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 2024.04.07 18:17:16
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_pv 28Jan2005
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_pv 28Jan2005
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= 1 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= 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
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07
1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06
2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06
2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06
0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07
0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07
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_pv 28Jan2005 :
energy of atom 2 EATOM=-1873.4746
kinetic energy error for atom= 0.0169 (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 0.332 0.263- 4 1.42 57 1.42 63 1.42
2 0.101 0.335 0.724- 3 1.42 12 1.42 6 1.42
3 0.017 0.335 0.723- 2 1.42 163 1.42 165 1.42
4 0.142 0.332 0.263- 1 1.42 10 1.42 8 1.42
5 0.017 0.373 0.270- 10 1.42 157 1.42 169 1.42
6 0.142 0.294 0.718- 9 1.42 14 1.42 2 1.42
7 0.226 0.376 0.716- 12 1.42 67 1.42 55 1.42
8 0.101 0.291 0.269- 11 1.42 4 1.42 16 1.42
9 0.226 0.294 0.718- 6 1.42 69 1.42 55 1.42
10 0.101 0.373 0.270- 5 1.42 18 1.42 4 1.42
11 0.017 0.291 0.269- 8 1.42 175 1.42 157 1.42
12 0.142 0.376 0.716- 7 1.42 2 1.42 20 1.42
13 0.225 0.412 0.289- 18 1.42 73 1.42 57 1.42
14 0.101 0.255 0.699- 17 1.42 6 1.42 22 1.42
15 0.017 0.415 0.696- 20 1.42 163 1.42 179 1.42
16 0.142 0.252 0.289- 19 1.42 24 1.42 8 1.42
17 0.017 0.255 0.699- 14 1.42 165 1.42 181 1.42
18 0.142 0.412 0.289- 13 1.42 10 1.42 26 1.42
19 0.226 0.252 0.289- 16 1.42 63 1.42 79 1.42
20 0.101 0.415 0.696- 15 1.42 28 1.42 12 1.42
21 0.017 0.446 0.320- 26 1.42 185 1.42 169 1.42
22 0.142 0.221 0.668- 25 1.42 14 1.42 30 1.42
23 0.226 0.449 0.664- 28 1.42 83 1.42 67 1.43
24 0.101 0.218 0.320- 27 1.42 16 1.42 32 1.42
25 0.226 0.221 0.668- 22 1.42 69 1.42 85 1.42
26 0.101 0.446 0.320- 21 1.42 34 1.42 18 1.42
27 0.017 0.218 0.320- 24 1.42 175 1.42 191 1.42
28 0.142 0.449 0.665- 23 1.42 36 1.42 20 1.42
29 0.225 0.475 0.361- 34 1.42 73 1.42 89 1.42
30 0.101 0.193 0.627- 33 1.42 38 1.42 22 1.42
31 0.017 0.477 0.623- 36 1.42 179 1.42 195 1.42
32 0.142 0.191 0.362- 35 1.42 40 1.42 24 1.42
33 0.017 0.193 0.627- 30 1.42 197 1.42 181 1.42
34 0.142 0.474 0.361- 29 1.42 26 1.42 42 1.42
35 0.226 0.191 0.362- 32 1.42 79 1.42 95 1.42
36 0.101 0.477 0.623- 31 1.42 28 1.42 44 1.42
37 0.017 0.495 0.409- 42 1.42 185 1.42 201 1.42
38 0.142 0.173 0.577- 41 1.42 30 1.42 46 1.42
39 0.226 0.497 0.574- 44 1.42 99 1.43 83 1.43
40 0.101 0.172 0.412- 43 1.42 48 1.42 32 1.42
41 0.226 0.173 0.577- 38 1.42 85 1.42 101 1.42
42 0.100 0.495 0.409- 37 1.42 34 1.42 50 1.42
43 0.017 0.172 0.412- 40 1.42 207 1.42 191 1.42
44 0.142 0.497 0.574- 39 1.42 52 1.42 36 1.42
45 0.225 0.507 0.463- 50 1.42 99 1.43 89 1.43
46 0.101 0.163 0.523- 49 1.42 38 1.42 48 1.42
47 0.017 0.507 0.520- 52 1.42 195 1.42 201 1.42
48 0.142 0.162 0.467- 51 1.42 40 1.42 46 1.42
49 0.017 0.163 0.523- 46 1.42 197 1.42 207 1.42
50 0.142 0.506 0.463- 45 1.42 52 1.42 42 1.42
51 0.226 0.162 0.467- 48 1.42 95 1.42 101 1.42
52 0.100 0.507 0.520- 47 1.42 44 1.42 50 1.42
53 0.476 0.332 0.263- 56 1.42 109 1.42 115 1.42
54 0.351 0.335 0.724- 55 1.42 64 1.42 58 1.42
55 0.267 0.335 0.724- 54 1.42 9 1.42 7 1.42
56 0.392 0.332 0.263- 53 1.42 62 1.42 60 1.42
57 0.267 0.373 0.270- 62 1.42 1 1.42 13 1.42
58 0.392 0.294 0.718- 61 1.42 66 1.42 54 1.42
59 0.476 0.376 0.716- 64 1.42 119 1.42 107 1.42
60 0.351 0.291 0.269- 63 1.42 56 1.42 68 1.42
61 0.476 0.294 0.718- 58 1.42 121 1.42 107 1.42
62 0.351 0.373 0.270- 57 1.42 70 1.42 56 1.42
63 0.267 0.291 0.269- 60 1.42 19 1.42 1 1.42
64 0.392 0.376 0.716- 59 1.42 54 1.42 72 1.42
65 0.475 0.412 0.289- 70 1.42 125 1.42 109 1.42
66 0.351 0.255 0.699- 69 1.42 58 1.42 74 1.42
67 0.267 0.414 0.696- 72 1.42 7 1.42 23 1.43
68 0.392 0.252 0.289- 71 1.42 76 1.42 60 1.42
69 0.267 0.255 0.699- 66 1.42 9 1.42 25 1.42
70 0.392 0.412 0.289- 65 1.42 62 1.42 78 1.42
71 0.476 0.252 0.289- 68 1.42 131 1.42 115 1.42
72 0.351 0.414 0.696- 67 1.42 80 1.42 64 1.42
73 0.267 0.446 0.320- 78 1.42 29 1.42 13 1.42
74 0.392 0.221 0.668- 77 1.42 66 1.42 82 1.42
75 0.476 0.448 0.664- 80 1.42 135 1.42 119 1.42
76 0.351 0.218 0.320- 79 1.42 68 1.42 84 1.42
77 0.476 0.221 0.668- 74 1.42 121 1.42 137 1.42
78 0.350 0.446 0.320- 86 1.42 73 1.42 70 1.42
79 0.267 0.218 0.320- 76 1.42 19 1.42 35 1.42
80 0.392 0.448 0.664- 75 1.42 72 1.42 88 1.42
81 0.475 0.475 0.360- 125 1.42 86 1.42 141 1.42
82 0.351 0.193 0.627- 85 1.42 90 1.42 74 1.42
83 0.267 0.477 0.623- 88 1.42 23 1.42 39 1.43
84 0.392 0.191 0.362- 87 1.42 92 1.42 76 1.42
85 0.267 0.193 0.627- 82 1.42 41 1.42 25 1.42
86 0.392 0.474 0.361- 81 1.42 78 1.42 94 1.43
87 0.476 0.191 0.362- 84 1.42 131 1.42 147 1.42
88 0.351 0.476 0.623- 83 1.42 96 1.42 80 1.42
89 0.267 0.496 0.409- 94 1.42 29 1.42 45 1.43
90 0.392 0.173 0.577- 93 1.42 82 1.42 98 1.42
91 0.475 0.496 0.574- 96 1.42 135 1.42 151 1.43
