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 23:27:43
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 0.330 0.262- 4 1.42 57 1.42 63 1.42
2 0.102 0.336 0.719- 3 1.42 6 1.42 12 1.43
3 0.018 0.336 0.720- 2 1.42 163 1.42 165 1.43
4 0.142 0.330 0.262- 8 1.42 1 1.42 10 1.42
5 0.017 0.371 0.268- 10 1.42 157 1.42 169 1.43
6 0.143 0.295 0.714- 9 1.42 14 1.42 2 1.42
7 0.227 0.377 0.711- 67 1.42 12 1.42 55 1.43
8 0.101 0.289 0.269- 11 1.42 4 1.42 16 1.43
9 0.227 0.295 0.714- 6 1.42 69 1.42 55 1.42
10 0.101 0.371 0.268- 5 1.42 18 1.42 4 1.42
11 0.017 0.289 0.269- 8 1.42 175 1.42 157 1.42
12 0.143 0.377 0.711- 20 1.42 7 1.42 2 1.43
13 0.226 0.410 0.287- 73 1.42 18 1.42 57 1.43
14 0.102 0.256 0.696- 17 1.42 6 1.42 22 1.42
15 0.018 0.415 0.692- 20 1.42 179 1.42 163 1.42
16 0.143 0.250 0.288- 19 1.42 24 1.42 8 1.43
17 0.018 0.256 0.696- 14 1.42 165 1.42 181 1.43
18 0.142 0.410 0.287- 13 1.42 10 1.42 26 1.42
19 0.226 0.250 0.288- 16 1.42 79 1.42 63 1.42
20 0.101 0.415 0.692- 15 1.42 12 1.42 28 1.43
21 0.017 0.444 0.317- 26 1.42 169 1.42 185 1.42
22 0.143 0.221 0.666- 25 1.42 30 1.42 14 1.42
23 0.226 0.451 0.662- 28 1.42 67 1.43 83 1.43
24 0.101 0.216 0.320- 27 1.42 16 1.42 32 1.42
25 0.226 0.221 0.666- 22 1.42 85 1.42 69 1.43
26 0.101 0.444 0.317- 21 1.42 34 1.42 18 1.42
27 0.018 0.216 0.320- 24 1.42 191 1.42 175 1.42
28 0.143 0.450 0.661- 23 1.42 36 1.42 20 1.43
29 0.225 0.473 0.357- 34 1.42 89 1.42 73 1.42
30 0.101 0.192 0.625- 33 1.42 38 1.42 22 1.42
31 0.018 0.477 0.619- 36 1.42 195 1.42 179 1.42
32 0.143 0.189 0.362- 35 1.42 24 1.42 40 1.42
33 0.018 0.192 0.626- 30 1.42 197 1.42 181 1.42
34 0.142 0.473 0.358- 29 1.42 26 1.42 42 1.42
35 0.226 0.189 0.362- 32 1.42 79 1.42 95 1.43
36 0.101 0.478 0.619- 31 1.42 28 1.42 44 1.43
37 0.017 0.495 0.405- 42 1.41 185 1.42 201 1.42
38 0.143 0.172 0.577- 41 1.42 30 1.42 46 1.43
39 0.226 0.500 0.572- 44 1.42 83 1.42 99 1.47
40 0.101 0.170 0.412- 43 1.42 48 1.42 32 1.42
41 0.226 0.172 0.577- 38 1.42 85 1.42 101 1.42
42 0.100 0.495 0.405- 37 1.41 34 1.42 50 1.43
43 0.018 0.170 0.412- 40 1.42 207 1.42 191 1.43
44 0.143 0.498 0.571- 39 1.42 36 1.43 52 1.43
45 0.225 0.510 0.459- 50 1.43 89 1.44 99 1.49
46 0.101 0.161 0.522- 49 1.42 48 1.42 38 1.43
47 0.017 0.507 0.516- 52 1.41 195 1.43 201 1.43
48 0.143 0.160 0.466- 51 1.42 46 1.42 40 1.42
49 0.018 0.161 0.523- 46 1.42 207 1.42 197 1.43
50 0.141 0.509 0.459- 45 1.43 42 1.43 52 1.43
51 0.226 0.160 0.466- 48 1.42 95 1.42 101 1.42
52 0.100 0.509 0.516- 47 1.41 44 1.43 50 1.43
53 0.476 0.330 0.263- 56 1.42 115 1.42 109 1.42
54 0.351 0.336 0.719- 55 1.42 64 1.42 58 1.42
55 0.268 0.336 0.719- 54 1.42 9 1.42 7 1.43
56 0.393 0.330 0.262- 53 1.42 62 1.42 60 1.42
57 0.268 0.371 0.268- 62 1.42 1 1.42 13 1.43
58 0.393 0.295 0.714- 61 1.42 66 1.42 54 1.42
59 0.476 0.376 0.713- 119 1.42 64 1.42 107 1.43
60 0.351 0.289 0.269- 63 1.42 56 1.42 68 1.43
61 0.476 0.294 0.715- 58 1.42 107 1.42 121 1.42
62 0.351 0.371 0.268- 57 1.42 56 1.42 70 1.43
63 0.268 0.289 0.269- 60 1.42 1 1.42 19 1.42
64 0.393 0.377 0.712- 59 1.42 54 1.42 72 1.43
65 0.476 0.410 0.287- 70 1.42 125 1.42 109 1.43
66 0.351 0.256 0.696- 69 1.42 58 1.42 74 1.43
67 0.268 0.416 0.692- 7 1.42 72 1.43 23 1.43
68 0.393 0.250 0.289- 71 1.42 76 1.42 60 1.43
69 0.268 0.256 0.696- 66 1.42 9 1.42 25 1.43
70 0.392 0.410 0.287- 65 1.42 78 1.42 62 1.43
71 0.476 0.251 0.289- 68 1.42 131 1.42 115 1.42
72 0.352 0.416 0.693- 80 1.42 67 1.43 64 1.43
73 0.267 0.444 0.317- 13 1.42 29 1.42 78 1.42
74 0.393 0.221 0.666- 77 1.42 82 1.42 66 1.43
75 0.476 0.449 0.663- 80 1.41 119 1.41 135 1.44
76 0.351 0.216 0.320- 79 1.42 68 1.42 84 1.42
77 0.476 0.221 0.666- 74 1.42 137 1.42 121 1.43
78 0.351 0.445 0.316- 86 1.42 70 1.42 73 1.42
79 0.268 0.216 0.320- 76 1.42 35 1.42 19 1.42
80 0.393 0.451 0.664- 75 1.41 72 1.42 88 1.47
81 0.475 0.476 0.353- 86 1.41 125 1.42 141 1.45
82 0.351 0.192 0.625- 85 1.42 90 1.42 74 1.42
83 0.267 0.481 0.622- 39 1.42 23 1.43 88 1.46
84 0.393 0.189 0.362- 87 1.42 76 1.42 92 1.42
85 0.268 0.192 0.625- 82 1.42 25 1.42 41 1.42
86 0.392 0.475 0.354- 81 1.41 78 1.42 94 1.45
87 0.476 0.189 0.362- 84 1.42 131 1.42 147 1.43
88 0.352 0.484 0.626- 83 1.46 96 1.46 80 1.47
