vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.04.22 22:43:21
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.25
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ru 04Feb2005
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ru 04Feb2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 13.98
optimisation between [QCUT,QGAM] = [ 10.21, 20.42] = [ 29.18,116.73] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 8 10.208 61.733 0.32E-03 0.51E-03 0.21E-06
2 8 10.208 59.886 0.33E-03 0.53E-03 0.22E-06
0 9 10.208 23.358 0.41E-03 0.22E-03 0.14E-06
0 9 10.208 11.320 0.34E-03 0.18E-03 0.11E-06
1 9 10.208 14.765 0.25E-03 0.44E-03 0.23E-06
1 9 10.208 8.283 0.19E-03 0.33E-03 0.18E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Ru 04Feb2005 :
energy of atom 2 EATOM= -454.8837
kinetic energy error for atom= 0.0033 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.226 0.323 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= 561
number of dos NEDOS = 301 number of ions NIONS = 217
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1794 max aug-charges IRDMAX= 8402
dimension x,y,z NGX = 84 NGY = 150 NGZ = 108
dimension x,y,z NGXF= 168 NGYF= 300 NGZF= 216
support grid NGXF= 168 NGYF= 300 NGZF= 216
ions per type = 208 9
NGX,Y,Z is equivalent to a cutoff of 8.21, 8.31, 8.16 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.43, 16.62, 16.32 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.72 48.92 35.88*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.660E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01101.07
Ionic Valenz
ZVAL = 4.00 8.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.25
virtual crystal weights
VCA = 1.00 1.00
NELECT = 904.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.45E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 51.71 348.92
Fermi-wavevector in a.u.,A,eV,Ry = 0.707077 1.336182 6.802339 0.499958
Thomas-Fermi vector in A = 1.793029
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 109
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.22573258 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 1060986. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24856. kBytes
fftplans : 128280. kBytes
grid : 259190. kBytes
one-center: 3374. kBytes
wavefun : 615286. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 97 NGZ = 71
(NGX =168 NGY =300 NGZ =216)
gives a total of 378785 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 904.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1706
Maximum index for augmentation-charges 2673 (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 : 1293
total energy-change (2. order) : 0.7688732E+04 (-0.2950485E+05)
number of electron 904.0000000 magnetization
augmentation part 904.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -217966.18206028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2444.44755685
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = 0.01352849
eigenvalues EBANDS = -4008.78545765
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7688.73171661 eV
energy without entropy = 7688.71818811 energy(sigma->0) = 7688.72720711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.8127339E+04 (-0.7707441E+04)
number of electron 904.0000000 magnetization
augmentation part 904.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -217966.18206028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2444.44755685
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = 0.00369141
eigenvalues EBANDS = -12136.11492099
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.60758381 eV
energy without entropy = -438.61127523 energy(sigma->0) = -438.60881428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1371
total energy-change (2. order) :-0.1614754E+04 (-0.1584155E+04)
number of electron 904.0000000 magnetization
augmentation part 904.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -217966.18206028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2444.44755685
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = 0.09100091
eigenvalues EBANDS = -13750.95646931
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2053.36182264 eV
energy without entropy = -2053.45282354 energy(sigma->0) = -2053.39215627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) :-0.7367947E+02 (-0.7202692E+02)
number of electron 904.0000000 magnetization
augmentation part 904.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -217966.18206028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2444.44755685
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = -0.07583802
eigenvalues EBANDS = -13824.46910501
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2127.04129726 eV
energy without entropy = -2126.96545924 energy(sigma->0) = -2127.01601792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1497
total energy-change (2. order) :-0.2275433E+01 (-0.2229745E+01)
number of electron 903.9999455 magnetization
augmentation part 38.9258896 magnetization
Broyden mixing:
rms(total) = 0.79632E+01 rms(broyden)= 0.79615E+01
rms(prec ) = 0.90555E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -217966.18206028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2444.44755685
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = -0.07895639
eigenvalues EBANDS = -13826.74141968
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2129.31673030 eV
energy without entropy = -2129.23777391 energy(sigma->0) = -2129.29041150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.3407970E+03 (-0.5562812E+02)
number of electron 903.9999442 magnetization
augmentation part 61.3464505 magnetization
Broyden mixing:
rms(total) = 0.17563E+02 rms(broyden)= 0.17561E+02
rms(prec ) = 0.19497E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0897
0.0897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -220682.37004442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2501.32208063
PAW double counting = 46605.70037628 -46306.82853746
entropy T*S EENTRO = -0.12677077
eigenvalues EBANDS = -11486.85604846
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2470.11377002 eV
energy without entropy = -2469.98699925 energy(sigma->0) = -2470.07151309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.3096517E+03 (-0.1197749E+02)
number of electron 903.9999448 magnetization
augmentation part 60.1078831 magnetization
Broyden mixing:
rms(total) = 0.10159E+02 rms(broyden)= 0.10159E+02
rms(prec ) = 0.11750E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5297
0.5297 0.5297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -220173.17932387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2503.90483791
PAW double counting = 49686.78611694 -49394.69821257
entropy T*S EENTRO = -0.07699078
eigenvalues EBANDS = -11682.24365431
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2160.46205249 eV
energy without entropy = -2160.38506171 energy(sigma->0) = -2160.43638890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1257
total energy-change (2. order) : 0.1297367E+03 (-0.2713680E+02)
number of electron 903.9999465 magnetization
augmentation part 36.5035945 magnetization
Broyden mixing:
rms(total) = 0.52836E+01 rms(broyden)= 0.52809E+01
rms(prec ) = 0.68762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8060
1.6893 0.3643 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -219937.77442745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2519.81480893
PAW double counting = 60595.37178780 -60306.19118866
entropy T*S EENTRO = -0.07314383
eigenvalues EBANDS = -11800.91838003
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2030.72536906 eV
energy without entropy = -2030.65222523 energy(sigma->0) = -2030.70098778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) : 0.1550624E+02 (-0.1323968E+02)
number of electron 903.9999474 magnetization
augmentation part 43.9517826 magnetization
Broyden mixing:
rms(total) = 0.51214E+01 rms(broyden)= 0.51212E+01
rms(prec ) = 0.57080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8031
2.1995 0.3696 0.3696 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -220809.85018164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2548.03174818
PAW double counting = 78324.07839523 -78044.96766434
entropy T*S EENTRO = 0.08961854
eigenvalues EBANDS = -10931.64622197
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2015.21913182 eV
energy without entropy = -2015.30875036 energy(sigma->0) = -2015.24900466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) : 0.4672603E+02 (-0.7012805E+01)
number of electron 903.9999471 magnetization
augmentation part 42.7825147 magnetization
Broyden mixing:
rms(total) = 0.31060E+01 rms(broyden)= 0.31058E+01
