
0.14269659 0.49986929 0.57032295
0.22545173 0.51183799 0.45834455
0.10143486 0.16193305 0.52226859
0.01754953 0.50901549 0.51545728
0.14287002 0.16115206 0.46606812
0.01798181 0.16198803 0.52230644
0.14116377 0.51094820 0.45858346
0.22642541 0.16111146 0.46606347
0.10032184 0.51027728 0.51573377
0.47627010 0.33149797 0.26298876
0.35139009 0.33706749 0.71875134
0.26808938 0.33728681 0.71808540
0.39268141 0.33128448 0.26246544
0.26762334 0.37204599 0.26808056
0.39288164 0.29593547 0.71400683
0.47636721 0.37737969 0.71302085
0.35126537 0.29035565 0.26896215
0.47647187 0.29558488 0.71480453
0.35110880 0.37219440 0.26824460
0.26774541 0.29023971 0.26865847
0.39289085 0.37801283 0.71183402
0.47605929 0.41172467 0.28672705
0.35149394 0.25696454 0.69575325
0.26778920 0.41723683 0.69160000
0.39279515 0.25164314 0.28855719
0.26807710 0.25708869 0.69547144
0.39250041 0.41131424 0.28655992
0.47622490 0.25174205 0.28877153
0.35168290 0.41703489 0.69243795
0.26688148 0.44547262 0.31725262
0.39305265 0.22198718 0.66588813
0.47628781 0.44976878 0.66291558
0.35131869 0.21744389 0.31985783
0.47648994 0.22189284 0.66607577
0.35067361 0.44616650 0.31606915
0.26773315 0.21742405 0.31977069
0.39358726 0.45209851 0.66387398
0.47506351 0.47753799 0.35263148
0.35157349 0.19347409 0.62525936
0.26695930 0.48262199 0.62189109
0.39283008 0.18982499 0.36163927
0.26801897 0.19347226 0.62522426
0.39214845 0.47657731 0.35340749
0.47629218 0.18981392 0.36167358
0.35263790 0.48600601 0.62668228
0.26572595 0.49709957 0.40407234
0.39304479 0.17298786 0.57653290
0.47758747 0.49756432 0.57075942
0.35133064 0.17057343 0.41140237
0.47651764 0.17302431 0.57656903
0.35000950 0.49979630 0.40120566
0.26785775 0.17061399 0.41137912
0.39249014 0.49923096 0.57048036
0.47637291 0.50894268 0.45674560
0.35146118 0.16187998 0.52229909
0.26741660 0.51864928 0.51755603
0.39289460 0.16107649 0.46611114
0.26799283 0.16187363 0.52227268
0.39119158 0.50945872 0.45715189
0.47644716 0.16108309 0.46614859
0.35213072 0.50998734 0.51561358
0.72597589 0.33152205 0.26320572
0.60150070 0.33651809 0.72080895
0.51799565 0.33650211 0.72074179
0.64244060 0.33163535 0.26356117
0.51762512 0.37250997 0.26911815
0.64304798 0.29554972 0.71516601
0.72688681 0.37748093 0.71287026
0.60110057 0.29066717 0.26990289
0.72671399 0.29559378 0.71505356
0.60103393 0.37262135 0.26964176
0.51770996 0.29059243 0.26975268
0.64326957 0.37741844 0.71291484
0.72596227 0.41157079 0.28752767
0.60152209 0.25658680 0.69673806
0.51811723 0.41553656 0.69294882
0.64265547 0.25182796 0.28894393
0.51799257 0.25661500 0.69659607
0.64252050 0.41180945 0.28785377
0.72606451 0.25179146 0.28882041
0.60202356 0.41568899 0.69263008
0.51723686 0.44737106 0.31536153
0.64308220 0.22188961 0.66627521
0.72711162 0.44992475 0.66085151
0.60127075 0.21753475 0.32009218
0.72656581 0.22192346 0.66623043
0.60144411 0.44760954 0.31625193
0.51773242 0.21751197 0.32006763
0.64401281 0.44984295 0.66136046
0.72625425 0.47686177 0.35520051
0.60158175 0.19348921 0.62545849
0.51883088 0.47773830 0.62123143
0.64282390 0.18984621 0.36172314
0.51800329 0.19347271 0.62540725
0.64324621 0.47820109 0.35371127
0.72627355 0.18986889 0.36170122
0.60301094 0.47770267 0.61974009
0.51652302 0.50201315 0.39956201
0.64303233 0.17310313 0.57663169
0.72687743 0.49780076 0.56960283
0.60135031 0.17057814 0.41148311
0.72651894 0.17311824 0.57662088
0.60222187 0.50389738 0.39980440
0.51788410 0.17056031 0.41146686
0.64391951 0.49782348 0.57018154
0.72728532 0.51039775 0.45801739
0.60147076 0.16199093 0.52239226
