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 23:27:40
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 0.323 0.262- 4 1.42 57 1.42 63 1.42
2 0.101 0.328 0.722- 3 1.42 6 1.42 12 1.42
3 0.017 0.328 0.722- 2 1.42 163 1.42 165 1.42
4 0.142 0.323 0.262- 1 1.42 8 1.42 10 1.42
5 0.017 0.364 0.268- 10 1.42 157 1.42 169 1.42
6 0.142 0.287 0.717- 9 1.42 14 1.42 2 1.42
7 0.226 0.369 0.715- 12 1.42 67 1.42 55 1.42
8 0.101 0.282 0.269- 11 1.42 4 1.42 16 1.42
9 0.226 0.287 0.716- 6 1.42 55 1.42 69 1.42
10 0.101 0.364 0.268- 5 1.42 18 1.42 4 1.42
11 0.017 0.282 0.269- 8 1.42 157 1.42 175 1.42
12 0.142 0.369 0.715- 7 1.42 20 1.42 2 1.42
13 0.226 0.403 0.287- 18 1.42 73 1.42 57 1.42
14 0.101 0.248 0.698- 17 1.42 6 1.42 22 1.42
15 0.017 0.408 0.695- 20 1.42 179 1.42 163 1.42
16 0.142 0.243 0.289- 19 1.42 24 1.42 8 1.42
17 0.017 0.248 0.698- 14 1.42 165 1.42 181 1.42
18 0.142 0.403 0.287- 13 1.42 10 1.42 26 1.42
19 0.226 0.243 0.289- 16 1.42 63 1.42 79 1.42
20 0.101 0.408 0.695- 15 1.42 12 1.42 28 1.42
21 0.017 0.437 0.317- 26 1.42 169 1.42 185 1.42
22 0.142 0.214 0.668- 25 1.42 30 1.42 14 1.42
23 0.226 0.442 0.663- 28 1.42 83 1.42 67 1.43
24 0.101 0.209 0.321- 27 1.42 16 1.42 32 1.42
25 0.226 0.214 0.668- 22 1.42 85 1.42 69 1.42
26 0.101 0.437 0.317- 21 1.42 34 1.42 18 1.42
27 0.017 0.209 0.321- 24 1.42 191 1.42 175 1.42
28 0.142 0.442 0.663- 23 1.42 36 1.42 20 1.42
29 0.225 0.466 0.358- 34 1.42 89 1.42 73 1.42
30 0.101 0.185 0.627- 33 1.42 38 1.42 22 1.42
31 0.017 0.469 0.621- 36 1.42 195 1.42 179 1.42
32 0.142 0.182 0.363- 35 1.42 24 1.42 40 1.42
33 0.017 0.185 0.627- 30 1.42 197 1.42 181 1.42
34 0.142 0.466 0.358- 29 1.42 26 1.42 42 1.42
35 0.226 0.182 0.363- 32 1.42 79 1.42 95 1.42
36 0.101 0.469 0.621- 31 1.42 28 1.42 44 1.42
37 0.017 0.486 0.407- 42 1.42 185 1.42 201 1.42
38 0.142 0.165 0.578- 41 1.42 30 1.42 46 1.42
39 0.226 0.489 0.572- 44 1.42 83 1.42 99 1.43
40 0.101 0.163 0.413- 43 1.42 48 1.42 32 1.42
41 0.226 0.165 0.578- 38 1.42 85 1.42 101 1.42
42 0.100 0.486 0.407- 37 1.42 34 1.42 50 1.43
43 0.017 0.163 0.413- 40 1.42 207 1.42 191 1.42
44 0.142 0.489 0.572- 39 1.42 36 1.42 52 1.43
45 0.225 0.498 0.461- 50 1.42 89 1.43 99 1.44
46 0.101 0.154 0.524- 49 1.42 48 1.42 38 1.42
47 0.017 0.498 0.517- 52 1.42 195 1.42 201 1.43
48 0.142 0.153 0.468- 51 1.42 46 1.42 40 1.42
49 0.017 0.154 0.524- 46 1.42 207 1.42 197 1.42
50 0.142 0.498 0.461- 45 1.42 42 1.43 52 1.43
51 0.226 0.153 0.468- 48 1.42 95 1.42 101 1.42
52 0.100 0.498 0.517- 47 1.42 44 1.43 50 1.43
53 0.476 0.323 0.262- 56 1.42 115 1.42 109 1.42
54 0.351 0.328 0.722- 55 1.42 64 1.42 58 1.42
55 0.267 0.328 0.722- 54 1.42 9 1.42 7 1.42
56 0.392 0.323 0.262- 53 1.42 62 1.42 60 1.42
57 0.267 0.364 0.268- 62 1.42 1 1.42 13 1.42
58 0.392 0.287 0.717- 61 1.42 66 1.42 54 1.42
59 0.476 0.369 0.715- 64 1.42 119 1.42 107 1.42
60 0.351 0.282 0.270- 63 1.42 56 1.42 68 1.42
61 0.476 0.287 0.717- 58 1.42 107 1.42 121 1.42
62 0.351 0.364 0.268- 57 1.42 56 1.42 70 1.42
63 0.267 0.282 0.270- 60 1.42 1 1.42 19 1.42
64 0.392 0.369 0.715- 59 1.42 54 1.42 72 1.42
65 0.476 0.403 0.287- 70 1.42 125 1.42 109 1.42
66 0.351 0.248 0.698- 69 1.42 58 1.42 74 1.42
67 0.267 0.408 0.695- 72 1.42 7 1.42 23 1.43
68 0.392 0.244 0.290- 71 1.42 76 1.42 60 1.42
69 0.267 0.248 0.698- 66 1.42 9 1.42 25 1.42
70 0.392 0.403 0.287- 65 1.42 78 1.42 62 1.42
71 0.476 0.244 0.290- 68 1.42 131 1.42 115 1.42
72 0.351 0.408 0.695- 67 1.42 80 1.42 64 1.42
73 0.267 0.437 0.317- 78 1.42 13 1.42 29 1.42
74 0.392 0.214 0.668- 77 1.42 82 1.42 66 1.42
75 0.476 0.441 0.664- 80 1.42 119 1.42 135 1.43
76 0.351 0.209 0.321- 79 1.42 68 1.42 84 1.42
77 0.476 0.214 0.668- 74 1.42 137 1.42 121 1.42
78 0.351 0.438 0.317- 86 1.42 73 1.42 70 1.42
79 0.267 0.209 0.321- 76 1.42 35 1.42 19 1.42
80 0.392 0.442 0.664- 75 1.42 72 1.42 88 1.43
81 0.475 0.467 0.357- 86 1.42 125 1.42 141 1.43
82 0.351 0.185 0.627- 85 1.42 90 1.42 74 1.42
83 0.267 0.470 0.622- 39 1.42 23 1.42 88 1.43
84 0.392 0.182 0.363- 87 1.42 92 1.42 76 1.42
85 0.267 0.185 0.627- 82 1.42 25 1.42 41 1.42
86 0.392 0.466 0.357- 81 1.42 78 1.42 94 1.43
87 0.476 0.182 0.363- 84 1.42 131 1.42 147 1.42
88 0.351 0.471 0.623- 83 1.43 96 1.43 80 1.43
89 0.267 0.487 0.406- 29 1.42 94 1.42 45 1.43
90 0.392 0.165 0.578- 93 1.42 82 1.42 98 1.42
91 0.476 0.488 0.572- 96 1.43 135 1.43 151 1.43
92 0.351 0.163 0.413- 95 1.42 84 1.42 100 1.42
93 0.476 0.165 0.578- 90 1.42 137 1.42 153 1.42
94 0.350 0.487 0.406- 89 1.42 102 1.43 86 1.43
95 0.267 0.163 0.413- 92 1.42 51 1.42 35 1.42
96 0.392 0.489 0.572- 104 1.42 91 1.43 88 1.43
97 0.476 0.498 0.460- 102 1.43 141 1.43 151 1.43
98 0.351 0.154 0.524- 101 1.42 100 1.42 90 1.42
99 0.267 0.500 0.517- 104 1.43 39 1.43 45 1.44
100 0.392 0.153 0.468- 103 1.42 98 1.42 92 1.42
101 0.267 0.154 0.524- 98 1.42 51 1.42 41 1.42
102 0.392 0.498 0.460- 97 1.43 94 1.43 104 1.43
103 0.476 0.153 0.468- 100 1.42 147 1.42 153 1.42
104 0.351 0.498 0.517- 96 1.42 99 1.43 102 1.43
105 0.726 0.323 0.263- 108 1.42 161 1.42 167 1.42
106 0.601 0.328 0.723- 107 1.42 110 1.42 116 1.42
107 0.517 0.328 0.723- 106 1.42 61 1.42 59 1.42
108 0.642 0.323 0.263- 105 1.42 112 1.42 114 1.42
109 0.517 0.364 0.268- 114 1.42 53 1.42 65 1.42
110 0.642 0.287 0.717- 113 1.42 106 1.42 118 1.42
111 0.726 0.369 0.715- 116 1.42 159 1.42 171 1.42
112 0.601 0.282 0.270- 115 1.42 108 1.42 120 1.42
113 0.726 0.287 0.717- 110 1.42 173 1.42 159 1.42
114 0.601 0.364 0.268- 109 1.42 108 1.42 122 1.42
115 0.517 0.282 0.270- 112 1.42 53 1.42 71 1.42
116 0.642 0.369 0.715- 111 1.42 124 1.42 106 1.42
117 0.726 0.403 0.287- 122 1.42 177 1.42 161 1.42
118 0.601 0.248 0.698- 121 1.42 110 1.42 126 1.42
119 0.517 0.407 0.695- 75 1.42 124 1.42 59 1.42
120 0.642 0.244 0.290- 123 1.42 128 1.42 112 1.42
121 0.517 0.248 0.698- 118 1.42 61 1.42 77 1.42
122 0.642 0.403 0.287- 117 1.42 130 1.42 114 1.42
123 0.726 0.244 0.290- 120 1.42 183 1.42 167 1.42
124 0.601 0.407 0.695- 119 1.42 116 1.42 132 1.42
125 0.517 0.438 0.317- 81 1.42 130 1.42 65 1.42
126 0.642 0.214 0.668- 129 1.42 134 1.42 118 1.42