rms(prec ) = 0.34099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
2.2031 0.3852 0.3852 0.3052 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221189.92443679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2562.32180136
PAW double counting = 89403.20061047 -89129.62357057
entropy T*S EENTRO = -0.11277188
eigenvalues EBANDS = -10513.39990474
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.49309797 eV
energy without entropy = -1968.38032610 energy(sigma->0) = -1968.45550735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1299
total energy-change (2. order) : 0.4987305E+01 (-0.2385778E+01)
number of electron 903.9999475 magnetization
augmentation part 43.8256935 magnetization
Broyden mixing:
rms(total) = 0.24538E+01 rms(broyden)= 0.24538E+01
rms(prec ) = 0.25875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6481
2.1441 0.5376 0.3976 0.3976 0.2060 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221151.62053437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2561.97440570
PAW double counting = 89979.30426403 -89705.67927264
entropy T*S EENTRO = -0.05242735
eigenvalues EBANDS = -10546.47740301
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1963.50579346 eV
energy without entropy = -1963.45336611 energy(sigma->0) = -1963.48831768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) : 0.2736813E+01 (-0.7564235E+00)
number of electron 903.9999470 magnetization
augmentation part 44.1731984 magnetization
Broyden mixing:
rms(total) = 0.21282E+01 rms(broyden)= 0.21282E+01
rms(prec ) = 0.22073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6188
2.1129 0.5393 0.5393 0.3382 0.3382 0.3000 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221092.24197551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2560.74991498
PAW double counting = 90151.95945435 -89877.68466090
entropy T*S EENTRO = -0.12503171
eigenvalues EBANDS = -10602.47185551
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.76898012 eV
energy without entropy = -1960.64394841 energy(sigma->0) = -1960.72730288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) : 0.1169254E+00 (-0.1011583E+01)
number of electron 903.9999475 magnetization
augmentation part 44.8520138 magnetization
Broyden mixing:
rms(total) = 0.19085E+01 rms(broyden)= 0.19085E+01
rms(prec ) = 0.19700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7060
2.0363 1.1243 1.1243 0.3713 0.3713 0.2343 0.2343 0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221075.40917822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2560.59920104
PAW double counting = 90607.94411440 -90333.21748439
entropy T*S EENTRO = 0.04065913
eigenvalues EBANDS = -10619.65454085
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.65205471 eV
energy without entropy = -1960.69271384 energy(sigma->0) = -1960.66560775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.3185354E+00 (-0.1364700E+01)
number of electron 903.9999479 magnetization
augmentation part 46.0173968 magnetization
Broyden mixing:
rms(total) = 0.18393E+01 rms(broyden)= 0.18393E+01
rms(prec ) = 0.20264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
1.9809 1.2142 1.2142 0.3760 0.3760 0.2762 0.2762 0.2148 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221107.84881612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2562.04380356
PAW double counting = 92822.15473830 -92546.45899268
entropy T*S EENTRO = 0.00891395
eigenvalues EBANDS = -10589.91541126
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.97059008 eV
energy without entropy = -1960.97950402 energy(sigma->0) = -1960.97356139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.2867316E+00 (-0.8102525E+00)
number of electron 903.9999466 magnetization
augmentation part 46.6534938 magnetization
Broyden mixing:
rms(total) = 0.17292E+01 rms(broyden)= 0.17291E+01
rms(prec ) = 0.19534E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6833
1.9408 1.9408 0.8440 0.5847 0.3767 0.3767 0.2729 0.2274 0.1531 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221138.19061402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2562.56842706
PAW double counting = 93308.02903527 -93032.05429418
entropy T*S EENTRO = -0.09869973
eigenvalues EBANDS = -10560.55635030
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1961.25732173 eV
energy without entropy = -1961.15862199 energy(sigma->0) = -1961.22442181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) : 0.6359745E+00 (-0.5157494E+00)
number of electron 903.9999482 magnetization
augmentation part 47.5357024 magnetization
Broyden mixing:
rms(total) = 0.14838E+01 rms(broyden)= 0.14837E+01
rms(prec ) = 0.17304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6501
1.9433 1.9433 0.7768 0.7768 0.3724 0.3724 0.2805 0.2170 0.2170 0.1445
0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221207.23665497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2563.69999474
PAW double counting = 94206.71143239 -93930.18495203
entropy T*S EENTRO = 0.00822900
eigenvalues EBANDS = -10492.66457052
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.62134722 eV
energy without entropy = -1960.62957622 energy(sigma->0) = -1960.62409022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.7879901E+00 (-0.4924349E+00)
number of electron 903.9999470 magnetization
augmentation part 47.4770378 magnetization
Broyden mixing:
rms(total) = 0.11193E+01 rms(broyden)= 0.11192E+01
rms(prec ) = 0.13124E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6496
2.0149 2.0149 0.8208 0.8208 0.4840 0.3687 0.3687 0.2383 0.2383 0.1795
0.1470 0.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221230.93844565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.04046865
PAW double counting = 94325.80892858 -94049.06823410
entropy T*S EENTRO = -0.08518996
eigenvalues EBANDS = -10468.63605881
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.83335712 eV
energy without entropy = -1959.74816716 energy(sigma->0) = -1959.80496047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) : 0.3631422E+00 (-0.1367374E+00)
number of electron 903.9999473 magnetization
augmentation part 47.3209291 magnetization
Broyden mixing:
rms(total) = 0.92887E+00 rms(broyden)= 0.92885E+00
rms(prec ) = 0.11280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
2.1100 2.1100 0.8973 0.8973 0.7273 0.3751 0.3751 0.2505 0.2505 0.2379
0.1644 0.1451 0.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221269.12193331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.50935831
PAW double counting = 94405.09310291 -94127.73127119
entropy T*S EENTRO = -0.01160135
eigenvalues EBANDS = -10431.25304447
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.47021491 eV
energy without entropy = -1959.45861356 energy(sigma->0) = -1959.46634779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) : 0.3413389E+00 (-0.1568397E+00)
number of electron 903.9999473 magnetization
augmentation part 46.5966607 magnetization
Broyden mixing:
rms(total) = 0.78088E+00 rms(broyden)= 0.78084E+00
rms(prec ) = 0.92098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6813
2.3080 2.3080 0.9579 0.9579 0.7374 0.3772 0.3772 0.3882 0.3008 0.2112
0.2112 0.1600 0.1444 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221313.20253935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.14709917
PAW double counting = 94509.10194384 -94231.00266478
entropy T*S EENTRO = -0.11675185
eigenvalues EBANDS = -10388.10113724
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.12887604 eV
energy without entropy = -1959.01212419 energy(sigma->0) = -1959.08995876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) : 0.2566943E+00 (-0.4906699E-01)
number of electron 903.9999474 magnetization
augmentation part 46.5026466 magnetization
Broyden mixing:
rms(total) = 0.63892E+00 rms(broyden)= 0.63890E+00
rms(prec ) = 0.77042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
2.3219 2.3219 0.9834 0.9834 0.7945 0.3770 0.3770 0.3779 0.3779 0.2267
0.2267 0.2005 0.1560 0.1421 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221351.27658602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.75760706
PAW double counting = 94743.52543574 -94464.79412257
entropy T*S EENTRO = -0.08460419
eigenvalues EBANDS = -10351.04508595
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.87218175 eV
energy without entropy = -1958.78757756 energy(sigma->0) = -1958.84398036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1942596E+00 (-0.3854195E-01)
number of electron 903.9999473 magnetization
augmentation part 46.2692714 magnetization
Broyden mixing:
rms(total) = 0.49452E+00 rms(broyden)= 0.49450E+00
rms(prec ) = 0.58331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6611
2.2891 2.2891 1.1469 0.9449 0.9449 0.4826 0.4826 0.3728 0.3728 0.2505