89 0.266 0.496 0.404- 29 1.42 94 1.43 45 1.44
90 0.393 0.172 0.577- 93 1.42 82 1.42 98 1.43
91 0.477 0.496 0.571- 135 1.44 96 1.44 151 1.45
92 0.351 0.169 0.412- 95 1.42 100 1.42 84 1.42
93 0.476 0.172 0.577- 90 1.42 137 1.42 153 1.42
94 0.350 0.498 0.402- 89 1.43 102 1.44 86 1.45
95 0.268 0.169 0.412- 92 1.42 51 1.42 35 1.43
96 0.392 0.498 0.571- 104 1.43 91 1.44 88 1.46
97 0.476 0.507 0.457- 141 1.44 102 1.45 151 1.46
98 0.351 0.161 0.523- 101 1.42 100 1.42 90 1.43
99 0.267 0.516 0.518- 104 1.46 39 1.47 45 1.49
100 0.393 0.160 0.466- 103 1.42 98 1.42 92 1.42
101 0.268 0.161 0.522- 98 1.42 51 1.42 41 1.42
102 0.391 0.508 0.458- 94 1.44 104 1.44 97 1.45
103 0.476 0.160 0.466- 100 1.42 147 1.42 153 1.42
104 0.352 0.508 0.516- 96 1.43 102 1.44 99 1.46
105 0.726 0.330 0.263- 108 1.42 161 1.42 167 1.42
106 0.601 0.335 0.721- 107 1.42 110 1.42 116 1.43
107 0.518 0.335 0.721- 106 1.42 61 1.42 59 1.43
108 0.642 0.330 0.263- 105 1.42 112 1.42 114 1.42
109 0.518 0.371 0.269- 114 1.42 53 1.42 65 1.43
110 0.643 0.294 0.715- 113 1.42 106 1.42 118 1.42
111 0.727 0.376 0.713- 116 1.42 159 1.42 171 1.42
112 0.601 0.289 0.270- 115 1.42 108 1.42 120 1.43
113 0.727 0.294 0.715- 110 1.42 173 1.42 159 1.43
114 0.601 0.371 0.269- 109 1.42 108 1.42 122 1.43
115 0.518 0.289 0.270- 112 1.42 53 1.42 71 1.42
116 0.643 0.376 0.713- 124 1.42 111 1.42 106 1.43
117 0.726 0.410 0.287- 122 1.42 177 1.42 161 1.43
118 0.601 0.255 0.697- 121 1.42 110 1.42 126 1.43
119 0.518 0.414 0.693- 75 1.41 59 1.42 124 1.43
120 0.643 0.251 0.289- 123 1.42 128 1.42 112 1.43
121 0.518 0.255 0.697- 118 1.42 61 1.42 77 1.43
122 0.642 0.411 0.288- 117 1.42 130 1.42 114 1.43
123 0.726 0.251 0.289- 120 1.42 183 1.42 167 1.42
124 0.602 0.415 0.693- 116 1.42 132 1.43 119 1.43
125 0.517 0.446 0.316- 81 1.42 65 1.42 130 1.43
126 0.643 0.221 0.666- 129 1.42 134 1.42 118 1.43
127 0.727 0.449 0.661- 132 1.41 171 1.42 187 1.43
128 0.601 0.216 0.320- 131 1.42 120 1.42 136 1.42
129 0.726 0.221 0.666- 126 1.42 189 1.42 173 1.43
130 0.601 0.446 0.316- 138 1.42 122 1.42 125 1.43
131 0.518 0.216 0.320- 128 1.42 87 1.42 71 1.42
132 0.644 0.449 0.662- 127 1.41 140 1.42 124 1.43
133 0.726 0.475 0.356- 138 1.41 177 1.42 193 1.44
134 0.601 0.192 0.626- 137 1.42 142 1.42 126 1.42
135 0.519 0.476 0.621- 140 1.43 75 1.44 91 1.44
136 0.643 0.189 0.362- 139 1.42 128 1.42 144 1.42
137 0.518 0.192 0.626- 134 1.42 77 1.42 93 1.42
138 0.643 0.477 0.354- 133 1.41 130 1.42 146 1.45
139 0.726 0.189 0.362- 136 1.42 183 1.42 199 1.43
140 0.603 0.476 0.620- 132 1.42 148 1.43 135 1.43
141 0.517 0.500 0.400- 97 1.44 81 1.45 146 1.45
142 0.643 0.172 0.577- 145 1.42 134 1.42 150 1.43
143 0.727 0.496 0.570- 148 1.41 187 1.42 203 1.43
144 0.601 0.169 0.412- 147 1.42 152 1.42 136 1.42
145 0.726 0.172 0.577- 142 1.42 189 1.42 205 1.42
146 0.602 0.502 0.401- 138 1.45 141 1.45 154 1.47
147 0.518 0.169 0.412- 144 1.42 103 1.42 87 1.43
148 0.644 0.496 0.570- 143 1.41 140 1.43 156 1.44
149 0.727 0.509 0.458- 193 1.43 203 1.43 154 1.43
150 0.601 0.161 0.523- 153 1.42 152 1.42 142 1.43
151 0.518 0.508 0.515- 156 1.43 91 1.45 97 1.46
152 0.643 0.160 0.466- 155 1.42 150 1.42 144 1.42
153 0.518 0.161 0.523- 150 1.42 103 1.42 93 1.42
154 0.643 0.511 0.458- 149 1.43 156 1.46 146 1.47
155 0.726 0.160 0.466- 152 1.42 199 1.42 205 1.42
156 0.602 0.509 0.516- 151 1.43 148 1.44 154 1.46
157 0.976 0.330 0.262- 160 1.42 5 1.42 11 1.42
158 0.852 0.336 0.721- 159 1.42 162 1.42 168 1.43
159 0.768 0.335 0.721- 158 1.42 111 1.42 113 1.43
160 0.892 0.330 0.262- 157 1.42 164 1.42 166 1.42
161 0.767 0.371 0.269- 166 1.42 105 1.42 117 1.43
162 0.893 0.295 0.715- 165 1.42 158 1.42 170 1.42
163 0.977 0.377 0.712- 168 1.42 3 1.42 15 1.42
164 0.851 0.289 0.269- 167 1.42 160 1.42 172 1.43
165 0.977 0.295 0.715- 162 1.42 17 1.42 3 1.43
166 0.851 0.371 0.268- 161 1.42 174 1.42 160 1.42
167 0.767 0.289 0.270- 164 1.42 105 1.42 123 1.42
168 0.893 0.376 0.713- 163 1.42 176 1.42 158 1.43
169 0.976 0.410 0.287- 174 1.42 21 1.42 5 1.43
170 0.852 0.256 0.697- 173 1.42 162 1.42 178 1.42
171 0.768 0.415 0.693- 176 1.42 127 1.42 111 1.42
172 0.893 0.251 0.289- 175 1.42 180 1.42 164 1.43
173 0.768 0.256 0.697- 170 1.42 113 1.42 129 1.43
174 0.892 0.410 0.287- 169 1.42 182 1.42 166 1.42