92 0.351 0.172 0.412- 95 1.42 100 1.42 84 1.42
93 0.476 0.173 0.577- 90 1.42 137 1.42 153 1.42
94 0.350 0.496 0.409- 89 1.42 86 1.43 102 1.43
95 0.267 0.172 0.412- 92 1.42 51 1.42 35 1.42
96 0.392 0.497 0.574- 91 1.42 88 1.42 104 1.44
97 0.476 0.507 0.463- 102 1.42 141 1.43 151 1.44
98 0.351 0.163 0.523- 101 1.42 90 1.42 100 1.42
99 0.267 0.508 0.520- 39 1.43 45 1.43 104 1.43
100 0.392 0.162 0.467- 103 1.42 92 1.42 98 1.42
101 0.267 0.163 0.523- 98 1.42 41 1.42 51 1.42
102 0.392 0.508 0.463- 97 1.42 94 1.43 104 1.45
103 0.476 0.162 0.467- 100 1.42 147 1.42 153 1.42
104 0.351 0.510 0.520- 99 1.43 96 1.44 102 1.45
105 0.726 0.332 0.263- 108 1.42 161 1.42 167 1.42
106 0.601 0.335 0.724- 107 1.42 110 1.42 116 1.42
107 0.517 0.335 0.724- 106 1.42 61 1.42 59 1.42
108 0.642 0.332 0.263- 105 1.42 114 1.42 112 1.42
109 0.517 0.373 0.270- 114 1.42 53 1.42 65 1.42
110 0.642 0.294 0.718- 113 1.42 118 1.42 106 1.42
111 0.726 0.376 0.716- 116 1.42 159 1.42 171 1.42
112 0.601 0.291 0.269- 115 1.42 120 1.42 108 1.42
113 0.726 0.294 0.718- 110 1.42 173 1.42 159 1.42
114 0.601 0.373 0.270- 109 1.42 108 1.42 122 1.42
115 0.517 0.291 0.269- 112 1.42 71 1.42 53 1.42
116 0.642 0.376 0.716- 111 1.42 124 1.42 106 1.42
117 0.726 0.412 0.289- 122 1.42 161 1.42 177 1.42
118 0.601 0.255 0.699- 121 1.42 110 1.42 126 1.42
119 0.517 0.414 0.696- 124 1.42 59 1.42 75 1.42
120 0.642 0.252 0.289- 123 1.42 128 1.42 112 1.42
121 0.517 0.255 0.699- 118 1.42 61 1.42 77 1.42
122 0.642 0.412 0.289- 117 1.42 130 1.42 114 1.42
123 0.726 0.252 0.289- 120 1.42 183 1.42 167 1.42
124 0.601 0.414 0.696- 119 1.42 116 1.42 132 1.42
125 0.517 0.446 0.320- 81 1.42 65 1.42 130 1.43
126 0.642 0.221 0.668- 129 1.42 118 1.42 134 1.42
127 0.726 0.448 0.664- 132 1.42 171 1.42 187 1.43
128 0.601 0.218 0.320- 131 1.42 120 1.42 136 1.42
129 0.726 0.221 0.668- 126 1.42 173 1.42 189 1.42
130 0.601 0.446 0.320- 138 1.42 122 1.42 125 1.43
131 0.517 0.218 0.320- 128 1.42 71 1.42 87 1.42
132 0.642 0.448 0.664- 127 1.42 140 1.42 124 1.42
133 0.726 0.475 0.361- 138 1.42 177 1.42 193 1.43
134 0.601 0.193 0.627- 137 1.42 142 1.42 126 1.42
135 0.517 0.476 0.622- 91 1.42 75 1.42 140 1.42
136 0.642 0.191 0.362- 139 1.42 144 1.42 128 1.42
137 0.517 0.193 0.627- 134 1.42 93 1.42 77 1.42
138 0.642 0.475 0.360- 130 1.42 133 1.42 146 1.43
139 0.726 0.191 0.362- 136 1.42 199 1.42 183 1.42
140 0.601 0.476 0.622- 148 1.42 132 1.42 135 1.42
141 0.516 0.497 0.408- 81 1.42 146 1.43 97 1.43
142 0.642 0.173 0.577- 145 1.42 134 1.42 150 1.42
143 0.725 0.497 0.574- 148 1.42 187 1.42 203 1.44
144 0.601 0.172 0.412- 147 1.42 152 1.42 136 1.42
145 0.726 0.173 0.577- 142 1.42 189 1.42 205 1.42
146 0.601 0.497 0.407- 138 1.43 141 1.43 154 1.44
147 0.517 0.172 0.412- 144 1.42 103 1.42 87 1.42
148 0.642 0.496 0.574- 143 1.42 140 1.42 156 1.43
149 0.726 0.509 0.463- 154 1.43 193 1.43 203 1.44
150 0.601 0.163 0.523- 153 1.42 142 1.42 152 1.42
151 0.517 0.508 0.520- 156 1.42 91 1.43 97 1.44
152 0.642 0.162 0.467- 155 1.42 144 1.42 150 1.42
153 0.517 0.163 0.523- 150 1.42 93 1.42 103 1.42
154 0.642 0.508 0.463- 149 1.43 146 1.44 156 1.45
155 0.726 0.162 0.467- 152 1.42 199 1.42 205 1.42
156 0.601 0.508 0.520- 151 1.42 148 1.43 154 1.45
157 0.976 0.332 0.263- 160 1.42 5 1.42 11 1.42
158 0.851 0.335 0.724- 159 1.42 162 1.42 168 1.42
159 0.767 0.335 0.724- 158 1.42 111 1.42 113 1.42
160 0.892 0.332 0.263- 157 1.42 166 1.42 164 1.42
161 0.767 0.373 0.270- 166 1.42 105 1.42 117 1.42
162 0.892 0.294 0.718- 165 1.42 170 1.42 158 1.42
163 0.976 0.376 0.716- 168 1.42 3 1.42 15 1.42
164 0.851 0.291 0.269- 167 1.42 160 1.42 172 1.42
165 0.976 0.294 0.718- 162 1.42 17 1.42 3 1.42
166 0.851 0.373 0.270- 161 1.42 160 1.42 174 1.42
167 0.767 0.291 0.269- 164 1.42 105 1.42 123 1.42
168 0.892 0.376 0.716- 163 1.42 176 1.42 158 1.42
169 0.976 0.412 0.289- 174 1.42 21 1.42 5 1.42
170 0.851 0.255 0.699- 173 1.42 178 1.42 162 1.42
171 0.767 0.414 0.696- 176 1.42 127 1.42 111 1.42
172 0.892 0.252 0.289- 175 1.42 180 1.42 164 1.42
173 0.767 0.255 0.699- 170 1.42 113 1.42 129 1.42
174 0.892 0.412 0.289- 169 1.42 182 1.42 166 1.42
175 0.976 0.252 0.289- 172 1.42 27 1.42 11 1.42
176 0.851 0.414 0.696- 171 1.42 168 1.42 184 1.43
177 0.767 0.446 0.320- 182 1.42 133 1.42 117 1.42
178 0.892 0.221 0.668- 181 1.42 170 1.42 186 1.42
179 0.976 0.449 0.664- 184 1.42 31 1.42 15 1.42
180 0.851 0.218 0.320- 183 1.42 172 1.42 188 1.42
181 0.976 0.221 0.668- 178 1.42 17 1.42 33 1.42
182 0.851 0.446 0.320- 177 1.42 190 1.42 174 1.42
183 0.767 0.218 0.320- 180 1.42 123 1.42 139 1.42
184 0.892 0.449 0.664- 179 1.42 192 1.42 176 1.43
185 0.976 0.474 0.361- 190 1.42 21 1.42 37 1.42
186 0.851 0.193 0.627- 189 1.42 194 1.42 178 1.42
187 0.767 0.476 0.623- 143 1.42 192 1.42 127 1.43
188 0.892 0.191 0.362- 191 1.42 196 1.42 180 1.42
189 0.767 0.193 0.627- 186 1.42 145 1.42 129 1.42
190 0.892 0.475 0.361- 185 1.42 182 1.42 198 1.42
191 0.976 0.191 0.362- 188 1.42 27 1.42 43 1.42
192 0.851 0.477 0.623- 187 1.42 184 1.42 200 1.42
193 0.767 0.496 0.409- 198 1.42 133 1.43 149 1.43
194 0.892 0.173 0.577- 197 1.42 186 1.42 202 1.42
195 0.976 0.497 0.574- 200 1.42 47 1.42 31 1.42