127 0.726 0.441 0.663- 132 1.42 171 1.42 187 1.42
128 0.601 0.210 0.321- 131 1.42 120 1.42 136 1.42
129 0.726 0.214 0.668- 126 1.42 189 1.42 173 1.42
130 0.601 0.438 0.317- 125 1.42 138 1.42 122 1.42
131 0.517 0.209 0.321- 128 1.42 87 1.42 71 1.42
132 0.642 0.441 0.663- 127 1.42 140 1.42 124 1.42
133 0.726 0.466 0.357- 138 1.42 177 1.42 193 1.43
134 0.601 0.185 0.627- 137 1.42 142 1.42 126 1.42
135 0.517 0.469 0.622- 140 1.42 75 1.43 91 1.43
136 0.642 0.182 0.363- 139 1.42 128 1.42 144 1.42
137 0.517 0.185 0.627- 134 1.42 77 1.42 93 1.42
138 0.642 0.467 0.357- 133 1.42 130 1.42 146 1.43
139 0.726 0.182 0.363- 136 1.42 183 1.42 199 1.42
140 0.601 0.469 0.621- 135 1.42 132 1.42 148 1.42
141 0.517 0.488 0.405- 97 1.43 81 1.43 146 1.43
142 0.642 0.165 0.578- 145 1.42 134 1.42 150 1.42
143 0.726 0.488 0.572- 148 1.42 187 1.42 203 1.43
144 0.601 0.163 0.413- 147 1.42 152 1.42 136 1.42
145 0.726 0.165 0.578- 142 1.42 189 1.42 205 1.42
146 0.601 0.488 0.405- 138 1.43 141 1.43 154 1.43
147 0.517 0.163 0.413- 144 1.42 103 1.42 87 1.42
148 0.642 0.488 0.572- 143 1.42 140 1.42 156 1.43
149 0.726 0.498 0.460- 154 1.42 193 1.42 203 1.42
150 0.601 0.154 0.524- 153 1.42 152 1.42 142 1.42
151 0.517 0.498 0.517- 156 1.42 91 1.43 97 1.43
152 0.642 0.153 0.468- 155 1.42 150 1.42 144 1.42
153 0.517 0.154 0.524- 150 1.42 103 1.42 93 1.42
154 0.642 0.499 0.460- 149 1.42 156 1.43 146 1.43
155 0.726 0.153 0.468- 152 1.42 199 1.42 205 1.42
156 0.601 0.499 0.517- 151 1.42 148 1.43 154 1.43
157 0.976 0.323 0.262- 160 1.42 5 1.42 11 1.42
158 0.851 0.328 0.723- 159 1.42 162 1.42 168 1.42
159 0.767 0.328 0.723- 158 1.42 111 1.42 113 1.42
160 0.892 0.323 0.262- 157 1.42 164 1.42 166 1.42
161 0.767 0.364 0.268- 166 1.42 105 1.42 117 1.42
162 0.892 0.287 0.717- 165 1.42 158 1.42 170 1.42
163 0.976 0.369 0.715- 168 1.42 3 1.42 15 1.42
164 0.851 0.282 0.270- 167 1.42 160 1.42 172 1.42
165 0.976 0.287 0.717- 162 1.42 17 1.42 3 1.42
166 0.851 0.364 0.268- 161 1.42 174 1.42 160 1.42
167 0.767 0.282 0.270- 164 1.42 105 1.42 123 1.42
168 0.892 0.369 0.715- 163 1.42 176 1.42 158 1.42
169 0.976 0.403 0.287- 174 1.42 21 1.42 5 1.42
170 0.851 0.248 0.698- 173 1.42 162 1.42 178 1.42
171 0.767 0.408 0.695- 176 1.42 127 1.42 111 1.42
172 0.892 0.244 0.289- 175 1.42 180 1.42 164 1.42
173 0.767 0.248 0.698- 170 1.42 113 1.42 129 1.42
174 0.892 0.403 0.287- 169 1.42 182 1.42 166 1.42
175 0.976 0.244 0.289- 172 1.42 11 1.42 27 1.42
176 0.851 0.408 0.695- 171 1.42 168 1.42 184 1.42
177 0.767 0.438 0.317- 182 1.42 117 1.42 133 1.42
178 0.892 0.214 0.668- 181 1.42 186 1.42 170 1.42
179 0.976 0.442 0.663- 184 1.42 15 1.42 31 1.42
180 0.851 0.209 0.321- 183 1.42 172 1.42 188 1.42
181 0.976 0.214 0.668- 178 1.42 33 1.42 17 1.42
182 0.851 0.438 0.317- 177 1.42 190 1.42 174 1.42
183 0.767 0.209 0.321- 180 1.42 139 1.42 123 1.42
184 0.892 0.442 0.663- 179 1.42 192 1.42 176 1.42
185 0.976 0.466 0.358- 190 1.42 21 1.42 37 1.42
186 0.851 0.185 0.627- 189 1.42 194 1.42 178 1.42
187 0.767 0.469 0.621- 192 1.42 143 1.42 127 1.42
188 0.892 0.182 0.363- 191 1.42 180 1.42 196 1.42
189 0.767 0.185 0.627- 186 1.42 145 1.42 129 1.42
190 0.892 0.466 0.358- 185 1.42 182 1.42 198 1.42
191 0.976 0.182 0.363- 188 1.42 27 1.42 43 1.42
192 0.851 0.469 0.621- 187 1.42 184 1.42 200 1.42
193 0.767 0.487 0.406- 198 1.42 149 1.42 133 1.43
194 0.892 0.165 0.578- 197 1.42 186 1.42 202 1.42
195 0.976 0.488 0.572- 200 1.42 31 1.42 47 1.42
196 0.851 0.163 0.413- 199 1.42 204 1.42 188 1.42
197 0.976 0.165 0.578- 194 1.42 33 1.42 49 1.42
198 0.851 0.487 0.406- 193 1.42 190 1.42 206 1.42
199 0.767 0.163 0.413- 196 1.42 155 1.42 139 1.42
200 0.892 0.488 0.572- 195 1.42 192 1.42 208 1.42
201 0.976 0.497 0.461- 206 1.42 37 1.42 47 1.43
202 0.851 0.154 0.524- 205 1.42 204 1.42 194 1.42
203 0.767 0.498 0.517- 208 1.42 149 1.42 143 1.43
204 0.892 0.153 0.468- 207 1.42 202 1.42 196 1.42
205 0.767 0.154 0.524- 202 1.42 155 1.42 145 1.42
206 0.892 0.497 0.461- 201 1.42 198 1.42 208 1.42
207 0.976 0.153 0.468- 204 1.42 43 1.42 49 1.42
208 0.851 0.498 0.517- 203 1.42 206 1.42 200 1.42
209 0.458 0.774 0.411- 216 2.00 210 2.40 214 2.58 215 2.77 211 2.82 213 2.86
210 0.581 0.813 0.415- 209 2.40 211 2.52 213 2.86 216 2.90
211 0.489 0.842 0.495- 213 2.16 214 2.37 210 2.52 212 2.72 216 2.79 217 2.80 209 2.82
212 0.439 0.805 0.601- 214 2.23 213 2.33 211 2.72
213 0.528 0.778 0.529- 211 2.16 212 2.33 214 2.49 210 2.86 209 2.86
214 0.385 0.791 0.511- 212 2.23 217 2.24 211 2.37 213 2.49 209 2.58 215 2.92
215 0.300 0.794 0.396- 217 2.30 216 2.40 209 2.77 214 2.92
216 0.421 0.833 0.381- 209 2.00 215 2.40 217 2.44 211 2.79 210 2.90
217 0.330 0.849 0.464- 214 2.24 215 2.30 216 2.44 211 2.80
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)
0.225732580 0.322919990 0.262233130
0.100833020 0.328266310 0.722313020
0.017315500 0.328232110 0.722446230
0.142164200 0.322906270 0.262203880
0.017112420 0.363925800 0.268009490
0.142280440 0.287261640 0.716545240
0.225798250 0.369225220 0.714794110
0.100717510 0.282043790 0.269449390
0.225817650 0.287290250 0.716486960
0.100660030 0.363906240 0.268019330
0.017161420 0.282053150 0.269471060
0.142246270 0.369155710 0.714868720
0.225621710 0.402809220 0.286683740
0.100829200 0.248336030 0.698088650
0.017237600 0.407594590 0.694960330
0.142210570 0.243492740 0.289422820
0.017290470 0.248311270 0.698150680
0.142073920 0.402791320 0.286678820
0.225747440 0.243497550 0.289438540
0.100769780 0.407640330 0.694873110
0.017058630 0.437489570 0.317023650
0.142281030 0.213653390 0.667663010
0.225697820 0.441973910 0.663349750
0.100759070 0.209475210 0.321184200
0.225796020 0.213652840 0.667654690
0.100570760 0.437415370 0.317140250
0.017202410 0.209478230 0.321192720
0.142182940 0.441721840 0.663133020
0.225422890 0.465839100 0.357797070
0.100812570 0.185257320 0.626911890
0.017139710 0.469080460 0.621247960
0.142227280 0.182007910 0.363127080
0.017265060 0.185261540 0.626930630
0.141936230 0.465821650 0.357857250
0.225757420 0.182002780 0.363127410