175 0.976 0.250 0.288- 172 1.42 11 1.42 27 1.42
176 0.852 0.415 0.693- 171 1.42 168 1.42 184 1.42
177 0.768 0.445 0.317- 182 1.42 117 1.42 133 1.42
178 0.893 0.221 0.666- 181 1.42 170 1.42 186 1.42
179 0.976 0.449 0.661- 184 1.42 15 1.42 31 1.42
180 0.851 0.216 0.320- 183 1.42 172 1.42 188 1.42
181 0.977 0.221 0.666- 178 1.42 33 1.42 17 1.43
182 0.851 0.445 0.317- 177 1.42 190 1.42 174 1.42
183 0.768 0.216 0.320- 180 1.42 139 1.42 123 1.42
184 0.893 0.449 0.661- 179 1.42 192 1.42 176 1.42
185 0.976 0.474 0.357- 190 1.42 21 1.42 37 1.42
186 0.851 0.192 0.626- 189 1.42 194 1.42 178 1.42
187 0.768 0.476 0.619- 192 1.42 143 1.42 127 1.43
188 0.893 0.189 0.362- 191 1.42 180 1.42 196 1.42
189 0.768 0.192 0.626- 186 1.42 129 1.42 145 1.42
190 0.893 0.474 0.357- 185 1.42 182 1.42 198 1.43
191 0.976 0.189 0.362- 188 1.42 27 1.42 43 1.43
192 0.851 0.477 0.619- 187 1.42 184 1.42 200 1.42
193 0.768 0.496 0.404- 198 1.41 149 1.43 133 1.44
194 0.893 0.172 0.577- 197 1.42 186 1.42 202 1.43
195 0.976 0.497 0.570- 200 1.41 31 1.42 47 1.43
196 0.851 0.170 0.412- 199 1.42 204 1.42 188 1.42
197 0.976 0.172 0.577- 194 1.42 33 1.42 49 1.43
198 0.851 0.495 0.405- 193 1.41 190 1.43 206 1.43
199 0.768 0.170 0.412- 196 1.42 155 1.42 139 1.43
200 0.893 0.496 0.570- 195 1.41 192 1.42 208 1.43
201 0.976 0.506 0.459- 206 1.41 37 1.42 47 1.43
202 0.851 0.161 0.523- 205 1.42 204 1.42 194 1.43
203 0.768 0.507 0.515- 208 1.41 149 1.43 143 1.43
204 0.893 0.160 0.466- 207 1.42 202 1.42 196 1.42
205 0.768 0.161 0.523- 202 1.42 155 1.42 145 1.42
206 0.893 0.506 0.459- 201 1.41 208 1.43 198 1.43
207 0.976 0.160 0.466- 204 1.42 43 1.42 49 1.42
208 0.851 0.507 0.515- 203 1.41 206 1.43 200 1.43
209 0.479 0.625 0.420- 216 1.94 210 2.28 211 2.44
210 0.611 0.637 0.418- 209 2.28 211 2.61
211 0.533 0.643 0.520- 213 2.23 209 2.44 214 2.47 210 2.61
212 0.395 0.616 0.648- 213 2.26 214 2.32
213 0.516 0.606 0.606- 211 2.23 212 2.26 214 2.56
214 0.394 0.627 0.544- 217 2.15 212 2.32 211 2.47 213 2.56
215 0.232 0.631 0.418- 217 2.21 216 2.38
216 0.370 0.639 0.403- 209 1.94 215 2.38 217 2.53
217 0.295 0.657 0.499- 214 2.15 215 2.21 216 2.53
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)
0.226098270 0.329943080 0.261830130
0.101656280 0.335848660 0.719198680
0.018236200 0.335699270 0.719755960
0.142448980 0.329902220 0.261711860
0.017291470 0.370944470 0.267895390
0.143049560 0.294831010 0.713780180
0.226569620 0.377056130 0.710969710
0.101011120 0.289049700 0.268562260
0.226562370 0.294953740 0.713540040
0.100815860 0.370861190 0.267922330
0.017428410 0.289095980 0.268659140
0.142993380 0.376771840 0.711275770
0.225761510 0.409655940 0.287076050
0.101601720 0.255764070 0.696054620
0.017972960 0.415045910 0.692084870
0.142625840 0.250384120 0.288286100
0.018086310 0.255667920 0.696308530
0.142198730 0.409579470 0.287040080
0.226136630 0.250388440 0.288340880
0.101455380 0.415231160 0.691715420
0.017157980 0.444481000 0.316972980
0.143030660 0.220865870 0.665990330
0.226192730 0.450818430 0.661500700
0.101180780 0.216316510 0.319918390
0.226445210 0.220879520 0.665935970
0.100590000 0.444171350 0.317430870
0.017588410 0.216337900 0.319944670
0.142756210 0.449805830 0.660618420
0.225042710 0.472907450 0.357480250
0.101488450 0.192308260 0.625484750
0.017584580 0.477108000 0.619218140
0.142718700 0.188780830 0.361781300
0.017932840 0.192325310 0.625547560
0.141695240 0.472853050 0.357709750
0.226210520 0.188749170 0.361778430
0.100998590 0.477535510 0.619183880
0.017191690 0.494733160 0.405265260
0.142919140 0.171822270 0.576723150
0.225863680 0.500253470 0.572281170
0.101246670 0.169572600 0.411597630
0.226404090 0.171798590 0.576715930
0.100253770 0.494895490 0.405286940
0.017770880 0.169589140 0.411626200
0.142617700 0.498270820 0.570518050
0.225458610 0.509909330 0.458659870
0.101342270 0.160794010 0.522488580
0.017486210 0.507466590 0.515673470
0.142780820 0.160023310 0.466286640
0.017879810 0.160842920 0.522523010
0.141255180 0.509116860 0.458871930
0.226333580 0.159986640 0.466282930
0.100344040 0.508587520 0.515918980
0.476196890 0.330284990 0.262918730
0.351298790 0.335808100 0.719262390
0.267969610 0.336003040 0.718670710
0.392613190 0.330095350 0.262454130