196 0.851 0.172 0.412- 199 1.42 204 1.42 188 1.42
197 0.976 0.173 0.577- 194 1.42 33 1.42 49 1.42
198 0.851 0.496 0.409- 193 1.42 190 1.42 206 1.43
199 0.767 0.172 0.412- 196 1.42 155 1.42 139 1.42
200 0.892 0.497 0.574- 195 1.42 192 1.42 208 1.42
201 0.976 0.506 0.463- 206 1.42 47 1.42 37 1.42
202 0.851 0.163 0.523- 205 1.42 194 1.42 204 1.42
203 0.767 0.510 0.520- 208 1.43 143 1.44 149 1.44
204 0.892 0.162 0.467- 207 1.42 196 1.42 202 1.42
205 0.767 0.163 0.523- 202 1.42 145 1.42 155 1.42
206 0.892 0.507 0.463- 201 1.42 208 1.42 198 1.43
207 0.976 0.162 0.467- 204 1.42 43 1.42 49 1.42
208 0.851 0.508 0.520- 206 1.42 200 1.42 203 1.43
209 0.441 0.632 0.428- 217 2.55 219 2.56 216 2.58 215 2.61 211 2.63 210 2.66
210 0.359 0.653 0.527- 212 2.48 211 2.52 220 2.58 213 2.60 209 2.66 217 2.71
211 0.362 0.707 0.440- 212 2.50 210 2.52 220 2.52 218 2.61 223 2.62 209 2.63 219 2.63 214 2.66
212 0.291 0.726 0.535- 210 2.48 211 2.50 220 2.54 214 2.57 213 2.62 224 2.63
213 0.373 0.697 0.628- 220 2.52 225 2.53 221 2.56 210 2.60 212 2.62
214 0.288 0.784 0.450- 224 2.50 226 2.50 223 2.54 212 2.57 222 2.61 211 2.66
215 0.512 0.666 0.334- 219 2.51 218 2.51 228 2.55 209 2.61 216 2.65
216 0.593 0.633 0.426- 219 2.55 217 2.55 209 2.58 229 2.62 227 2.64 215 2.65
217 0.519 0.650 0.524- 216 2.55 209 2.55 221 2.56 219 2.58 220 2.64 230 2.67 210 2.71 227 2.78
218 0.439 0.739 0.346- 215 2.51 219 2.55 228 2.55 223 2.56 232 2.56 222 2.57 211 2.61
219 0.517 0.706 0.435- 215 2.51 216 2.55 218 2.55 228 2.56 209 2.56 217 2.58 220 2.60 230 2.62
211 2.63 229 2.64 223 2.71 233 2.71
220 0.440 0.726 0.533- 211 2.52 213 2.52 212 2.54 225 2.55 221 2.55 210 2.58 219 2.60 223 2.60
224 2.63 217 2.64 234 2.72 230 2.74
221 0.524 0.697 0.622- 220 2.55 230 2.55 225 2.55 235 2.56 213 2.56 217 2.56 231 2.56
222 0.364 0.812 0.354- 223 2.51 232 2.56 218 2.57 226 2.58 214 2.61
223 0.437 0.783 0.445- 222 2.51 224 2.52 226 2.54 214 2.54 218 2.56 232 2.57 220 2.60 234 2.60
211 2.62 236 2.63 219 2.71 233 2.73
224 0.366 0.802 0.543- 214 2.50 226 2.51 223 2.52 225 2.59 234 2.62 212 2.63 220 2.63 237 2.63
225 0.448 0.770 0.632- 213 2.53 220 2.55 221 2.55 235 2.57 238 2.57 234 2.57 224 2.59
226 0.362 0.856 0.455- 214 2.50 224 2.51 223 2.54 222 2.58 237 2.60 236 2.64
227 0.682 0.654 0.520- 239 2.48 229 2.52 230 2.57 231 2.62 216 2.64 217 2.78
228 0.589 0.739 0.343- 215 2.55 233 2.55 218 2.55 232 2.56 219 2.56 240 2.56 229 2.59
229 0.672 0.707 0.433- 239 2.50 227 2.52 230 2.52 228 2.59 233 2.62 216 2.62 219 2.64 241 2.67
230 0.601 0.726 0.530- 229 2.52 231 2.52 239 2.53 235 2.55 221 2.55 227 2.57 233 2.61 219 2.62
242 2.63 217 2.67 234 2.73 220 2.74
231 0.674 0.698 0.622- 230 2.52 235 2.52 221 2.56 227 2.62 239 2.64
232 0.514 0.812 0.353- 218 2.56 228 2.56 222 2.56 240 2.56 233 2.56 223 2.57 236 2.59
233 0.597 0.783 0.442- 240 2.51 242 2.52 243 2.54 241 2.55 228 2.55 232 2.56 234 2.60 230 2.61
229 2.62 236 2.63 219 2.71 223 2.73
234 0.521 0.804 0.540- 238 2.51 236 2.52 237 2.53 244 2.54 235 2.57 225 2.57 233 2.60 223 2.60
224 2.62 242 2.63 220 2.72 230 2.73
235 0.599 0.770 0.629- 231 2.52 230 2.55 221 2.56 238 2.56 225 2.57 234 2.57 242 2.60
236 0.517 0.858 0.453- 237 2.50 244 2.51 234 2.52 232 2.59 233 2.63 223 2.63 226 2.64 243 2.64
237 0.448 0.877 0.550- 244 2.50 236 2.50 234 2.53 238 2.58 226 2.60 224 2.63
238 0.524 0.844 0.640- 234 2.51 235 2.56 225 2.57 237 2.58 244 2.59
239 0.750 0.726 0.525- 227 2.48 229 2.50 230 2.53 241 2.58 242 2.62 231 2.64
240 0.665 0.812 0.348- 233 2.51 228 2.56 232 2.56 241 2.59 243 2.59
241 0.747 0.785 0.440- 243 2.49 242 2.50 233 2.55 239 2.58 240 2.59 229 2.67
242 0.675 0.802 0.536- 241 2.50 243 2.50 233 2.52 235 2.60 239 2.62 230 2.63 234 2.63 244 2.64
243 0.673 0.856 0.450- 241 2.49 242 2.50 233 2.54 244 2.59 240 2.59 236 2.64
244 0.594 0.877 0.546- 237 2.50 236 2.51 234 2.54 243 2.59 238 2.59 242 2.64
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)
0.225522150 0.332048260 0.262829190
0.100579900 0.335160590 0.723521960
0.017060980 0.335160510 0.723493990
0.141981550 0.332067860 0.262833670
0.016975820 0.372987780 0.269618750
0.142046800 0.294139230 0.717749930
0.225571250 0.375978360 0.716072100
0.100538980 0.291109160 0.269313120
0.225560520 0.294098900 0.717795870
0.100516450 0.372990680 0.269560290
0.017031740 0.291102550 0.269327420
0.142010090 0.376015540 0.716085120
0.225445190 0.411654240 0.289025330
0.100614360 0.255306000 0.698921750
0.017015780 0.414576080 0.696079440
0.142038370 0.252439730 0.288830200
0.017070360 0.255307960 0.698928470
0.141945450 0.411694500 0.288939370
0.225577670 0.252425300 0.288818210
0.100579160 0.414575220 0.696109080
0.016966950 0.446146010 0.319916300
0.142091060 0.220857070 0.668070390
0.225611110 0.448638960 0.664350550
0.100601900 0.218346200 0.320420740
0.225594800 0.220836220 0.668082790
0.100519210 0.446149890 0.319859860
0.017072690 0.218333220 0.320422350
0.142048010 0.448686330 0.664525670
0.225499150 0.474531400 0.360687330
0.100634540 0.192890270 0.626744100
0.016991980 0.476549510 0.623102400
0.142089130 0.190880470 0.362371030
0.017110720 0.192890900 0.626753250
0.141952850 0.474483880 0.360624320