0.2213 0.2213 0.1720 0.1482 0.1395 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221373.32884943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.08422210
PAW double counting = 94814.01079157 -94534.99900541
entropy T*S EENTRO = -0.11490813
eigenvalues EBANDS = -10329.37534698
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.67792210 eV
energy without entropy = -1958.56301397 energy(sigma->0) = -1958.63961939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) : 0.6449751E-01 (-0.9075950E-02)
number of electron 903.9999473 magnetization
augmentation part 46.2767815 magnetization
Broyden mixing:
rms(total) = 0.42782E+00 rms(broyden)= 0.42782E+00
rms(prec ) = 0.52276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
2.2615 2.2615 1.2521 0.9911 0.9911 0.5016 0.5016 0.3731 0.3731 0.2893
0.2893 0.2113 0.2113 0.1709 0.0984 0.1485 0.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221386.71772842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.24783462
PAW double counting = 94803.51074975 -94524.37081596
entropy T*S EENTRO = -0.11292321
eigenvalues EBANDS = -10316.21571554
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.61342459 eV
energy without entropy = -1958.50050138 energy(sigma->0) = -1958.57578352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) : 0.3200434E-01 (-0.2997276E-02)
number of electron 903.9999473 magnetization
augmentation part 46.2245640 magnetization
Broyden mixing:
rms(total) = 0.40099E+00 rms(broyden)= 0.40099E+00
rms(prec ) = 0.49050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6767
2.2546 2.2546 1.2433 1.2433 1.2939 0.5961 0.5961 0.3760 0.3760 0.4166
0.3107 0.2224 0.2224 0.2205 0.0984 0.1687 0.1392 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221396.73109757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.36682321
PAW double counting = 94794.03112321 -94514.78171923
entropy T*S EENTRO = -0.11187848
eigenvalues EBANDS = -10306.39984557
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.58142025 eV
energy without entropy = -1958.46954177 energy(sigma->0) = -1958.54412742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) : 0.5440872E-01 (-0.1346033E-02)
number of electron 903.9999473 magnetization
augmentation part 46.0994568 magnetization
Broyden mixing:
rms(total) = 0.33439E+00 rms(broyden)= 0.33439E+00
rms(prec ) = 0.41303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7450
2.3947 2.3947 1.7036 1.7036 1.1671 0.8081 0.8081 0.4611 0.4611 0.3750
0.3750 0.2597 0.2597 0.2146 0.2146 0.0984 0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221421.83401657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.64568167
PAW double counting = 94765.90737661 -94486.31675832
entropy T*S EENTRO = -0.10987308
eigenvalues EBANDS = -10281.86459601
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.52701153 eV
energy without entropy = -1958.41713845 energy(sigma->0) = -1958.49038717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) : 0.1053469E+00 (-0.4711373E-02)
number of electron 903.9999473 magnetization
augmentation part 45.7522777 magnetization
Broyden mixing:
rms(total) = 0.20525E+00 rms(broyden)= 0.20524E+00
rms(prec ) = 0.24641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7804
2.3318 2.3318 2.1268 2.1268 1.0252 0.9467 0.9467 0.5057 0.5057 0.5046
0.3750 0.3750 0.2758 0.2441 0.2156 0.2156 0.0984 0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221480.60301956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.29897848
PAW double counting = 94744.16753184 -94463.76795068
entropy T*S EENTRO = -0.07885028
eigenvalues EBANDS = -10224.48352864
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42166466 eV
energy without entropy = -1958.34281439 energy(sigma->0) = -1958.39538124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) : 0.2156449E-01 (-0.2489010E-02)
number of electron 903.9999473 magnetization
augmentation part 45.6548353 magnetization
Broyden mixing:
rms(total) = 0.14186E+00 rms(broyden)= 0.14186E+00
rms(prec ) = 0.17049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8302
2.7002 2.7002 2.2048 2.2048 1.0969 1.0247 1.0247 0.6273 0.6273 0.4844
0.4844 0.3750 0.3750 0.2733 0.2463 0.2154 0.2154 0.0984 0.1692 0.1392
0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221500.96739685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.48779222
PAW double counting = 94760.42396432 -94479.82387319
entropy T*S EENTRO = -0.05886547
eigenvalues EBANDS = -10204.50689539
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.40010017 eV
energy without entropy = -1958.34123471 energy(sigma->0) = -1958.38047835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1155
total energy-change (2. order) : 0.4684605E-02 (-0.2021548E-02)
number of electron 903.9999473 magnetization
augmentation part 45.5322121 magnetization
Broyden mixing:
rms(total) = 0.90305E-01 rms(broyden)= 0.90300E-01
rms(prec ) = 0.10694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8771
3.0282 3.0282 2.1979 2.1979 1.1772 1.1772 0.9816 0.8674 0.8674 0.5359
0.4910 0.4910 0.3750 0.3750 0.2738 0.2459 0.2154 0.2154 0.0984 0.1692
0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221535.55938028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.77755687
PAW double counting = 94729.36058126 -94448.44421293
entropy T*S EENTRO = -0.03379704
eigenvalues EBANDS = -10170.54133762
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.39541557 eV
energy without entropy = -1958.36161853 energy(sigma->0) = -1958.38414989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1209
total energy-change (2. order) :-0.9782478E-02 (-0.2447796E-02)
number of electron 903.9999473 magnetization
augmentation part 45.4256310 magnetization
Broyden mixing:
rms(total) = 0.66293E-01 rms(broyden)= 0.66288E-01
rms(prec ) = 0.71474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8825
3.1460 3.1460 2.2839 2.2839 1.2049 1.2049 0.9939 0.9163 0.9163 0.5006
0.5006 0.5209 0.3750 0.3750 0.4243 0.2737 0.2460 0.2154 0.2154 0.0984
0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221564.51627242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.05676259
PAW double counting = 94719.87629788 -94438.67084513
entropy T*S EENTRO = -0.00435733
eigenvalues EBANDS = -10142.19195781
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.40519805 eV
energy without entropy = -1958.40084071 energy(sigma->0) = -1958.40374560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.4035811E-02 (-0.3069236E-03)
number of electron 903.9999473 magnetization
augmentation part 45.4098862 magnetization
Broyden mixing:
rms(total) = 0.45150E-01 rms(broyden)= 0.45149E-01
rms(prec ) = 0.48223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9207
3.4944 3.4944 2.2808 2.2808 1.3227 1.3227 1.0081 0.9509 0.9509 0.6388
0.6388 0.3750 0.3750 0.4896 0.4896 0.4778 0.2738 0.2459 0.2154 0.2154
0.0984 0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221566.85466560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.06775810
PAW double counting = 94718.76585834 -94437.56651998
entropy T*S EENTRO = 0.00789820
eigenvalues EBANDS = -10139.87473710
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.40923386 eV
energy without entropy = -1958.41713206 energy(sigma->0) = -1958.41186659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) :-0.1094920E-01 ( 0.5968743E-05)
number of electron 903.9999473 magnetization
augmentation part 45.4132154 magnetization
Broyden mixing:
rms(total) = 0.35289E-01 rms(broyden)= 0.35288E-01
rms(prec ) = 0.37638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9619
3.6000 3.6000 2.5206 2.5206 1.5351 1.5351 1.0451 1.0451 0.8555 0.6942
0.6942 0.6918 0.3750 0.3750 0.4941 0.4941 0.4665 0.2738 0.2459 0.2154
0.2154 0.0984 0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221572.33765660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.11466212
PAW double counting = 94708.75929304 -94427.55680144
entropy T*S EENTRO = 0.02274303
eigenvalues EBANDS = -10134.46759739
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42018306 eV
energy without entropy = -1958.44292608 energy(sigma->0) = -1958.42776407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3846564E-02 (-0.4334826E-04)
number of electron 903.9999473 magnetization
augmentation part 45.4391788 magnetization
Broyden mixing:
rms(total) = 0.35437E-01 rms(broyden)= 0.35436E-01
rms(prec ) = 0.40784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
3.4095 3.4095 2.7952 2.7952 1.6377 1.6377 1.0689 1.0689 0.8416 0.6557
0.6557 0.6511 0.6511 0.3750 0.3750 0.4948 0.4948 0.4628 0.2738 0.2459
0.2154 0.2154 0.0984 0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221573.32873413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.14853227
