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 23:27:42
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 0.326 0.262- 4 1.42 57 1.42 63 1.42
2 0.101 0.332 0.721- 3 1.42 6 1.42 12 1.42
3 0.018 0.332 0.721- 2 1.42 163 1.42 165 1.42
4 0.142 0.326 0.262- 1 1.42 8 1.42 10 1.42
5 0.017 0.367 0.268- 10 1.42 157 1.42 169 1.42
6 0.143 0.291 0.715- 9 1.42 14 1.42 2 1.42
7 0.226 0.373 0.713- 12 1.42 67 1.42 55 1.43
8 0.101 0.286 0.269- 11 1.42 4 1.42 16 1.43
9 0.226 0.291 0.715- 6 1.42 69 1.42 55 1.42
10 0.101 0.367 0.268- 5 1.42 18 1.42 4 1.42
11 0.017 0.286 0.269- 8 1.42 157 1.42 175 1.42
12 0.143 0.373 0.713- 7 1.42 20 1.42 2 1.42
13 0.226 0.406 0.287- 73 1.42 18 1.42 57 1.42
14 0.101 0.252 0.697- 17 1.42 6 1.42 22 1.42
15 0.018 0.411 0.694- 20 1.42 179 1.42 163 1.42
16 0.142 0.247 0.289- 19 1.42 24 1.42 8 1.43
17 0.018 0.252 0.697- 14 1.42 165 1.42 181 1.42
18 0.142 0.406 0.287- 13 1.42 10 1.42 26 1.42
19 0.226 0.247 0.289- 16 1.42 79 1.42 63 1.42
20 0.101 0.411 0.693- 15 1.42 12 1.42 28 1.43
21 0.017 0.441 0.317- 26 1.42 169 1.42 185 1.42
22 0.143 0.217 0.667- 25 1.42 30 1.42 14 1.42
23 0.226 0.446 0.662- 28 1.42 83 1.43 67 1.43
24 0.101 0.213 0.321- 27 1.42 16 1.42 32 1.42
25 0.226 0.217 0.667- 22 1.42 85 1.42 69 1.42
26 0.101 0.441 0.317- 21 1.42 34 1.42 18 1.42
27 0.017 0.213 0.321- 24 1.42 191 1.42 175 1.42
28 0.142 0.446 0.662- 23 1.42 36 1.42 20 1.43
29 0.225 0.469 0.358- 34 1.42 89 1.42 73 1.42
30 0.101 0.189 0.626- 33 1.42 38 1.42 22 1.42
31 0.017 0.473 0.620- 36 1.42 195 1.42 179 1.42
32 0.142 0.185 0.362- 35 1.42 24 1.42 40 1.42
33 0.018 0.189 0.626- 30 1.42 197 1.42 181 1.42
34 0.142 0.469 0.358- 29 1.42 26 1.42 42 1.42
35 0.226 0.185 0.362- 32 1.42 79 1.42 95 1.43
36 0.101 0.473 0.620- 31 1.42 28 1.42 44 1.42
37 0.017 0.491 0.406- 42 1.42 185 1.42 201 1.42
38 0.143 0.168 0.577- 41 1.42 30 1.42 46 1.42
39 0.226 0.495 0.572- 44 1.42 83 1.42 99 1.45
40 0.101 0.166 0.412- 43 1.42 48 1.42 32 1.42
41 0.226 0.168 0.577- 38 1.42 85 1.42 101 1.42
42 0.100 0.491 0.406- 37 1.42 34 1.42 50 1.43
43 0.018 0.166 0.412- 40 1.42 207 1.42 191 1.43
44 0.142 0.493 0.571- 39 1.42 36 1.42 52 1.43
45 0.225 0.504 0.460- 50 1.43 89 1.43 99 1.46
46 0.101 0.157 0.523- 49 1.42 48 1.42 38 1.42
47 0.017 0.503 0.516- 52 1.41 195 1.43 201 1.43
48 0.143 0.157 0.467- 51 1.42 46 1.42 40 1.42
49 0.018 0.157 0.523- 46 1.42 207 1.42 197 1.42
50 0.142 0.504 0.460- 45 1.43 42 1.43 52 1.43
51 0.226 0.157 0.467- 48 1.42 95 1.42 101 1.42
52 0.100 0.504 0.516- 47 1.41 44 1.43 50 1.43
53 0.476 0.327 0.263- 56 1.42 115 1.42 109 1.42
54 0.351 0.332 0.721- 55 1.42 64 1.42 58 1.42
55 0.268 0.332 0.720- 54 1.42 9 1.42 7 1.43
56 0.392 0.327 0.262- 53 1.42 62 1.42 60 1.42
57 0.267 0.367 0.268- 62 1.42 1 1.42 13 1.42
58 0.393 0.291 0.716- 61 1.42 66 1.42 54 1.42
59 0.476 0.373 0.714- 64 1.42 119 1.42 107 1.42
60 0.351 0.286 0.269- 63 1.42 56 1.42 68 1.42
61 0.476 0.291 0.716- 58 1.42 107 1.42 121 1.42
62 0.351 0.367 0.268- 57 1.42 56 1.42 70 1.43
63 0.267 0.286 0.269- 60 1.42 1 1.42 19 1.42
64 0.392 0.373 0.714- 59 1.42 54 1.42 72 1.43
65 0.476 0.407 0.287- 70 1.42 125 1.42 109 1.42
66 0.351 0.252 0.697- 69 1.42 58 1.42 74 1.42
67 0.267 0.412 0.694- 7 1.42 72 1.42 23 1.43
68 0.392 0.247 0.289- 71 1.42 76 1.42 60 1.42
69 0.268 0.252 0.697- 66 1.42 9 1.42 25 1.42
70 0.392 0.407 0.287- 65 1.42 78 1.42 62 1.43
71 0.476 0.247 0.289- 68 1.42 131 1.42 115 1.42
72 0.351 0.412 0.694- 80 1.42 67 1.42 64 1.43
73 0.267 0.441 0.317- 13 1.42 78 1.42 29 1.42
74 0.393 0.217 0.667- 77 1.42 82 1.42 66 1.42
75 0.476 0.445 0.663- 80 1.41 119 1.42 135 1.43
76 0.351 0.213 0.321- 79 1.42 68 1.42 84 1.42
77 0.476 0.217 0.667- 74 1.42 137 1.42 121 1.42
78 0.351 0.441 0.317- 86 1.42 70 1.42 73 1.42
79 0.267 0.213 0.321- 76 1.42 35 1.42 19 1.42
80 0.393 0.446 0.664- 75 1.41 72 1.42 88 1.45
81 0.475 0.471 0.355- 86 1.41 125 1.42 141 1.44
82 0.351 0.189 0.626- 85 1.42 90 1.42 74 1.42
83 0.267 0.475 0.622- 39 1.42 23 1.43 88 1.44
84 0.392 0.185 0.363- 87 1.42 76 1.42 92 1.42
85 0.268 0.189 0.626- 82 1.42 25 1.42 41 1.42
86 0.392 0.471 0.355- 81 1.41 78 1.42 94 1.44
87 0.476 0.185 0.363- 84 1.42 131 1.42 147 1.42
88 0.352 0.477 0.625- 96 1.44 83 1.44 80 1.45
89 0.266 0.491 0.405- 29 1.42 94 1.43 45 1.43
90 0.393 0.168 0.577- 93 1.42 82 1.42 98 1.43