0.267560450 0.370884800 0.268078200
0.392786640 0.294690880 0.714390930
0.476275390 0.376183170 0.713357080
0.351193590 0.289173330 0.269049120
0.476371760 0.294379310 0.715098930
0.351053670 0.371016810 0.268223550
0.267670390 0.289070020 0.268779270
0.392791860 0.376745800 0.712303180
0.476006180 0.410480990 0.286707260
0.351391810 0.255729860 0.696088540
0.267700760 0.415888590 0.692080420
0.392714870 0.250483260 0.288695680
0.267959940 0.255840420 0.695838550
0.392448530 0.410116990 0.286559460
0.476157300 0.250571160 0.288886170
0.351556170 0.415709060 0.692824280
0.266897740 0.444328110 0.317229130
0.392939890 0.220792600 0.666148320
0.476203250 0.448575010 0.663030860
0.351240630 0.216306150 0.320052670
0.476388720 0.220708170 0.666315740
0.350662350 0.444945440 0.316177320
0.267660000 0.216288160 0.319975190
0.393409850 0.450645620 0.663883640
0.475118430 0.475977330 0.353217050
0.351463480 0.192298460 0.625496980
0.266962690 0.480818890 0.621893960
0.392745590 0.188706700 0.361855180
0.267910140 0.192297560 0.625465950
0.392133850 0.475124010 0.353906780
0.476215970 0.188697610 0.361886300
0.352403200 0.483826580 0.626152050
0.265866960 0.495611110 0.404387230
0.392935850 0.171830480 0.576749640
0.477356910 0.496223250 0.570905790
0.351249770 0.169464070 0.411619660
0.476414970 0.171862310 0.576782190
0.350068100 0.498008960 0.401838530
0.267769890 0.169499770 0.411598820
0.392433650 0.497704140 0.570657270
0.476277920 0.507337500 0.457238080
0.351365440 0.160745380 0.522516640
0.267368590 0.516030540 0.517538680
0.392803410 0.159956130 0.466325640
0.267890090 0.160739950 0.522493380
0.391279610 0.507795730 0.457598780
0.476352940 0.159961720 0.466359510
0.351951730 0.508331640 0.515811790
0.725935090 0.330305090 0.263111160
0.601396190 0.335320070 0.721087580
0.517885990 0.335305740 0.721029210
0.642399430 0.330406980 0.263427080
0.517561490 0.371297610 0.268999010
0.642934090 0.294348970 0.715418460
0.726736940 0.376274000 0.713222150
0.601047020 0.289449760 0.269884740
0.726586800 0.294387950 0.715318270
0.600986400 0.371395670 0.269464300
0.517638140 0.289383850 0.269751200
0.643128370 0.376218530 0.713261850
0.725919370 0.410342730 0.287419550
0.601417200 0.255394230 0.696962090
0.517992540 0.414377250 0.693277030
0.642590330 0.250646880 0.289039130
0.517885240 0.255418900 0.696837220
0.642466640 0.410555970 0.287709550
0.726014800 0.250614030 0.288929400
0.601858680 0.414513730 0.692994630
0.517213900 0.446015720 0.315548230
0.642965790 0.220706050 0.666491280
0.726935910 0.448716030 0.661198340
0.601197990 0.216386940 0.320261610
0.726456390 0.220736550 0.666451630
0.601346620 0.446227080 0.316340190
0.517659150 0.216367120 0.320239980
0.643787820 0.448642760 0.661650600
0.726176300 0.475373350 0.355502780
0.601471260 0.192311110 0.625674440
0.518625560 0.476479010 0.621307250
0.642739000 0.188725410 0.361930110
0.517896690 0.192296180 0.625629630
0.643109980 0.476564660 0.354178460
0.726199270 0.188745440 0.361910350
0.602734730 0.476448660 0.619982860
0.516575270 0.499979120 0.400378260
0.642924380 0.171932140 0.576837950
0.726726130 0.496435510 0.569879570
0.601267440 0.169468870 0.411692150
0.726416590 0.171946530 0.576827840
0.602034780 0.501652880 0.400594350
0.517793250 0.169453160 0.411677800
0.643703920 0.496455490 0.570393220
0.727089160 0.508628760 0.458370230
0.601374560 0.160843360 0.522599930
0.518125650 0.507560430 0.514943260
0.642817310 0.160022630 0.466400150
0.517905010 0.160807350 0.522571380
0.642866830 0.511350960 0.457758290
0.726359990 0.160047980 0.466389710
0.602050450 0.509326630 0.516032720
0.975851050 0.330006120 0.261862440
0.851696510 0.335506640 0.720607680
0.768199130 0.335437630 0.720843720
0.892256710 0.330117870 0.262185510
0.767339890 0.371249060 0.268893210
0.893160620 0.294505150 0.714965460
0.976707840 0.376500760 0.712336810
0.850884080 0.289248230 0.269162810
0.976706990 0.294598350 0.714634060
0.850752900 0.371123430 0.268399630
0.767414830 0.289356060 0.269509470
0.893212770 0.376396690 0.712782250
0.975763520 0.409872470 0.286630790
0.851600610 0.255535540 0.696699110
0.768301400 0.414699070 0.692907720
0.892515290 0.250507730 0.288554800