PAW double counting = 94704.55098847 -94423.35263138
entropy T*S EENTRO = 0.02685004
eigenvalues EBANDS = -10133.51420908
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42402962 eV
energy without entropy = -1958.45087966 energy(sigma->0) = -1958.43297964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) : 0.2509125E-02 (-0.2427119E-04)
number of electron 903.9999473 magnetization
augmentation part 45.4523005 magnetization
Broyden mixing:
rms(total) = 0.37832E-01 rms(broyden)= 0.37831E-01
rms(prec ) = 0.45847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9291
3.3898 3.3898 2.8036 2.8036 1.6324 1.6324 1.0692 1.0692 0.8387 0.6704
0.6704 0.6531 0.6531 0.3750 0.3750 0.4946 0.4946 0.4635 0.2738 0.2459
0.2154 0.2154 0.0984 0.1692 0.1482 0.1392 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221570.12814149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.14288990
PAW double counting = 94701.37856991 -94420.19127967
entropy T*S EENTRO = 0.02370332
eigenvalues EBANDS = -10136.69243666
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42152050 eV
energy without entropy = -1958.44522382 energy(sigma->0) = -1958.42942161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1047
total energy-change (2. order) :-0.3593651E-02 (-0.1943802E-04)
number of electron 903.9999473 magnetization
augmentation part 45.4389499 magnetization
Broyden mixing:
rms(total) = 0.35917E-01 rms(broyden)= 0.35917E-01
rms(prec ) = 0.41207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
3.7427 3.7427 2.7264 2.5787 2.5787 1.5728 1.5728 1.1114 1.1114 0.7883
0.7883 0.8011 0.8011 0.6422 0.6422 0.3750 0.3750 0.4942 0.4942 0.4635
0.2738 0.2459 0.2154 0.2154 0.0984 0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221574.80867052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.16154361
PAW double counting = 94704.54732360 -94423.34807552
entropy T*S EENTRO = 0.02681910
eigenvalues EBANDS = -10132.04922860
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42511415 eV
energy without entropy = -1958.45193325 energy(sigma->0) = -1958.43405385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.6013603E-02 ( 0.1787352E-02)
number of electron 903.9999473 magnetization
augmentation part 45.4079363 magnetization
Broyden mixing:
rms(total) = 0.30532E-01 rms(broyden)= 0.30530E-01
rms(prec ) = 0.32279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
6.1049 4.1281 3.0350 3.0350 2.6965 1.5520 1.5520 1.1923 1.1923 0.9338
0.9338 0.7781 0.7781 0.7113 0.6727 0.6727 0.3750 0.3750 0.4941 0.4941
0.4639 0.2738 0.2459 0.2154 0.2154 0.0984 0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221591.56465738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.21576386
PAW double counting = 94705.66989000 -94424.47199940
entropy T*S EENTRO = 0.00698394
eigenvalues EBANDS = -10115.33228295
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.43112775 eV
energy without entropy = -1958.43811170 energy(sigma->0) = -1958.43345574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2883768E-01 (-0.6340887E-02)
number of electron 903.9999473 magnetization
augmentation part 45.6129951 magnetization
Broyden mixing:
rms(total) = 0.10656E+00 rms(broyden)= 0.10655E+00
rms(prec ) = 0.13900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0780
5.4462 3.3995 2.6793 2.6793 2.6107 2.0326 1.3197 1.3197 1.0842 1.0842
0.8899 0.8085 0.8085 0.4190 0.7374 0.6566 0.6566 0.3750 0.3750 0.4942
0.4942 0.4641 0.2738 0.2459 0.2154 0.2154 0.0984 0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221611.79966209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.29127707
PAW double counting = 94708.28986056 -94427.10727584
entropy T*S EENTRO = -0.07212343
eigenvalues EBANDS = -10095.10721587
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.45996543 eV
energy without entropy = -1958.38784200 energy(sigma->0) = -1958.43592428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) : 0.2109170E-01 (-0.1257243E-01)
number of electron 903.9999473 magnetization
augmentation part 45.4134376 magnetization
Broyden mixing:
rms(total) = 0.31747E-01 rms(broyden)= 0.31723E-01
rms(prec ) = 0.34040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
5.9766 2.9458 2.9613 2.9613 2.4825 1.6943 1.3689 1.3689 1.3644 1.0543
1.0543 0.5741 0.7832 0.7832 0.7158 0.7158 0.6101 0.6101 0.3750 0.3750
0.4943 0.4943 0.4639 0.2738 0.2459 0.2154 0.2154 0.0984 0.1692 0.1392
0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221600.55699484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.28223107
PAW double counting = 94697.18338247 -94416.01013840
entropy T*S EENTRO = 0.00626010
eigenvalues EBANDS = -10106.38878832
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.43887373 eV
energy without entropy = -1958.44513383 energy(sigma->0) = -1958.44096043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) :-0.1767456E-02 (-0.2092091E-04)
number of electron 903.9999473 magnetization
augmentation part 45.4165099 magnetization
Broyden mixing:
rms(total) = 0.23918E-01 rms(broyden)= 0.23917E-01
rms(prec ) = 0.25597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0900
6.0804 3.1119 3.1119 2.7406 2.2973 1.9270 1.4908 1.4908 1.2895 1.0759
1.0759 0.6358 0.7830 0.7830 0.7331 0.7331 0.6320 0.6320 0.3750 0.3750
0.4943 0.4943 0.5471 0.4637 0.2738 0.2459 0.2154 0.2154 0.0984 0.1692
0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221597.16812581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.27538914
PAW double counting = 94694.20950337 -94413.06452474
entropy T*S EENTRO = 0.01648216
eigenvalues EBANDS = -10109.75453949
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.44064119 eV
energy without entropy = -1958.45712335 energy(sigma->0) = -1958.44613524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.4243715E-03 (-0.7018889E-05)
number of electron 903.9999473 magnetization
augmentation part 45.4302178 magnetization
Broyden mixing:
rms(total) = 0.20539E-01 rms(broyden)= 0.20539E-01
rms(prec ) = 0.23074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
6.1826 3.4661 3.4661 2.2802 2.2379 2.2379 1.6915 1.6915 1.1189 1.1189
0.6880 1.1066 0.8671 0.8671 0.7539 0.7539 0.7031 0.7031 0.3750 0.3750
0.5950 0.5950 0.4943 0.4943 0.4640 0.2738 0.2459 0.2154 0.2154 0.0984
0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221592.88642323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.26494605
PAW double counting = 94696.03751168 -94414.91868711
entropy T*S EENTRO = 0.02373671
eigenvalues EBANDS = -10114.00732383
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.44106556 eV
energy without entropy = -1958.46480227 energy(sigma->0) = -1958.44897780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) : 0.3544349E-02 (-0.4639688E-04)
number of electron 903.9999473 magnetization
augmentation part 45.4670158 magnetization
Broyden mixing:
rms(total) = 0.26945E-01 rms(broyden)= 0.26943E-01
rms(prec ) = 0.35600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
6.6747 3.7341 3.7341 2.0421 2.7816 1.9418 1.9418 1.9265 0.7081 1.1509
1.1509 1.1048 1.1048 0.8416 0.8416 0.8800 0.8800 0.6738 0.6738 0.3750
0.3750 0.5980 0.5980 0.4943 0.4943 0.4638 0.2738 0.2459 0.2154 0.2154
0.0984 0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221584.17740831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.23791614
PAW double counting = 94694.96426781 -94413.88783419
entropy T*S EENTRO = 0.02626580
eigenvalues EBANDS = -10122.64590264
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.43752121 eV
energy without entropy = -1958.46378701 energy(sigma->0) = -1958.44627648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1047
total energy-change (2. order) : 0.6369979E-02 (-0.3877076E-04)
number of electron 903.9999473 magnetization
augmentation part 45.4808483 magnetization
Broyden mixing:
rms(total) = 0.29548E-01 rms(broyden)= 0.29548E-01
rms(prec ) = 0.40768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
7.1054 3.7749 3.7749 2.6254 2.6254 1.9770 1.8336 1.8336 1.2177 1.2177
1.1344 1.1344 0.7122 0.8534 0.8534 0.7937 0.7937 0.6999 0.6999 0.6296
0.6296 0.3750 0.3750 0.4943 0.4943 0.4639 0.5136 0.2738 0.2459 0.2154
0.2154 0.0984 0.1692 0.1482 0.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221577.42534323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.21631819
PAW double counting = 94693.95048883 -94412.89911284
entropy T*S EENTRO = 0.01671030
eigenvalues EBANDS = -10129.33538666
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.43115123 eV
energy without entropy = -1958.44786153 energy(sigma->0) = -1958.43672133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.2968802E-02 (-0.7067716E-05)
number of electron 903.9999473 magnetization
augmentation part 45.4750414 magnetization