91 0.477 0.492 0.571- 135 1.43 96 1.44 151 1.44
92 0.351 0.166 0.412- 95 1.42 100 1.42 84 1.42
93 0.476 0.168 0.577- 90 1.42 137 1.42 153 1.42
94 0.350 0.493 0.404- 89 1.43 102 1.44 86 1.44
95 0.268 0.166 0.412- 92 1.42 51 1.42 35 1.43
96 0.392 0.493 0.571- 104 1.42 91 1.44 88 1.44
97 0.476 0.503 0.459- 141 1.43 102 1.44 151 1.44
98 0.351 0.157 0.523- 101 1.42 100 1.42 90 1.43
99 0.267 0.508 0.517- 104 1.44 39 1.45 45 1.46
100 0.393 0.157 0.467- 103 1.42 98 1.42 92 1.42
101 0.268 0.157 0.523- 98 1.42 51 1.42 41 1.42
102 0.392 0.503 0.459- 94 1.44 97 1.44 104 1.44
103 0.476 0.157 0.467- 100 1.42 147 1.42 153 1.42
104 0.351 0.503 0.516- 96 1.42 102 1.44 99 1.44
105 0.726 0.327 0.263- 108 1.42 161 1.42 167 1.42
106 0.601 0.332 0.722- 107 1.42 110 1.42 116 1.43
107 0.518 0.332 0.722- 106 1.42 61 1.42 59 1.42
108 0.642 0.327 0.263- 105 1.42 112 1.42 114 1.42
109 0.517 0.368 0.269- 114 1.42 53 1.42 65 1.42
110 0.643 0.291 0.716- 113 1.42 106 1.42 118 1.42
111 0.726 0.373 0.714- 116 1.42 159 1.42 171 1.42
112 0.601 0.286 0.270- 115 1.42 108 1.42 120 1.42
113 0.726 0.291 0.716- 110 1.42 173 1.42 159 1.42
114 0.601 0.368 0.269- 109 1.42 108 1.42 122 1.43
115 0.517 0.286 0.270- 112 1.42 53 1.42 71 1.42
116 0.643 0.373 0.714- 124 1.42 111 1.42 106 1.43
117 0.726 0.407 0.287- 122 1.42 177 1.42 161 1.43
118 0.601 0.252 0.698- 121 1.42 110 1.42 126 1.42
119 0.518 0.411 0.694- 75 1.42 59 1.42 124 1.42
120 0.642 0.247 0.289- 123 1.42 128 1.42 112 1.42
121 0.518 0.252 0.698- 118 1.42 61 1.42 77 1.42
122 0.642 0.407 0.287- 117 1.42 130 1.42 114 1.43
123 0.726 0.247 0.289- 120 1.42 183 1.42 167 1.42
124 0.601 0.411 0.694- 116 1.42 119 1.42 132 1.42
125 0.517 0.442 0.316- 81 1.42 65 1.42 130 1.43
126 0.643 0.217 0.667- 129 1.42 134 1.42 118 1.42
127 0.726 0.445 0.662- 132 1.42 171 1.42 187 1.43
128 0.601 0.213 0.321- 131 1.42 120 1.42 136 1.42
129 0.726 0.217 0.667- 126 1.42 189 1.42 173 1.43
130 0.601 0.442 0.317- 138 1.42 122 1.42 125 1.43
131 0.517 0.213 0.321- 128 1.42 87 1.42 71 1.42
132 0.643 0.445 0.663- 127 1.42 140 1.42 124 1.42
133 0.726 0.471 0.356- 138 1.42 177 1.42 193 1.43
134 0.601 0.189 0.626- 137 1.42 142 1.42 126 1.42
135 0.518 0.473 0.622- 140 1.43 75 1.43 91 1.43
136 0.642 0.185 0.363- 139 1.42 128 1.42 144 1.42
137 0.518 0.189 0.626- 134 1.42 77 1.42 93 1.42
138 0.643 0.472 0.356- 133 1.42 130 1.42 146 1.44
139 0.726 0.185 0.363- 136 1.42 183 1.42 199 1.42
140 0.602 0.473 0.621- 132 1.42 148 1.43 135 1.43
141 0.517 0.494 0.403- 97 1.43 81 1.44 146 1.44
142 0.643 0.168 0.577- 145 1.42 134 1.42 150 1.43
143 0.726 0.492 0.571- 148 1.41 187 1.42 203 1.43
144 0.601 0.166 0.412- 147 1.42 152 1.42 136 1.42
145 0.726 0.168 0.577- 142 1.42 189 1.42 205 1.42
146 0.601 0.495 0.403- 138 1.44 141 1.44 154 1.45
147 0.518 0.166 0.412- 144 1.42 103 1.42 87 1.42
148 0.643 0.492 0.571- 143 1.41 140 1.43 156 1.43
149 0.727 0.503 0.459- 193 1.42 203 1.43 154 1.43
150 0.601 0.157 0.523- 153 1.42 152 1.42 142 1.43
151 0.518 0.503 0.516- 156 1.42 91 1.44 97 1.44
152 0.643 0.157 0.467- 155 1.42 150 1.42 144 1.42
153 0.518 0.157 0.523- 150 1.42 103 1.42 93 1.42
154 0.643 0.505 0.459- 149 1.43 156 1.45 146 1.45
155 0.726 0.157 0.467- 152 1.42 199 1.42 205 1.42
156 0.601 0.504 0.517- 151 1.42 148 1.43 154 1.45
157 0.976 0.326 0.262- 160 1.42 5 1.42 11 1.42
158 0.851 0.332 0.722- 159 1.42 162 1.42 168 1.42
159 0.768 0.332 0.722- 158 1.42 111 1.42 113 1.42
160 0.892 0.327 0.262- 157 1.42 164 1.42 166 1.42
161 0.767 0.368 0.269- 166 1.42 105 1.42 117 1.43
162 0.893 0.291 0.716- 165 1.42 158 1.42 170 1.42
163 0.976 0.373 0.714- 168 1.42 3 1.42 15 1.42
164 0.851 0.286 0.269- 167 1.42 160 1.42 172 1.43
165 0.976 0.291 0.716- 162 1.42 17 1.42 3 1.42
166 0.851 0.368 0.268- 161 1.42 174 1.42 160 1.42
167 0.767 0.286 0.270- 164 1.42 105 1.42 123 1.42
168 0.893 0.373 0.714- 163 1.42 176 1.42 158 1.42
169 0.976 0.406 0.287- 174 1.42 21 1.42 5 1.42
170 0.851 0.252 0.697- 173 1.42 162 1.42 178 1.42
171 0.768 0.411 0.694- 176 1.42 127 1.42 111 1.42
172 0.892 0.247 0.289- 175 1.42 180 1.42 164 1.43
173 0.768 0.252 0.698- 170 1.42 113 1.42 129 1.43
174 0.892 0.406 0.287- 169 1.42 182 1.42 166 1.42
175 0.976 0.247 0.289- 172 1.42 11 1.42 27 1.42
176 0.851 0.411 0.694- 171 1.42 168 1.42 184 1.42
177 0.767 0.442 0.317- 182 1.42 117 1.42 133 1.42