0.100650060 0.469183230 0.621238860
0.017040160 0.486444760 0.406500930
0.142270110 0.164896010 0.578035830
0.225602340 0.489178560 0.572130070
0.100764040 0.162829250 0.412913440
0.225797080 0.164886740 0.578035720
0.100461330 0.486488100 0.406504430
0.017240650 0.162834190 0.412922330
0.142144390 0.488680060 0.571688640
0.225499830 0.498337360 0.460551830
0.100786760 0.153959780 0.523808510
0.017106310 0.498173170 0.516970600
0.142245620 0.153250840 0.467597750
0.017267830 0.153972240 0.523822390
0.141803600 0.498128850 0.460602780
0.225782610 0.153237700 0.467599700
0.100477210 0.498448990 0.517030230
0.475757650 0.323007110 0.262498570
0.350750990 0.328251720 0.722328700
0.267250950 0.328300460 0.722182550
0.392203870 0.322960550 0.262386280
0.267183100 0.363917680 0.268064080
0.392216620 0.287223360 0.716695540
0.475724500 0.369004040 0.715374470
0.350762930 0.282079370 0.269570950
0.475771060 0.287145880 0.716865340
0.350722940 0.363951240 0.268097300
0.267220280 0.282051890 0.269504110
0.392197920 0.369143610 0.715118120
0.475687520 0.403018900 0.286588470
0.350779040 0.248321780 0.698100270
0.267170170 0.407799140 0.694962960
0.392233160 0.243523960 0.289526620
0.267256960 0.248350830 0.698041160
0.392137220 0.402933500 0.286556710
0.475751740 0.243545850 0.289574000
0.350795760 0.407754100 0.695142300
0.266995300 0.437461080 0.317088140
0.392263320 0.213625150 0.667709480
0.475695830 0.441412380 0.663722550
0.350772240 0.209479710 0.321221700
0.475781350 0.213600200 0.667755550
0.350594790 0.437619110 0.316826310
0.267221120 0.209472840 0.321202240
0.392345390 0.441928280 0.663941610
0.475447950 0.466613360 0.356730440
0.350803410 0.185244640 0.626922670
0.266983070 0.470000270 0.621911230
0.392238610 0.181996950 0.363150640
0.267257120 0.185249390 0.626916100
0.392046260 0.466404200 0.356902520
0.475758720 0.181999760 0.363162670
0.350995020 0.470749960 0.622970660
0.266713040 0.486680330 0.406276570
0.392282220 0.164886250 0.578050040
0.475973580 0.488176800 0.571784000
0.350764600 0.162807910 0.412923400
0.475798970 0.164890290 0.578061190
0.350419720 0.487284950 0.405635790
0.267242700 0.162814400 0.412917020
0.392094760 0.488543230 0.571718700
0.475707990 0.497706400 0.460192950
0.350791040 0.153937800 0.523821980
0.267080560 0.500318110 0.517434610
0.392256280 0.153233930 0.467612640
0.267273640 0.153937850 0.523817550
0.391807800 0.497817780 0.460280130
0.475787620 0.153233500 0.467624970
0.350877800 0.498397440 0.517001060
0.725690330 0.323003290 0.262543750
0.600769140 0.328131940 0.722759310
0.517228060 0.328127530 0.722753730
0.642152450 0.323036740 0.262622500
0.517179670 0.364023430 0.268284170
0.642250700 0.287144500 0.716933170
0.725837710 0.369032450 0.715333520
0.600725680 0.282145300 0.269775850
0.725823650 0.287153010 0.716906560
0.600701220 0.364041550 0.268399560
0.517207240 0.282132340 0.269742370
0.642281160 0.369019110 0.715343930
0.725661950 0.402974380 0.286770810
0.600787890 0.248238800 0.698306250
0.517244390 0.407421330 0.695246240
0.642199500 0.243560420 0.289610360
0.517241240 0.248242300 0.698284120
0.642143500 0.403035070 0.286844230
0.725716590 0.243549420 0.289583350
0.600869410 0.407462130 0.695181940
0.517076140 0.437883660 0.316668410
0.642267370 0.213604710 0.667787740
0.725881610 0.441463690 0.663279350
0.600761480 0.209500090 0.321278190
0.725799860 0.213615090 0.667778830
0.600761700 0.437932270 0.316869710
0.517219520 0.209498040 0.321274110
0.642437900 0.441441630 0.663391480
0.725708640 0.466442810 0.357316420
0.600808340 0.185242500 0.626970180
0.517393610 0.468923230 0.621762150
0.642229640 0.182000580 0.363171940
0.517257120 0.185236990 0.626963930
0.642292620 0.466746030 0.356981600
0.725753610 0.182004720 0.363165100
0.601077500 0.468924620 0.621439480
0.516888750 0.487774910 0.405275750
0.642276660 0.164906200 0.578075510
0.725818310 0.488244030 0.571539990
0.600770230 0.162813190 0.412946400
0.725802470 0.164916260 0.578069600
0.600912250 0.488185890 0.405334060
0.517248150 0.162810270 0.412943450
0.642410340 0.488247600 0.571663250
0.725912210 0.498014830 0.460487270
0.600797380 0.153957950 0.523845930
0.517264040 0.498211940 0.516787380
0.642257740 0.153251510 0.467631460
0.517276240 0.153948240 0.523842420
0.642205280 0.498698850 0.460326690
0.725791570 0.153254150 0.467630670
0.600902690 0.498653460 0.517062550
0.975670390 0.322929190 0.262235790
0.850843970 0.328183260 0.722644880
0.767304330 0.328169430 0.722698500
0.892117450 0.322958420 0.262315890
0.767125320 0.364003240 0.268260020
0.892305410 0.287186980 0.716826660
0.975828410 0.369087470 0.715123300
0.850685120 0.282088430 0.269593260
0.975849890 0.287206240 0.716749930
0.850644160 0.363967230 0.268133810
0.767154840 0.282119630 0.269680840
0.892299060 0.369066710 0.715229690
0.975624390 0.402857710 0.286570030
0.850828800 0.248278960 0.698240410
0.767317860 0.407512930 0.695162460
0.892184780 0.243520940 0.289486900
0.767273380 0.248273520 0.698269920
0.892097400 0.402904290 0.286609330
0.975710840 0.243509960 0.289447770
0.850843920 0.407534390 0.695114200
0.767150830 0.437702740 0.316987490
0.892290740 0.213632710 0.667747130
0.975733200 0.441558390 0.663160700
0.850747760 0.209489400 0.321229030
0.975810930 0.213638310 0.667728210
0.850690370 0.437617510 0.316967380
0.767195460 0.209492820 0.321254150
0.892237280 0.441512920 0.663197730
0.975625150 0.465978500 0.357667250
0.850810920 0.185264480 0.626949790
0.767272700 0.468927360 0.621225600
0.892222810 0.182008250 0.363145460
0.767263300 0.185260340 0.626966190
0.892163010 0.466067300 0.357605100
0.975746620 0.182014540 0.363134150
0.850739550 0.468949970 0.621251240
0.767262780 0.486878590 0.406275390
0.892274250 0.164924340 0.578056980
0.975595540 0.488321280 0.571570150
0.850769490 0.162830000 0.412931020
0.975798600 0.164917700 0.578046140
0.850703350 0.486580290 0.406401970
0.767242120 0.162821070 0.412945170
0.892156010 0.488230650 0.571525880
0.975582000 0.497454740 0.460702910
0.850791080 0.153981590 0.523832410