Broyden mixing:
rms(total) = 0.27535E-01 rms(broyden)= 0.27535E-01
rms(prec ) = 0.37795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1436
7.1120 3.7583 3.7583 2.6386 2.6386 1.9727 1.8284 1.8284 1.2150 1.2150
1.1344 1.1344 0.7125 0.8573 0.8573 0.7867 0.7867 0.6938 0.6938 0.6267
0.6267 0.3750 0.3750 0.4943 0.4943 0.4640 0.4893 0.2738 0.2459 0.2154
0.2154 0.1692 0.1482 0.1392 0.0984 0.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221574.65216520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.21067512
PAW double counting = 94694.48999448 -94413.43695258
entropy T*S EENTRO = 0.00826297
eigenvalues EBANDS = -10132.09317139
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42818243 eV
energy without entropy = -1958.43644540 energy(sigma->0) = -1958.43093675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) :-0.4316926E-03 (-0.3731619E-06)
number of electron 903.9999473 magnetization
augmentation part 45.4762187 magnetization
Broyden mixing:
rms(total) = 0.28156E-01 rms(broyden)= 0.28156E-01
rms(prec ) = 0.38594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
7.1609 3.7913 3.7913 1.9900 2.6461 2.6461 1.8025 1.8025 0.7241 0.7241
1.2826 1.2826 1.1293 1.1293 0.8743 0.8743 0.7413 0.7413 0.7451 0.7451
0.3750 0.3750 0.6420 0.6420 0.5894 0.5894 0.4943 0.4943 0.4638 0.2738
0.2459 0.2154 0.2154 0.0984 0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221575.11854803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.21228556
PAW double counting = 94694.62660030 -94413.57254361
entropy T*S EENTRO = 0.00965913
eigenvalues EBANDS = -10131.63124165
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42861412 eV
energy without entropy = -1958.43827325 energy(sigma->0) = -1958.43183383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1741841E-03 (-0.1240813E-06)
number of electron 903.9999473 magnetization
augmentation part 45.4764570 magnetization
Broyden mixing:
rms(total) = 0.28324E-01 rms(broyden)= 0.28324E-01
rms(prec ) = 0.38820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
7.0790 3.7635 3.7635 2.6403 2.6403 1.9150 1.8271 1.8271 1.5870 1.5870
1.2729 1.2729 1.1349 1.1349 0.7149 0.8686 0.8686 0.7950 0.7950 0.7104
0.7104 0.6782 0.6782 0.3750 0.3750 0.5916 0.5916 0.4943 0.4943 0.4639
0.2738 0.2459 0.2154 0.2154 0.0984 0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221575.30904476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.21251651
PAW double counting = 94694.81591395 -94413.76151433
entropy T*S EENTRO = 0.01012680
eigenvalues EBANDS = -10131.44196066
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42878831 eV
energy without entropy = -1958.43891511 energy(sigma->0) = -1958.43216391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) : 0.5594439E-02 (-0.6729137E-03)
number of electron 903.9999473 magnetization
augmentation part 45.4245526 magnetization
Broyden mixing:
rms(total) = 0.55237E-02 rms(broyden)= 0.55086E-02
rms(prec ) = 0.71621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
7.1263 3.7598 3.7598 1.9185 2.7257 2.5757 1.4349 1.4349 1.8272 1.8272
0.7148 1.3008 1.3008 1.1344 1.1344 0.2388 0.8720 0.8720 0.8000 0.8000
0.3750 0.3750 0.7087 0.7087 0.6812 0.6812 0.4943 0.4943 0.5910 0.5910
0.4639 0.2738 0.2459 0.2154 0.2154 0.0984 0.1692 0.1392 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221566.50768167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.19106745
PAW double counting = 94693.23500809 -94412.18083312
entropy T*S EENTRO = -0.02680070
eigenvalues EBANDS = -10140.17912809
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42319387 eV
energy without entropy = -1958.39639317 energy(sigma->0) = -1958.41426030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1595052E-04 (-0.3161014E-05)
number of electron 903.9999473 magnetization
augmentation part 45.4255588 magnetization
Broyden mixing:
rms(total) = 0.62695E-02 rms(broyden)= 0.62690E-02
rms(prec ) = 0.79832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
7.0924 3.7279 3.7279 2.8008 1.9136 2.4858 1.6758 1.6758 1.8294 1.8294
1.2907 1.2907 1.1362 1.1362 0.7149 0.8739 0.8739 0.8032 0.8032 0.7197
0.7197 0.6941 0.6941 0.3750 0.3750 0.5902 0.5902 0.4943 0.4943 0.4639
0.1399 0.1399 0.2738 0.2459 0.2154 0.2154 0.1692 0.1482 0.1392 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221566.51294395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.19102499
PAW double counting = 94693.22944986 -94412.17407327
entropy T*S EENTRO = -0.02659828
eigenvalues EBANDS = -10140.17524335
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42320982 eV
energy without entropy = -1958.39661154 energy(sigma->0) = -1958.41434373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.1295396E-04 (-0.5732367E-06)
number of electron 903.9999473 magnetization
augmentation part 45.4228505 magnetization
Broyden mixing:
rms(total) = 0.52501E-02 rms(broyden)= 0.52500E-02
rms(prec ) = 0.63898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
7.0911 3.9043 3.9043 2.5830 2.5830 1.9109 2.0529 2.0529 1.8551 1.8551
1.2098 1.2098 1.1310 1.1310 0.7149 0.8304 0.8304 0.8149 0.8149 0.8246
0.8246 0.6372 0.6372 0.6139 0.5982 0.5982 0.4943 0.4943 0.3750 0.3750
0.4639 0.3785 0.3785 0.2738 0.2459 0.2154 0.2154 0.0984 0.1692 0.1482
0.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221566.00934307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.18855338
PAW double counting = 94693.43936728 -94412.38545717
entropy T*S EENTRO = -0.02841712
eigenvalues EBANDS = -10140.67307435
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42319686 eV
energy without entropy = -1958.39477975 energy(sigma->0) = -1958.41372449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.2680196E-03 (-0.3088592E-05)
number of electron 903.9999473 magnetization
augmentation part 45.4316220 magnetization
Broyden mixing:
rms(total) = 0.99590E-02 rms(broyden)= 0.99588E-02
rms(prec ) = 0.12230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
7.2077 4.7716 3.0798 3.0798 2.6351 2.6351 1.9075 2.3562 1.8898 1.8898
1.2701 1.2701 0.7149 1.1373 1.1373 1.0934 1.0934 0.8207 0.8207 0.8353
0.8353 0.7388 0.7388 0.6898 0.6898 0.3750 0.3750 0.5900 0.5900 0.4943
0.4943 0.4639 0.2738 0.2459 0.2154 0.2154 0.0984 0.1692 0.1392 0.1482
0.3142 0.3142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221566.53128092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.18636498
PAW double counting = 94694.08727477 -94413.03363364
entropy T*S EENTRO = -0.02431556
eigenvalues EBANDS = -10140.15304869
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42346488 eV
energy without entropy = -1958.39914932 energy(sigma->0) = -1958.41535970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.2113417E-03 (-0.5891900E-05)
number of electron 903.9999473 magnetization
augmentation part 45.4311967 magnetization
Broyden mixing:
rms(total) = 0.13207E-01 rms(broyden)= 0.13207E-01
rms(prec ) = 0.15049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
7.3930 3.9282 3.9282 3.4795 2.7486 2.7486 1.9072 2.3974 1.8990 1.8990
1.8546 1.8546 0.7149 1.1383 1.1383 1.0758 1.0758 1.0120 1.0120 0.8057
0.8057 0.8108 0.8108 0.6699 0.6699 0.6900 0.3750 0.3750 0.5935 0.5935
0.4943 0.4943 0.4639 0.2738 0.2459 0.2154 0.2154 0.0984 0.1692 0.1392
0.1482 0.3141 0.3141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221566.02286734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.17820905
PAW double counting = 94694.36578766 -94413.31133371
entropy T*S EENTRO = -0.02517377
eigenvalues EBANDS = -10140.65347231
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42367623 eV
energy without entropy = -1958.39850246 energy(sigma->0) = -1958.41528497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3623130E-03 (-0.7020607E-05)
number of electron 903.9999473 magnetization
augmentation part 45.4356112 magnetization
Broyden mixing:
rms(total) = 0.19069E-01 rms(broyden)= 0.19069E-01
rms(prec ) = 0.21364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
7.9940 4.9576 3.2943 3.2943 3.1934 3.1934 1.9064 2.2418 2.2418 1.8363
1.8363 1.5103 1.5103 0.7149 1.1458 1.1458 0.9968 0.9968 0.8795 0.8795
0.8138 0.8138 0.7929 0.7929 0.7370 0.6765 0.6765 0.3750 0.3750 0.5914
0.5914 0.4943 0.4943 0.4639 0.2738 0.2459 0.2154 0.2154 0.0984 0.1692
0.1392 0.1482 0.3147 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221566.18114459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.17280633
PAW double counting = 94694.27131741 -94413.20782802
entropy T*S EENTRO = -0.02307639
eigenvalues EBANDS = -10140.50128746
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42403854 eV
energy without entropy = -1958.40096215 energy(sigma->0) = -1958.41634641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) : 0.2302867E-03 (-0.1957786E-05)