178 0.893 0.217 0.667- 181 1.42 170 1.42 186 1.42
179 0.976 0.445 0.662- 184 1.42 15 1.42 31 1.42
180 0.851 0.213 0.321- 183 1.42 172 1.42 188 1.42
181 0.976 0.217 0.667- 178 1.42 33 1.42 17 1.42
182 0.851 0.441 0.317- 177 1.42 190 1.42 174 1.42
183 0.767 0.213 0.321- 180 1.42 139 1.42 123 1.42
184 0.893 0.445 0.662- 179 1.42 192 1.42 176 1.42
185 0.976 0.470 0.357- 190 1.42 21 1.42 37 1.42
186 0.851 0.189 0.626- 189 1.42 194 1.42 178 1.42
187 0.768 0.473 0.620- 192 1.42 143 1.42 127 1.43
188 0.892 0.185 0.362- 191 1.42 180 1.42 196 1.42
189 0.768 0.189 0.626- 186 1.42 129 1.42 145 1.42
190 0.892 0.470 0.357- 185 1.42 182 1.42 198 1.42
191 0.976 0.185 0.362- 188 1.42 27 1.42 43 1.43
192 0.851 0.473 0.620- 187 1.42 184 1.42 200 1.42
193 0.768 0.492 0.405- 198 1.42 149 1.42 133 1.43
194 0.893 0.168 0.577- 197 1.42 186 1.42 202 1.42
195 0.976 0.493 0.571- 200 1.42 31 1.42 47 1.43
196 0.851 0.166 0.412- 199 1.42 204 1.42 188 1.42
197 0.976 0.168 0.577- 194 1.42 33 1.42 49 1.42
198 0.851 0.491 0.406- 193 1.42 190 1.42 206 1.43
199 0.768 0.166 0.412- 196 1.42 155 1.42 139 1.42
200 0.892 0.492 0.571- 195 1.42 192 1.42 208 1.43
201 0.976 0.502 0.460- 206 1.41 37 1.42 47 1.43
202 0.851 0.157 0.523- 205 1.42 204 1.42 194 1.42
203 0.768 0.503 0.516- 208 1.42 149 1.43 143 1.43
204 0.893 0.157 0.467- 207 1.42 202 1.42 196 1.42
205 0.768 0.157 0.523- 202 1.42 155 1.42 145 1.42
206 0.892 0.502 0.460- 201 1.41 208 1.42 198 1.43
207 0.976 0.157 0.467- 204 1.42 43 1.42 49 1.42
208 0.851 0.502 0.516- 203 1.42 206 1.42 200 1.43
209 0.468 0.699 0.415- 216 1.74 210 2.31 211 2.52 214 2.82
210 0.596 0.725 0.417- 209 2.31 211 2.53
211 0.511 0.743 0.507- 213 2.02 214 2.34 209 2.52 210 2.53
212 0.417 0.711 0.625- 214 2.19 213 2.24
213 0.522 0.692 0.568- 211 2.02 212 2.24 214 2.47
214 0.389 0.709 0.528- 217 2.12 212 2.19 211 2.34 213 2.47 209 2.82
215 0.266 0.713 0.407- 217 2.19 216 2.34
216 0.395 0.736 0.392- 209 1.74 215 2.34 217 2.47
217 0.313 0.753 0.481- 214 2.12 215 2.19 216 2.47
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)
0.225915430 0.326431530 0.262031630
0.101244650 0.332057490 0.720755850
0.017775850 0.331965690 0.721101100
0.142306590 0.326404240 0.261957870
0.017201950 0.367435140 0.267952440
0.142665000 0.291046330 0.715162710
0.226183930 0.373140680 0.712881910
0.100864310 0.285546740 0.269005820
0.226190010 0.291121990 0.715013500
0.100737950 0.367383710 0.267970830
0.017294920 0.285574560 0.269065100
0.142619820 0.372963780 0.713072240
0.225691610 0.406232580 0.286879890
0.101215460 0.252050050 0.697071640
0.017605280 0.411320250 0.693522600
0.142418200 0.246938430 0.288854460
0.017688390 0.251989600 0.697229600
0.142136320 0.406185400 0.286859450
0.225942030 0.246942990 0.288889710
0.101112580 0.411435750 0.693294270
0.017108310 0.440985290 0.316998320
0.142655850 0.217259630 0.666826670
0.225945270 0.446396170 0.662425230
0.100969920 0.212895860 0.320551300
0.226120620 0.217266180 0.666795330
0.100580380 0.440793360 0.317285560
0.017395410 0.212908060 0.320568690
0.142469580 0.445763830 0.661875720
0.225232800 0.469373270 0.357638660
0.101150510 0.188782790 0.626198320
0.017362150 0.473094230 0.620233050
0.142472990 0.185394370 0.362454190
0.017598950 0.188793430 0.626239090
0.141815730 0.469337350 0.357783500
0.225983970 0.185375980 0.362452920
0.100824320 0.473359370 0.620211370
0.017115920 0.490588960 0.405883100
0.142594620 0.168359140 0.577379490
0.225733010 0.494716010 0.572205620
0.101005350 0.166200920 0.412255530
0.226100590 0.168342670 0.577375820
0.100357550 0.490691790 0.405895690
0.017505760 0.166211660 0.412274260
0.142381050 0.493475440 0.571103340
0.225479220 0.504123350 0.459605850
0.101064510 0.157376900 0.523148540
0.017296260 0.502819880 0.516322040
0.142513220 0.156637080 0.466942190
0.017573820 0.157407580 0.523172700
0.141529390 0.503622860 0.459737350
0.226058090 0.156612170 0.466941320
0.100410630 0.503518260 0.516474600
0.475977270 0.326646050 0.262708650
0.351024890 0.332029910 0.720795550
0.267610280 0.332151750 0.720426630
0.392408530 0.326527950 0.262420210
0.267371770 0.367401240 0.268071140
0.392501630 0.290957120 0.715543240
0.475999940 0.372593600 0.714365770
0.350978260 0.285626350 0.269310030
0.476071410 0.290762590 0.715982130
0.350888310 0.367484020 0.268160430
0.267445330 0.285560960 0.269141690