0.768027130 0.255507210 0.696817760
0.892301030 0.410053310 0.286785860
0.975996560 0.250459100 0.288397050
0.851756020 0.414795790 0.692706440
0.767523420 0.445354590 0.316801900
0.893045670 0.220792900 0.666339440
0.976333640 0.449129490 0.660726530
0.851150120 0.216380740 0.320096070
0.976514470 0.220804550 0.666243530
0.851067340 0.445002700 0.316722010
0.767587270 0.216389390 0.320185340
0.892976340 0.448930300 0.660870130
0.975839440 0.473506290 0.356948580
0.851486010 0.192352840 0.625623880
0.768126370 0.476434640 0.619098130
0.892708840 0.188793170 0.361850890
0.767916590 0.192362500 0.625667460
0.892607010 0.473872280 0.356679080
0.976191180 0.188811330 0.361802320
0.851371650 0.476538600 0.619203330
0.768063180 0.496474690 0.404336780
0.892909140 0.171945490 0.576802030
0.975814390 0.496805540 0.570027580
0.851265220 0.169566370 0.411665280
0.976411660 0.171906200 0.576765510
0.851212910 0.495280370 0.404854120
0.767788200 0.169529190 0.411695280
0.892663360 0.496414250 0.569848230
0.975773660 0.506427800 0.459260230
0.851356260 0.160891150 0.522568630
0.767977460 0.507242300 0.515089820
0.892797280 0.160092120 0.466359120
0.767893190 0.160892550 0.522599330
0.892772130 0.506313300 0.459115420
0.976338410 0.160088820 0.466322890
0.851044890 0.506723860 0.515320810
0.478752120 0.624737800 0.420083590
0.611369650 0.636784040 0.417908120
0.532883840 0.643494800 0.519584770
0.395491420 0.616334490 0.648321550
0.515671060 0.606193620 0.606281380
0.393860000 0.627207670 0.544136240
0.231817210 0.631402520 0.418441320
0.369848760 0.639087240 0.402634490
0.295228050 0.657230250 0.498888200
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)
0.22609827 0.32994308 0.26183013
0.10165628 0.33584866 0.71919868
0.01823620 0.33569927 0.71975596
0.14244898 0.32990222 0.26171186
0.01729147 0.37094447 0.26789539
0.14304956 0.29483101 0.71378018
0.22656962 0.37705613 0.71096971
0.10101112 0.28904970 0.26856226
0.22656237 0.29495374 0.71354004
0.10081586 0.37086119 0.26792233
0.01742841 0.28909598 0.26865914
0.14299338 0.37677184 0.71127577
0.22576151 0.40965594 0.28707605
0.10160172 0.25576407 0.69605462
0.01797296 0.41504591 0.69208487
0.14262584 0.25038412 0.28828610
0.01808631 0.25566792 0.69630853
0.14219873 0.40957947 0.28704008
0.22613663 0.25038844 0.28834088
0.10145538 0.41523116 0.69171542
0.01715798 0.44448100 0.31697298
0.14303066 0.22086587 0.66599033
0.22619273 0.45081843 0.66150070
0.10118078 0.21631651 0.31991839
0.22644521 0.22087952 0.66593597
0.10059000 0.44417135 0.31743087
0.01758841 0.21633790 0.31994467
0.14275621 0.44980583 0.66061842
0.22504271 0.47290745 0.35748025
0.10148845 0.19230826 0.62548475
0.01758458 0.47710800 0.61921814
0.14271870 0.18878083 0.36178130
0.01793284 0.19232531 0.62554756
0.14169524 0.47285305 0.35770975
0.22621052 0.18874917 0.36177843
0.10099859 0.47753551 0.61918388
0.01719169 0.49473316 0.40526526
0.14291914 0.17182227 0.57672315
0.22586368 0.50025347 0.57228117
0.10124667 0.16957260 0.41159763
0.22640409 0.17179859 0.57671593
0.10025377 0.49489549 0.40528694
0.01777088 0.16958914 0.41162620
0.14261770 0.49827082 0.57051805
0.22545861 0.50990933 0.45865987
0.10134227 0.16079401 0.52248858
0.01748621 0.50746659 0.51567347
0.14278082 0.16002331 0.46628664
0.01787981 0.16084292 0.52252301
0.14125518 0.50911686 0.45887193
0.22633358 0.15998664 0.46628293
0.10034404 0.50858752 0.51591898
0.47619689 0.33028499 0.26291873
0.35129879 0.33580810 0.71926239
0.26796961 0.33600304 0.71867071
0.39261319 0.33009535 0.26245413
0.26756045 0.37088480 0.26807820
0.39278664 0.29469088 0.71439093
0.47627539 0.37618317 0.71335708
0.35119359 0.28917333 0.26904912
0.47637176 0.29437931 0.71509893
0.35105367 0.37101681 0.26822355
0.26767039 0.28907002 0.26877927
0.39279186 0.37674580 0.71230318
0.47600618 0.41048099 0.28670726
0.35139181 0.25572986 0.69608854
0.26770076 0.41588859 0.69208042
0.39271487 0.25048326 0.28869568
0.26795994 0.25584042 0.69583855
0.39244853 0.41011699 0.28655946
0.47615730 0.25057116 0.28888617
0.35155617 0.41570906 0.69282428
0.26689774 0.44432811 0.31722913
0.39293989 0.22079260 0.66614832
0.47620325 0.44857501 0.66303086
0.35124063 0.21630615 0.32005267