number of electron 903.9999473 magnetization
augmentation part 45.4218865 magnetization
Broyden mixing:
rms(total) = 0.15477E-01 rms(broyden)= 0.15477E-01
rms(prec ) = 0.16447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
8.2140 3.7767 3.7767 3.4702 2.2700 2.2700 2.6106 2.6106 1.8960 1.5491
1.5491 1.5675 1.5675 1.0705 1.0705 1.1506 0.1472 0.1472 0.4716 0.4716
0.0665 0.0981 0.1386 0.1499 0.1797 0.2239 0.2239 0.2553 0.8454 0.8454
0.8430 0.8430 0.4623 0.6784 0.6784 0.8570 0.7784 0.7784 0.6962 0.5514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221564.73158805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.16876154
PAW double counting = 94693.67884198 -94412.61496400
entropy T*S EENTRO = -0.03075648
eigenvalues EBANDS = -10141.93927742
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42380825 eV
energy without entropy = -1958.39305177 energy(sigma->0) = -1958.41355609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1546673E-03 (-0.1154145E-05)
number of electron 903.9999473 magnetization
augmentation part 45.4289921 magnetization
Broyden mixing:
rms(total) = 0.18759E-01 rms(broyden)= 0.18759E-01
rms(prec ) = 0.20335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
8.2112 4.6799 3.2373 3.2373 2.1987 2.1987 2.6272 2.5281 1.5789 1.5789
1.8288 1.8288 1.7795 1.1062 1.1062 1.1763 0.1571 0.1571 1.0356 0.9622
0.9622 0.8523 0.8523 0.0586 0.0964 0.1387 0.1495 0.1797 0.2230 0.2230
0.2563 0.5092 0.5092 0.7083 0.7083 0.4600 0.6701 0.6701 0.7116 0.6970
0.5633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221565.35905404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.16870909
PAW double counting = 94693.59703177 -94412.53134116
entropy T*S EENTRO = -0.02692014
eigenvalues EBANDS = -10141.31756262
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42396292 eV
energy without entropy = -1958.39704278 energy(sigma->0) = -1958.41498954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.7858212E-04 (-0.5107924E-06)
number of electron 903.9999473 magnetization
augmentation part 45.4224754 magnetization
Broyden mixing:
rms(total) = 0.16678E-01 rms(broyden)= 0.16678E-01
rms(prec ) = 0.17755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
8.1894 4.1978 3.8096 3.8096 2.2103 2.2103 2.6828 2.3741 2.3741 1.7353
1.7353 1.7531 1.7531 1.2489 1.0674 1.0674 0.1515 0.1515 0.9460 0.9460
0.8816 0.8816 0.8595 0.8595 0.7809 0.7809 0.4540 0.4540 0.0587 0.0994
0.1398 0.1500 0.1804 0.2178 0.2337 0.2572 0.6874 0.6874 0.7026 0.4676
0.5980 0.5486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221564.67744922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.16766853
PAW double counting = 94693.64546748 -94412.58006878
entropy T*S EENTRO = -0.03043762
eigenvalues EBANDS = -10141.99423891
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42388434 eV
energy without entropy = -1958.39344672 energy(sigma->0) = -1958.41373847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.1344793E-04 (-0.2005252E-06)
number of electron 903.9999473 magnetization
augmentation part 45.4199259 magnetization
Broyden mixing:
rms(total) = 0.15749E-01 rms(broyden)= 0.15749E-01
rms(prec ) = 0.16712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
8.2138 3.9772 3.9772 3.8416 2.2058 2.2058 2.7159 2.5966 1.9252 1.9252
2.2523 1.7178 1.7178 0.9814 0.9814 1.1750 1.0314 1.0314 0.9659 0.9659
0.1069 0.1069 0.5899 0.5899 0.0576 0.1009 0.1455 0.1481 0.1815 0.2150
0.2431 0.2561 0.8516 0.8516 0.7465 0.7465 0.4726 0.6775 0.6775 0.7397
0.7050 0.6191 0.5478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221564.45108782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.16801396
PAW double counting = 94693.65392479 -94412.58922111
entropy T*S EENTRO = -0.03175300
eigenvalues EBANDS = -10142.21892188
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42387089 eV
energy without entropy = -1958.39211789 energy(sigma->0) = -1958.41328656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) : 0.4361864E-05 (-0.2102761E-06)
number of electron 903.9999473 magnetization
augmentation part 45.4199259 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 191816.90385072
-Hartree energ DENC = -221564.52915834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.16928418
PAW double counting = 94693.59897965 -94412.53525207
entropy T*S EENTRO = -0.03143645
eigenvalues EBANDS = -10142.14145768
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.42386653 eV
energy without entropy = -1958.39243008 energy(sigma->0) = -1958.41338771
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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E-fermi : -2.4175 XC(G=0): -2.4932 alpha+bet : -2.0728
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.210 13.578 -0.000 0.000 0.000 0.000 -0.001 -0.000
13.578 18.055 -0.000 0.000 0.000 0.000 -0.001 -0.000
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total augmentation occupancy for first ion, spin component: 1
8.261 -3.686 0.001 0.151 -0.015 0.000 0.024 -0.002
-3.686 1.702 -0.001 -0.089 0.008 -0.000 -0.013 0.001
0.001 -0.001 1.820 -0.008 0.001 0.172 -0.001 0.000
0.151 -0.089 -0.008 1.220 0.029 -0.001 0.078 0.006
-0.015 0.008 0.001 0.029 1.835 0.000 0.006 0.173
0.000 -0.000 0.172 -0.001 0.000 0.018 -0.000 0.000
0.024 -0.013 -0.001 0.078 0.006 -0.000 0.005 0.001
-0.002 0.001 0.000 0.006 0.173 0.000 0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 385.75502 385.75502 385.75502
Ewald 217218.06518-65351.05785 39949.63321 -282.90253 -183.51720 278.52935
Hartree215156.71283-49483.99921 55887.20528 -191.44170 -144.34399 229.63905
E(xc) -3428.22289 -3486.32538 -3485.91854 0.52337 0.55498 -0.04836
Local ************104016.26216************ 465.74550 320.34361 -503.64970
n-local -679.23989 -635.28726 -640.28538 -5.66545 -3.32929 4.83668
augment 332.33427 330.54463 335.64589 3.93153 2.75466 -2.90059
Kinetic 13417.70306 14209.54032 14250.27576 8.13920 3.01245 -4.32188
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 63.3643647 -14.5675743 -32.3013726 -1.6700842 -4.5247730 2.0845358
in kB 9.0482129 -2.0801994 -4.6125247 -0.2384823 -0.6461220 0.2976645
external PRESSURE = 0.7851629 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.310E+00 0.878E+01 0.320E+03 0.292E+00 -.878E+01 -.321E+03 0.278E-01 -.444E-03 0.216E+00 -.331E-02 -.154E-02 0.663E-03
-.937E+00 -.451E+01 -.320E+03 0.925E+00 0.452E+01 0.320E+03 0.353E-01 -.618E-02 -.219E+00 -.326E-02 -.165E-02 -.821E-03
0.155E+01 -.422E+01 -.321E+03 -.154E+01 0.422E+01 0.321E+03 -.356E-01 -.699E-02 -.221E+00 0.377E-02 -.161E-02 -.781E-03
0.203E+01 0.864E+01 0.320E+03 -.201E+01 -.863E+01 -.321E+03 -.262E-01 0.894E-02 0.215E+00 0.391E-02 -.145E-02 0.636E-03
0.187E+01 -.943E+02 0.314E+03 -.185E+01 0.943E+02 -.315E+03 -.345E-01 -.371E-01 0.211E+00 0.320E-02 -.148E-02 0.602E-03
0.197E+01 0.986E+02 -.314E+03 -.195E+01 -.986E+02 0.314E+03 -.271E-01 0.470E-01 -.215E+00 0.319E-02 -.116E-02 -.120E-02
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0.348E+00 -.187E+03 0.294E+03 -.367E+00 0.187E+03 -.295E+03 0.273E-01 -.984E-01 0.200E+00 -.257E-02 -.248E-03 0.123E-02
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-----------------------------------------------------------------------------------------------
0.102E+01 -.961E+00 0.217E+01 -.568E-13 -.256E-11 -.881E-12 -.146E+00 0.914E+00 -.857E+00 -.837E+00 0.116E+00 -.141E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83745 9.68760 5.76913 0.005763 -0.003713 0.000652
1.71416 9.84799 15.89089 0.019930 -0.002122 -0.001242
0.29436 9.84696 15.89382 -0.020685 -0.007972 -0.001143
2.41679 9.68719 5.76849 -0.001470 0.015024 -0.001570
0.29091 10.91777 5.89621 -0.016275 0.010642 0.002169
2.41877 8.61785 15.76400 -0.004815 0.012655 0.000948
3.83857 11.07676 15.72547 0.000489 -0.054564 0.019114
1.71220 8.46131 5.92789 0.011701 -0.021127 0.001300
3.83890 8.61871 15.76271 -0.002382 0.001860 0.000816
1.71122 10.91719 5.89643 0.002201 -0.005505 -0.001498
0.29174 8.46159 5.92836 -0.014750 -0.008517 -0.000260
2.41819 11.07467 15.72711 0.011136 -0.010633 0.007234
3.83557 12.08428 6.30704 0.005473 -0.031542 -0.009624
1.71410 7.45008 15.35795 0.009307 -0.015719 -0.005845
0.29304 12.22784 15.28913 -0.012974 -0.001390 0.000459
2.41758 7.30478 6.36730 -0.013765 0.008158 -0.003627
0.29394 7.44934 15.35931 -0.011599 -0.007879 -0.002459
2.41526 12.08374 6.30693 0.000258 -0.003299 -0.000948
3.83771 7.30493 6.36765 0.021569 -0.000400 0.001038
1.71309 12.22921 15.28721 0.010306 0.018297 -0.013252
0.29000 13.12469 6.97452 -0.005217 0.004497 0.002726
2.41878 6.40960 14.68859 -0.020385 0.010305 0.009250
3.83686 13.25922 14.59369 0.011190 -0.029153 0.005451
1.71290 6.28426 7.06605 0.003466 0.002535 0.000568