0.767229510 0.498129910 0.516830450
0.892251320 0.153271780 0.467618200
0.767273870 0.153978080 0.523842860
0.892181620 0.497426230 0.460666280
0.975784390 0.153269330 0.467608880
0.850651510 0.497993850 0.516886270
0.458005590 0.774099220 0.410881000
0.581405060 0.812796500 0.415221340
0.489247260 0.842390840 0.495400020
0.439362130 0.804755520 0.601231380
0.527764800 0.778361450 0.528880520
0.385023410 0.791134070 0.511039470
0.299813530 0.793648100 0.395877730
0.420879360 0.833476170 0.380605950
0.330296000 0.849286400 0.463666870
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)
0.22573258 0.32291999 0.26223313
0.10083302 0.32826631 0.72231302
0.01731550 0.32823211 0.72244623
0.14216420 0.32290627 0.26220388
0.01711242 0.36392580 0.26800949
0.14228044 0.28726164 0.71654524
0.22579825 0.36922522 0.71479411
0.10071751 0.28204379 0.26944939
0.22581765 0.28729025 0.71648696
0.10066003 0.36390624 0.26801933
0.01716142 0.28205315 0.26947106
0.14224627 0.36915571 0.71486872
0.22562171 0.40280922 0.28668374
0.10082920 0.24833603 0.69808865
0.01723760 0.40759459 0.69496033
0.14221057 0.24349274 0.28942282
0.01729047 0.24831127 0.69815068
0.14207392 0.40279132 0.28667882
0.22574744 0.24349755 0.28943854
0.10076978 0.40764033 0.69487311
0.01705863 0.43748957 0.31702365
0.14228103 0.21365339 0.66766301
0.22569782 0.44197391 0.66334975
0.10075907 0.20947521 0.32118420
0.22579602 0.21365284 0.66765469
0.10057076 0.43741537 0.31714025
0.01720241 0.20947823 0.32119272
0.14218294 0.44172184 0.66313302
0.22542289 0.46583910 0.35779707
0.10081257 0.18525732 0.62691189
0.01713971 0.46908046 0.62124796
0.14222728 0.18200791 0.36312708
0.01726506 0.18526154 0.62693063
0.14193623 0.46582165 0.35785725
0.22575742 0.18200278 0.36312741
0.10065006 0.46918323 0.62123886
0.01704016 0.48644476 0.40650093
0.14227011 0.16489601 0.57803583
0.22560234 0.48917856 0.57213007
0.10076404 0.16282925 0.41291344
0.22579708 0.16488674 0.57803572
0.10046133 0.48648810 0.40650443
0.01724065 0.16283419 0.41292233
0.14214439 0.48868006 0.57168864
0.22549983 0.49833736 0.46055183
0.10078676 0.15395978 0.52380851
0.01710631 0.49817317 0.51697060
0.14224562 0.15325084 0.46759775
0.01726783 0.15397224 0.52382239
0.14180360 0.49812885 0.46060278
0.22578261 0.15323770 0.46759970
0.10047721 0.49844899 0.51703023
0.47575765 0.32300711 0.26249857
0.35075099 0.32825172 0.72232870
0.26725095 0.32830046 0.72218255
0.39220387 0.32296055 0.26238628
0.26718310 0.36391768 0.26806408
0.39221662 0.28722336 0.71669554
0.47572450 0.36900404 0.71537447
0.35076293 0.28207937 0.26957095
0.47577106 0.28714588 0.71686534
0.35072294 0.36395124 0.26809730
0.26722028 0.28205189 0.26950411
0.39219792 0.36914361 0.71511812
0.47568752 0.40301890 0.28658847
0.35077904 0.24832178 0.69810027
0.26717017 0.40779914 0.69496296
0.39223316 0.24352396 0.28952662
0.26725696 0.24835083 0.69804116
0.39213722 0.40293350 0.28655671
0.47575174 0.24354585 0.28957400
0.35079576 0.40775410 0.69514230
0.26699530 0.43746108 0.31708814
0.39226332 0.21362515 0.66770948
0.47569583 0.44141238 0.66372255
0.35077224 0.20947971 0.32122170
0.47578135 0.21360020 0.66775555
0.35059479 0.43761911 0.31682631
0.26722112 0.20947284 0.32120224
0.39234539 0.44192828 0.66394161
0.47544795 0.46661336 0.35673044
0.35080341 0.18524464 0.62692267
0.26698307 0.47000027 0.62191123
0.39223861 0.18199695 0.36315064
0.26725712 0.18524939 0.62691610
0.39204626 0.46640420 0.35690252
0.47575872 0.18199976 0.36316267
0.35099502 0.47074996 0.62297066
0.26671304 0.48668033 0.40627657
0.39228222 0.16488625 0.57805004
0.47597358 0.48817680 0.57178400
0.35076460 0.16280791 0.41292340
0.47579897 0.16489029 0.57806119
0.35041972 0.48728495 0.40563579
0.26724270 0.16281440 0.41291702
0.39209476 0.48854323 0.57171870
0.47570799 0.49770640 0.46019295
0.35079104 0.15393780 0.52382198
0.26708056 0.50031811 0.51743461
0.39225628 0.15323393 0.46761264
0.26727364 0.15393785 0.52381755
0.39180780 0.49781778 0.46028013
0.47578762 0.15323350 0.46762497
0.35087780 0.49839744 0.51700106
0.72569033 0.32300329 0.26254375
0.60076914 0.32813194 0.72275931
0.51722806 0.32812753 0.72275373
0.64215245 0.32303674 0.26262250
0.51717967 0.36402343 0.26828417
0.64225070 0.28714450 0.71693317
0.72583771 0.36903245 0.71533352
0.60072568 0.28214530 0.26977585
0.72582365 0.28715301 0.71690656
0.60070122 0.36404155 0.26839956
0.51720724 0.28213234 0.26974237
0.64228116 0.36901911 0.71534393
0.72566195 0.40297438 0.28677081
0.60078789 0.24823880 0.69830625
0.51724439 0.40742133 0.69524624
0.64219950 0.24356042 0.28961036
0.51724124 0.24824230 0.69828412
0.64214350 0.40303507 0.28684423
0.72571659 0.24354942 0.28958335
0.60086941 0.40746213 0.69518194
0.51707614 0.43788366 0.31666841
0.64226737 0.21360471 0.66778774
0.72588161 0.44146369 0.66327935
0.60076148 0.20950009 0.32127819
0.72579986 0.21361509 0.66777883
0.60076170 0.43793227 0.31686971
0.51721952 0.20949804 0.32127411
0.64243790 0.44144163 0.66339148
0.72570864 0.46644281 0.35731642
0.60080834 0.18524250 0.62697018
0.51739361 0.46892323 0.62176215
0.64222964 0.18200058 0.36317194
0.51725712 0.18523699 0.62696393
0.64229262 0.46674603 0.35698160
0.72575361 0.18200472 0.36316510
0.60107750 0.46892462 0.62143948
0.51688875 0.48777491 0.40527575
0.64227666 0.16490620 0.57807551
0.72581831 0.48824403 0.57153999
0.60077023 0.16281319 0.41294640
0.72580247 0.16491626 0.57806960
0.60091225 0.48818589 0.40533406
0.51724815 0.16281027 0.41294345
0.64241034 0.48824760 0.57166325
0.72591221 0.49801483 0.46048727
0.60079738 0.15395795 0.52384593
0.51726404 0.49821194 0.51678738
0.64225774 0.15325151 0.46763146
0.51727624 0.15394824 0.52384242
0.64220528 0.49869885 0.46032669
0.72579157 0.15325415 0.46763067
0.60090269 0.49865346 0.51706255
0.97567039 0.32292919 0.26223579
0.85084397 0.32818326 0.72264488
0.76730433 0.32816943 0.72269850
0.89211745 0.32295842 0.26231589
0.76712532 0.36400324 0.26826002
0.89230541 0.28718698 0.71682666
0.97582841 0.36908747 0.71512330
0.85068512 0.28208843 0.26959326