0.225588260 0.190881820 0.362378920
0.100577390 0.476541870 0.623121850
0.017082400 0.495107680 0.409297390
0.142096870 0.173085590 0.577462960
0.225516550 0.496856240 0.573942560
0.100637250 0.171787800 0.412209490
0.225638680 0.173082200 0.577472190
0.100478670 0.495081860 0.409278600
0.017096980 0.171788800 0.412208800
0.142016000 0.496508190 0.573931370
0.225372260 0.506903360 0.463339110
0.100627230 0.162604740 0.523090050
0.017120570 0.506823200 0.519542210
0.142103640 0.162167010 0.466873960
0.017125730 0.162608690 0.523091220
0.142078430 0.506355930 0.463352710
0.225631500 0.162161810 0.466876630
0.100463380 0.506798410 0.519539780
0.475583200 0.332010820 0.262909950
0.350530690 0.335033230 0.723744190
0.267027570 0.335101480 0.723605510
0.392011270 0.332007260 0.262831430
0.266956320 0.372947940 0.269606160
0.392042080 0.294013670 0.717989710
0.475567430 0.375810170 0.716434910
0.350542250 0.291060790 0.269251070
0.475579640 0.293965690 0.718064600
0.350516460 0.372907680 0.269606290
0.267023860 0.291081240 0.269258270
0.391991000 0.375874990 0.716277980
0.475481930 0.411567210 0.289125100
0.350595430 0.255217390 0.699059890
0.267039740 0.414449470 0.695959780
0.392043410 0.252393890 0.288812350
0.267038490 0.255263140 0.699002880
0.391969250 0.411553910 0.289109400
0.475594730 0.252377580 0.288837300
0.350544350 0.414349350 0.696019390
0.266852080 0.446033850 0.320040740
0.392091410 0.220786970 0.668149230
0.475511730 0.448126110 0.664277650
0.350598780 0.218325160 0.320428670
0.475600480 0.220765350 0.668154810
0.350369560 0.445893730 0.320141940
0.267055920 0.218336110 0.320423540
0.392036350 0.448359090 0.664250550
0.475163450 0.474521050 0.360012230
0.350620070 0.192860440 0.626780910
0.266995040 0.476541310 0.622959890
0.392088130 0.190855880 0.362388580
0.267088450 0.192875800 0.626775260
0.391683750 0.474382990 0.360571320
0.475583230 0.190829700 0.362380660
0.350590350 0.476346050 0.622870150
0.266931310 0.495568760 0.409051920
0.392096170 0.173066050 0.577483230
0.475379380 0.495933050 0.574063860
0.350628710 0.171766420 0.412224420
0.475643900 0.173055880 0.577477670
0.350209140 0.495819850 0.408684260
0.267078620 0.171779210 0.412218850
0.392128340 0.496760640 0.574184280
0.475614200 0.507211150 0.462751670
0.350617190 0.162584350 0.523107110
0.266736740 0.508168790 0.519693160
0.392103960 0.162127470 0.466883780
0.267109330 0.162595180 0.523108300
0.391886530 0.508282420 0.462598070
0.475637170 0.162107680 0.466875750
0.350592640 0.509689880 0.520006110
0.725599710 0.332030940 0.263059490
0.600578410 0.334952360 0.723942450
0.517063140 0.334957360 0.723979520
0.642034790 0.332022600 0.263064210
0.517022650 0.372881310 0.269755880
0.642091240 0.293968900 0.718024490
0.725640980 0.375852770 0.716113060
0.600557790 0.291047610 0.269383070
0.725631990 0.294001830 0.717933170
0.600596630 0.372895720 0.269883430
0.517072910 0.291041090 0.269331860
0.642058800 0.375806560 0.716316510
0.725615490 0.411592830 0.289414420
0.600619660 0.255158800 0.699121030
0.517024560 0.414208220 0.696165530
0.642053720 0.252378590 0.288870710
0.517058330 0.255167520 0.699135810
0.642109430 0.411587530 0.289340900
0.725602630 0.252390200 0.288876630
0.600586560 0.414194320 0.696081310
0.516843370 0.446048820 0.319947620
0.642111400 0.220757260 0.668156010
0.725556350 0.448283320 0.664008660
0.600591970 0.218274180 0.320422730
0.725627530 0.220765460 0.668141320
0.600751890 0.446122950 0.320033500
0.517056760 0.218284270 0.320427370
0.642096120 0.448089640 0.664082820
0.725770830 0.474683270 0.360676660
0.600633780 0.192824630 0.626790470
0.516931530 0.475566390 0.622411170
0.642088430 0.190798060 0.362363090
0.517093580 0.192835690 0.626792820
0.642297240 0.474844070 0.359927060
0.725594220 0.190808670 0.362362170
0.600682590 0.475549990 0.622281000
0.516469200 0.496719700 0.407512520
0.642101870 0.173035230 0.577484440
0.725429330 0.496766710 0.573985220
0.600628540 0.171698280 0.412205770
0.725662530 0.173043320 0.577478020
0.600759220 0.497278760 0.407202840
0.517077010 0.171714030 0.412206660
0.642173240 0.496001600 0.573859440
0.725719090 0.509082160 0.462535590
0.600621890 0.162544260 0.523106010
0.516990130 0.508333830 0.520093660
0.642101110 0.162083920 0.466875170
0.517112200 0.162557060 0.523106860
0.641638290 0.508456340 0.462511390
0.725643840 0.162096850 0.466869450
0.600512290 0.508463020 0.520067830
0.975547320 0.332067260 0.262900240
0.850611330 0.335089450 0.723527120
0.767114240 0.335029940 0.723631100
0.892022250 0.332051000 0.262940220
0.767054930 0.372924220 0.269888060
0.892101760 0.294098200 0.717761320
0.975598470 0.376004820 0.716024120
0.850573300 0.291085630 0.269338680
0.975614300 0.294135490 0.717727470
0.850575650 0.372950230 0.269814030
0.767071130 0.291074590 0.269378250
0.892031690 0.375969930 0.715971130
0.975521610 0.411682500 0.289058330
0.850654430 0.255245390 0.698987230
0.767065520 0.414316150 0.695803550
0.892053280 0.252413900 0.288830470
0.767099330 0.255205600 0.699045330
0.892035210 0.411649240 0.289222480
0.975589180 0.252425170 0.288834190
0.850564480 0.414420720 0.695813130