0.47638872 0.22070817 0.66631574
0.35066235 0.44494544 0.31617732
0.26766000 0.21628816 0.31997519
0.39340985 0.45064562 0.66388364
0.47511843 0.47597733 0.35321705
0.35146348 0.19229846 0.62549698
0.26696269 0.48081889 0.62189396
0.39274559 0.18870670 0.36185518
0.26791014 0.19229756 0.62546595
0.39213385 0.47512401 0.35390678
0.47621597 0.18869761 0.36188630
0.35240320 0.48382658 0.62615205
0.26586696 0.49561111 0.40438723
0.39293585 0.17183048 0.57674964
0.47735691 0.49622325 0.57090579
0.35124977 0.16946407 0.41161966
0.47641497 0.17186231 0.57678219
0.35006810 0.49800896 0.40183853
0.26776989 0.16949977 0.41159882
0.39243365 0.49770414 0.57065727
0.47627792 0.50733750 0.45723808
0.35136544 0.16074538 0.52251664
0.26736859 0.51603054 0.51753868
0.39280341 0.15995613 0.46632564
0.26789009 0.16073995 0.52249338
0.39127961 0.50779573 0.45759878
0.47635294 0.15996172 0.46635951
0.35195173 0.50833164 0.51581179
0.72593509 0.33030509 0.26311116
0.60139619 0.33532007 0.72108758
0.51788599 0.33530574 0.72102921
0.64239943 0.33040698 0.26342708
0.51756149 0.37129761 0.26899901
0.64293409 0.29434897 0.71541846
0.72673694 0.37627400 0.71322215
0.60104702 0.28944976 0.26988474
0.72658680 0.29438795 0.71531827
0.60098640 0.37139567 0.26946430
0.51763814 0.28938385 0.26975120
0.64312837 0.37621853 0.71326185
0.72591937 0.41034273 0.28741955
0.60141720 0.25539423 0.69696209
0.51799254 0.41437725 0.69327703
0.64259033 0.25064688 0.28903913
0.51788524 0.25541890 0.69683722
0.64246664 0.41055597 0.28770955
0.72601480 0.25061403 0.28892940
0.60185868 0.41451373 0.69299463
0.51721390 0.44601572 0.31554823
0.64296579 0.22070605 0.66649128
0.72693591 0.44871603 0.66119834
0.60119799 0.21638694 0.32026161
0.72645639 0.22073655 0.66645163
0.60134662 0.44622708 0.31634019
0.51765915 0.21636712 0.32023998
0.64378782 0.44864276 0.66165060
0.72617630 0.47537335 0.35550278
0.60147126 0.19231111 0.62567444
0.51862556 0.47647901 0.62130725
0.64273900 0.18872541 0.36193011
0.51789669 0.19229618 0.62562963
0.64310998 0.47656466 0.35417846
0.72619927 0.18874544 0.36191035
0.60273473 0.47644866 0.61998286
0.51657527 0.49997912 0.40037826
0.64292438 0.17193214 0.57683795
0.72672613 0.49643551 0.56987957
0.60126744 0.16946887 0.41169215
0.72641659 0.17194653 0.57682784
0.60203478 0.50165288 0.40059435
0.51779325 0.16945316 0.41167780
0.64370392 0.49645549 0.57039322
0.72708916 0.50862876 0.45837023
0.60137456 0.16084336 0.52259993
0.51812565 0.50756043 0.51494326
0.64281731 0.16002263 0.46640015
0.51790501 0.16080735 0.52257138
0.64286683 0.51135096 0.45775829
0.72635999 0.16004798 0.46638971
0.60205045 0.50932663 0.51603272
0.97585105 0.33000612 0.26186244
0.85169651 0.33550664 0.72060768
0.76819913 0.33543763 0.72084372
0.89225671 0.33011787 0.26218551
0.76733989 0.37124906 0.26889321
0.89316062 0.29450515 0.71496546
0.97670784 0.37650076 0.71233681
0.85088408 0.28924823 0.26916281
0.97670699 0.29459835 0.71463406
0.85075290 0.37112343 0.26839963
0.76741483 0.28935606 0.26950947
0.89321277 0.37639669 0.71278225
0.97576352 0.40987247 0.28663079
0.85160061 0.25553554 0.69669911
0.76830140 0.41469907 0.69290772
0.89251529 0.25050773 0.28855480
0.76802713 0.25550721 0.69681776
0.89230103 0.41005331 0.28678586
0.97599656 0.25045910 0.28839705
0.85175602 0.41479579 0.69270644
0.76752342 0.44535459 0.31680190
0.89304567 0.22079290 0.66633944
0.97633364 0.44912949 0.66072653
0.85115012 0.21638074 0.32009607
0.97651447 0.22080455 0.66624353
0.85106734 0.44500270 0.31672201
0.76758727 0.21638939 0.32018534
0.89297634 0.44893030 0.66087013
0.97583944 0.47350629 0.35694858
0.85148601 0.19235284 0.62562388
0.76812637 0.47643464 0.61909813
0.89270884 0.18879317 0.36185089
0.76791659 0.19236250 0.62566746
0.89260701 0.47387228 0.35667908
0.97619118 0.18881133 0.36180232
0.85137165 0.47653860 0.61920333
0.76806318 0.49647469 0.40433678
0.89290914 0.17194549 0.57680203
0.97581439 0.49680554 0.57002758
0.85126522 0.16956637 0.41166528
0.97641166 0.17190620 0.57676551
0.85121291 0.49528037 0.40485412
0.76778820 0.16952919 0.41169528
0.89266336 0.49641425 0.56984823
0.97577366 0.50642780 0.45926023
0.85135626 0.16089115 0.52256863
0.76797746 0.50724230 0.51508982