0.392494890 0.372944710 0.713710650
0.475846850 0.406749940 0.286647860
0.351085430 0.252025820 0.697094410
0.267435460 0.411843870 0.693521690
0.392474010 0.247003610 0.289111150
0.267608450 0.252095630 0.696939850
0.392292880 0.406525240 0.286558080
0.475954520 0.247058510 0.289230090
0.351175970 0.411731580 0.693983290
0.266946520 0.440894600 0.317158630
0.392601600 0.217208880 0.666928900
0.475949540 0.444993700 0.663376710
0.351006430 0.212892930 0.320637180
0.476085030 0.217154180 0.667035640
0.350628570 0.441282280 0.316501820
0.267440560 0.212880500 0.320588720
0.392877620 0.446286950 0.663912630
0.475283190 0.471295350 0.354973750
0.351133440 0.188771550 0.626209820
0.266972880 0.475409580 0.621902600
0.392492100 0.185351820 0.362502910
0.267583630 0.188773480 0.626191030
0.392090060 0.470764100 0.355404650
0.475987340 0.185348690 0.362524490
0.351699110 0.477288270 0.624561360
0.266290000 0.491145720 0.405331900
0.392609030 0.168358370 0.577399840
0.476665240 0.492200020 0.571344890
0.351007190 0.166135990 0.412271530
0.476106970 0.168376300 0.577421690
0.350243910 0.492646960 0.403737160
0.267506290 0.166157090 0.412257920
0.392264210 0.493123690 0.571187990
0.475992950 0.502521950 0.458715520
0.351078240 0.157341590 0.523169310
0.267224580 0.508174320 0.517486650
0.392529850 0.156595030 0.466969140
0.267581870 0.157338900 0.523155460
0.391543700 0.502806750 0.458939450
0.476070280 0.156597610 0.466992240
0.351414770 0.503364540 0.516406420
0.725812710 0.326654190 0.262827460
0.601082670 0.331726010 0.721923450
0.517557030 0.331716640 0.721891470
0.642275940 0.326721860 0.263024790
0.517370580 0.367660520 0.268641590
0.642592390 0.290746740 0.716175820
0.726287330 0.372653230 0.714277840
0.600886350 0.285797530 0.269830300
0.726205220 0.290770480 0.716112420
0.600843810 0.367718610 0.268931930
0.517422690 0.285758100 0.269746790
0.642704760 0.372618820 0.714302890
0.725790660 0.406658550 0.287095180
0.601102540 0.251816510 0.697634170
0.517618470 0.410899290 0.694261640
0.642394910 0.247103650 0.289324750
0.517563240 0.251830600 0.697560670
0.642305070 0.406795520 0.287276890
0.725865700 0.247081720 0.289256380
0.601364050 0.410987930 0.694088280
0.517145020 0.441949690 0.316108320
0.642616580 0.217155380 0.667139510
0.726408760 0.445089860 0.662238840
0.600979740 0.212943520 0.320769900
0.726128130 0.217175820 0.667115230
0.601054160 0.442079670 0.316604950
0.517439340 0.212932580 0.320757050
0.643112860 0.445042190 0.662521040
0.725942470 0.470908080 0.356409600
0.601139800 0.188776800 0.626322310
0.518009590 0.472701120 0.621534700
0.642484320 0.185362990 0.362551020
0.517576910 0.188766580 0.626296780
0.642701300 0.471655340 0.355580030
0.725976440 0.185375080 0.362537730
0.601906120 0.472686640 0.620711170
0.516732010 0.493877020 0.402827000
0.642600520 0.168419170 0.577456730
0.726272220 0.492339770 0.570709780
0.601018830 0.166141030 0.412319280
0.726109530 0.168431390 0.577448720
0.601473520 0.494919380 0.402964210
0.517520700 0.166131720 0.412310620
0.643057130 0.492351550 0.571028230
0.726500690 0.503321790 0.459428750
0.601085970 0.157400660 0.523222930
0.517694840 0.502886190 0.515865320
0.642537520 0.156637070 0.467015810
0.517590630 0.157377790 0.523206900
0.642536050 0.505024910 0.459042490
0.726075780 0.156651060 0.467010190
0.601476570 0.503990040 0.516547640
0.975760720 0.326467650 0.262049110
0.851270240 0.331844950 0.721626280
0.767751730 0.331803530 0.721771110
0.892187080 0.326538150 0.262250700
0.767232610 0.367626150 0.268576620
0.892733010 0.290846070 0.715896060
0.976268120 0.372794110 0.713730050
0.850784600 0.285668330 0.269378030
0.976278440 0.290902290 0.715691990
0.850698530 0.367545330 0.268266720
0.767284830 0.285737840 0.269595150
0.892755920 0.372731700 0.714005970
0.975693960 0.406365090 0.286600410
0.851214710 0.251907250 0.697469760
0.767809630 0.411106000 0.694035090
0.892350030 0.247014340 0.289020850
0.767650260 0.251890360 0.697543840
0.892199210 0.406478800 0.286697590
0.975853700 0.246984530 0.288922410
0.851299970 0.411165090 0.693910320
0.767337130 0.441528670 0.316894690
0.892668200 0.217212810 0.667043280
0.976033420 0.445343940 0.661943610
0.850948940 0.212935070 0.320662550
0.976162700 0.217221430 0.666985870
0.850878860 0.441310110 0.316844690