0.51826926 0.50911851 0.51463591
0.64291057 0.16115115 0.46619493
0.51800981 0.16195053 0.52235954
0.64297709 0.51345965 0.45733022
0.72645472 0.16118028 0.46618288
0.60224174 0.51110549 0.51586108
0.97588116 0.33118561 0.26180021
0.85183860 0.33672721 0.72026814
0.76834826 0.33664900 0.72053458
0.89227992 0.33131111 0.26216378
0.76737566 0.37245670 0.26899875
0.89330315 0.29572485 0.71465526
0.97685441 0.37773631 0.71187239
0.85091724 0.29044153 0.26909107
0.97684984 0.29583037 0.71428142
0.85077102 0.37231613 0.26844394
0.76745816 0.29056213 0.26948091
0.89336506 0.37761835 0.71237434
0.97578671 0.41104159 0.28664092
0.85172925 0.25674498 0.69644222
0.76846532 0.41589676 0.69253193
0.89257038 0.25167219 0.28839945
0.76815276 0.25671282 0.69657574
0.89233497 0.41124481 0.28681528
0.97604418 0.25161728 0.28822193
0.85190803 0.41600603 0.69230514
0.76758552 0.44662990 0.31677097
0.89317149 0.22198627 0.66610482
0.97643371 0.45039134 0.66032084
0.85121718 0.21752930 0.31990725
0.97663172 0.22199892 0.66599609
0.85113017 0.44623357 0.31668111
0.76765257 0.21753882 0.32000720
0.89309952 0.45016653 0.66048219
0.97587515 0.47476093 0.35682880
0.85159852 0.19353423 0.62540290
0.76826865 0.47768586 0.61874356
0.89278985 0.18992399 0.36163512
0.76802547 0.19354619 0.62545101
0.89268101 0.47517311 0.35652475
0.97626527 0.18994413 0.36158035
0.85147700 0.47780338 0.61886202
0.76819658 0.49807404 0.40401367
0.89301496 0.17311568 0.57659288
0.97585087 0.49821958 0.56977048
0.85134785 0.17068910 0.41145433
0.97651384 0.17307095 0.57655208
0.85129783 0.49673038 0.40459614
0.76787922 0.17064721 0.41148696
0.89274792 0.49777819 0.56956862
0.97580561 0.50792332 0.45901978
0.85145046 0.16204274 0.52235800
0.76810212 0.50876103 0.51479972
0.89288827 0.16122885 0.46614927
0.76799641 0.16204496 0.52239207
0.89287055 0.50779448 0.45885695
0.97643075 0.16122541 0.46610856
0.85111046 0.50817886 0.51505990
0.48220987 0.59984423 0.42161735
0.61636375 0.60744863 0.41835592
0.54015661 0.61034546 0.52361556
0.38817963 0.58493098 0.65616991
0.51365543 0.57749898 0.61918152
0.39533277 0.59988660 0.54965237
0.22048449 0.60436158 0.42220192
0.36134366 0.60668909 0.40630591
0.28938340 0.62522089 0.50475842
position of ions in cartesian coordinates (Angst):
3.84470674 9.93340800 5.75878512
1.73048933 10.11337170 15.81095186
0.31262405 10.10831400 15.82476676
2.42243948 9.93204630 5.75585692
0.29446227 11.16342750 5.89328036
2.43402175 8.88277710 15.69302548
3.85386906 11.35083840 15.62731082
1.71802085 8.70652050 5.90511680
3.85367016 8.88692970 15.68707536
1.71431128 11.16061020 5.89393574
0.29703947 8.70809340 5.90752404
2.43300413 11.34123600 15.63489268
3.83834177 12.32391180 6.31711146
1.72941799 7.71006240 15.30574342
0.30762384 12.48863400 15.21532386
2.42581585 7.54598040 6.33812630
0.30972232 7.70682090 15.31203300
2.41773201 12.32132490 6.31620638
3.84542550 7.54610760 6.33947468
1.72668388 12.49488900 15.20616086
0.29196718 13.36938720 6.97321988
2.43364520 6.66203850 14.64565410
3.84667857 13.56877560 14.54623544
1.72126802 6.52370190 7.03356324
3.85140797 6.66251910 14.64428922
1.71008440 13.35892050 6.98454482
0.30009658 6.52443540 7.03420652
2.42847992 13.53459480 14.52438504
3.82464895 14.22256530 7.86340368
1.72721853 5.80450260 13.75543158
0.30019824 14.35337760 13.61535626
2.42761020 5.69728950 7.95425400
0.30675021 5.80507830 13.75697510
2.40813619 14.22074850 7.86907374
3.84686268 5.69620710 7.95417920
1.71796356 14.36782680 13.61451036
0.29268798 14.88343680 8.91130482
2.43146427 5.18929950 12.68309614