3.83853 6.40959 14.68840 0.011852 0.013366 0.011658
1.70970 13.12246 6.97709 0.000286 -0.007803 -0.008321
0.29244 6.28435 7.06624 -0.008154 0.008322 -0.003342
2.41711 13.25166 14.58893 -0.021069 -0.009713 0.006532
3.83219 13.97517 7.87154 -0.018897 0.024074 -0.003386
1.71381 5.55772 13.79206 -0.001128 0.000562 0.004208
0.29138 14.07241 13.66746 -0.029554 -0.005646 -0.003120
2.41786 5.46024 7.98880 -0.009603 0.002802 0.003678
0.29351 5.55785 13.79247 -0.005345 0.002326 0.003433
2.41292 13.97465 7.87286 -0.002608 0.025153 0.004028
3.83788 5.46008 7.98880 0.016392 -0.003569 0.010752
1.71105 14.07550 13.66725 0.022055 -0.003168 -0.006121
0.28968 14.59334 8.94302 -0.050383 -0.009318 0.003695
2.41859 4.94688 12.71679 -0.011965 -0.003157 -0.010352
3.83524 14.67536 12.58686 0.146843 0.263914 -0.288980
1.71299 4.88488 9.08410 0.020443 0.013644 -0.010575
3.83855 4.94660 12.71679 0.012371 -0.002132 -0.004885
1.70784 14.59464 8.94310 0.071924 0.038264 0.049502
0.29309 4.88503 9.08429 -0.015438 0.017060 -0.019655
2.41645 14.66040 12.57715 -0.113341 0.019800 -0.010845
3.83350 14.95012 10.13214 0.069868 0.090714 0.263610
1.71337 4.61879 11.52379 0.012398 0.006239 0.016695
0.29081 14.94520 11.37335 -0.104390 -0.017009 -0.006412
2.41818 4.59753 10.28715 -0.015333 0.003781 -0.002650
0.29355 4.61917 11.52409 -0.020144 0.005877 0.006250
2.41066 14.94387 10.13326 0.138357 -0.125335 0.045976
3.83830 4.59713 10.28719 0.002742 0.002573 0.003392
1.70811 14.95347 11.37467 0.132978 0.003668 -0.049808
8.08788 9.69021 5.77497 0.001731 -0.002505 -0.001436
5.96277 9.84755 15.89123 0.020628 0.014676 -0.005293
4.54327 9.84901 15.88802 -0.027346 0.025816 -0.002239
6.66747 9.68882 5.77250 -0.000082 0.008505 -0.002710
4.54211 10.91753 5.89741 -0.029301 0.017745 0.001843
6.66768 8.61670 15.76730 -0.007179 0.000337 -0.002543
8.08732 11.07012 15.73824 0.034451 -0.002463 -0.002489
5.96297 8.46238 5.93056 0.013094 -0.018816 0.000054
8.08811 8.61438 15.77104 0.003406 0.005050 -0.003374
5.96229 10.91854 5.89814 0.010993 0.015074 0.007607
4.54274 8.46156 5.92909 -0.020437 -0.006218 -0.001271
6.66736 11.07431 15.73260 -0.019242 -0.013971 -0.001711
8.08669 12.09057 6.30495 0.017836 -0.027709 -0.010812
5.96324 7.44965 15.35821 0.018332 -0.007380 -0.003839
4.54189 12.23397 15.28919 0.025513 0.040030 -0.021229
6.66796 7.30572 6.36959 -0.016619 0.009814 -0.004256
4.54337 7.45052 15.35691 -0.013884 -0.010441 -0.004507
6.66633 12.08801 6.30425 -0.018452 -0.015313 -0.010205
8.08778 7.30638 6.37063 0.021925 0.003135 0.001121
5.96353 12.23262 15.29313 -0.051141 -0.002239 0.024355
4.53892 13.12383 6.97594 0.010970 0.011483 0.005654
6.66848 6.40875 14.68961 -0.026924 0.011183 0.009955
8.08683 13.24237 14.60190 0.177916 0.208261 -0.141121
5.96313 6.28439 7.06688 0.006588 0.000146 0.002327
8.08828 6.40801 14.69062 0.019491 0.015550 0.011586
5.96011 13.12857 6.97018 -0.049598 -0.010195 -0.030653
4.54276 6.28419 7.06645 -0.007451 0.008185 -0.003855
6.66987 13.25785 14.60672 -0.165186 0.265580 -0.091454
8.08262 13.99840 7.84807 0.111720 0.152143 0.149449
5.96366 5.55734 13.79230 0.005381 -0.000092 0.004116
4.53871 14.10001 13.68205 0.305364 0.030805 0.134494
6.66806 5.45991 7.98931 -0.016340 0.003804 0.002815
4.54337 5.55748 13.79215 -0.002999 -0.002777 -0.001746
6.66479 13.99213 7.85186 -0.145988 0.152157 0.179102
8.08790 5.45999 7.98958 0.018938 -0.003081 0.010506
5.96692 14.12250 13.70535 -0.202363 -0.469455 -0.395285
4.53412 14.60041 8.93808 0.155275 0.160791 0.147562
6.66880 4.94659 12.71710 -0.024076 -0.003596 -0.007965
8.09155 14.64530 12.57925 -0.086415 0.006979 -0.186913
5.96300 4.88424 9.08431 0.025980 0.013143 -0.009278
8.08858 4.94671 12.71735 0.019094 -0.002307 -0.004049
5.95714 14.61855 8.92399 0.005371 -0.176318 0.228163
4.54313 4.88443 9.08417 -0.016285 0.015773 -0.017961
6.66561 14.65630 12.57781 0.248352 0.077900 0.262897
8.08704 14.93119 10.12424 -0.100007 0.085086 0.091274
5.96345 4.61813 11.52408 0.018468 0.007979 0.014279
4.54037 15.00954 11.38356 -0.034243 -0.680312 -0.227615
6.66836 4.59702 10.28748 -0.022695 0.003809 -0.003505
4.54365 4.61814 11.52399 -0.023889 0.007413 0.007767
6.66073 14.93453 10.12616 0.222154 -0.071529 0.045552
8.08839 4.59700 10.28775 0.006238 0.002628 0.001341
5.96492 14.95192 11.37402 -0.256316 0.235983 -0.080465
12.33674 9.69010 5.77596 0.005228 0.007010 -0.001929
10.21308 9.84396 15.90070 0.027694 0.025677 -0.003642
8.79288 9.84383 15.90058 -0.020317 0.011255 -0.002193
10.91659 9.69110 5.77769 -0.005250 -0.007201 -0.002781
8.79205 10.92070 5.90225 -0.018486 0.019533 0.007424
10.91826 8.61433 15.77253 -0.004886 -0.007786 -0.002628
12.33924 11.07097 15.73734 0.011609 0.000925 0.002639
10.21234 8.46436 5.93507 0.015610 -0.007363 0.000990
12.33900 8.61459 15.77194 0.000949 0.017133 0.000377
10.21192 10.92125 5.90479 0.017182 0.024059 0.007575
8.79252 8.46397 5.93433 -0.018013 -0.009064 -0.000797
10.91878 11.07057 15.73757 -0.002280 -0.036496 0.013644
12.33625 12.08923 6.30896 0.026134 -0.016131 -0.008870
10.21339 7.44716 15.36274 0.015074 -0.002713 -0.001296
8.79315 12.22264 15.29542 0.034934 -0.006429 0.022390
10.91739 7.30681 6.37143 -0.012844 0.009296 -0.003056
8.79310 7.44727 15.36225 -0.016459 -0.011519 -0.005882
10.91644 12.09105 6.31057 -0.023226 -0.025601 -0.007709
12.33718 7.30648 6.37083 0.020602 0.005355 -0.001896
10.21478 12.22386 15.29400 -0.023144 0.024804 0.002793
8.79029 13.13651 6.96671 0.064811 -0.005625 -0.033379
10.91855 6.40814 14.69133 -0.018230 0.008723 0.008547
12.33999 13.24391 14.59215 0.039471 0.006627 -0.011019
10.21295 6.28500 7.06812 0.003749 0.001707 0.000267
12.33860 6.40845 14.69113 0.014091 0.013763 0.011993
10.21295 13.13797 6.97113 -0.068301 -0.033578 -0.052458
8.79273 6.28494 7.06803 -0.007677 0.004693 -0.003681
10.92144 13.24325 14.59461 -0.043512 0.010225 -0.034078
12.33705 13.99328 7.86096 0.112338 0.027829 0.056919
10.21374 5.55728 13.79334 0.001581 0.000972 0.003232
8.79569 14.06770 13.67877 -0.019096 0.070191 -0.200932
10.91790 5.46002 7.98978 -0.007942 0.002843 0.003191
8.79337 5.55711 13.79321 -0.005421 -0.001925 -0.000907
10.91897 14.00238 7.85360 -0.088433 0.159752 0.146718
12.33781 5.46014 7.98963 0.013830 -0.003742 0.010557
10.21832 14.06774 13.67167 -0.143114 -0.014510 -0.008918
8.78711 14.63325 8.91607 0.252382 -0.108819 0.206745
10.91870 4.94719 12.71766 -0.014505 -0.002990 -0.010567
12.33891 14.64732 12.57388 0.058751 0.006229 -0.039208
10.21309 4.88440 9.08482 0.020314 0.011836 -0.009399
12.33864 4.94749 12.71753 0.013669 -0.003048 -0.007175
10.21551 14.64558 8.91735 -0.201067 -0.175120 0.245219
8.79322 4.88431 9.08476 -0.015461 0.014328 -0.016146
10.92098 14.64743 12.57659 -0.131931 0.079330 -0.115417
12.34051 14.94044 10.13072 -0.154254 -0.004991 0.004686
10.21356 4.61874 11.52461 0.014409 0.007210 0.012572
8.79349 14.94636 11.36932 -0.060482 -0.083842 0.033687
10.91838 4.59755 10.28789 -0.018069 0.002896 0.000631
8.79370 4.61845 11.52453 -0.019724 0.006976 0.007225
10.91749 14.96097 10.12719 -0.035786 -0.143145 -0.029081
12.33846 4.59762 10.28787 -0.000475 0.003559 0.003089
10.21535 14.95960 11.37538 -0.020353 -0.096321 -0.270102
16.58640 9.68788 5.76919 0.007156 0.002624 -0.000173
14.46435 9.84550 15.89819 0.015347 0.009380 -0.001794
13.04417 9.84508 15.89937 -0.014967 -0.008074 -0.001914
15.16600 9.68875 5.77095 -0.008229 -0.000891 -0.002019
13.04113 10.92010 5.90172 -0.029485 0.012110 0.003937
15.16919 8.61561 15.77019 -0.010630 -0.001685 -0.002753
16.58908 11.07262 15.73271 0.020018 0.004226 0.003455
14.46165 8.46265 5.93105 0.015948 -0.010177 0.000543
16.58945 8.61619 15.76850 0.011403 0.013411 -0.000252
14.46095 10.91902 5.89894 0.016026 0.012036 0.003721
13.04163 8.46359 5.93298 -0.018615 -0.017704 0.001614
15.16908 11.07200 15.73505 -0.002339 -0.015574 0.006632
16.58561 12.08573 6.30454 0.013107 -0.014011 -0.005011
14.46409 7.44837 15.36129 0.012500 -0.000779 0.000201
13.04440 12.22539 15.29357 -0.010615 0.002358 -0.000901
15.16714 7.30563 6.36871 -0.019153 0.005749 -0.001958
13.04365 7.44821 15.36194 -0.008072 -0.019487 -0.007452
15.16566 12.08713 6.30541 -0.007640 -0.019474 -0.009158
16.58708 7.30530 6.36785 0.026362 -0.003685 0.002385
14.46435 12.22603 15.29251 0.004910 0.013951 -0.006165
13.04156 13.13108 6.97372 -0.000224 0.003814 -0.001855
15.16894 6.40898 14.69044 -0.026418 0.008219 0.006815
16.58746 13.24675 14.58954 0.020782 0.009174 -0.003537
14.46271 6.28468 7.06704 0.003542 0.002970 0.000140
16.58879 6.40915 14.69002 0.017821 0.005792 0.005953
14.46174 13.12853 6.97328 0.004321 0.001954 0.005276
13.04232 6.28478 7.06759 -0.000472 0.005774 -0.002738
15.16803 13.24539 14.59035 -0.020760 0.003761 0.000721
16.58563 13.97935 7.86868 0.026796 0.002448 0.011518
14.46379 5.55793 13.79290 0.006519 0.000723 0.004301