0.767391360 0.212941110 0.320719740
0.892606810 0.445221610 0.662033930
0.975732290 0.469742400 0.357307910
0.851148460 0.188808660 0.626286840
0.767699530 0.472681000 0.620161870
0.892465830 0.185400710 0.362498180
0.767589940 0.188811420 0.626316830
0.892385010 0.469969790 0.357142090
0.975968900 0.185412930 0.362468230
0.851055600 0.472744290 0.620227290
0.767662980 0.491676640 0.405306080
0.892591700 0.168434910 0.577429510
0.975704960 0.492563410 0.570798860
0.851017360 0.166198190 0.412298150
0.976105130 0.168411950 0.577405830
0.850958130 0.490930330 0.405628050
0.767515160 0.166175130 0.412320230
0.892409680 0.492322450 0.570687050
0.975677830 0.501941270 0.459981570
0.851073670 0.157436370 0.523200520
0.767603490 0.502686100 0.515960140
0.892524300 0.156681950 0.466988660
0.767583530 0.157435320 0.523221100
0.892476880 0.501869770 0.459890850
0.976061400 0.156679080 0.466965890
0.850848200 0.502358860 0.516103540
0.468378850 0.699418510 0.415482300
0.596387360 0.724790270 0.416564730
0.511065550 0.742942820 0.507492390
0.417426770 0.710545000 0.624776470
0.521717930 0.692277540 0.567580950
0.389441710 0.709170870 0.527587860
0.265815370 0.712525310 0.407159530
0.395364060 0.736281710 0.391620220
0.312762030 0.753258320 0.481277530
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= 588
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= 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 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 14.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.25
virtual crystal weights
VCA = 1.00 1.00
NELECT = 958.0000 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 = 0.43E-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 = 0.720885 1.362274 7.070601 0.519675
Thomas-Fermi vector in A = 1.810451
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)
0.22591543 0.32643153 0.26203163
0.10124465 0.33205749 0.72075585
0.01777585 0.33196569 0.72110110
0.14230659 0.32640424 0.26195787
0.01720195 0.36743514 0.26795244
0.14266500 0.29104633 0.71516271
0.22618393 0.37314068 0.71288191
0.10086431 0.28554674 0.26900582
0.22619001 0.29112199 0.71501350
0.10073795 0.36738371 0.26797083
0.01729492 0.28557456 0.26906510
0.14261982 0.37296378 0.71307224
0.22569161 0.40623258 0.28687989
0.10121546 0.25205005 0.69707164
0.01760528 0.41132025 0.69352260
0.14241820 0.24693843 0.28885446
0.01768839 0.25198960 0.69722960
0.14213632 0.40618540 0.28685945
0.22594203 0.24694299 0.28888971
0.10111258 0.41143575 0.69329427
0.01710831 0.44098529 0.31699832
0.14265585 0.21725963 0.66682667
0.22594527 0.44639617 0.66242523
0.10096992 0.21289586 0.32055130
0.22612062 0.21726618 0.66679533
0.10058038 0.44079336 0.31728556
0.01739541 0.21290806 0.32056869
0.14246958 0.44576383 0.66187572
0.22523280 0.46937327 0.35763866
0.10115051 0.18878279 0.62619832
0.01736215 0.47309423 0.62023305
0.14247299 0.18539437 0.36245419
0.01759895 0.18879343 0.62623909
0.14181573 0.46933735 0.35778350
0.22598397 0.18537598 0.36245292
0.10082432 0.47335937 0.62021137
0.01711592 0.49058896 0.40588310
0.14259462 0.16835914 0.57737949
0.22573301 0.49471601 0.57220562
0.10100535 0.16620092 0.41225553
0.22610059 0.16834267 0.57737582
0.10035755 0.49069179 0.40589569
0.01750576 0.16621166 0.41227426
0.14238105 0.49347544 0.57110334
0.22547922 0.50412335 0.45960585
0.10106451 0.15737690 0.52314854
0.01729626 0.50281988 0.51632204
0.14251322 0.15663708 0.46694219
0.01757382 0.15740758 0.52317270
0.14152939 0.50362286 0.45973735
0.22605809 0.15661217 0.46694132
0.10041063 0.50351826 0.51647460
0.47597727 0.32664605 0.26270865
0.35102489 0.33202991 0.72079555
0.26761028 0.33215175 0.72042663
0.39240853 0.32652795 0.26242021
0.26737177 0.36740124 0.26807114
0.39250163 0.29095712 0.71554324
0.47599994 0.37259360 0.71436577
0.35097826 0.28562635 0.26931003
0.47607141 0.29076259 0.71598213
0.35088831 0.36748402 0.26816043
0.26744533 0.28556096 0.26914169
0.39249489 0.37294471 0.71371065
0.47584685 0.40674994 0.28664786
0.35108543 0.25202582 0.69709441
0.26743546 0.41184387 0.69352169
0.39247401 0.24700361 0.28911115
0.26760845 0.25209563 0.69693985
0.39229288 0.40652524 0.28655808
0.47595452 0.24705851 0.28923009
0.35117597 0.41173158 0.69398329
0.26694652 0.44089460 0.31715863
0.39260160 0.21720888 0.66692890