0.767121180 0.445989300 0.320379560
0.892118010 0.220820950 0.668089510
0.975523420 0.448686330 0.664492170
0.850615750 0.218317150 0.320422630
0.975622370 0.220848050 0.668071190
0.850617640 0.446048880 0.320243360
0.767073250 0.218294890 0.320430730
0.891954200 0.448635700 0.664248010
0.975546870 0.474490620 0.360702250
0.850650310 0.192854160 0.626767980
0.766926560 0.476297310 0.622598080
0.892099210 0.190852190 0.362363090
0.767116900 0.192838240 0.626788090
0.891993650 0.474536720 0.360838960
0.975604670 0.190871320 0.362368150
0.850555100 0.476530510 0.622849040
0.767281060 0.496120630 0.408811480
0.892111180 0.173080980 0.577457460
0.975553920 0.496529990 0.573915550
0.850641350 0.171743330 0.412196470
0.975656420 0.173086650 0.577459540
0.850529340 0.495626790 0.409160620
0.767089180 0.171713810 0.412198840
0.892032880 0.496863650 0.573885720
0.975503190 0.506413160 0.463362480
0.850638780 0.162590170 0.523084440
0.766972490 0.509822340 0.519938910
0.892116760 0.162150310 0.466861690
0.767131820 0.162566550 0.523096970
0.892204390 0.506970010 0.463368930
0.975648740 0.162171240 0.466865400
0.850811660 0.508187940 0.519651570
0.440761050 0.632002780 0.427982210
0.359033650 0.653030750 0.527153680
0.362134710 0.707005560 0.439572820
0.290864080 0.725954510 0.535398270
0.373278610 0.697027910 0.628150730
0.287554620 0.784488720 0.450021500
0.512098550 0.666306850 0.333904910
0.592511340 0.632555300 0.426242860
0.518555590 0.650024830 0.524087040
0.439051130 0.738554420 0.346383790
0.516723420 0.705521300 0.434731620
0.440418720 0.725572800 0.533465650
0.523690560 0.696727260 0.621593100
0.363624420 0.812406300 0.354487100
0.436776350 0.783301910 0.445186070
0.366421780 0.802337290 0.542756560
0.448180790 0.769967340 0.631984430
0.362227390 0.856144770 0.455498890
0.681912700 0.653507570 0.520235390
0.589270320 0.738749080 0.343455230
0.672058680 0.707331090 0.432729230
0.601287160 0.725550250 0.530242970
0.674493910 0.697868370 0.622450560
0.514121100 0.812284340 0.353101640
0.597462300 0.783398580 0.441939260
0.520657100 0.803854030 0.540217320
0.599225660 0.770226990 0.628975110
0.517418880 0.858084410 0.452770190
0.447551410 0.876943980 0.549583180
0.524372250 0.843834960 0.640312750
0.750251960 0.726270980 0.525286990
0.664831340 0.812472190 0.348334120
0.747136930 0.785146720 0.440021920
0.675188950 0.802259330 0.536137460
0.672765640 0.856454600 0.449596570
0.594439580 0.877182890 0.546320940
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
----------------------------------------------------------------------------------------
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= 801
number of dos NEDOS = 301 number of ions NIONS = 244
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= 5786
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 36
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 14.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.25
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1336.0000 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 = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.98 310.31
Fermi-wavevector in a.u.,A,eV,Ry = 0.805402 1.521989 8.825723 0.648672
Thomas-Fermi vector in A = 1.913640
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 133
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)
0.22552215 0.33204826 0.26282919
0.10057990 0.33516059 0.72352196
0.01706098 0.33516051 0.72349399
0.14198155 0.33206786 0.26283367
0.01697582 0.37298778 0.26961875
0.14204680 0.29413923 0.71774993
0.22557125 0.37597836 0.71607210
0.10053898 0.29110916 0.26931312
0.22556052 0.29409890 0.71779587
0.10051645 0.37299068 0.26956029
0.01703174 0.29110255 0.26932742
0.14201009 0.37601554 0.71608512
0.22544519 0.41165424 0.28902533
0.10061436 0.25530600 0.69892175
0.01701578 0.41457608 0.69607944
0.14203837 0.25243973 0.28883020
0.01707036 0.25530796 0.69892847
0.14194545 0.41169450 0.28893937
0.22557767 0.25242530 0.28881821
0.10057916 0.41457522 0.69610908
0.01696695 0.44614601 0.31991630
0.14209106 0.22085707 0.66807039
0.22561111 0.44863896 0.66435055
0.10060190 0.21834620 0.32042074
0.22559480 0.22083622 0.66808279
0.10051921 0.44614989 0.31985986
0.01707269 0.21833322 0.32042235
0.14204801 0.44868633 0.66452567
0.22549915 0.47453140 0.36068733
0.10063454 0.19289027 0.62674410
0.01699198 0.47654951 0.62310240
0.14208913 0.19088047 0.36237103
0.01711072 0.19289090 0.62675325
0.14195285 0.47448388 0.36062432
0.22558826 0.19088182 0.36237892
0.10057739 0.47654187 0.62312185
0.01708240 0.49510768 0.40929739
0.14209687 0.17308559 0.57746296
0.22551655 0.49685624 0.57394256
0.10063725 0.17178780 0.41220949
0.22563868 0.17308220 0.57747219
0.10047867 0.49508186 0.40927860
0.01709698 0.17178880 0.41220880
0.14201600 0.49650819 0.57393137
0.22537226 0.50690336 0.46333911
0.10062723 0.16260474 0.52309005
0.01712057 0.50682320 0.51954221
0.14210364 0.16216701 0.46687396
0.01712573 0.16260869 0.52309122
0.14207843 0.50635593 0.46335271
0.22563150 0.16216181 0.46687663
0.10046338 0.50679841 0.51953978
0.47558320 0.33201082 0.26290995
0.35053069 0.33503323 0.72374419