0.97584989 0.28720624 0.71674993
0.85064416 0.36396723 0.26813381
0.76715484 0.28211963 0.26968084
0.89229906 0.36906671 0.71522969
0.97562439 0.40285771 0.28657003
0.85082880 0.24827896 0.69824041
0.76731786 0.40751293 0.69516246
0.89218478 0.24352094 0.28948690
0.76727338 0.24827352 0.69826992
0.89209740 0.40290429 0.28660933
0.97571084 0.24350996 0.28944777
0.85084392 0.40753439 0.69511420
0.76715083 0.43770274 0.31698749
0.89229074 0.21363271 0.66774713
0.97573320 0.44155839 0.66316070
0.85074776 0.20948940 0.32122903
0.97581093 0.21363831 0.66772821
0.85069037 0.43761751 0.31696738
0.76719546 0.20949282 0.32125415
0.89223728 0.44151292 0.66319773
0.97562515 0.46597850 0.35766725
0.85081092 0.18526448 0.62694979
0.76727270 0.46892736 0.62122560
0.89222281 0.18200825 0.36314546
0.76726330 0.18526034 0.62696619
0.89216301 0.46606730 0.35760510
0.97574662 0.18201454 0.36313415
0.85073955 0.46894997 0.62125124
0.76726278 0.48687859 0.40627539
0.89227425 0.16492434 0.57805698
0.97559554 0.48832128 0.57157015
0.85076949 0.16283000 0.41293102
0.97579860 0.16491770 0.57804614
0.85070335 0.48658029 0.40640197
0.76724212 0.16282107 0.41294517
0.89215601 0.48823065 0.57152588
0.97558200 0.49745474 0.46070291
0.85079108 0.15398159 0.52383241
0.76722951 0.49812991 0.51683045
0.89225132 0.15327178 0.46761820
0.76727387 0.15397808 0.52384286
0.89218162 0.49742623 0.46066628
0.97578439 0.15326933 0.46760888
0.85065151 0.49799385 0.51688627
0.45800559 0.77409922 0.41088100
0.58140506 0.81279650 0.41522134
0.48924726 0.84239084 0.49540002
0.43936213 0.80475552 0.60123138
0.52776480 0.77836145 0.52888052
0.38502341 0.79113407 0.51103947
0.29981353 0.79364810 0.39587773
0.42087936 0.83347617 0.38060595
0.33029600 0.84928640 0.46366687
position of ions in cartesian coordinates (Angst):
3.83745386 9.68759970 5.76912886
1.71416134 9.84798930 15.89088644
0.29436350 9.84696330 15.89381706
2.41679140 9.68718810 5.76848536
0.29091114 10.91777400 5.89620878
2.41876748 8.61784920 15.76399528
3.83857025 11.07675660 15.72547042
1.71219767 8.46131370 5.92788658
3.83890005 8.61870750 15.76271312
1.71122051 10.91718720 5.89642526
0.29174414 8.46159450 5.92836332
2.41818659 11.07467130 15.72711184
3.83556907 12.08427660 6.30704228
1.71409640 7.45008090 15.35795030
0.29303920 12.22783770 15.28912726
2.41757969 7.30478220 6.36730204
0.29393799 7.44933810 15.35931496
2.41525664 12.08373960 6.30693404
3.83770648 7.30492650 6.36764788
1.71308626 12.22920990 15.28720842
0.28999671 13.12468710 6.97452030
2.41877751 6.40960170 14.68858622
3.83686294 13.25921730 14.59369450
1.71290419 6.28425630 7.06605240
3.83853234 6.40958520 14.68840318
1.70970292 13.12246110 6.97708550
0.29244097 6.28434690 7.06623984
2.41710998 13.25165520 14.58892644
3.83218913 13.97517300 7.87153554
1.71381369 5.55771960 13.79206158
0.29137507 14.07241380 13.66745512
2.41786376 5.46023730 7.98879576
0.29350602 5.55784620 13.79247386
2.41291591 13.97464950 7.87285950
3.83787614 5.46008340 7.98880302
1.71105102 14.07549690 13.66725492
0.28968272 14.59334280 8.94302046
2.41859187 4.94688030 12.71678826
3.83523978 14.67535680 12.58686154
1.71298868 4.88487750 9.08409568
3.83855036 4.94660220 12.71678584
1.70784261 14.59464300 8.94309746
0.29309105 4.88502570 9.08429126
2.41645463 14.66040180 12.57715008
3.83349711 14.95012080 10.13214026
1.71337492 4.61879340 11.52378722
0.29080727 14.94519510 11.37335320
2.41817554 4.59752520 10.28715050
0.29355311 4.61916720 11.52409258
2.41066120 14.94386550 10.13326116
3.83830437 4.59713100 10.28719340
1.70811257 14.95346970 11.37466506
8.08788005 9.69021330 5.77496854
5.96276683 9.84755160 15.89123140
4.54326615 9.84901380 15.88801610
6.66746579 9.68881650 5.77249816
4.54211270 10.91753040 5.89740976
6.66768254 8.61670080 15.76730188
8.08731650 11.07012120 15.73823834
5.96296981 8.46238110 5.93056090
8.08810802 8.61437640 15.77103748
5.96228998 10.91853720 5.89814060
4.54274476 8.46155670 5.92909042
6.66736464 11.07430830 15.73259864
8.08668784 12.09056700 6.30494634
5.96324368 7.44965340 15.35820594
4.54189289 12.23397420 15.28918512
6.66796372 7.30571880 6.36958564
4.54336832 7.45052490 15.35690552
6.66633274 12.08800500 6.30424762
8.08777958 7.30637550 6.37062800
5.96352792 12.23262300 15.29313060
4.53892010 13.12383240 6.97593908
6.66847644 6.40875450 14.68960856
8.08682911 13.24237140 14.60189610
5.96312808 6.28439130 7.06687740
8.08828295 6.40800600 14.69062210
5.96011143 13.12857330 6.97017882
4.54275904 6.28418520 7.06644928
6.66987163 13.25784840 14.60671542
8.08261515 13.99840080 7.84806968
5.96365797 5.55733920 13.79229874
4.53871219 14.10000810 13.68204706
6.66805637 5.45990850 7.98931408
4.54337104 5.55748170 13.79215420
6.66478642 13.99212600 7.85185544
8.08789824 5.45999280 7.98957874
5.96691534 14.12249880 13.70535452
4.53412168 14.60040990 8.93808454
6.66879774 4.94658750 12.71710088
8.09155086 14.64530400 12.57924800
5.96299820 4.88423730 9.08431480
8.08858249 4.94670870 12.71734618
5.95713524 14.61854850 8.92398738
4.54312590 4.88443200 9.08417444
6.66561092 14.65629690 12.57781140
8.08703583 14.93119200 10.12424490
5.96344768 4.61813400 11.52408356
4.54036952 15.00954330 11.38356142
6.66835676 4.59701790 10.28747808
4.54365188 4.61813550 11.52398610
6.66073260 14.93453340 10.12616286
8.08838954 4.59700500 10.28774934
5.96492260 14.95192320 11.37402332
12.33673561 9.69009870 5.77596250
10.21307538 9.84395820 15.90070482
8.79287702 9.84382590 15.90058206
10.91659165 9.69110220 5.77769500
8.79205439 10.92070290 5.90225174
10.91826190 8.61433500 15.77252974
12.33924107 11.07097350 15.73733744
10.21233656 8.46435900 5.93506870
12.33900205 8.61459030 15.77194432
10.21192074 10.92124650 5.90479032
8.79252308 8.46397020 5.93433214
10.91877972 11.07057330 15.73756646
12.33625315 12.08923140 6.30895782
10.21339413 7.44716400 15.36273750
8.79315463 12.22263990 15.29541728
10.91739150 7.30681260 6.37142792
8.79310108 7.44726900 15.36225064
10.91643950 12.09105210 6.31057306
12.33718203 7.30648260 6.37083370