0.47594954 0.44499370 0.66337671
0.35100643 0.21289293 0.32063718
0.47608503 0.21715418 0.66703564
0.35062857 0.44128228 0.31650182
0.26744056 0.21288050 0.32058872
0.39287762 0.44628695 0.66391263
0.47528319 0.47129535 0.35497375
0.35113344 0.18877155 0.62620982
0.26697288 0.47540958 0.62190260
0.39249210 0.18535182 0.36250291
0.26758363 0.18877348 0.62619103
0.39209006 0.47076410 0.35540465
0.47598734 0.18534869 0.36252449
0.35169911 0.47728827 0.62456136
0.26629000 0.49114572 0.40533190
0.39260903 0.16835837 0.57739984
0.47666524 0.49220002 0.57134489
0.35100719 0.16613599 0.41227153
0.47610697 0.16837630 0.57742169
0.35024391 0.49264696 0.40373716
0.26750629 0.16615709 0.41225792
0.39226421 0.49312369 0.57118799
0.47599295 0.50252195 0.45871552
0.35107824 0.15734159 0.52316931
0.26722458 0.50817432 0.51748665
0.39252985 0.15659503 0.46696914
0.26758187 0.15733890 0.52315546
0.39154370 0.50280675 0.45893945
0.47607028 0.15659761 0.46699224
0.35141477 0.50336454 0.51640642
0.72581271 0.32665419 0.26282746
0.60108267 0.33172601 0.72192345
0.51755703 0.33171664 0.72189147
0.64227594 0.32672186 0.26302479
0.51737058 0.36766052 0.26864159
0.64259239 0.29074674 0.71617582
0.72628733 0.37265323 0.71427784
0.60088635 0.28579753 0.26983030
0.72620522 0.29077048 0.71611242
0.60084381 0.36771861 0.26893193
0.51742269 0.28575810 0.26974679
0.64270476 0.37261882 0.71430289
0.72579066 0.40665855 0.28709518
0.60110254 0.25181651 0.69763417
0.51761847 0.41089929 0.69426164
0.64239491 0.24710365 0.28932475
0.51756324 0.25183060 0.69756067
0.64230507 0.40679552 0.28727689
0.72586570 0.24708172 0.28925638
0.60136405 0.41098793 0.69408828
0.51714502 0.44194969 0.31610832
0.64261658 0.21715538 0.66713951
0.72640876 0.44508986 0.66223884
0.60097974 0.21294352 0.32076990
0.72612813 0.21717582 0.66711523
0.60105416 0.44207967 0.31660495
0.51743934 0.21293258 0.32075705
0.64311286 0.44504219 0.66252104
0.72594247 0.47090808 0.35640960
0.60113980 0.18877680 0.62632231
0.51800959 0.47270112 0.62153470
0.64248432 0.18536299 0.36255102
0.51757691 0.18876658 0.62629678
0.64270130 0.47165534 0.35558003
0.72597644 0.18537508 0.36253773
0.60190612 0.47268664 0.62071117
0.51673201 0.49387702 0.40282700
0.64260052 0.16841917 0.57745673
0.72627222 0.49233977 0.57070978
0.60101883 0.16614103 0.41231928
0.72610953 0.16843139 0.57744872
0.60147352 0.49491938 0.40296421
0.51752070 0.16613172 0.41231062
0.64305713 0.49235155 0.57102823
0.72650069 0.50332179 0.45942875
0.60108597 0.15740066 0.52322293
0.51769484 0.50288619 0.51586532
0.64253752 0.15663707 0.46701581
0.51759063 0.15737779 0.52320690
0.64253605 0.50502491 0.45904249
0.72607578 0.15665106 0.46701019
0.60147657 0.50399004 0.51654764
0.97576072 0.32646765 0.26204911
0.85127024 0.33184495 0.72162628
0.76775173 0.33180353 0.72177111
0.89218708 0.32653815 0.26225070
0.76723261 0.36762615 0.26857662
0.89273301 0.29084607 0.71589606
0.97626812 0.37279411 0.71373005
0.85078460 0.28566833 0.26937803
0.97627844 0.29090229 0.71569199
0.85069853 0.36754533 0.26826672
0.76728483 0.28573784 0.26959515
0.89275592 0.37273170 0.71400597
0.97569396 0.40636509 0.28660041
0.85121471 0.25190725 0.69746976
0.76780963 0.41110600 0.69403509
0.89235003 0.24701434 0.28902085
0.76765026 0.25189036 0.69754384
0.89219921 0.40647880 0.28669759
0.97585370 0.24698453 0.28892241
0.85129997 0.41116509 0.69391032
0.76733713 0.44152867 0.31689469
0.89266820 0.21721281 0.66704328
0.97603342 0.44534394 0.66194361
0.85094894 0.21293507 0.32066255
0.97616270 0.21722143 0.66698587
0.85087886 0.44131011 0.31684469
0.76739136 0.21294111 0.32071974
0.89260681 0.44522161 0.66203393
0.97573229 0.46974240 0.35730791
0.85114846 0.18880866 0.62628684
0.76769953 0.47268100 0.62016187
0.89246583 0.18540071 0.36249818
0.76758994 0.18881142 0.62631683
0.89238501 0.46996979 0.35714209
0.97596890 0.18541293 0.36246823
0.85105560 0.47274429 0.62022729
0.76766298 0.49167664 0.40530608
0.89259170 0.16843491 0.57742951
0.97570496 0.49256341 0.57079886
0.85101736 0.16619819 0.41229815
0.97610513 0.16841195 0.57740583
0.85095813 0.49093033 0.40562805
0.76751516 0.16617513 0.41232023
0.89240968 0.49232245 0.57068705
0.97567783 0.50194127 0.45998157
0.85107367 0.15743637 0.52320052
0.76760349 0.50268610 0.51596014