3.84042291 15.06297840 12.59073992
1.72256087 5.12089470 9.05032326
3.85058942 5.18851680 12.68291112
1.70372606 14.88890160 8.91184866
0.30360725 5.12144880 9.05102396
2.42584203 14.99607870 12.54710490
3.83267941 15.35513970 10.08358010
1.72439262 4.85799150 11.48990898
0.29834201 15.27046470 11.34006016
2.42879034 4.83456180 10.25349864
0.30569077 4.85964090 11.49074168
2.39978409 15.32844600 10.08883612
3.84923197 4.83334380 10.25339634
1.70547128 15.30831840 11.34614294
8.09659170 9.94493910 5.78575272
5.97363153 10.11202470 15.81252948
4.55751946 10.11860430 15.79787880
6.67558397 9.93853440 5.77423968
4.54959678 11.16137970 5.89777232
6.67898788 8.87806410 15.70815026
8.09824257 11.32139070 15.68645870
5.97151129 8.71066950 5.91716730
8.10002179 8.86754640 15.72569966
5.96884960 11.16583200 5.90138120
4.55167197 8.70719130 5.91048634
6.67914445 11.34038490 15.66034844
8.09300793 12.35174010 6.30799510
5.97539698 7.70893620 15.30657150
4.55241640 12.51710490 15.21520000
6.67751755 7.54929420 6.34825818
4.55731070 7.71266070 15.30037168
6.67250697 12.33942720 6.30431824
8.09582330 7.55226150 6.35297366
5.97860930 12.51104670 15.23363490
4.53698516 13.36417860 6.97955764
6.68189505 6.65961540 14.64953886
8.09689277 13.49306340 14.58414276
5.97241773 6.52331670 7.03687226
8.10032898 6.65678520 14.65366694
5.96145137 13.38499500 6.95352130
4.55146355 6.52272150 7.03495518
6.69098342 13.56295530 14.60522756
8.07607967 14.32613970 7.75789256
5.97674933 5.80422270 13.75570592
4.53830810 14.47865970 13.68160398
6.67811136 5.69474970 7.95606394
4.55632249 5.80416780 13.75493372
6.66652365 14.29731930 7.77496478
8.09696706 5.69441760 7.95681876
5.99484430 14.58018030 13.78701016
4.51734115 14.91298710 8.88959148
6.68176143 5.18963580 12.68372380
8.11898699 14.92692960 12.55670724
5.97262088 5.11720290 9.05085214
8.10079988 5.19072930 12.68451866
5.95016150 14.99388900 8.82652452
4.55358175 5.11841970 9.05034064
6.67233238 14.97692880 12.55056792
8.09833947 15.26828040 10.04840320
5.97484006 4.85639940 11.49057998
4.54608220 15.55947840 11.38623266
6.67920820 4.83229470 10.25444508
4.55587811 4.85620890 11.48999896
6.65025686 15.28376160 10.05734158
8.09960172 4.83249270 10.25526898
5.98622224 15.29962020 11.34349876
12.34159013 9.94566150 5.79052584
10.22551190 10.09554270 15.85779690
8.80592605 10.09506330 15.85631938
10.92149020 9.94906050 5.79834574
8.79962704 11.17529910 5.92059930
10.93181566 8.86649160 15.73365222
12.35707577 11.32442790 15.68314572
10.21870969 8.72001510 5.93786358
12.35413783 8.86781340 15.73117832
10.21757681 11.17864050 5.93211872
8.80106932 8.71777290 5.93455896
10.93558269 11.32255320 15.68412648
12.34135859 12.34712370 6.32560874
10.22587553 7.69760400 15.32823732
8.80799291 12.46609680 15.24487404
10.92514299 7.55483880 6.35676646
8.80587369 7.69845000 15.32511354
10.92284850 12.35428350 6.33278294
12.34309667 7.55374380 6.35404902
10.23440052 12.47066970 15.23786176
8.79302662 13.42113180 6.93795366
10.93239740 6.65668830 14.65805462
12.36089754 13.49774250 14.53873322
10.22160275 6.52604250 7.04202796
12.35161877 6.65770380 14.65706946
10.22454987 13.42828620 6.95754246
8.80145114 6.52535910 7.04148786
10.94821777 13.49528850 14.54993012
12.34632225 14.30585310 7.81441122
10.22688975 5.80467630 13.76008678
8.82012496 14.33214900 13.66709146
10.92800630 5.69538630 7.95790908
8.80605593 5.80418130 13.75895950
10.93518557 14.34603270 7.78164794
12.34665035 5.69606670 7.95742684
10.25118598 14.33108010 13.63428198
8.78089134 15.06039450 8.79036422