0.26702757 0.33510148 0.72360551
0.39201127 0.33200726 0.26283143
0.26695632 0.37294794 0.26960616
0.39204208 0.29401367 0.71798971
0.47556743 0.37581017 0.71643491
0.35054225 0.29106079 0.26925107
0.47557964 0.29396569 0.71806460
0.35051646 0.37290768 0.26960629
0.26702386 0.29108124 0.26925827
0.39199100 0.37587499 0.71627798
0.47548193 0.41156721 0.28912510
0.35059543 0.25521739 0.69905989
0.26703974 0.41444947 0.69595978
0.39204341 0.25239389 0.28881235
0.26703849 0.25526314 0.69900288
0.39196925 0.41155391 0.28910940
0.47559473 0.25237758 0.28883730
0.35054435 0.41434935 0.69601939
0.26685208 0.44603385 0.32004074
0.39209141 0.22078697 0.66814923
0.47551173 0.44812611 0.66427765
0.35059878 0.21832516 0.32042867
0.47560048 0.22076535 0.66815481
0.35036956 0.44589373 0.32014194
0.26705592 0.21833611 0.32042354
0.39203635 0.44835909 0.66425055
0.47516345 0.47452105 0.36001223
0.35062007 0.19286044 0.62678091
0.26699504 0.47654131 0.62295989
0.39208813 0.19085588 0.36238858
0.26708845 0.19287580 0.62677526
0.39168375 0.47438299 0.36057132
0.47558323 0.19082970 0.36238066
0.35059035 0.47634605 0.62287015
0.26693131 0.49556876 0.40905192
0.39209617 0.17306605 0.57748323
0.47537938 0.49593305 0.57406386
0.35062871 0.17176642 0.41222442
0.47564390 0.17305588 0.57747767
0.35020914 0.49581985 0.40868426
0.26707862 0.17177921 0.41221885
0.39212834 0.49676064 0.57418428
0.47561420 0.50721115 0.46275167
0.35061719 0.16258435 0.52310711
0.26673674 0.50816879 0.51969316
0.39210396 0.16212747 0.46688378
0.26710933 0.16259518 0.52310830
0.39188653 0.50828242 0.46259807
0.47563717 0.16210768 0.46687575
0.35059264 0.50968988 0.52000611
0.72559971 0.33203094 0.26305949
0.60057841 0.33495236 0.72394245
0.51706314 0.33495736 0.72397952
0.64203479 0.33202260 0.26306421
0.51702265 0.37288131 0.26975588
0.64209124 0.29396890 0.71802449
0.72564098 0.37585277 0.71611306
0.60055779 0.29104761 0.26938307
0.72563199 0.29400183 0.71793317
0.60059663 0.37289572 0.26988343
0.51707291 0.29104109 0.26933186
0.64205880 0.37580656 0.71631651
0.72561549 0.41159283 0.28941442
0.60061966 0.25515880 0.69912103
0.51702456 0.41420822 0.69616553
0.64205372 0.25237859 0.28887071
0.51705833 0.25516752 0.69913581
0.64210943 0.41158753 0.28934090
0.72560263 0.25239020 0.28887663
0.60058656 0.41419432 0.69608131
0.51684337 0.44604882 0.31994762
0.64211140 0.22075726 0.66815601
0.72555635 0.44828332 0.66400866
0.60059197 0.21827418 0.32042273
0.72562753 0.22076546 0.66814132
0.60075189 0.44612295 0.32003350
0.51705676 0.21828427 0.32042737
0.64209612 0.44808964 0.66408282
0.72577083 0.47468327 0.36067666
0.60063378 0.19282463 0.62679047
0.51693153 0.47556639 0.62241117
0.64208843 0.19079806 0.36236309
0.51709358 0.19283569 0.62679282
0.64229724 0.47484407 0.35992706
0.72559422 0.19080867 0.36236217
0.60068259 0.47554999 0.62228100
0.51646920 0.49671970 0.40751252
0.64210187 0.17303523 0.57748444
0.72542933 0.49676671 0.57398522
0.60062854 0.17169828 0.41220577
0.72566253 0.17304332 0.57747802
0.60075922 0.49727876 0.40720284
0.51707701 0.17171403 0.41220666
0.64217324 0.49600160 0.57385944
0.72571909 0.50908216 0.46253559
0.60062189 0.16254426 0.52310601
0.51699013 0.50833383 0.52009366
0.64210111 0.16208392 0.46687517
0.51711220 0.16255706 0.52310686
0.64163829 0.50845634 0.46251139
0.72564384 0.16209685 0.46686945
0.60051229 0.50846302 0.52006783
0.97554732 0.33206726 0.26290024
0.85061133 0.33508945 0.72352712
0.76711424 0.33502994 0.72363110
0.89202225 0.33205100 0.26294022
0.76705493 0.37292422 0.26988806
0.89210176 0.29409820 0.71776132
0.97559847 0.37600482 0.71602412
0.85057330 0.29108563 0.26933868
0.97561430 0.29413549 0.71772747
0.85057565 0.37295023 0.26981403
0.76707113 0.29107459 0.26937825
0.89203169 0.37596993 0.71597113
0.97552161 0.41168250 0.28905833
0.85065443 0.25524539 0.69898723
0.76706552 0.41431615 0.69580355
0.89205328 0.25241390 0.28883047
0.76709933 0.25520560 0.69904533
0.89203521 0.41164924 0.28922248
0.97558918 0.25242517 0.28883419
0.85056448 0.41442072 0.69581313
0.76712118 0.44598930 0.32037956
0.89211801 0.22082095 0.66808951
0.97552342 0.44868633 0.66449217
0.85061575 0.21831715 0.32042263
0.97562237 0.22084805 0.66807119
0.85061764 0.44604888 0.32024336
0.76707325 0.21829489 0.32043073
0.89195420 0.44863570 0.66424801
0.97554687 0.47449062 0.36070225
0.85065031 0.19285416 0.62676798
0.76692656 0.47629731 0.62259808
0.89209921 0.19085219 0.36236309
0.76711690 0.19283824 0.62678809
0.89199365 0.47453672 0.36083896
0.97560467 0.19087132 0.36236815
0.85055510 0.47653051 0.62284904
0.76728106 0.49612063 0.40881148
0.89211118 0.17308098 0.57745746
0.97555392 0.49652999 0.57391555
0.85064135 0.17174333 0.41219647
0.97565642 0.17308665 0.57745954
0.85052934 0.49562679 0.40916062
0.76708918 0.17171381 0.41219884
0.89203288 0.49686365 0.57388572
0.97550319 0.50641316 0.46336248
0.85063878 0.16259017 0.52308444
0.76697249 0.50982234 0.51993891
0.89211676 0.16215031 0.46686169
0.76713182 0.16256655 0.52309697
0.89220439 0.50697001 0.46336893
0.97564874 0.16217124 0.46686540
0.85081166 0.50818794 0.51965157
0.44076105 0.63200278 0.42798221