0.89252430 0.15668195 0.46698866
0.76758353 0.15743532 0.52322110
0.89247688 0.50186977 0.45989085
0.97606140 0.15667908 0.46696589
0.85084820 0.50235886 0.51610354
0.46837885 0.69941851 0.41548230
0.59638736 0.72479027 0.41656473
0.51106555 0.74294282 0.50749239
0.41742677 0.71054500 0.62477647
0.52171793 0.69227754 0.56758095
0.38944171 0.70917087 0.52758786
0.26581537 0.71252531 0.40715953
0.39536406 0.73628171 0.39162022
0.31276203 0.75325832 0.48127753
position of ions in cartesian coordinates (Angst):
3.84056231 9.79294590 5.76469586
1.72115905 9.96172470 15.85662870
0.30218945 9.95897070 15.86422420
2.41921203 9.79212720 5.76307314
0.29243315 11.02305420 5.89495368
2.42530500 8.73138990 15.73357962
3.84512681 11.19422040 15.68340202
1.71469327 8.56640220 5.91812804
3.84523017 8.73365970 15.73029700
1.71254515 11.02151130 5.89535826
0.29401364 8.56723680 5.91943220
2.42453694 11.18891340 15.68758928
3.83675737 12.18697740 6.31135758
1.72066282 7.56150150 15.33557608
0.29928976 12.33960750 15.25749720
2.42110940 7.40815290 6.35479812
0.30070263 7.55968800 15.33905120
2.41631744 12.18556200 6.31090790
3.84101451 7.40828970 6.35557362
1.71891386 12.34307250 15.25247394
0.29084127 13.22955870 6.97396304
2.42514945 6.51778890 14.67018674
3.84106959 13.39188510 14.57335506
1.71648864 6.38687580 7.05212860
3.84405054 6.51798540 14.66949726
1.70986646 13.22380080 6.98028232
0.29572197 6.38724180 7.05251118
2.42198286 13.37291490 14.56126584
3.82895760 14.08119810 7.86805052
1.71955867 5.66348370 13.77636304
0.29515655 14.19282690 13.64512710
2.42204083 5.56183110 7.97399218
0.29918215 5.66380290 13.77725998
2.41086741 14.08012050 7.87123700
3.84172749 5.56127940 7.97396424
1.71401344 14.20078110 13.64465014
0.29097064 14.71766880 8.92942820
2.42410854 5.05077420 12.70234878
3.83746117 14.84148030 12.58852364
1.71709095 4.98602760 9.06962166
3.84371003 5.05028010 12.70226804
1.70607835 14.72075370 8.92970518
0.29759792 4.98634980 9.07003372
2.42047785 14.80426320 12.56427348
3.83314674 15.12370050 10.11132870
1.71809667 4.72130700 11.50926788
0.29403642 15.08459640 11.35908488
2.42272474 4.69911240 10.27272818
0.29875494 4.72222740 11.50979940
2.40599963 15.10868580 10.11422170
3.84298753 4.69836510 10.27270904
1.70698071 15.10554780 11.36244120
8.09161359 9.79938150 5.77959030
5.96742313 9.96089730 15.85750210
4.54937476 9.96455250 15.84938586
6.67094501 9.79583850 5.77324462
4.54532009 11.02203720 5.89756508
6.67252771 8.72871360 15.74195128
8.09199898 11.17780800 15.71604694
5.96663042 8.56879050 5.92482066
8.09321397 8.72287770 15.75160686
5.96510127 11.02452060 5.89952946
4.54657061 8.56682880 5.92111718
6.67241313 11.18834130 15.70163430
8.08939645 12.20249820 6.30625292
5.96845231 7.56077460 15.33607702
4.54640282 12.35531610 15.25747718
6.67205817 7.41010830 6.36044530
4.54934365 7.56286890 15.33267670
6.66897896 12.19575720 6.30427776
8.09122684 7.41175530 6.36306198
5.96999149 12.35194740 15.26763238
4.53809084 13.22683800 6.97748986
6.67422720 6.51626640 14.67243580
8.09114218 13.34981100 14.59428762
5.96710931 6.38678790 7.05401796
8.09344551 6.51462540 14.67478408
5.96068569 13.23846840 6.96304004
4.54648952 6.38641500 7.05295184
6.67891954 13.38860850 14.60607786
8.07981423 14.13886050 7.80942250
5.96926848 5.66314650 13.77661604
4.53853896 14.26228740 13.68185720
6.67236570 5.56055460 7.97506402
4.54892171 5.66320440 13.77620266
6.66553102 14.12292300 7.81890230
8.09178478 5.56046070 7.97553878
5.97888487 14.31864810 13.74034992
4.52693000 14.73437160 8.91730180
6.67435351 5.05075110 12.70279648
8.10330908 14.76600060 12.56958758
5.96712223 4.98407970 9.06997366
8.09381849 5.05128900 12.70327718
5.95414647 14.77940880 8.88221752
4.54760693 4.98471270 9.06967424
6.66849157 14.79371070 12.56613578
8.09188015 15.07565850 10.09174144
5.96833008 4.72024770 11.50972482
4.54281786 15.24522960 11.38470630
6.67300745 4.69785090 10.27332108
4.54889179 4.72016700 11.50942012
6.65624290 15.08420250 10.09666790
8.09319476 4.69792830 10.27382928
5.97405109 15.10093620 11.36094124
12.33881607 9.79962570 5.78220412
10.21840539 9.95178030 15.88231590
8.79846951 9.95149920 15.88161234
10.91869098 9.80165580 5.78654538
8.79529986 11.02981560 5.91011498
10.92407063 8.72240220 15.75586804
12.34688461 11.17959690 15.71411248