0.89279728 0.16009212 0.46635912
0.76789319 0.16089255 0.52259933
0.89277213 0.50631330 0.45911542
0.97633841 0.16008882 0.46632289
0.85104489 0.50672386 0.51532081
0.47875212 0.62473780 0.42008359
0.61136965 0.63678404 0.41790812
0.53288384 0.64349480 0.51958477
0.39549142 0.61633449 0.64832155
0.51567106 0.60619362 0.60628138
0.39386000 0.62720767 0.54413624
0.23181721 0.63140252 0.41844132
0.36984876 0.63908724 0.40263449
0.29522805 0.65723025 0.49888820
position of ions in cartesian coordinates (Angst):
3.84367059 9.89829240 5.76026286
1.72815676 10.07545980 15.82237096
0.31001540 10.07097810 15.83463112
2.42163266 9.89706660 5.75766092
0.29395499 11.12833410 5.89369858
2.43184252 8.84493030 15.70316396
3.85168354 11.31168390 15.64133362
1.71718904 8.67149100 5.90836972
3.85156029 8.84861220 15.69788088
1.71386962 11.12583570 5.89429126
0.29628297 8.67287940 5.91050108
2.43088746 11.30315520 15.64806694
3.83794567 12.28967820 6.31567310
1.72722924 7.67292210 15.31320164
0.30554032 12.45137730 15.22586714
2.42463928 7.51152360 6.34229420
0.30746727 7.67003760 15.31878766
2.41737841 12.28738410 6.31488176
3.84432271 7.51165320 6.34349936
1.72474146 12.45693480 15.21773924
0.29168566 13.33443000 6.97340556
2.43152122 6.62597610 14.65178726
3.84527641 13.52455290 14.55301540
1.72007326 6.48949530 7.03820458
3.84956857 6.62638560 14.65059134
1.71003000 13.32514050 6.98347914
0.29900297 6.49013700 7.03878274
2.42685557 13.49417490 14.53360524
3.82572607 14.18722350 7.86456550
1.72530365 5.76924780 13.76066450
0.29893786 14.31324000 13.62279908
2.42621790 5.66342490 7.95918860
0.30485828 5.76975930 13.76204632
2.40881908 14.18559150 7.86961450
3.84557884 5.66247510 7.95912546
1.71697603 14.32606530 13.62204536
0.29225873 14.84199480 8.91583572
2.42962538 5.15466810 12.68790930
3.83968256 15.00760410 12.59018574
1.72119339 5.08717800 9.05514786
3.84886953 5.15395770 12.68775046
1.70431409 14.84686470 8.91631268
0.30210496 5.08767420 9.05577640
2.42450090 14.94812460 12.55139710
3.83279637 15.29727990 10.09051714
1.72281859 4.82382030 11.49474876
0.29726557 15.22399770 11.34481634
2.42727394 4.80069930 10.25830608
0.30395677 4.82528760 11.49550622
2.40133806 15.27350580 10.09518246
3.84767086 4.79959920 10.25822446
1.70584868 15.25762560 11.35021756
8.09534713 9.90854970 5.78421206
5.97207943 10.07424300 15.82377258
4.55548337 10.08009120 15.81075562
6.67442423 9.90286050 5.77399086
4.54852765 11.12654400 5.89772040
6.67737288 8.84072640 15.71660046
8.09668163 11.28549510 15.69385576
5.97029103 8.67519990 5.91908064
8.09831992 8.83137930 15.73217646
5.96791239 11.13050430 5.90091810
4.55039663 8.67210060 5.91314394
6.67746162 11.30237400 15.67066996
8.09210506 12.31442970 6.30755972
5.97366077 7.67189580 15.31394788
4.55091292 12.47665770 15.22576924
6.67615279 7.51449780 6.35130496
4.55531898 7.67521260 15.30844810
6.67162501 12.30350970 6.30430812
8.09467410 7.51713480 6.35549574
5.97645489 12.47127180 15.24213416
4.53726158 13.32984330 6.97904086
6.67997813 6.62377800 14.65526304
8.09545525 13.45725030 14.58667892
5.97109071 6.48918450 7.04115874
8.09860824 6.62124510 14.65894628
5.96125995 13.34836320 6.95590104
4.55022000 6.48864480 7.03945418
6.68796745 13.51936860 14.60544008
8.07701331 14.27931990 7.77077510
5.97487916 5.76895380 13.76093356
4.53836573 14.42456670 13.68166712
6.67667503 5.66120100 7.96081396
4.55447238 5.76892680 13.76025090
6.66627545 14.25372030 7.78594916
8.09567149 5.66092830 7.96149860
5.99085440 14.51479740 13.77534510
4.51973832 14.86833330 8.89651906
6.67990945 5.15491440 12.68849208
8.11506747 14.88669750 12.55992738
5.97124609 5.08392210 9.05563252
8.09905449 5.15586930 12.68920818
5.95115770 14.94026880 8.84044766
4.55208813 5.08499310 9.05517404
6.67137205 14.93112420 12.55445994
8.09672464 15.22012500 10.05923776
5.97321248 4.82236140 11.49536608
4.54526603 15.48091620 11.38585096
6.67765797 4.79868390 10.25916408
4.55413153 4.82219850 11.49485436
6.65175337 15.23387190 10.06717316
8.09799998 4.79885160 10.25990922
5.98317941 15.24994920 11.34785938
12.34089653 9.90915270 5.78844552
10.22373523 10.05960210 15.86392676
8.80406183 10.05917220 15.86264262
10.92079031 9.91220940 5.79539576