13.04364 14.06782 13.66696 -0.033339 -0.017746 0.017470
15.16779 5.46025 7.98920 -0.010636 0.006371 0.000944
13.04348 5.55781 13.79326 -0.005688 0.001557 0.000872
15.16677 13.98202 7.86731 -0.030280 0.004804 0.011511
16.58769 5.46044 7.98895 0.022326 -0.002856 0.008898
14.46257 14.06850 13.66753 0.034499 -0.003141 -0.007591
13.04347 14.60636 8.93806 -0.058950 -0.028074 -0.048149
15.16866 4.94773 12.71725 -0.016802 -0.003324 -0.009728
16.58512 14.64964 12.57454 0.057782 0.000693 -0.011281
14.46308 4.88490 9.08448 0.016186 0.011904 -0.006444
16.58858 4.94753 12.71702 0.013716 -0.003150 -0.006179
14.46196 14.59741 8.94084 0.055194 -0.006763 -0.003445
13.04312 4.88463 9.08479 -0.008925 0.016610 -0.020771
15.16665 14.64692 12.57357 -0.055824 -0.002439 -0.001493
16.58489 14.92364 10.13546 0.078995 -0.011231 0.004604
14.46345 4.61945 11.52431 0.015284 0.006176 0.012036
13.04290 14.94390 11.37027 -0.050562 -0.017987 0.030612
15.16827 4.59815 10.28760 -0.017647 0.003308 -0.001961
13.04366 4.61934 11.52454 -0.019833 0.004961 0.010000
15.16709 14.92279 10.13466 -0.060796 -0.004160 0.006734
16.58833 4.59808 10.28740 0.000472 0.002447 0.004559
14.46108 14.93982 11.37150 0.070269 -0.007179 -0.004038
7.78610 23.22298 9.03938 1.300159 -2.773113 1.514037
9.88389 24.38389 9.13487 -0.748454 -0.537697 1.225799
8.31720 25.27173 10.89880 -0.044698 3.465196 -1.717955
7.46916 24.14267 13.22709 0.304679 -0.164612 0.453023
8.97200 23.35084 11.63537 1.712861 -1.998125 -0.182042
6.54540 23.73402 11.24287 -1.775829 -1.769688 0.035106
5.09683 23.80944 8.70931 -0.301317 -0.126205 0.414927
7.15495 25.00429 8.37333 -0.605960 3.363034 -1.017099
5.61503 25.47859 10.20067 0.192124 0.478746 -0.729706
-----------------------------------------------------------------------------------
total drift: 0.036100 0.069447 -0.099483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1958.4238665276 eV
energy without entropy= -1958.3924300770 energy(sigma->0) = -1958.41338771
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 3.5 %
volume of typ 2: 0.7 %
total charge
# of ion s p d tot
------------------------------------------
1 0.691 1.504 0.038 2.233
2 0.691 1.504 0.038 2.233
3 0.691 1.504 0.038 2.233
4 0.691 1.504 0.038 2.233
5 0.691 1.504 0.038 2.233
6 0.691 1.504 0.038 2.233
7 0.691 1.503 0.038 2.232
8 0.691 1.504 0.038 2.233
9 0.691 1.504 0.038 2.233
10 0.691 1.504 0.038 2.233
11 0.691 1.504 0.038 2.233
12 0.691 1.504 0.038 2.233
13 0.691 1.504 0.038 2.233
14 0.691 1.504 0.038 2.233
15 0.691 1.504 0.038 2.233
16 0.691 1.503 0.038 2.232
17 0.691 1.504 0.038 2.233
18 0.691 1.504 0.038 2.233
19 0.691 1.503 0.038 2.232
20 0.691 1.504 0.038 2.233
21 0.691 1.504 0.038 2.234
22 0.691 1.504 0.038 2.233
23 0.691 1.502 0.038 2.231
24 0.691 1.503 0.038 2.232
25 0.691 1.504 0.038 2.233
26 0.691 1.505 0.038 2.234
27 0.691 1.503 0.038 2.232
28 0.691 1.504 0.038 2.233
29 0.691 1.505 0.038 2.235
30 0.691 1.504 0.038 2.233
31 0.691 1.504 0.038 2.233
32 0.691 1.503 0.038 2.232
33 0.691 1.504 0.038 2.233
34 0.691 1.505 0.038 2.234
35 0.691 1.503 0.038 2.232
36 0.691 1.504 0.038 2.233
37 0.691 1.504 0.038 2.234
38 0.691 1.504 0.038 2.233
39 0.690 1.498 0.038 2.226
40 0.691 1.503 0.038 2.232
41 0.691 1.504 0.038 2.233
42 0.691 1.504 0.038 2.233
43 0.691 1.503 0.038 2.232
44 0.691 1.503 0.038 2.231
45 0.689 1.491 0.037 2.217
46 0.691 1.503 0.038 2.233
47 0.691 1.504 0.038 2.233
48 0.691 1.504 0.038 2.233
49 0.691 1.503 0.038 2.232
50 0.690 1.499 0.038 2.227
51 0.691 1.503 0.038 2.232
52 0.691 1.502 0.038 2.231
53 0.691 1.504 0.038 2.233
54 0.691 1.504 0.038 2.233
55 0.691 1.504 0.038 2.233
56 0.691 1.504 0.038 2.233
57 0.691 1.504 0.038 2.233
58 0.691 1.504 0.038 2.233
59 0.691 1.504 0.038 2.233
60 0.691 1.504 0.038 2.233
61 0.691 1.504 0.038 2.233
62 0.691 1.504 0.038 2.233
63 0.691 1.504 0.038 2.233
64 0.691 1.503 0.038 2.232
65 0.691 1.503 0.038 2.232
66 0.691 1.504 0.038 2.233
67 0.691 1.502 0.038 2.231
68 0.691 1.504 0.038 2.233
69 0.691 1.504 0.038 2.233
70 0.691 1.504 0.038 2.233
71 0.691 1.504 0.038 2.233
72 0.691 1.503 0.038 2.232
73 0.691 1.504 0.038 2.233
74 0.691 1.504 0.038 2.233
75 0.691 1.505 0.038 2.234
76 0.691 1.503 0.038 2.232
77 0.691 1.504 0.038 2.233
78 0.691 1.505 0.038 2.234
79 0.691 1.503 0.038 2.232
80 0.690 1.501 0.038 2.229
81 0.691 1.503 0.038 2.232
82 0.691 1.504 0.038 2.233
83 0.690 1.498 0.038 2.226
84 0.691 1.503 0.038 2.232
85 0.691 1.504 0.038 2.233
86 0.691 1.503 0.038 2.232
87 0.691 1.503 0.038 2.232
88 0.688 1.491 0.037 2.216
89 0.690 1.500 0.038 2.229
90 0.691 1.503 0.038 2.232
91 0.689 1.494 0.037 2.221
92 0.691 1.503 0.038 2.232
93 0.691 1.504 0.038 2.233
94 0.689 1.496 0.037 2.223
95 0.691 1.503 0.038 2.232
96 0.690 1.496 0.038 2.223
97 0.689 1.493 0.037 2.220
98 0.691 1.503 0.038 2.232
99 0.687 1.487 0.037 2.211
100 0.691 1.503 0.038 2.232
101 0.691 1.503 0.038 2.232
102 0.689 1.495 0.037 2.221
103 0.691 1.503 0.038 2.232
104 0.690 1.497 0.038 2.224
105 0.691 1.504 0.038 2.233
106 0.691 1.503 0.038 2.232
107 0.691 1.504 0.038 2.233
108 0.691 1.504 0.038 2.233
109 0.691 1.504 0.038 2.233
110 0.691 1.503 0.038 2.232
111 0.691 1.504 0.038 2.233
112 0.691 1.504 0.038 2.233
113 0.691 1.504 0.038 2.232
114 0.691 1.504 0.038 2.232
115 0.691 1.504 0.038 2.233
116 0.691 1.504 0.038 2.233
117 0.691 1.504 0.038 2.233
118 0.691 1.503 0.038 2.232
119 0.691 1.505 0.038 2.234
120 0.691 1.504 0.038 2.233
121 0.691 1.503 0.038 2.232
122 0.691 1.503 0.038 2.232
123 0.691 1.504 0.038 2.233
124 0.691 1.504 0.038 2.232
125 0.691 1.503 0.038 2.232
126 0.691 1.503 0.038 2.232
127 0.691 1.504 0.038 2.233
128 0.691 1.504 0.038 2.233
129 0.691 1.503 0.038 2.232
130 0.691 1.503 0.038 2.231
131 0.691 1.504 0.038 2.233
132 0.691 1.504 0.038 2.234
133 0.691 1.503 0.038 2.232
134 0.691 1.503 0.038 2.232
135 0.690 1.498 0.038 2.226
136 0.691 1.504 0.038 2.233
137 0.691 1.504 0.038 2.232
138 0.691 1.502 0.038 2.231
139 0.691 1.504 0.038 2.233
140 0.691 1.502 0.038 2.230
141 0.689 1.494 0.037 2.221
142 0.691 1.503 0.038 2.232
143 0.691 1.503 0.038 2.232
144 0.691 1.504 0.038 2.233
145 0.691 1.503 0.038 2.232
146 0.688 1.491 0.037 2.216
147 0.691 1.503 0.038 2.232
148 0.690 1.502 0.038 2.230
149 0.690 1.501 0.038 2.229
150 0.691 1.503 0.038 2.232
151 0.689 1.494 0.037 2.221
152 0.691 1.503 0.038 2.233
153 0.691 1.503 0.038 2.232
154 0.689 1.492 0.037 2.217
155 0.691 1.504 0.038 2.233
156 0.689 1.495 0.037 2.222
157 0.691 1.504 0.038 2.233
158 0.691 1.504 0.038 2.233
159 0.691 1.504 0.038 2.233
160 0.691 1.504 0.038 2.233
161 0.691 1.504 0.038 2.233
162 0.691 1.504 0.038 2.233
163 0.691 1.504 0.038 2.233
164 0.691 1.504 0.038 2.233
165 0.691 1.504 0.038 2.233
166 0.691 1.504 0.038 2.233
167 0.691 1.504 0.038 2.233
168 0.691 1.504 0.038 2.233
169 0.691 1.504 0.038 2.233
170 0.691 1.503 0.038 2.232
171 0.691 1.504 0.038 2.233
172 0.691 1.504 0.038 2.233
173 0.691 1.504 0.038 2.233
174 0.691 1.504 0.038 2.233
175 0.691 1.504 0.038 2.233
176 0.691 1.504 0.038 2.233
177 0.691 1.504 0.038 2.233
178 0.691 1.504 0.038 2.233
179 0.691 1.504 0.038 2.233
180 0.691 1.504 0.038 2.232
181 0.691 1.504 0.038 2.233
182 0.691 1.504 0.038 2.233
183 0.691 1.504 0.038 2.233
184 0.691 1.504 0.038 2.233
185 0.691 1.505 0.038 2.234
186 0.691 1.504 0.038 2.233
187 0.691 1.504 0.038 2.233
188 0.691 1.504 0.038 2.233
189 0.691 1.504 0.038 2.233
190 0.691 1.504 0.038 2.234
191 0.691 1.503 0.038 2.232
192 0.691 1.504 0.038 2.233
193 0.691 1.502 0.038 2.231
194 0.691 1.504 0.038 2.233
195 0.691 1.504 0.038 2.234
196 0.691 1.504 0.038 2.233
197 0.691 1.504 0.038 2.233
198 0.691 1.504 0.038 2.233
199 0.691 1.503 0.038 2.233
200 0.691 1.504 0.038 2.233
201 0.691 1.504 0.038 2.233
202 0.691 1.503 0.038 2.232
203 0.691 1.503 0.038 2.232
204 0.691 1.504 0.038 2.233
205 0.691 1.503 0.038 2.232
206 0.691 1.504 0.038 2.234
207 0.691 1.504 0.038 2.233
208 0.691 1.504 0.038 2.233
209 0.270 0.169 5.565 6.004
210 0.227 0.058 5.599 5.884
211 0.251 0.173 5.538 5.962
212 0.266 0.072 5.636 5.973
213 0.258 0.134 5.592 5.984
214 0.283 0.210 5.516 6.009
215 0.237 0.073 5.620 5.929
216 0.276 0.153 5.604 6.033
217 0.268 0.115 5.608 5.991
--------------------------------------------------
tot 146.01 313.74 58.19 517.94
total amount of memory used by VASP MPI-rank0 1060986. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24856. kBytes
fftplans : 128280. kBytes
grid : 259190. kBytes
one-center: 3374. kBytes
wavefun : 615286. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1419.068
User time (sec): 1173.011
System time (sec): 246.057
Elapsed time (sec): 1419.508
Maximum memory used (kb): 1911460.
Average memory used (kb): N/A
Minor page faults: 772855
Major page faults: 0
Voluntary context switches: 20328