10.21506795 8.57392590 5.93626660
12.34548874 8.72311440 15.75447324
10.21434477 11.03155830 5.91650246
8.79618573 8.57274300 5.93442938
10.92598092 11.17856460 15.71466358
12.33844122 12.19975650 6.31609396
10.21874318 7.55449530 15.34795174
8.79951399 12.32697870 15.27375608
10.92071347 7.41310950 6.36514450
8.79857508 7.55491800 15.34633474
10.91918619 12.20386560 6.32009158
12.33971690 7.41245160 6.36364036
10.22318885 12.32963790 15.26994216
8.79146534 13.25849070 6.95438304
10.92448186 6.51466140 14.67706922
12.34894892 13.35269580 14.56925448
10.21665558 6.38830560 7.05693780
12.34417821 6.51527460 14.67653506
10.21792072 13.26239010 6.96530890
8.79646878 6.38797740 7.05665510
10.93291862 13.35126570 14.57546288
12.34102199 14.12724240 7.84101120
10.21937660 5.66330400 13.77909082
8.80616303 14.18103360 13.67376340
10.92223344 5.56088970 7.97612244
8.79880747 5.66299740 13.77852916
10.92592210 14.14966020 7.82276066
12.34159948 5.56125240 7.97583006
10.23240404 14.18059920 13.65564574
8.78444417 14.81631060 8.86219400
10.92420884 5.05257510 12.70404806
12.34662774 14.77019310 12.55561516
10.21732011 4.98423090 9.07102416
12.34386201 5.05294170 12.70387184
10.22504984 14.84758140 8.86521262
8.79785190 4.98395160 9.07083364
10.93197121 14.77054650 12.56262106
12.35051173 15.09965370 10.10743250
10.21846149 4.72201980 11.51090446
8.80081228 15.08658570 11.34903704
10.92313784 4.69911210 10.27434782
8.79904071 4.72133370 11.51055180
10.92311285 15.15074730 10.09893478
12.34328826 4.69953180 10.27422418
10.22510169 15.11970120 11.36404808
16.58793224 9.79402950 5.76508042
14.47159408 9.95534850 15.87577816
13.05177941 9.95410590 15.87896442
15.16718036 9.79614450 5.76951540
13.04295437 11.02878450 5.90868564
15.17646117 8.72538210 15.74971332
16.59655804 11.18382330 15.70206110
14.46333820 8.57004990 5.92631666
16.59673348 8.72706870 15.74522378
14.46187501 11.02635990 5.90186784
13.04384211 8.57213520 5.93109330
15.17685064 11.18195100 15.70813134
16.58679732 12.19095270 6.30520902
14.47065007 7.55721750 15.34433472
13.05276371 12.33318000 15.26877198
15.16995051 7.41043020 6.35845870
13.05005442 7.55671080 15.34596448
15.16738657 12.19436400 6.30734698
16.58951290 7.40953590 6.35629302
14.47209949 12.33495270 15.26602704
13.04473121 13.24586010 6.97168318
15.17535940 6.51638430 14.67495216
16.59256814 13.36031820 14.56275942
14.46613198 6.38805210 7.05457610
16.59476590 6.51664290 14.67368914
14.46494062 13.23930330 6.97058318
13.04565312 6.38823330 7.05583428
15.17431577 13.35664830 14.56474646
16.58744893 14.09227200 7.86077402
14.46952382 5.66425980 13.77831048
13.05089201 14.18043000 13.64356114
15.17191911 5.56202130 7.97495996
13.04902898 5.66434260 13.77897026
15.17054517 14.09909370 7.85712598
16.59147130 5.56238790 7.97430106
14.46794520 14.18232870 13.64500038
13.05027066 14.75029920 8.91673376
15.17405890 5.05304730 12.70344922
16.58698432 14.77690230 12.55757492
14.46729512 4.98594570 9.07055930
16.59378721 5.05235850 12.70292826
14.46628821 14.72790990 8.92381710
13.04775772 4.98525390 9.07104506
15.17096456 14.76967350 12.55511510
16.58652311 15.05823810 10.11959454
14.46825239 4.72309110 11.51041144
13.04925933 15.08058300 11.35112308
15.17291310 4.70045850 10.27375052
13.04892001 4.72305960 11.51086420
15.17210696 15.05609310 10.11759870
16.59304380 4.70037240 10.27324958
14.46441940 15.07076580 11.35427788
7.96244045 20.98255530 9.14061060
10.13858512 21.74370810 9.16442406
8.68811435 22.28828460 11.16483258
7.09625509 21.31635000 13.74508234
8.86920481 20.76832620 12.48678090
6.62050907 21.27512610 11.60693292
4.51886129 21.37575930 8.95750966
6.72118902 22.08845130 8.61564484
5.31695451 22.59774960 10.58810566
--------------------------------------------------------------------------------------------------------
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 1090555. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24812. kBytes
fftplans : 128280. kBytes
grid : 259190. kBytes
one-center: 3374. kBytes
wavefun : 644899. 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 958.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1703
Maximum index for augmentation-charges 1823 (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) ---------------------------------------