8.79854533 11.13892830 5.91797822
10.92987953 8.83046910 15.73920612
12.35452798 11.28822000 15.69088730
10.21779934 8.68349280 5.93746428
12.35197560 8.83163850 15.73700194
10.21676880 11.14187010 5.92821460
8.79984838 8.68151550 5.93452640
10.93318229 11.28655590 15.69176070
12.34062929 12.31028190 6.32323010
10.22409240 7.66182690 15.33316598
8.80587318 12.43131750 15.25209466
10.92403561 7.51940640 6.35886086
8.80404908 7.66256700 15.33041884
10.92193288 12.31667910 6.32961010
12.34225160 7.51842090 6.35644680
10.23159756 12.43541190 15.24588186
8.79263630 13.38047160 6.94206106
10.93041843 6.62118150 14.66280816
12.35791047 13.46148090 14.54636348
10.22036583 6.49160820 7.04575542
12.34975863 6.62209650 14.66193586
10.22289254 13.38681240 6.95948418
8.80020555 6.49101360 7.04527956
10.94439294 13.45928280 14.55631320
12.34499710 14.26120050 7.82106116
10.22501142 5.76933330 13.76483768
8.81663452 14.29437030 13.66875950
10.92656300 5.66176230 7.96246242
8.80424373 5.76888540 13.76385186
10.93286966 14.29693980 7.79192612
12.34538759 5.66236320 7.96202770
10.24649041 14.29345980 13.63962292
8.78177959 14.99937360 8.80832172
10.92971446 5.15796420 12.69043490
12.35434421 14.89306530 12.53735054
10.22154648 5.08406610 9.05722730
12.34908203 5.15839590 12.69021248
10.23459126 15.04958640 8.81307570
8.80248525 5.08359480 9.05691160
10.94296664 14.89366470 12.54865084
12.36051572 15.25886280 10.08414506
10.22336752 4.82530080 11.49719846
8.80813605 15.22681290 11.32875172
10.92789427 4.80067890 10.26080330
8.80438517 4.82422050 11.49657036
10.92873611 15.34052880 10.07068238
12.34811983 4.80143940 10.26057362
10.23485765 15.27979890 11.35271984
16.58946785 9.90018360 5.76097368
14.47884067 10.06519920 15.85336896
13.05938521 10.06312890 15.85856184
15.16836407 9.90353610 5.76808122
13.04477813 11.13747180 5.91565062
15.18373054 8.83515450 15.72924012
16.60403328 11.29502280 15.67140982
14.46502936 8.67744690 5.92158182
16.60401883 8.83795050 15.72194932
14.46279930 11.13370290 5.90479186
13.04605211 8.68068180 5.92920834
15.18461709 11.29190070 15.68120950
16.58797984 12.29617410 6.30587738
14.47721037 7.66606620 15.32738042
13.06112380 12.44097210 15.24396984
15.17275993 7.51523190 6.34820560
13.05646121 7.66521630 15.32999072
15.16911751 12.30159930 6.30928892
16.59194152 7.51377300 6.34473510
14.47985234 12.44387370 15.23954168
13.04789814 13.36063770 6.96964180
15.18177639 6.62378700 14.65946768
16.59767188 13.47388470 14.53598366
14.46955204 6.49142220 7.04211354
16.60074599 6.62413650 14.65735766
14.46814478 13.35008100 6.96788422
13.04898359 6.49168170 7.04407748
15.18059778 13.46790900 14.53914286
16.58927048 14.20518870 7.85286876
14.47526217 5.77058520 13.76372536
13.05814829 14.29303920 13.62015886
15.17605028 5.66379510 7.96071958
13.05458203 5.77087500 13.76468412
15.17431917 14.21616840 7.84693976
16.59525006 5.66433990 7.95965104
14.47331805 14.29615800 13.62247326
13.05707406 14.89424070 8.89540916
15.17945538 5.15836470 12.68964466
16.58884463 14.90416620 12.54060676
14.47150874 5.08699110 9.05663616
16.59899822 5.15718600 12.68884122
14.47061947 14.85841110 8.90679064
13.05239940 5.08587570 9.05729616
15.17527712 14.89242750 12.53666106
16.58815222 15.19283400 10.10372506
14.47305642 4.82673450 11.49650986
13.05561682 15.21726900 11.33197604
15.17755376 4.80276360 10.25990064
13.05418423 4.82677650 11.49718526
15.17712621 15.18939900 10.10053924
16.59775297 4.80266460 10.25910358
14.46776313 15.20171580 11.33705782
8.13878604 18.74213400 9.24183898
10.39328405 19.10352120 9.19397864
9.05902528 19.30484400 11.43086494
6.72335414 18.49003470 14.26307410
8.76640802 18.18580860 13.33819036
6.69562000 18.81623010 11.97099728
3.94089257 18.94207560 9.20570904
6.28742892 19.17261720 8.85795878
5.01887685 19.71690750 10.97554040
--------------------------------------------------------------------------------------------------------
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 1090538. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24795. 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 1826 (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) ---------------------------------------