10.93154961 5.19309390 12.68589718
12.35691631 14.93402280 12.53126226
10.22295527 5.11734420 9.05262842
12.35082198 5.19354720 12.68565936
10.23777179 15.11692140 8.79569680
8.80402970 5.11680930 9.05227092
10.94663167 14.93470440 12.54399388
12.36385044 15.31193250 10.07638258
10.22500292 4.85972790 11.49262972
8.81057742 15.27355530 11.32199002
10.92947969 4.83453450 10.25628846
8.80616677 4.85851590 11.49190988
10.93061053 15.40378950 10.06126484
12.34973024 4.83540840 10.25602336
10.23810958 15.33316470 11.34894376
16.58997972 9.93556830 5.75960462
14.48125620 10.10181630 15.84589908
13.06192042 10.09947000 15.85176076
15.16875864 9.93933330 5.76760316
13.04538622 11.17370100 5.91797250
15.18615355 8.87174550 15.72241572
16.60652497 11.33208930 15.66119258
14.46559308 8.71324590 5.92000354
16.60644728 8.87491110 15.71419124
14.46310734 11.16948390 5.90576668
13.04678872 8.71686390 5.92858002
15.18720602 11.32855050 15.67223548
16.58837407 12.33124770 6.30610024
14.47939725 7.70234940 15.32172884
13.06391044 12.47690280 15.23570246
15.17369646 7.55016570 6.34478790
13.05859692 7.70138460 15.32466628
15.16969449 12.33734430 6.30993616
16.59275106 7.54851840 6.34088246
14.48243651 12.48018090 15.23071308
13.04895384 13.39889700 6.96896134
15.18391533 6.65958810 14.65430604
16.59937307 13.51174020 14.52705848
14.47069206 6.52587900 7.03795950
16.60273924 6.65996760 14.65191398
14.46921289 13.38700710 6.96698442
13.05009369 6.52616460 7.04015840
15.18269184 13.50499590 14.53060818
16.58987755 14.24282790 7.85023360
14.47717484 5.80602690 13.75886380
13.06056705 14.33057580 13.61235832
15.17742745 5.69771970 7.95597264
13.05643299 5.80638570 13.75992222
15.17557717 14.25519330 7.84354450
16.59650959 5.69832390 7.95476770
14.47510900 14.33410140 13.61496444
13.05934186 14.94222120 8.88830074
15.18125432 5.19347040 12.68504336
16.58946479 14.94658740 12.53495056
14.47291345 5.12067300 9.05199526
16.60073528 5.19212850 12.68414576
14.47206311 14.90191140 8.90111508
13.05394674 5.11941630 9.05271312
15.17671464 14.93334570 12.53050964
16.58869537 15.23769960 10.09843516
14.47465782 4.86128220 11.49187600
13.05773604 15.26283090 11.32559384
15.17910059 4.83686550 10.25528394
13.05593897 4.86134880 11.49262554
15.17879935 15.23383440 10.09485290
16.59932275 4.83676230 10.25438832
14.46887782 15.24536580 11.33131780
8.19756779 17.99532690 9.27558170
10.47818375 18.22345890 9.20383024
9.18266237 18.31036380 11.51954232
6.59905371 17.54792940 14.43573802
8.73214231 17.32496940 13.62199344
6.72065709 17.99659800 12.09235214
3.74823633 18.13084740 9.28844224
6.14284222 18.20067270 8.93873002
4.91951780 18.75662670 11.10468524
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 203817
maximum and minimum number of plane-waves per node : 203817 203817
maximum number of plane-waves: 203817
maximum index in each direction:
IXMAX= 27 IYMAX= 48 IZMAX= 35
IXMIN= -27 IYMIN= -48 IZMIN= -35
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 196 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 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 1060926. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24796. kBytes
fftplans : 128280. kBytes
grid : 259190. kBytes
one-center: 3374. kBytes
wavefun : 615286. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 97 NGZ = 71
(NGX =168 NGY =300 NGZ =216)
gives a total of 378785 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 904.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1702
Maximum index for augmentation-charges 2665 (set IRDMAX)