0.35903365 0.65303075 0.52715368
0.36213471 0.70700556 0.43957282
0.29086408 0.72595451 0.53539827
0.37327861 0.69702791 0.62815073
0.28755462 0.78448872 0.45002150
0.51209855 0.66630685 0.33390491
0.59251134 0.63255530 0.42624286
0.51855559 0.65002483 0.52408704
0.43905113 0.73855442 0.34638379
0.51672342 0.70552130 0.43473162
0.44041872 0.72557280 0.53346565
0.52369056 0.69672726 0.62159310
0.36362442 0.81240630 0.35448710
0.43677635 0.78330191 0.44518607
0.36642178 0.80233729 0.54275656
0.44818079 0.76996734 0.63198443
0.36222739 0.85614477 0.45549889
0.68191270 0.65350757 0.52023539
0.58927032 0.73874908 0.34345523
0.67205868 0.70733109 0.43272923
0.60128716 0.72555025 0.53024297
0.67449391 0.69786837 0.62245056
0.51412110 0.81228434 0.35310164
0.59746230 0.78339858 0.44193926
0.52065710 0.80385403 0.54021732
0.59922566 0.77022699 0.62897511
0.51741888 0.85808441 0.45277019
0.44755141 0.87694398 0.54958318
0.52437225 0.84383496 0.64031275
0.75025196 0.72627098 0.52528699
0.66483134 0.81247219 0.34833412
0.74713693 0.78514672 0.44002192
0.67518895 0.80225933 0.53613746
0.67276564 0.85645460 0.44959657
0.59443958 0.87718289 0.54632094
position of ions in cartesian coordinates (Angst):
3.83387655 9.96144780 5.78224218
1.70985830 10.05481770 15.91748312
0.29003666 10.05481530 15.91686778
2.41368635 9.96203580 5.78234074
0.28858894 11.18963340 5.93161250
2.41479560 8.82417690 15.79049846
3.83471125 11.27935080 15.75358620
1.70916266 8.73327480 5.92488864
3.83452884 8.82296700 15.79150914
1.70877965 11.18972040 5.93032638
0.28953958 8.73307650 5.92520324
2.41417153 11.28046620 15.75387264
3.83256823 12.34962720 6.35855726
1.71044412 7.65918000 15.37627850
0.28926826 12.43728240 15.31374768
2.41465229 7.57319190 6.35426440
0.29019612 7.65923880 15.37642634
2.41307265 12.35083500 6.35666614
3.83482039 7.57275900 6.35400062
1.70984572 12.43725660 15.31439976
0.28843815 13.38438030 7.03815860
2.41554802 6.62571210 14.69754858
3.83538887 13.45916880 14.61571210
1.71023230 6.55038600 7.04925628
3.83511160 6.62508660 14.69782138
1.70882657 13.38449670 7.03691692
0.29023573 6.54999660 7.04929170
2.41481617 13.46058990 14.61956474
3.83348555 14.23594200 7.93512126
1.71078718 5.78670810 13.78837020
0.28886366 14.29648530 13.70825280
2.41551521 5.72641410 7.97216266
0.29088224 5.78672700 13.78857150
2.41319845 14.23451640 7.93373504
3.83500042 5.72645460 7.97233624
1.70981563 14.29625610 13.70868070
0.29040080 14.85323040 9.00454258
2.41564679 5.19256770 12.70418512
3.83378135 14.90568720 12.62673632
1.71083325 5.15363400 9.06860878
3.83585756 5.19246600 12.70438818
1.70813739 14.85245580 9.00412920
0.29064866 5.15366400 9.06859360
2.41427200 14.89524570 12.62649014
3.83132842 15.20710080 10.19346042
1.71066291 4.87814220 11.50798110
0.29104969 15.20469600 11.42992862
2.41576188 4.86501030 10.27122712
0.29113741 4.87826070 11.50800684
2.41533331 15.19067790 10.19375962
3.83573550 4.86485430 10.27128586
1.70787746 15.20395230 11.42987516
8.08491440 9.96032460 5.78401890
5.95902173 10.05099690 15.92237218
4.53946869 10.05304440 15.91932122
6.66419159 9.96021780 5.78229146
4.53825744 11.18843820 5.93133552
6.66471536 8.82041010 15.79577362
8.08464631 11.27430510 15.76156802
5.95921825 8.73182370 5.92352354
8.08485388 8.81897070 15.79742120
5.95877982 11.18723040 5.93133838
4.53940562 8.73243720 5.92368194
6.66384700 11.27624970 15.75811556
8.08319281 12.34701630 6.36075220
5.96012231 7.65652170 15.37931758
4.53967558 12.43348410 15.31111516
6.66473797 7.57181670 6.35387170
4.53965433 7.65789420 15.37806336
6.66347725 12.34661730 6.36040680
8.08511041 7.57132740 6.35442060
5.95925395 12.43048050 15.31242658
4.53648536 13.38101550 7.04089628
6.66555397 6.62360910 14.69928306
8.08369941 13.44378330 14.61410830
5.96017926 6.54975480 7.04943074
8.08520816 6.62296050 14.69940582
5.95628252 13.37681190 7.04312268
4.53995064 6.55008330 7.04931788
6.66461795 13.45077270 14.61351210
8.07777865 14.23563150 7.92026906
5.96054119 5.78581320 13.78918002
4.53891568 14.29623930 13.70511758
6.66549821 5.72567640 7.97254876
4.54050365 5.78627400 13.78905572
6.65862375 14.23148970 7.93256904
8.08491491 5.72489100 7.97237452
5.96003595 14.29038150 13.70314330
4.53783227 14.86706280 8.99914224
6.66563489 5.19198150 12.70463106
8.08144946 14.87799150 12.62940492
5.96068807 5.15299260 9.06893724
8.08594630 5.19167640 12.70450874
5.95355538 14.87459550 8.99105372
4.54033654 5.15337630 9.06881470
6.66618178 14.90281920 12.63205416
8.08544140 15.21633450 10.18053674
5.96049223 4.87753050 11.50835642
4.53452458 15.24506370 11.43324952
6.66576732 4.86382410 10.27144316
4.54085861 4.87785540 11.50838260
6.66207101 15.24847260 10.17715754
8.08583189 4.86323040 10.27126650
5.96007488 15.29069640 11.44013442
12.33519507 9.96092820 5.78730878
10.20983297 10.04857080 15.92673390
8.79007338 10.04872080 15.92754944
10.91459143 9.96067800 5.78741262
8.78938505 11.18643930 5.93462936
10.91555108 8.81906700 15.79653878
12.33589666 11.27558310 15.75448732
10.20948243 8.73142830 5.92642754
12.33574383 8.82005490 15.79452974
10.21014271 11.18687160 5.93743546
8.79023947 8.73123270 5.92530092