10.21477997 12.22386390 15.29400268
8.79029438 13.13650980 6.96670502
10.91854529 6.40814130 14.69133028
12.33998737 13.24391070 14.59214570
10.21294516 6.28500270 7.06812018
12.33859762 6.40845270 14.69113426
10.21294890 13.13796810 6.97113362
8.79273184 6.28494120 7.06803042
10.92144430 13.24324890 14.59461256
12.33704688 13.99328430 7.86096124
10.21374178 5.55727500 13.79334396
8.79569137 14.06769690 13.67876730
10.91790388 5.46001740 7.98978268
8.79337104 5.55710970 13.79320646
10.91897454 14.00238090 7.85359520
12.33781137 5.46014160 7.98963220
10.21831750 14.06773860 13.67166856
8.78710875 14.63324730 8.91606650
10.91870322 4.94718600 12.71766122
12.33891127 14.64732090 12.57387978
10.21309391 4.88439570 9.08482080
12.33864199 4.94748780 12.71753120
10.21550825 14.64557670 8.91734932
8.79321855 4.88430810 9.08475590
10.92097578 14.64742800 12.57659150
12.34050757 14.94044490 10.13071994
10.21355546 4.61873850 11.52461046
8.79348868 14.94635820 11.36932236
10.91838158 4.59754530 10.28789212
8.79369608 4.61844720 11.52453324
10.91748976 14.96096550 10.12718718
12.33845669 4.59762450 10.28787474
10.21534573 14.95960380 11.37537610
16.58639663 9.68787570 5.76918738
14.46434749 9.84549780 15.89818736
13.04417361 9.84508290 15.89936700
15.16599665 9.68875260 5.77094958
13.04113044 10.92009720 5.90172044
15.16919197 8.61560940 15.77018652
16.58908297 11.07262410 15.73271260
14.46164704 8.46265290 5.93105172
16.58944813 8.61618720 15.76849846
14.46095072 10.91901690 5.89894382
13.04163228 8.46358890 5.93297848
15.16908402 11.07200130 15.73505318
16.58561463 12.08573130 6.30454066
14.46408960 7.44836880 15.36128902
13.04440362 12.22538790 15.29357412
15.16714126 7.30562820 6.36871180
13.04364746 7.44820560 15.36193824
15.16565580 12.08712870 6.30540526
16.58708428 7.30529880 6.36785094
14.46434664 12.22603170 15.29251240
13.04156411 13.13108220 6.97372478
15.16894258 6.40898130 14.69043686
16.58746440 13.24675170 14.58953540
14.46271192 6.28468200 7.06703866
16.58878581 6.40914930 14.69002062
14.46173629 13.12852530 6.97328236
13.04232282 6.28478460 7.06759130
15.16803376 13.24538760 14.59035006
16.58562755 13.97935500 7.86867950
14.46378564 5.55793440 13.79289538
13.04363590 14.06782080 13.66696320
15.16778777 5.46024750 7.98920012
13.04347610 5.55781020 13.79325618
15.16677117 13.98201900 7.86731220
16.58769254 5.46043620 7.98895130
14.46257235 14.06849910 13.66752728
13.04346726 14.60635770 8.93805858
15.16866225 4.94773020 12.71725356
16.58512418 14.64963840 12.57454330
14.46308133 4.88490000 9.08448244
16.58857620 4.94753100 12.71701508
14.46195695 14.59740870 8.94084334
13.04311604 4.88463210 9.08479374
15.16665217 14.64691950 12.57356936
16.58489400 14.92364220 10.13546402
14.46344836 4.61944770 11.52431302
13.04290167 14.94389730 11.37026990
15.16827244 4.59815340 10.28760040
13.04365579 4.61934240 11.52454292
15.16708754 14.92278690 10.13465816
16.58833463 4.59807990 10.28739536
14.46107567 14.93981550 11.37149794
7.78609503 23.22297660 9.03938200
9.88388602 24.38389500 9.13486948
8.31720342 25.27172520 10.89880044
7.46915621 24.14266560 13.22709036
8.97200160 23.35084350 11.63537144
6.54539797 23.73402210 11.24286834
5.09683001 23.80944300 8.70931006
7.15494912 25.00428510 8.37333090
5.61503200 25.47859200 10.20067114
--------------------------------------------------------------------------------------------------------
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 1090599. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24856. 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 1706
Maximum index for augmentation-charges 1806 (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) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.7755916E+04 (-0.3403367E+05)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -223146.98467305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.50221125
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.00840346
eigenvalues EBANDS = -6413.45201249
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7755.91593106 eV
energy without entropy = 7755.92433452 energy(sigma->0) = 7755.91873221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) :-0.8270432E+04 (-0.7881721E+04)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -223146.98467305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.50221125
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.05734731
eigenvalues EBANDS = -14683.83517219
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -514.51617250 eV
energy without entropy = -514.45882518 energy(sigma->0) = -514.49705673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1434
total energy-change (2. order) :-0.1546704E+04 (-0.1521786E+04)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -223146.98467305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.50221125
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.11285968
eigenvalues EBANDS = -16230.70983138
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.22062469 eV
energy without entropy = -2061.33348438 energy(sigma->0) = -2061.25824459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.6607286E+02 (-0.6451130E+02)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -223146.98467305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.50221125
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.09512170
eigenvalues EBANDS = -16296.57470779
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2127.29348248 eV
energy without entropy = -2127.19836078 energy(sigma->0) = -2127.26177525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1569
total energy-change (2. order) :-0.2061842E+01 (-0.2029423E+01)
number of electron 957.9999451 magnetization
augmentation part 60.6339356 magnetization
Broyden mixing:
rms(total) = 0.82963E+01 rms(broyden)= 0.82946E+01
rms(prec ) = 0.93869E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -223146.98467305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.50221125