10.91499960 11.27419680 15.75896322
12.33546333 12.34778490 6.36711724
10.21053422 7.65476400 15.38066266
8.78941752 12.42624660 15.31564166
10.91491324 7.57135770 6.35515562
8.78999161 7.65502560 15.38098782
10.91586031 12.34762590 6.36549980
12.33524471 7.57170600 6.35528586
10.20997152 12.42582960 15.31378882
8.78633729 13.38146460 7.03884764
10.91589380 6.62271780 14.69943222
12.33445795 13.44849960 14.60819052
10.21006349 6.54822540 7.04930006
12.33566801 6.62296380 14.69910904
10.21278213 13.38368850 7.04073700
8.78996492 6.54852810 7.04940214
10.91563404 13.44268920 14.60982204
12.33810411 14.24049810 7.93488652
10.21077426 5.78473890 13.78939034
8.78783601 14.26699170 13.69304574
10.91550331 5.72394180 7.97198798
8.79059086 5.78507070 13.78944204
10.91905308 14.24532210 7.91839532
12.33510174 5.72426010 7.97196774
10.21160403 14.26649970 13.69018200
8.77997640 14.90159100 8.96527544
10.91573179 5.19105690 12.70465768
12.33229861 14.90300130 12.62767484
10.21068518 5.15094840 9.06852694
12.33626301 5.19129960 12.70451644
10.21290674 14.91836280 8.95846248
8.79030917 5.15142090 9.06854652
10.91694508 14.88004800 12.62490768
12.33722453 15.27246480 10.17578298
10.21057213 4.87632780 11.50833222
8.78883221 15.25001490 11.44206052
10.91571887 4.86251760 10.27125374
8.79090740 4.87671180 11.50835092
10.90785093 15.25369020 10.17525058
12.33594528 4.86290550 10.27112790
10.20870893 15.25389060 11.44149226
16.58430444 9.96201780 5.78380528
14.46039261 10.05268350 15.91759664
13.04094208 10.05089820 15.91988420
15.16437825 9.96153000 5.78468484
13.03993381 11.18772660 5.93753732
15.16572992 8.82294600 15.79074904
16.58517399 11.28014460 15.75253064
14.45974610 8.73256890 5.92545096
16.58544310 8.82406470 15.79000434
14.45978605 11.18850690 5.93590866
13.04020921 8.73223770 5.92632150
15.16453873 11.27909790 15.75136486
16.58386737 12.35047500 6.35928326
14.46112531 7.65736170 15.37771906
13.04011384 12.42948450 15.30767810
15.16490576 7.57241700 6.35427034
13.04068861 7.65616800 15.37899726
15.16459857 12.34947720 6.36289456
16.58501606 7.57275510 6.35435218
14.45959616 12.43262160 15.30788886
13.04106006 13.37967900 7.04835032
15.16600617 6.62462850 14.69796922
16.58389814 13.46058990 14.61882774
14.46046775 6.54951450 7.04929786
16.58558029 6.62544150 14.69756618
14.46049988 13.38146640 7.04535392
13.04024525 6.54884670 7.04947606
15.16322140 13.45907100 14.61345622
16.58429679 14.23471860 7.93544950
14.46105527 5.78562480 13.78889556
13.03775152 14.28891930 13.69715776
15.16568657 5.72556570 7.97198798
13.04098730 5.78514720 13.78933798
15.16389205 14.23610160 7.93845712
16.58527939 5.72613960 7.97209930
14.45943670 14.29591530 13.70267888
13.04377802 14.88361890 8.99385256
15.16589006 5.19242940 12.70406412
16.58441664 14.89589970 12.62614210
14.46090295 5.15229990 9.06832234
16.58615914 5.19259950 12.70410988
14.45899878 14.86880370 9.00153364
13.04051606 5.15141430 9.06837448
15.16455896 14.90590950 12.62548584
16.58355423 15.19239480 10.19397456
14.46085926 4.87770510 11.50785768
13.03853233 15.29467020 11.43865602
15.16598492 4.86450930 10.27095718
13.04124094 4.87699650 11.50813334
15.16747463 15.20910030 10.19411646
16.58602858 4.86513720 10.27103880
14.46379822 15.24563820 11.43233454
7.49293785 18.96008340 9.41560862
6.10357205 19.59092250 11.59738096
6.15629007 21.21016680 9.67060204
4.94468936 21.77863530 11.77876194
6.34573637 20.91083730 13.81931606
4.88842854 23.53466160 9.90047300
8.70567535 19.98920550 7.34590802
10.07269278 18.97665900 9.37734292
8.81544503 19.50074490 11.52991488
7.46386921 22.15663260 7.62044338
8.78429814 21.16563900 9.56409564
7.48711824 21.76718400 11.73624430
8.90273952 20.90181780 13.67504820
6.18161514 24.37218900 7.79871620
7.42519795 23.49905730 9.79409354
6.22917026 24.07011870 11.94064432
7.61907343 23.09902020 13.90365746
6.15786563 25.68434310 10.02097558
11.59251590 19.60522710 11.44517858
10.01759544 22.16247240 7.55601506
11.42499756 21.21993270 9.52004306
10.22188172 21.76650750 11.66534534
11.46639647 20.93605110 13.69391232
8.74005870 24.36853020 7.76823608
10.15685910 23.50195740 9.72266372
8.85117070 24.11562090 11.88478104
10.18683622 23.10680970 13.83745242
8.79612096 25.74253230 9.96094418
7.60837397 26.30831940 12.09082996
8.91432825 25.31504880 14.08688050
12.75428332 21.78812940 11.55631378
11.30213278 24.37416570 7.66335064
12.70132781 23.55440160 9.68048224
11.47821215 24.06777990 11.79502412
11.43701588 25.69363800 9.89112454
10.10547286 26.31548670 12.01906068
--------------------------------------------------------------------------------------------------------
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 1334810. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32959. kBytes
fftplans : 128280. kBytes
grid : 259190. kBytes
one-center: 3794. kBytes
wavefun : 880587. 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 1336.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1722
Maximum index for augmentation-charges 1829 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.079
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------