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.09444269
eigenvalues EBANDS = -16298.63722908
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2129.35532477 eV
energy without entropy = -2129.26088208 energy(sigma->0) = -2129.32384387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) :-0.3894579E+03 (-0.9491732E+02)
number of electron 957.9999484 magnetization
augmentation part 77.8164426 magnetization
Broyden mixing:
rms(total) = 0.21340E+03 rms(broyden)= 0.21340E+03
rms(prec ) = 0.21366E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224991.53817364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3293.04087074
PAW double counting = 55972.37914523 -56030.60545033
entropy T*S EENTRO = -0.04878185
eigenvalues EBANDS = -14809.70225085
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2518.81318732 eV
energy without entropy = -2518.76440547 energy(sigma->0) = -2518.79692670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1338
total energy-change (2. order) :-0.4029198E+02 (-0.4324519E+02)
number of electron 957.9999485 magnetization
augmentation part 76.4285008 magnetization
Broyden mixing:
rms(total) = 0.26601E+03 rms(broyden)= 0.26601E+03
rms(prec ) = 0.26627E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0032
0.0040 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224989.92176886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3294.82527143
PAW double counting = 56876.00090446 -56934.02746643
entropy T*S EENTRO = -0.08426721
eigenvalues EBANDS = -14853.55929111
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2559.10516435 eV
energy without entropy = -2559.02089714 energy(sigma->0) = -2559.07707528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1569
total energy-change (2. order) :-0.5312527E+00 (-0.3077109E+01)
number of electron 957.9999484 magnetization
augmentation part 75.4874781 magnetization
Broyden mixing:
rms(total) = 0.29324E+03 rms(broyden)= 0.29324E+03
rms(prec ) = 0.29350E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0050
0.0051 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224989.29477405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.58214056
PAW double counting = 56614.64508628 -56672.57431269
entropy T*S EENTRO = -0.06347664
eigenvalues EBANDS = -14855.59253386
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2559.63641701 eV
energy without entropy = -2559.57294037 energy(sigma->0) = -2559.61525813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1533
total energy-change (2. order) : 0.3152562E+01 (-0.1292947E+01)
number of electron 957.9999485 magnetization
augmentation part 75.4475231 magnetization
Broyden mixing:
rms(total) = 0.29386E+03 rms(broyden)= 0.29386E+03
rms(prec ) = 0.29412E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0107
0.0105 0.0105 0.0108 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224989.18152351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.98820014
PAW double counting = 56736.17678033 -56793.97555139
entropy T*S EENTRO = -0.08469096
eigenvalues EBANDS = -14853.06852318
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2556.48385518 eV
energy without entropy = -2556.39916422 energy(sigma->0) = -2556.45562486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.1902185E+01 (-0.2485508E-01)
number of electron 957.9999485 magnetization
augmentation part 75.4347766 magnetization
Broyden mixing:
rms(total) = 0.29391E+03 rms(broyden)= 0.29391E+03
rms(prec ) = 0.29416E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0491
0.0770 0.0770 0.0684 0.0136 0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224988.45856393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.10309415
PAW double counting = 56722.86211681 -56780.61057061
entropy T*S EENTRO = -0.08298377
eigenvalues EBANDS = -14852.05621650
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2554.58167047 eV
energy without entropy = -2554.49868670 energy(sigma->0) = -2554.55400922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) : 0.1945604E+01 (-0.1479775E-02)
number of electron 957.9999485 magnetization
augmentation part 75.4266792 magnetization
Broyden mixing:
rms(total) = 0.29410E+03 rms(broyden)= 0.29410E+03
rms(prec ) = 0.29436E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1402
0.2193 0.2193 0.1915 0.1878 0.0135 0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224985.63215755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.12943307
PAW double counting = 56694.48982947 -56752.22258598
entropy T*S EENTRO = -0.07531789
eigenvalues EBANDS = -14852.98672116
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2552.63606665 eV
energy without entropy = -2552.56074876 energy(sigma->0) = -2552.61096069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) : 0.3939971E+02 (-0.4880613E+00)
number of electron 957.9999490 magnetization
augmentation part 76.2193122 magnetization
Broyden mixing:
rms(total) = 0.27755E+03 rms(broyden)= 0.27755E+03
rms(prec ) = 0.27780E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2042
0.3920 0.3920 0.2821 0.3041 0.0135 0.0098 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224942.35568700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.55621509
PAW double counting = 60347.58930573 -60404.54895311
entropy T*S EENTRO = -0.12848908
eigenvalues EBANDS = -14858.01020277
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2513.23635775 eV
energy without entropy = -2513.10786867 energy(sigma->0) = -2513.19352806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) : 0.1032139E+03 (-0.6595664E+00)
number of electron 957.9999492 magnetization
augmentation part 76.0730693 magnetization
Broyden mixing:
rms(total) = 0.28046E+03 rms(broyden)= 0.28046E+03
rms(prec ) = 0.28068E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2928
0.5929 0.5929 0.3425 0.3748 0.3748 0.0135 0.0098 0.0409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224749.43754871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.77063820
PAW double counting = 152427.41399956 -152482.58208527
entropy T*S EENTRO = -0.03444070
eigenvalues EBANDS = -14949.81452157
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2410.02250510 eV
energy without entropy = -2409.98806441 energy(sigma->0) = -2410.01102487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1323
total energy-change (2. order) :-0.8550344E-01 (-0.2588911E-01)
number of electron 957.9999491 magnetization
augmentation part 76.0682796 magnetization
Broyden mixing:
rms(total) = 0.28044E+03 rms(broyden)= 0.28044E+03
rms(prec ) = 0.28066E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2622
0.5974 0.5974 0.3429 0.3771 0.3771 0.0135 0.0098 0.0409 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224749.40296532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.68864316
PAW double counting = 152239.30710837 -152294.47914766
entropy T*S EENTRO = -0.03488039
eigenvalues EBANDS = -14949.84822009
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2410.10800854 eV
energy without entropy = -2410.07312816 energy(sigma->0) = -2410.09638175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1371
total energy-change (2. order) :-0.1443143E+01 (-0.1845963E-02)
number of electron 957.9999491 magnetization
augmentation part 76.0634917 magnetization
Broyden mixing:
rms(total) = 0.28136E+03 rms(broyden)= 0.28136E+03
rms(prec ) = 0.28158E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2424
0.6075 0.6075 0.3443 0.3835 0.3835 0.0135 0.0098 0.0409 0.0168 0.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224748.61574675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.65332915
PAW double counting = 155047.28576436 -155102.35397747
entropy T*S EENTRO = -0.02448105
eigenvalues EBANDS = -14952.15749277
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2411.55115113 eV
energy without entropy = -2411.52667009 energy(sigma->0) = -2411.54299079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1299
total energy-change (2. order) : 0.1131436E+01 (-0.1380820E-02)
number of electron 957.9999491 magnetization
augmentation part 76.0750644 magnetization
Broyden mixing:
rms(total) = 0.28086E+03 rms(broyden)= 0.28086E+03
rms(prec ) = 0.28108E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2862
0.6538 0.6538 0.4318 0.4318 0.3873 0.3873 0.0135 0.0098 0.0408 0.0690
0.0690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224746.53665135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.55498498
PAW double counting = 149677.77523012 -149732.96906958
entropy T*S EENTRO = -0.03709706
eigenvalues EBANDS = -14952.86856581
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2410.41971531 eV
energy without entropy = -2410.38261825 energy(sigma->0) = -2410.40734962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.1508064E+05 (-0.9413952E+04)
number of electron 957.9999438 magnetization
augmentation part 79.2230684 magnetization
Broyden mixing:
rms(total) = 0.61149E+03 rms(broyden)= 0.61149E+03
rms(prec ) = 0.61161E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2234
0.6286 0.6286 0.3536 0.3197 0.3197 0.2053 0.0135 0.0768 0.0768 0.0098
0.0408 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224694.36266922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.30375629
PAW double counting = 166636.41766213 -166693.92770376
entropy T*S EENTRO = 0.02147134
eigenvalues EBANDS = -30083.17549116
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17491.06152099 eV
energy without entropy = -17491.08299233 energy(sigma->0) = -17491.06867810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) : 0.1517356E+05 (-0.1048469E+04)
number of electron 957.9999494 magnetization
augmentation part 79.2932378 magnetization
Broyden mixing:
rms(total) = 0.18142E+03 rms(broyden)= 0.18142E+03
rms(prec ) = 0.18166E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2061
0.6283 0.6283 0.3535 0.3198 0.3198 0.2045 0.0766 0.0766 0.0135 0.0098
0.0408 0.0076 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224680.52358533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.98058168
PAW double counting = 280191.13072751 -280246.05881385
entropy T*S EENTRO = -0.13942875
eigenvalues EBANDS = -14927.55264590
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2317.50171125 eV
energy without entropy = -2317.36228250 energy(sigma->0) = -2317.45523500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.3972251E+02 (-0.2133396E+02)
number of electron 957.9999489 magnetization
augmentation part 78.6200546 magnetization
Broyden mixing:
rms(total) = 0.21544E+03 rms(broyden)= 0.21544E+03
rms(prec ) = 0.21566E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1914
0.6274 0.6274 0.3532 0.3212 0.3212 0.1958 0.0764 0.0764 0.0135 0.0408
0.0098 0.0060 0.0060 0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224685.37151482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.46968888
PAW double counting = 294225.21896373 -294280.12919563
entropy T*S EENTRO = 0.13853877
eigenvalues EBANDS = -14962.21215455
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2357.22422024 eV
energy without entropy = -2357.36275901 energy(sigma->0) = -2357.27039983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) :-0.5361750E+01 (-0.2505270E+01)
number of electron 957.9999489 magnetization
augmentation part 78.5230789 magnetization
Broyden mixing:
rms(total) = 0.22351E+03 rms(broyden)= 0.22351E+03
rms(prec ) = 0.22372E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1795
0.6275 0.6275 0.3533 0.3212 0.3212 0.1968 0.0763 0.0763 0.0408 0.0135
0.0098 0.0089 0.0089 0.0074 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186124.42592136
-Hartree energ DENC = -224687.87395486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.69398011
PAW double counting = 296274.68095591 -296329.72304536
entropy T*S EENTRO = 0.23223717
eigenvalues EBANDS = -14965.25759642
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2362.58597006 eV
energy without entropy = -2362.81820723 energy(sigma->0) = -2362.66338245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------